Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF26 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:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2336,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2013,2.0938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071367/Gau-30826.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071367/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF26/ #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/ CONF26 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 1 1 1 2 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9807 0.9702 1.6014 1.7869 0.9677 1.0038 0.9586 1.7488 1.5817 1.0028 0.9588 0.9686 1.7701 0.9813 0.9585 0.9849 0.9581 1.7162 0.959 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 18 20 21 21 104.4182 104.3824 106.6177 163.963 106.9251 106.5792 124.6011 106.9118 115.1472 105.6873 103.8558 99.1895 108.8543 98.0348 111.0117 105.565 107.1906 111.2322 100.5468 105.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 1 11 16 5 5 1 11 16 5 6 8 14 17 21 6 8 14 17 21 7 7 13 19 19 7 7 13 19 19 13 11 1 7 1 13 11 1 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7187 166.5505 173.7957 168.1515 183.6575 176.8134 179.4203 169.3762 188.3986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 8 2 2 3 3 1 1 9 9 21 21 6 6 9 9 4 4 12 12 18 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 16 2 2 7 7 7 7 13 13 7 7 7 7 19 19 19 19 13 13 13 13 19 19 13 13 6 10 6 10 14 15 8 10 8 10 17 20 17 20 2 15 2 15 20 21 58.6128 -53.1499 74.1951 -163.8552 -35.095 86.8547 -20.2024 89.9497 -157.5308 86.3713 66.0245 -50.0733 -62.0077 -174.8401 170.2094 57.377 -42.133 -154.1932 64.2017 -47.8584 -66.6842 -175.8145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 391.9364196325 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= 2.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 38 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00112 0.00205 0.00279 0.00487 0.00832 0.00997 0.01065 0.01360 0.01649 0.02000 0.02041 0.02105 0.02401 0.02644 0.03393 0.03702 0.04180 0.04843 0.05019 0.05781 0.06674 0.06757 0.06973 0.08127 0.08153 0.08460 0.08920 0.09658 0.10915 0.11483 0.12551 0.13757 0.14645 0.16076 0.16314 0.19319 0.22113 0.27087 0.30843 0.46721 0.47560 0.50214 0.50875 0.51103 0.51917 0.53426 0.54293 0.54599 0.55722 0.55820 0.55854 0.55902 0.62609 1.36674 2.90557 7.54599 -2.43865071e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.85050 1.83838 3.12451 3.44874 1.83677 1.88755 1.81741 3.37880 3.09971 1.88714 1.81634 1.83815 3.36395 1.85883 1.81524 1.86101 1.81710 3.31797 1.81673 1.85448 1.82555 1.88130 1.89956 2.82276 1.86675 1.84055 2.20197 1.86672 2.13744 1.85968 1.81364 1.76096 1.96646 1.71083 2.23674 1.86791 1.87231 2.12438 1.82256 1.85706 3.01641 3.01826 2.85470 2.93822 2.87554 3.23999 3.09804 3.02328 2.95010 3.22032 0.74805 -1.27163 1.31232 -2.67743 -0.63390 1.65955 0.07809 2.15724 -2.69582 1.47293 1.17067 -0.94377 -1.21072 2.84127 2.85997 0.62877 -0.84169 3.13036 1.03078 -1.28035 -0.93063 -2.96532 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00009 0.00003 -0.00000 0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00007 -0.00009 -0.00003 0.00006 0.00000 0.00000 -0.00007 -0.00002 0.00004 0.00007 0.00001 0.00001 -0.00024 0.00004 -0.00002 0.00002 0.00002 -0.00000 0.00002 -0.00006 -0.00020 0.00004 0.00004 -0.00002 0.00015 0.00027 0.00034 0.00017 0.00025 0.00021 0.00029 -0.00039 -0.00029 -0.00019 -0.00028 -0.00014 -0.00023 0.00028 0.00063 0.00024 0.00059 0.00011 0.00000 0.00007 -0.00003 -0.00024 -0.00011 -0.00001 0.00000 -0.00014 -0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00006 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00008 -0.00001 -0.00008 0.00010 -0.00003 0.00003 -0.00008 0.00009 0.00006 0.00002 -0.00001 -0.00008 0.00006 0.00004 -0.00018 0.00004 0.00001 -0.00001 0.00010 0.00001 -0.00006 0.00023 -0.00007 -0.00006 -0.00011 0.00015 -0.00025 0.00004 0.00003 -0.00002 0.00034 0.00048 -0.00022 -0.00014 -0.00013 -0.00004 -0.00036 -0.00037 0.00017 0.00007 0.00027 0.00017 -0.00010 -0.00016 -0.00001 -0.00007 0.00000 0.00020 -0.00004 0.00016 0.00017 0.00007 -0.00001 0.00001 -0.00028 -0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00015 0.00005 -0.00001 -0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00009 -0.00001 -0.00014 0.00009 -0.00003 0.00009 -0.00017 0.00006 0.00013 0.00002 -0.00001 -0.00015 0.00004 0.00008 -0.00011 0.00005 0.00002 -0.00025 0.00015 -0.00001 -0.00004 0.00025 -0.00007 -0.00004 -0.00017 -0.00005 -0.00021 0.00009 0.00001 0.00013 0.00061 0.00083 -0.00005 0.00012 0.00008 0.00025 -0.00075 -0.00065 -0.00003 -0.00021 0.00012 -0.00006 0.00018 0.00047 0.00024 0.00052 0.00011 0.00020 0.00003 0.00013 -0.00007 -0.00004 1.85048 1.83840 3.12424 3.44873 1.83678 1.88757 1.81741 3.37876 3.09955 1.88719 1.81634 1.83815 3.36391 1.85883 1.81523 1.86100 1.81710 3.31800 1.81673 1.85446 1.82546 1.88129 1.89942 2.82284 1.86672 1.84065 2.20180 1.86678 2.13756 1.85970 1.81364 1.76081 1.96650 1.71091 2.23663 1.86796 1.87233 2.12413 1.82271 1.85705 3.01637 3.01850 2.85463 2.93818 2.87537 3.23995 3.09783 3.02337 2.95011 3.22045 0.74866 -1.27080 1.31227 -2.67731 -0.63381 1.65979 0.07735 2.15658 -2.69585 1.47272 1.17079 -0.94383 -1.21053 2.84174 2.86020 0.62929 -0.84158 3.13057 1.03081 -1.28022 -0.93070 -2.96536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.000658 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.191384e-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 1 1 1 2 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9792 0.9728 1.6534 1.825 0.972 0.9988 0.9617 1.788 1.6403 0.9986 0.9612 0.9727 1.7801 0.9836 0.9606 0.9848 0.9616 1.7558 0.9614 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 18 20 21 21 104.5962 107.7905 108.8367 161.7322 106.9569 105.456 126.1636 106.9555 122.4662 106.5517 103.9141 100.8957 112.6699 98.0233 128.1556 107.0232 107.2755 121.7181 104.425 106.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 1 11 16 5 5 1 11 16 6 8 14 17 21 6 8 14 17 7 7 13 19 19 7 7 13 19 13 11 1 7 1 13 11 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.8276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9333 163.5621 168.3473 164.7562 185.638 177.5045 173.2213 169.0283 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 8 2 2 3 3 1 1 9 9 21 21 6 6 9 9 4 4 12 12 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 2 2 7 7 7 7 13 13 7 7 7 7 19 19 19 19 13 13 13 13 19 13 13 6 10 6 10 14 15 8 10 8 10 17 20 17 20 2 15 2 15 20 42.8601 -72.8588 75.1902 -153.4052 -36.3195 95.0851 4.4745 123.6005 -154.4592 84.3925 67.0743 -54.0739 -69.3689 162.793 163.8641 36.026 -48.2254 179.3566 59.0594 -73.3587 -53.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0182062042 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:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2337,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2014,2.0938; 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0.000000 0.979240 0.000000 0.972830 1.544489 0.000000 3.262887 3.071284 2.663701 0.000000 4.010185 4.191541 3.848129 3.140823 0.000000 3.397982 3.669227 3.427606 3.434429 0.998850 0.000000 2.646780 3.080264 3.069442 4.201751 2.631411 1.640295 0.000000 1.653422 2.163817 2.172298 3.729290 3.025215 2.154818 0.998633 0.000000 4.838929 4.958351 4.762696 3.925308 0.961731 1.575742 3.123904 3.703576 0.000000 3.105047 3.718220 3.519449 4.963939 3.269054 2.303704 0.961168 1.570987 3.711344 0.000000 3.581357 3.220290 3.210761 0.971976 2.899306 3.253924 4.139598 3.797443 3.521964 5.003162 0.000000 3.592845 3.399211 3.296057 1.531532 1.945824 2.393618 3.515704 3.382798 2.552292 4.368673 0.972706 0.000000 2.771932 1.824997 3.028255 2.983375 4.615987 4.364650 4.233160 3.553435 5.220634 5.067091 2.733593 3.225838 0.000000 2.968417 2.190730 2.996356 2.183504 3.925703 3.857722 4.092173 3.529118 4.520267 4.985592 1.780126 2.334470 0.983648 0.000000 3.483201 2.533654 3.880313 3.738427 4.998033 4.728750 4.563211 4.010052 5.462156 5.420005 3.289383 3.692651 0.960582 1.563177 0.000000 2.881331 3.208837 1.928226 1.959682 3.818715 3.866148 4.240701 3.620279 4.761701 4.693096 2.880983 3.069567 4.021383 3.582012 4.933918 0.000000 3.371742 3.823833 2.491000 2.320171 3.369786 3.520839 4.112116 3.692764 4.287384 4.481294 3.137619 3.057578 4.694210 4.152474 5.549615 0.984805 0.000000 3.517665 3.846460 2.549731 2.667857 4.742230 4.809241 5.117711 4.448322 5.677279 5.498172 3.634460 3.942071 4.630308 4.264957 5.575614 0.961568 1.567444 0.000000 4.460527 4.975403 3.789305 3.339820 2.745096 3.117899 4.110233 4.112317 3.460741 4.349224 3.833089 3.336179 5.814947 5.152053 6.535362 2.716223 1.755792 3.268737 0.000000 5.366503 5.822136 4.657301 3.806214 3.261196 3.824188 4.978526 5.032642 3.816765 5.228128 4.260304 3.792283 6.504342 5.762638 7.209854 3.348750 2.404560 3.764989 0.961371 0.000000 4.264767 4.689735 3.748908 3.135823 1.787982 2.268583 3.499586 3.653235 2.480162 3.849564 3.395236 2.706901 5.409743 4.710278 6.029770 3.025081 2.214568 3.771346 0.981346 1.555656 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:-1.3675,.4326,-1.5549;-2.0792,.209,-.9206;-.7849,-.3465,-1.5543;-.2203,-1.5942,.7304;1.3651,1.0536,1.3137;.8994,1.6519,.6634;.0248,2.4178,-.4938;-.5337,1.7232,-.9442;1.6326,1.6018,2.0573;.4347,2.935,-1.1926;-.5095,-1.1462,1.5431;.0967,-.3895,1.6214;-2.9502,-.4025,.562;-2.1603,-.6586,1.0894;-3.535,.0831,1.1493;.45,-1.7572,-1.1038;1.3702,-1.4409,-.9518;.5056,-2.5432,-1.6549;2.7916,-.6175,-.332;3.5012,-1.0951,.107;2.4379,.0193,.3256; 1.3373997 0.9498239 0.8403818 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= 2.96D-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 1.48245585e+00 3.43451210e-01 3.53110934e-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 -0.001240770 0.000047324 -0.000993491 0.001447412 -0.000752619 -0.001186942 0.002491799 0.002171508 0.000908493 0.000538653 0.004256534 -0.000587004 0.003359668 0.000630707 -0.000992564 -0.000873962 -0.001004811 0.000442735 -0.000090434 -0.001164216 0.000481842 -0.000469855 0.000555476 -0.001110919 -0.001296399 -0.001806143 0.002430919 -0.003357771 0.001425440 -0.000704532 0.001737899 -0.002633896 -0.001475674 -0.002983682 0.000832554 0.002856398 -0.000167220 0.001896612 -0.002707852 0.001061505 -0.000744610 0.002484335 -0.000908111 -0.003777928 -0.000278391 -0.001056504 -0.004979669 -0.002104688 -0.000226132 0.001957515 0.001630844 0.001981764 0.002729284 -0.001176225 -0.000738286 0.001570634 -0.002467758 0.001642141 0.000852164 0.003235359 -0.000851714 -0.002061861 0.001315115 0.004979669 0.001881300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323314308562 -535.323315506743 -0.000001198182 -535.323315511948 -0.000000005205 -535.323315520652 -0.000000008704 -535.323315521331 -0.000000000678 -535.323315521342 -0.000000000012 -535.323315521343 -0.000000000001 -535.323315521 7 5.336122992838e+02 -2.043886456826e+03 5.862859820396e+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) PT7172S Mon Apr 24 10:41:40 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 -0.684971 0.383909 0.353535 0.302687 -0.781531 0.445768 -0.701379 0.420118 0.299383 0.269707 -0.609138 0.344854 -0.653883 0.385332 0.254995 -0.744049 0.403916 0.302936 -0.638218 0.261371 0.384659 -0.00000 -19.14456 -19.14233 -19.14089 -19.12407 -19.11276 -19.11131 -19.10538 -1.04115 -1.03227 -1.02351 -1.01212 -1.00837 -0.99559 -0.98790 -0.56774 -0.55873 -0.54874 -0.53534 -0.53270 -0.52209 -0.51388 -0.44906 -0.43491 -0.41094 -0.40031 -0.38663 -0.38460 -0.35795 -0.34307 -0.34155 -0.33248 -0.32395 -0.31596 -0.30572 -0.30111 -0.00608 0.02574 0.03382 0.04768 0.05210 0.09138 0.10228 0.11011 0.11679 0.12227 0.12675 0.13356 0.14965 0.15177 0.16317 0.16932 0.18087 0.18405 0.19536 0.20323 0.21120 0.21470 0.22178 0.22773 0.24696 0.25063 0.25472 0.25821 0.26390 0.26590 0.27487 0.28235 0.29357 0.30263 0.32565 0.32881 0.34819 0.35944 0.36238 0.41958 0.43586 0.48983 0.49378 0.50416 0.51226 0.51948 0.53491 0.55213 0.56540 0.57479 0.58131 0.58830 0.62294 0.62525 0.62951 0.64443 0.91074 0.93480 0.93659 0.96220 0.98108 0.99232 0.99489 1.01252 1.02029 1.03209 1.03406 1.04314 1.05185 1.06545 1.06648 1.07847 1.08220 1.09572 1.10308 1.10619 1.12581 1.21659 1.22702 1.24588 1.26027 1.27166 1.29667 1.29928 1.31472 1.33416 1.34080 1.35929 1.36895 1.39210 1.40372 1.42219 1.44531 1.45510 1.45825 1.48348 1.51674 1.55151 1.56655 1.58874 1.60169 1.60793 1.63478 1.66348 1.68128 1.69449 1.71727 1.77530 1.78522 1.81303 1.82375 1.84190 2.00133 2.01368 2.02704 2.03114 2.03612 2.17249 2.22173 2.26369 2.29571 2.30299 2.31184 2.32100 2.36389 2.41714 2.46778 2.46866 2.48376 2.49942 2.51261 2.62054 2.64026 2.67490 2.68865 2.72477 2.73335 2.76244 2.77327 2.84347 3.05975 3.07464 3.09491 3.10040 3.11531 3.12176 3.13036 3.13992 3.14933 3.15127 3.15678 3.17885 3.20265 3.20385 3.29103 3.30172 3.31009 3.31539 3.32297 3.37048 3.37972 3.66830 3.67964 3.69632 3.70727 3.72078 3.74756 3.77078 3.88175 3.88733 3.90618 3.91687 3.91912 3.93354 3.94622 4.95807 4.97651 4.99069 5.00004 5.00826 5.01649 5.06235 5.36100 5.36847 5.37643 5.40584 5.42277 5.46292 5.48235 5.63405 5.64731 5.65833 5.66359 5.68407 5.70403 5.72960 49.85149 49.86945 49.89335 49.89744 49.92127 49.93859 49.95979 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 -0.662437 0.366461 0.349134 0.306575 -0.751991 0.427905 -0.692508 0.407506 0.297965 0.271573 -0.611463 0.346817 -0.661575 0.369530 0.267058 -0.724433 0.391326 0.298897 -0.645096 0.272019 0.376739 -0.00000 1.47842911e+00 1.43671354e-01 4.08755284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7578 0.3652 1.0390 3.9158 -41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665 0.7752 2.4869 -3.2620 -3.4004 -0.6219 7.3665 18.5503 -6.0630 7.3010 25.0359 1.8568 33.4056 10.2517 11.0886 -21.9222 -1.2660 -754.2642 -476.0104 -396.6034 -98.7428 -10.8638 13.7911 21.0027 -6.0464 51.5966 -223.1122 -197.2148 -112.2573 16.7803 -0.1156 11.9356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233155 2.046E-9 1.017E-5 -1.7903222,2.7500154,-0.9596931,5.5961885,-1.8549093,0.9026187 C01 [X(H14O7)] -0.2792912 0.5419865 1.4148222 -0.000023409 -0.000018302 -0.000009979 0.000016383 0.000027733 -0.000001664 -0.000003498 -0.000005408 0.000002492 -0.000001929 -0.000007672 -0.000007911 -0.000013708 -0.000007260 -0.000004473 0.000004205 -0.000003948 0.000006354 -0.000003329 0.000005950 0.000003213 0.000009915 -0.000000003 0.000001076 0.000001055 0.000006402 -0.000003601 0.000005023 -0.000004073 -0.000001796 -0.000005933 -0.000012153 0.000012678 0.000010916 0.000002449 -0.000006569 -0.000020170 -0.000013936 0.000019836 0.000014138 0.000006433 -0.000005600 0.000005276 0.000008646 -0.000005632 0.000003692 0.000020137 0.000008146 0.000000978 -0.000001662 -0.000013282 -0.000003611 -0.000006078 0.000001685 0.000007338 -0.000021051 0.000007038 -0.000005358 0.000002278 -0.000005894 0.000002026 0.000021518 0.000003883 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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF26 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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; Optimization 7H2O-solo/ CONF26 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/CONF26/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 1 1 1 2 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9792 0.9728 1.6534 1.825 0.972 0.9988 0.9617 1.788 1.6403 0.9986 0.9612 0.9727 1.7801 0.9836 0.9606 0.9848 0.9616 1.7558 0.9614 0.9813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 18 20 21 21 104.5962 107.7905 108.8367 161.7322 106.9569 105.456 126.1636 106.9555 122.4662 106.5517 103.9141 100.8957 112.6699 98.0233 128.1556 107.0232 107.2755 121.7181 104.425 106.4015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 1 11 16 5 5 1 11 16 5 6 8 14 17 21 6 8 14 17 21 7 7 13 19 19 7 7 13 19 19 13 11 1 7 1 13 11 1 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.8276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9333 163.5621 168.3473 164.7562 185.638 177.5045 173.2213 169.0283 184.511 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 8 2 2 3 3 1 1 9 9 21 21 6 6 9 9 4 4 12 12 18 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 16 2 2 7 7 7 7 13 13 7 7 7 7 19 19 19 19 13 13 13 13 19 19 13 13 6 10 6 10 14 15 8 10 8 10 17 20 17 20 2 15 2 15 20 21 42.8601 -72.8588 75.1902 -153.4052 -36.3195 95.0851 4.4745 123.6005 -154.4592 84.3925 67.0743 -54.0739 -69.3689 162.793 163.8641 36.026 -48.2254 179.3566 59.0594 -73.3587 -53.3214 -169.9002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00088 0.00113 0.00152 0.00219 0.00438 0.00572 0.00687 0.00804 0.00921 0.01195 0.01322 0.01400 0.01434 0.01574 0.01634 0.01735 0.01991 0.02091 0.02183 0.02280 0.02386 0.02586 0.02612 0.02802 0.03037 0.03220 0.03767 0.03967 0.05110 0.06387 0.07237 0.07623 0.08413 0.08940 0.10117 0.12881 0.16478 0.21916 0.22327 0.41903 0.42056 0.46255 0.46536 0.46793 0.48052 0.48224 0.48731 0.49442 0.54126 0.54224 0.54246 0.54265 0.54484 1.29125 2.02005 2.20893 Angle between quadratic step and forces= 82.77 degrees. 1 2 3 0.00068991 0.00000112 0.00000000 0.00000056 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.85050 1.83838 3.12451 3.44874 1.83677 1.88755 1.81741 3.37880 3.09971 1.88714 1.81634 1.83815 3.36395 1.85883 1.81524 1.86101 1.81710 3.31797 1.81673 1.85448 1.82555 1.88130 1.89956 2.82276 1.86675 1.84055 2.20197 1.86672 2.13744 1.85968 1.81364 1.76096 1.96646 1.71083 2.23674 1.86791 1.87231 2.12438 1.82256 1.85706 3.01641 3.01826 2.85470 2.93822 2.87554 3.23999 3.09804 3.02328 2.95010 3.22032 0.74805 -1.27163 1.31232 -2.67743 -0.63390 1.65955 0.07809 2.15724 -2.69582 1.47293 1.17067 -0.94377 -1.21072 2.84127 2.85997 0.62877 -0.84169 3.13036 1.03078 -1.28035 -0.93063 -2.96532 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00007 -0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00021 -0.00013 -0.00000 -0.00003 -0.00001 0.00037 -0.00005 0.00002 -0.00001 -0.00002 -0.00013 -0.00002 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 -0.00006 -0.00018 -0.00012 -0.00048 -0.00007 -0.00001 0.00026 -0.00009 0.00042 0.00023 -0.00005 -0.00001 -0.00070 0.00011 0.00093 0.00116 0.00018 0.00000 0.00067 0.00047 0.00010 -0.00003 0.00054 -0.00028 -0.00005 -0.00031 -0.00004 -0.00024 0.00003 -0.00003 0.00024 0.00310 0.00378 -0.00029 0.00024 0.00009 0.00061 -0.00315 -0.00129 -0.00033 -0.00085 -0.00041 -0.00093 0.00079 -0.00027 0.00055 -0.00052 0.00057 -0.00148 0.00021 -0.00183 0.00137 0.00050 -0.00003 0.00000 -0.00021 -0.00013 -0.00000 -0.00003 -0.00001 0.00037 -0.00005 0.00002 -0.00001 -0.00002 -0.00013 -0.00002 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 -0.00006 -0.00018 -0.00012 -0.00048 -0.00007 -0.00001 0.00026 -0.00009 0.00042 0.00023 -0.00005 -0.00001 -0.00070 0.00011 0.00093 0.00116 0.00018 0.00000 0.00067 0.00047 0.00010 -0.00003 0.00054 -0.00028 -0.00005 -0.00031 -0.00004 -0.00024 0.00003 -0.00003 0.00024 0.00310 0.00378 -0.00029 0.00024 0.00009 0.00061 -0.00315 -0.00129 -0.00033 -0.00085 -0.00041 -0.00093 0.00079 -0.00027 0.00055 -0.00052 0.00057 -0.00148 0.00021 -0.00183 0.00137 0.00050 1.85047 1.83838 3.12431 3.44861 1.83677 1.88752 1.81739 3.37917 3.09966 1.88717 1.81633 1.83813 3.36382 1.85881 1.81520 1.86096 1.81708 3.31805 1.81671 1.85442 1.82537 1.88118 1.89908 2.82269 1.86674 1.84081 2.20188 1.86714 2.13767 1.85963 1.81363 1.76026 1.96657 1.71176 2.23789 1.86809 1.87231 2.12505 1.82303 1.85716 3.01638 3.01880 2.85442 2.93816 2.87523 3.23995 3.09780 3.02331 2.95007 3.22056 0.75115 -1.26784 1.31203 -2.67719 -0.63381 1.66016 0.07494 2.15594 -2.69615 1.47208 1.17026 -0.94470 -1.20992 2.84100 2.86051 0.62825 -0.84113 3.12888 1.03099 -1.28218 -0.92926 -2.96482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.001703 0.000690 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.684081e-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 1 1 1 2 4 5 5 5 6 7 7 11 11 13 13 16 16 17 19 19 2 3 8 13 11 6 9 21 7 8 10 12 14 14 15 17 18 19 20 21 0.9792 0.9728 1.6534 1.825 0.972 0.9988 0.9617 1.788 1.6403 0.9986 0.9612 0.9727 1.7801 0.9836 0.9606 0.9848 0.9616 1.7558 0.9614 0.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 17 17 17 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 19 19 19 3 8 8 13 9 21 21 8 10 10 12 14 14 14 15 15 18 20 21 21 104.5962 107.7905 108.8367 161.7322 106.9569 105.456 126.1636 106.9555 122.4662 106.5517 103.9141 100.8957 112.6699 98.0233 128.1556 107.0232 107.2755 121.7181 104.425 106.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 1 11 16 5 5 1 11 16 6 8 14 17 21 6 8 14 17 7 7 13 19 19 7 7 13 19 13 11 1 7 1 13 11 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.8276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9333 163.5621 168.3473 164.7562 185.638 177.5045 173.2213 169.0283 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 8 2 2 3 3 1 1 9 9 21 21 6 6 9 9 4 4 12 12 18 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 16 2 2 7 7 7 7 13 13 7 7 7 7 19 19 19 19 13 13 13 13 19 13 13 6 10 6 10 14 15 8 10 8 10 17 20 17 20 2 15 2 15 20 42.8601 -72.8588 75.1902 -153.4052 -36.3195 95.0851 4.4745 123.6005 -154.4592 84.3925 67.0743 -54.0739 -69.3689 162.793 163.8641 36.026 -48.2254 179.3566 59.0594 -73.3587 -53.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.6825453862 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) -0.0176854045 0.000000 0.979240 0.000000 0.972830 1.544489 0.000000 3.262887 3.071284 2.663701 0.000000 4.010185 4.191541 3.848129 3.140823 0.000000 3.397982 3.669227 3.427606 3.434429 0.998850 0.000000 2.646780 3.080264 3.069442 4.201751 2.631411 1.640295 0.000000 1.653422 2.163817 2.172298 3.729290 3.025215 2.154818 0.998633 0.000000 4.838929 4.958351 4.762696 3.925308 0.961731 1.575742 3.123904 3.703576 0.000000 3.105047 3.718220 3.519449 4.963939 3.269054 2.303704 0.961168 1.570987 3.711344 0.000000 3.581357 3.220290 3.210761 0.971976 2.899306 3.253924 4.139598 3.797443 3.521964 5.003162 0.000000 3.592845 3.399211 3.296057 1.531532 1.945824 2.393618 3.515704 3.382798 2.552292 4.368673 0.972706 0.000000 2.771932 1.824997 3.028255 2.983375 4.615987 4.364650 4.233160 3.553435 5.220634 5.067091 2.733593 3.225838 0.000000 2.968417 2.190730 2.996356 2.183504 3.925703 3.857722 4.092173 3.529118 4.520267 4.985592 1.780126 2.334470 0.983648 0.000000 3.483201 2.533654 3.880313 3.738427 4.998033 4.728750 4.563211 4.010052 5.462156 5.420005 3.289383 3.692651 0.960582 1.563177 0.000000 2.881331 3.208837 1.928226 1.959682 3.818715 3.866148 4.240701 3.620279 4.761701 4.693096 2.880983 3.069567 4.021383 3.582012 4.933918 0.000000 3.371742 3.823833 2.491000 2.320171 3.369786 3.520839 4.112116 3.692764 4.287384 4.481294 3.137619 3.057578 4.694210 4.152474 5.549615 0.984805 0.000000 3.517665 3.846460 2.549731 2.667857 4.742230 4.809241 5.117711 4.448322 5.677279 5.498172 3.634460 3.942071 4.630308 4.264957 5.575614 0.961568 1.567444 0.000000 4.460527 4.975403 3.789305 3.339820 2.745096 3.117899 4.110233 4.112317 3.460741 4.349224 3.833089 3.336179 5.814947 5.152053 6.535362 2.716223 1.755792 3.268737 0.000000 5.366503 5.822136 4.657301 3.806214 3.261196 3.824188 4.978526 5.032642 3.816765 5.228128 4.260304 3.792283 6.504342 5.762638 7.209854 3.348750 2.404560 3.764989 0.961371 0.000000 4.264767 4.689735 3.748908 3.135823 1.787982 2.268583 3.499586 3.653235 2.480162 3.849564 3.395236 2.706901 5.409743 4.710278 6.029770 3.025081 2.214568 3.771346 0.981346 1.555656 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:-1.3675,.4326,-1.5549;-2.0792,.209,-.9206;-.7849,-.3465,-1.5543;-.2203,-1.5942,.7304;1.3651,1.0536,1.3137;.8994,1.6519,.6634;.0248,2.4178,-.4938;-.5337,1.7232,-.9442;1.6326,1.6018,2.0573;.4347,2.935,-1.1926;-.5095,-1.1462,1.5431;.0967,-.3895,1.6214;-2.9502,-.4025,.562;-2.1603,-.6586,1.0894;-3.535,.0831,1.1493;.45,-1.7572,-1.1038;1.3702,-1.4409,-.9518;.5056,-2.5432,-1.6549;2.7916,-.6175,-.332;3.5012,-1.0951,.107;2.4379,.0193,.3256; 1.3373997 0.9498239 0.8403818 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= 2.96D-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 -535.323315521343 -535.323315521 1 5.336123023281e+02 -2.043886457154e+03 5.862859793227e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.07D+01 1.39D+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= 1.76D+00 1.98D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.45D-02 1.43D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.90D-05 8.38D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.00D-08 1.83D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.10D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.589 -0.117 61.163 0.643 1.001 58.642 73.412 -0.537 71.590 0.664 2.194 70.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1608.300S Mon Apr 24 10:45:02 2023 -19.14456 -19.14233 -19.14089 -19.12407 -19.11276 -19.11131 -19.10538 -1.04115 -1.03227 -1.02351 -1.01212 -1.00837 -0.99559 -0.98790 -0.56774 -0.55873 -0.54874 -0.53534 -0.53270 -0.52209 -0.51388 -0.44906 -0.43491 -0.41094 -0.40031 -0.38663 -0.38460 -0.35795 -0.34307 -0.34155 -0.33248 -0.32395 -0.31596 -0.30572 -0.30111 -0.00608 0.02574 0.03382 0.04768 0.05210 0.09138 0.10228 0.11011 0.11679 0.12227 0.12675 0.13356 0.14965 0.15177 0.16317 0.16932 0.18087 0.18405 0.19536 0.20323 0.21120 0.21470 0.22178 0.22773 0.24696 0.25063 0.25472 0.25821 0.26390 0.26590 0.27487 0.28235 0.29357 0.30263 0.32565 0.32881 0.34819 0.35944 0.36238 0.41958 0.43586 0.48983 0.49378 0.50416 0.51226 0.51948 0.53491 0.55213 0.56540 0.57479 0.58131 0.58830 0.62294 0.62525 0.62951 0.64443 0.91074 0.93480 0.93659 0.96220 0.98108 0.99232 0.99489 1.01252 1.02029 1.03209 1.03406 1.04314 1.05185 1.06545 1.06648 1.07847 1.08220 1.09572 1.10308 1.10619 1.12581 1.21659 1.22702 1.24588 1.26027 1.27166 1.29667 1.29928 1.31472 1.33416 1.34080 1.35929 1.36895 1.39210 1.40372 1.42219 1.44531 1.45510 1.45825 1.48348 1.51674 1.55151 1.56655 1.58874 1.60169 1.60793 1.63478 1.66348 1.68128 1.69449 1.71727 1.77530 1.78522 1.81303 1.82375 1.84190 2.00133 2.01368 2.02704 2.03114 2.03612 2.17249 2.22173 2.26369 2.29571 2.30299 2.31184 2.32100 2.36389 2.41714 2.46778 2.46866 2.48376 2.49942 2.51261 2.62054 2.64026 2.67490 2.68865 2.72477 2.73335 2.76244 2.77327 2.84347 3.05975 3.07464 3.09491 3.10040 3.11531 3.12176 3.13036 3.13992 3.14933 3.15127 3.15678 3.17885 3.20265 3.20385 3.29103 3.30172 3.31009 3.31539 3.32297 3.37048 3.37972 3.66830 3.67964 3.69632 3.70727 3.72078 3.74756 3.77078 3.88175 3.88733 3.90618 3.91687 3.91912 3.93354 3.94622 4.95807 4.97651 4.99069 5.00004 5.00826 5.01649 5.06235 5.36100 5.36847 5.37643 5.40584 5.42277 5.46292 5.48235 5.63405 5.64731 5.65833 5.66359 5.68407 5.70403 5.72960 49.85149 49.86945 49.89335 49.89744 49.92127 49.93859 49.95979 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 -0.662437 0.366461 0.349134 0.306575 -0.751991 0.427905 -0.692508 0.407506 0.297965 0.271573 -0.611463 0.346817 -0.661575 0.369530 0.267058 -0.724433 0.391326 0.298897 -0.645096 0.272019 0.376739 -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 0.053157 -0.026121 -0.013429 0.041928 -0.024987 -0.034211 0.003662 0.00000 1.47842928e+00 1.43671297e-01 4.08755592e-01 6.55889894e+01 -1.17272322e-01 6.11630633e+01 6.43263629e-01 1.00107680e+00 5.86424576e+01 -5.7819 -1.7553 0.0009 0.0012 0.0014 2.9043 42.1477 50.9738 55.3669 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 42.1473 50.9727 55.3667 68.5787 82.0175 99.5505 153.4200 164.1298 197.2449 207.2572 215.7184 228.9069 234.3006 258.8685 263.3112 271.8516 278.6532 291.5277 329.6920 344.6454 422.3682 436.2839 480.6106 506.2813 556.8804 562.2607 598.8179 667.9007 685.1286 698.1152 750.6575 787.3197 830.7930 893.7555 1003.8343 1053.5631 1649.0120 1650.5736 1655.2606 1673.0423 1693.8384 1710.5934 1725.9976 3101.7989 3223.1810 3416.2850 3436.1681 3510.7716 3555.5521 3657.5174 3674.5364 3714.6502 3879.8663 3884.2380 3885.2701 3886.3162 3894.8936 4.3782 4.7557 4.1673 6.7053 6.6244 7.0776 4.4047 4.4365 5.1046 1.4942 3.0862 1.6877 2.4531 3.5143 3.0794 1.3784 1.5177 3.4733 1.8369 1.8114 1.0439 1.0710 1.0696 1.0619 1.0486 1.0570 1.0547 1.0713 1.0477 1.0688 1.0663 1.0527 1.0549 1.0637 1.0532 1.0429 1.0748 1.0733 1.0718 1.0705 1.0686 1.0702 1.0656 1.0700 1.0659 1.0641 1.0634 1.0616 1.0586 1.0499 1.0691 1.0798 1.0659 1.0676 1.0660 1.0680 1.0678 0.0046 0.0073 0.0075 0.0186 0.0263 0.0413 0.0611 0.0704 0.1170 0.0378 0.0846 0.0521 0.0793 0.1388 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0.098936 0.227809 20 0.123387e+01 0.091269 0.210155 21 0.114977e+01 0.060611 0.139562 22 0.113869e+01 0.056407 0.129882 23 0.110907e+01 0.044960 0.103523 24 0.109515e+01 0.039475 0.090895 25 0.107303e+01 0.030613 0.070490 26 0.107103e+01 0.029801 0.068620 27 0.105887e+01 0.024841 0.057198 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.839997e+06 5.924278 13.641153 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7578 0.3652 1.0390 3.9158 -41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665 0.7752 2.4869 -3.2620 -3.4004 -0.6219 7.3665 18.5503 -6.0630 7.3010 25.0359 1.8568 33.4056 10.2517 11.0885 -21.9222 -1.2660 -754.2641 -476.0104 -396.6034 -98.7428 -10.8638 13.7911 21.0027 -6.0464 51.5966 -223.1121 -197.2148 -112.2573 16.7803 -0.1156 11.9356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3233155 1.276E-9 1.017E-5 0.1759932 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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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; 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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; 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/ CONF26 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 35 388.6825453862 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) -0.0176854045 0.000000 0.979240 0.000000 0.972830 1.544489 0.000000 3.262887 3.071284 2.663701 0.000000 4.010185 4.191541 3.848129 3.140823 0.000000 3.397982 3.669227 3.427606 3.434429 0.998850 0.000000 2.646780 3.080264 3.069442 4.201751 2.631411 1.640295 0.000000 1.653422 2.163817 2.172298 3.729290 3.025215 2.154818 0.998633 0.000000 4.838929 4.958351 4.762696 3.925308 0.961731 1.575742 3.123904 3.703576 0.000000 3.105047 3.718220 3.519449 4.963939 3.269054 2.303704 0.961168 1.570987 3.711344 0.000000 3.581357 3.220290 3.210761 0.971976 2.899306 3.253924 4.139598 3.797443 3.521964 5.003162 0.000000 3.592845 3.399211 3.296057 1.531532 1.945824 2.393618 3.515704 3.382798 2.552292 4.368673 0.972706 0.000000 2.771932 1.824997 3.028255 2.983375 4.615987 4.364650 4.233160 3.553435 5.220634 5.067091 2.733593 3.225838 0.000000 2.968417 2.190730 2.996356 2.183504 3.925703 3.857722 4.092173 3.529118 4.520267 4.985592 1.780126 2.334470 0.983648 0.000000 3.483201 2.533654 3.880313 3.738427 4.998033 4.728750 4.563211 4.010052 5.462156 5.420005 3.289383 3.692651 0.960582 1.563177 0.000000 2.881331 3.208837 1.928226 1.959682 3.818715 3.866148 4.240701 3.620279 4.761701 4.693096 2.880983 3.069567 4.021383 3.582012 4.933918 0.000000 3.371742 3.823833 2.491000 2.320171 3.369786 3.520839 4.112116 3.692764 4.287384 4.481294 3.137619 3.057578 4.694210 4.152474 5.549615 0.984805 0.000000 3.517665 3.846460 2.549731 2.667857 4.742230 4.809241 5.117711 4.448322 5.677279 5.498172 3.634460 3.942071 4.630308 4.264957 5.575614 0.961568 1.567444 0.000000 4.460527 4.975403 3.789305 3.339820 2.745096 3.117899 4.110233 4.112317 3.460741 4.349224 3.833089 3.336179 5.814947 5.152053 6.535362 2.716223 1.755792 3.268737 0.000000 5.366503 5.822136 4.657301 3.806214 3.261196 3.824188 4.978526 5.032642 3.816765 5.228128 4.260304 3.792283 6.504342 5.762638 7.209854 3.348750 2.404560 3.764989 0.961371 0.000000 4.264767 4.689735 3.748908 3.135823 1.787982 2.268583 3.499586 3.653235 2.480162 3.849564 3.395236 2.706901 5.409743 4.710278 6.029770 3.025081 2.214568 3.771346 0.981346 1.555656 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:-1.3675,.4326,-1.5549;-2.0792,.209,-.9206;-.7849,-.3465,-1.5543;-.2203,-1.5942,.7304;1.3651,1.0536,1.3137;.8994,1.6519,.6634;.0248,2.4178,-.4938;-.5337,1.7232,-.9442;1.6326,1.6018,2.0573;.4347,2.935,-1.1926;-.5095,-1.1462,1.5431;.0967,-.3895,1.6214;-2.9502,-.4025,.562;-2.1603,-.6586,1.0894;-3.535,.0831,1.1493;.45,-1.7572,-1.1038;1.3702,-1.4409,-.9518;.5056,-2.5432,-1.6549;2.7916,-.6175,-.332;3.5012,-1.0951,.107;2.4379,.0193,.3256; 1.3373997 0.9498239 0.8403818 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= 2.96D-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 -535.323315521347 -535.323315521 1 5.336122977309e+02 -2.043886455821e+03 5.862859825869e+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. PT29S Mon Apr 24 10:45:06 2023 -19.14456 -19.14233 -19.14089 -19.12407 -19.11276 -19.11131 -19.10538 -1.04115 -1.03227 -1.02351 -1.01212 -1.00837 -0.99559 -0.98790 -0.56774 -0.55873 -0.54874 -0.53534 -0.53270 -0.52209 -0.51388 -0.44906 -0.43491 -0.41094 -0.40031 -0.38663 -0.38460 -0.35795 -0.34307 -0.34155 -0.33248 -0.32395 -0.31596 -0.30572 -0.30111 -0.00608 0.02574 0.03382 0.04768 0.05210 0.09138 0.10228 0.11011 0.11679 0.12227 0.12675 0.13356 0.14965 0.15177 0.16317 0.16932 0.18087 0.18405 0.19536 0.20323 0.21120 0.21470 0.22178 0.22773 0.24696 0.25063 0.25472 0.25821 0.26390 0.26590 0.27487 0.28235 0.29357 0.30263 0.32565 0.32881 0.34819 0.35944 0.36238 0.41958 0.43586 0.48983 0.49378 0.50416 0.51226 0.51948 0.53491 0.55213 0.56540 0.57479 0.58131 0.58830 0.62294 0.62525 0.62951 0.64443 0.91074 0.93480 0.93659 0.96220 0.98108 0.99232 0.99489 1.01252 1.02029 1.03209 1.03406 1.04314 1.05185 1.06545 1.06648 1.07847 1.08220 1.09572 1.10308 1.10619 1.12581 1.21659 1.22702 1.24588 1.26027 1.27166 1.29667 1.29928 1.31472 1.33416 1.34080 1.35929 1.36895 1.39210 1.40372 1.42219 1.44531 1.45510 1.45825 1.48348 1.51674 1.55151 1.56655 1.58874 1.60169 1.60793 1.63478 1.66348 1.68128 1.69449 1.71727 1.77530 1.78522 1.81303 1.82375 1.84190 2.00133 2.01368 2.02704 2.03114 2.03612 2.17249 2.22173 2.26369 2.29571 2.30299 2.31184 2.32100 2.36389 2.41714 2.46778 2.46866 2.48376 2.49942 2.51261 2.62054 2.64026 2.67490 2.68865 2.72477 2.73335 2.76244 2.77327 2.84347 3.05975 3.07464 3.09491 3.10040 3.11531 3.12176 3.13036 3.13992 3.14933 3.15127 3.15678 3.17885 3.20265 3.20385 3.29103 3.30172 3.31009 3.31539 3.32297 3.37048 3.37972 3.66830 3.67964 3.69632 3.70727 3.72078 3.74756 3.77078 3.88175 3.88733 3.90618 3.91687 3.91912 3.93354 3.94622 4.95807 4.97651 4.99069 5.00004 5.00826 5.01649 5.06235 5.36100 5.36847 5.37643 5.40584 5.42277 5.46292 5.48235 5.63405 5.64731 5.65833 5.66359 5.68407 5.70403 5.72960 49.85149 49.86945 49.89335 49.89744 49.92127 49.93859 49.95979 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 -0.662437 0.366461 0.349134 0.306575 -0.751991 0.427905 -0.692509 0.407506 0.297965 0.271573 -0.611463 0.346817 -0.661574 0.369530 0.267058 -0.724433 0.391326 0.298897 -0.645096 0.272019 0.376739 -0.00000 3.7578 0.3652 1.0390 3.9158 -41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665 0.7752 2.4869 -3.2620 -3.4004 -0.6219 7.3665 18.5503 -6.0630 7.3010 25.0359 1.8568 33.4056 10.2517 11.0886 -21.9222 -1.2660 -754.2642 -476.0104 -396.6034 -98.7428 -10.8638 13.7912 21.0027 -6.0464 51.5966 -223.1122 -197.2148 -112.2573 16.7803 -0.1156 11.9356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233155 RMSD=2.016e-09 Dipole=-0.2792913,0.5419866,1.4148221 Quadrupole=-1.7903222,2.7500153,-0.959693,5.596188,-1.8549091,0.9026186 PG=C01 [X(H14O7)] 0 -0.5841892315 0.2136304282 -2.0156552674 0 -0.0967265741 -0.6188649696 -2.1837107373 0 0.0640534322 0.7936372034 -1.5800273508 0 1.7276201689 -0.1949965021 0.2503967015 0 -0.9172344026 -0.4591723733 1.9236339491 0 -1.5727215761 -0.4329675445 1.1704072301 0 -2.4463868121 -0.3254111998 -0.2136838089 0 -1.8026691907 -0.1208853677 -0.9492553166 0 -1.3007394976 -1.0129415911 2.6100669478 0 -3.1805188362 0.2867948427 -0.3141748052 0 1.5483891094 -1.1048160544 0.5416721826 0 0.7455231443 -1.0227063747 1.0846466623 0 0.9971297013 -2.0622860652 -1.958707008 0 1.2422003627 -1.9037277263 -1.01936484 0 0.7748518674 -2.993424084 -2.03802526 0 1.3193931858 1.6182352128 -0.3708068735 0 0.903613907 1.9645297828 0.4520230901 0 1.9244917295 2.2934751444 -0.6909926001 0 0.0368034164 2.1143601108 1.9715616244 0 0.4846669731 2.3558307387 2.7872478021 0 -0.3504148139 1.2250798653 2.1208357802 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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; 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/ CONF26 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 35 388.6825453862 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) -0.0176854045 0.000000 0.979240 0.000000 0.972830 1.544489 0.000000 3.262887 3.071284 2.663701 0.000000 4.010185 4.191541 3.848129 3.140823 0.000000 3.397982 3.669227 3.427606 3.434429 0.998850 0.000000 2.646780 3.080264 3.069442 4.201751 2.631411 1.640295 0.000000 1.653422 2.163817 2.172298 3.729290 3.025215 2.154818 0.998633 0.000000 4.838929 4.958351 4.762696 3.925308 0.961731 1.575742 3.123904 3.703576 0.000000 3.105047 3.718220 3.519449 4.963939 3.269054 2.303704 0.961168 1.570987 3.711344 0.000000 3.581357 3.220290 3.210761 0.971976 2.899306 3.253924 4.139598 3.797443 3.521964 5.003162 0.000000 3.592845 3.399211 3.296057 1.531532 1.945824 2.393618 3.515704 3.382798 2.552292 4.368673 0.972706 0.000000 2.771932 1.824997 3.028255 2.983375 4.615987 4.364650 4.233160 3.553435 5.220634 5.067091 2.733593 3.225838 0.000000 2.968417 2.190730 2.996356 2.183504 3.925703 3.857722 4.092173 3.529118 4.520267 4.985592 1.780126 2.334470 0.983648 0.000000 3.483201 2.533654 3.880313 3.738427 4.998033 4.728750 4.563211 4.010052 5.462156 5.420005 3.289383 3.692651 0.960582 1.563177 0.000000 2.881331 3.208837 1.928226 1.959682 3.818715 3.866148 4.240701 3.620279 4.761701 4.693096 2.880983 3.069567 4.021383 3.582012 4.933918 0.000000 3.371742 3.823833 2.491000 2.320171 3.369786 3.520839 4.112116 3.692764 4.287384 4.481294 3.137619 3.057578 4.694210 4.152474 5.549615 0.984805 0.000000 3.517665 3.846460 2.549731 2.667857 4.742230 4.809241 5.117711 4.448322 5.677279 5.498172 3.634460 3.942071 4.630308 4.264957 5.575614 0.961568 1.567444 0.000000 4.460527 4.975403 3.789305 3.339820 2.745096 3.117899 4.110233 4.112317 3.460741 4.349224 3.833089 3.336179 5.814947 5.152053 6.535362 2.716223 1.755792 3.268737 0.000000 5.366503 5.822136 4.657301 3.806214 3.261196 3.824188 4.978526 5.032642 3.816765 5.228128 4.260304 3.792283 6.504342 5.762638 7.209854 3.348750 2.404560 3.764989 0.961371 0.000000 4.264767 4.689735 3.748908 3.135823 1.787982 2.268583 3.499586 3.653235 2.480162 3.849564 3.395236 2.706901 5.409743 4.710278 6.029770 3.025081 2.214568 3.771346 0.981346 1.555656 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:-1.3675,.4326,-1.5549;-2.0792,.209,-.9206;-.7849,-.3465,-1.5543;-.2203,-1.5942,.7304;1.3651,1.0536,1.3137;.8994,1.6519,.6634;.0248,2.4178,-.4938;-.5337,1.7232,-.9442;1.6326,1.6018,2.0573;.4347,2.935,-1.1926;-.5095,-1.1462,1.5431;.0967,-.3895,1.6214;-2.9502,-.4025,.562;-2.1603,-.6586,1.0894;-3.535,.0831,1.1493;.45,-1.7572,-1.1038;1.3702,-1.4409,-.9518;.5056,-2.5432,-1.6549;2.7916,-.6175,-.332;3.5012,-1.0951,.107;2.4379,.0193,.3256; 1.3373997 0.9498239 0.8403818 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= 2.96D-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 -535.323315521347 -535.323315521 1 5.336122977309e+02 -2.043886455821e+03 5.862859825869e+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 7.2967 169.92 0.0190 0.000 34 36 -0.14850 35 36 0.67564 35 38 -0.11418 -535.055165858 2 Singlet-A 7.3481 168.73 0.0215 0.000 33 36 0.14056 34 36 0.66989 35 36 0.13193 3 Singlet-A 7.6804 161.43 0.0428 0.000 33 36 0.65515 33 38 -0.11666 34 36 -0.10905 4 Singlet-A 7.7692 159.58 0.0354 0.000 31 36 0.14587 32 36 0.64111 32 37 0.13069 5 Singlet-A 7.8302 158.34 0.0085 0.000 31 36 0.65013 31 37 -0.10992 32 36 -0.14520 6 Singlet-A 8.0781 153.48 0.0419 0.000 29 36 0.29693 29 37 0.10118 30 36 0.56677 30 37 -0.12435 31 37 -0.13482 7 Singlet-A 8.1531 152.07 0.1361 0.000 29 36 0.38841 30 36 -0.23539 33 36 -0.10036 33 39 -0.10677 34 38 0.19052 34 39 0.12291 35 38 0.33703 35 39 0.16917 35 40 -0.12355 8 Singlet-A 8.1659 151.83 0.0310 0.000 29 36 0.42756 29 37 0.10069 30 36 -0.18620 33 38 0.11824 35 38 -0.33990 35 39 -0.17651 35 40 0.11434 9 Singlet-A 8.2006 151.19 0.0034 0.000 34 37 -0.18491 35 37 0.65436 10 Singlet-A 8.2925 149.51 0.0022 0.000 33 37 0.14362 34 37 0.65237 35 37 0.18351 11 Singlet-A 8.4276 147.12 0.0330 0.000 33 38 -0.12143 34 38 0.49227 34 39 0.10714 35 38 -0.39611 35 39 0.15623 12 Singlet-A 8.5609 144.83 0.0258 0.000 28 36 0.11195 32 36 0.10167 32 37 -0.17884 32 38 0.12825 32 39 -0.18663 33 37 0.28796 33 38 -0.24088 34 38 -0.28578 34 39 -0.15706 35 39 0.32017 13 Singlet-A 8.6350 143.58 0.0086 0.000 28 36 0.10534 32 37 -0.13428 33 37 0.45885 33 38 0.30489 33 39 0.11107 34 37 -0.11559 34 38 0.20357 35 38 0.15447 35 39 -0.18063 14 Singlet-A 8.6700 143.00 0.0040 0.000 32 36 -0.14506 32 37 0.41604 32 38 -0.20401 32 39 0.21759 33 37 0.36383 33 38 -0.10666 33 39 -0.14815 35 38 -0.11348 15 Singlet-A 8.7423 141.82 0.0054 0.000 28 36 0.62171 32 37 0.10567 33 37 -0.15932 16 Singlet-A 8.7486 141.72 0.0070 0.000 32 37 0.25941 33 38 0.32913 33 39 0.20238 34 39 -0.19382 35 39 0.43396 35 40 0.10828 17 Singlet-A 8.8066 140.79 0.0173 0.000 28 36 -0.10564 30 36 0.16375 30 37 0.16946 30 40 0.10620 31 36 0.14796 31 37 0.57525 18 Singlet-A 8.8477 140.13 0.0007 0.000 28 36 -0.12999 29 37 -0.10663 32 37 0.29652 32 38 0.22664 32 39 -0.21032 32 40 -0.14901 33 38 -0.21060 34 38 0.12313 34 39 -0.25418 35 38 0.12484 35 39 -0.22691 35 40 0.16029 19 Singlet-A 8.8852 139.54 0.0181 0.000 31 37 -0.10409 32 37 0.19626 32 38 0.22092 32 39 -0.15688 32 40 -0.11408 33 38 0.10368 34 38 -0.18932 34 39 0.51012 34 40 -0.12105 20 Singlet-A 8.9522 138.50 0.0126 0.000 30 36 0.16588 30 37 0.24173 30 38 -0.15024 31 37 -0.14021 31 38 0.44979 31 40 0.22774 35 40 0.21561 PT1567.400S Mon Apr 24 10:48:24 2023 -19.14456 -19.14233 -19.14089 -19.12407 -19.11276 -19.11131 -19.10538 -1.04115 -1.03227 -1.02351 -1.01212 -1.00837 -0.99559 -0.98790 -0.56774 -0.55873 -0.54874 -0.53534 -0.53270 -0.52209 -0.51388 -0.44906 -0.43491 -0.41094 -0.40031 -0.38663 -0.38460 -0.35795 -0.34307 -0.34155 -0.33248 -0.32395 -0.31596 -0.30572 -0.30111 -0.00608 0.02574 0.03382 0.04768 0.05210 0.09138 0.10228 0.11011 0.11679 0.12227 0.12675 0.13356 0.14965 0.15177 0.16317 0.16932 0.18087 0.18405 0.19536 0.20323 0.21120 0.21470 0.22178 0.22773 0.24696 0.25063 0.25472 0.25821 0.26390 0.26590 0.27487 0.28235 0.29357 0.30263 0.32565 0.32881 0.34819 0.35944 0.36238 0.41958 0.43586 0.48983 0.49378 0.50416 0.51226 0.51948 0.53491 0.55213 0.56540 0.57479 0.58131 0.58830 0.62294 0.62525 0.62951 0.64443 0.91074 0.93480 0.93659 0.96220 0.98108 0.99232 0.99489 1.01252 1.02029 1.03209 1.03406 1.04314 1.05185 1.06545 1.06648 1.07847 1.08220 1.09572 1.10308 1.10619 1.12581 1.21659 1.22702 1.24588 1.26027 1.27166 1.29667 1.29928 1.31472 1.33416 1.34080 1.35929 1.36895 1.39210 1.40372 1.42219 1.44531 1.45510 1.45825 1.48348 1.51674 1.55151 1.56655 1.58874 1.60169 1.60793 1.63478 1.66348 1.68128 1.69449 1.71727 1.77530 1.78522 1.81303 1.82375 1.84190 2.00133 2.01368 2.02704 2.03114 2.03612 2.17249 2.22173 2.26369 2.29571 2.30299 2.31184 2.32100 2.36389 2.41714 2.46778 2.46866 2.48376 2.49942 2.51261 2.62054 2.64026 2.67490 2.68865 2.72477 2.73335 2.76244 2.77327 2.84347 3.05975 3.07464 3.09491 3.10040 3.11531 3.12176 3.13036 3.13992 3.14933 3.15127 3.15678 3.17885 3.20265 3.20385 3.29103 3.30172 3.31009 3.31539 3.32297 3.37048 3.37972 3.66830 3.67964 3.69632 3.70727 3.72078 3.74756 3.77078 3.88175 3.88733 3.90618 3.91687 3.91912 3.93354 3.94622 4.95807 4.97651 4.99069 5.00004 5.00826 5.01649 5.06235 5.36100 5.36847 5.37643 5.40584 5.42277 5.46292 5.48235 5.63405 5.64731 5.65833 5.66359 5.68407 5.70403 5.72960 49.85149 49.86945 49.89335 49.89744 49.92127 49.93859 49.95979 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 -0.662437 0.366461 0.349134 0.306575 -0.751991 0.427905 -0.692509 0.407506 0.297965 0.271573 -0.611463 0.346817 -0.661574 0.369530 0.267058 -0.724433 0.391326 0.298897 -0.645096 0.272019 0.376739 -0.00000 3.7578 0.3652 1.0390 3.9158 -41.9782 -40.2665 -46.0154 -3.4004 -0.6219 7.3665 0.7752 2.4869 -3.2620 -3.4004 -0.6219 7.3665 18.5503 -6.0630 7.3010 25.0359 1.8568 33.4056 10.2517 11.0886 -21.9222 -1.2660 -754.2642 -476.0104 -396.6034 -98.7428 -10.8638 13.7912 21.0027 -6.0464 51.5966 -223.1122 -197.2148 -112.2573 16.7803 -0.1156 11.9356 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3233155 RMSD=2.016e-09 PG=C01 [X(H14O7)] 0 -0.5841892315 0.2136304282 -2.0156552674 0 -0.0967265741 -0.6188649696 -2.1837107373 0 0.0640534322 0.7936372034 -1.5800273508 0 1.7276201689 -0.1949965021 0.2503967015 0 -0.9172344026 -0.4591723733 1.9236339491 0 -1.5727215761 -0.4329675445 1.1704072301 0 -2.4463868121 -0.3254111998 -0.2136838089 0 -1.8026691907 -0.1208853677 -0.9492553166 0 -1.3007394976 -1.0129415911 2.6100669478 0 -3.1805188362 0.2867948427 -0.3141748052 0 1.5483891094 -1.1048160544 0.5416721826 0 0.7455231443 -1.0227063747 1.0846466623 0 0.9971297013 -2.0622860652 -1.958707008 0 1.2422003627 -1.9037277263 -1.01936484 0 0.7748518674 -2.993424084 -2.03802526 0 1.3193931858 1.6182352128 -0.3708068735 0 0.903613907 1.9645297828 0.4520230901 0 1.9244917295 2.2934751444 -0.6909926001 0 0.0368034164 2.1143601108 1.9715616244 0 0.4846669731 2.3558307387 2.7872478021 0 -0.3504148139 1.2250798653 2.1208357802 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:-.5842,.2136,-2.0157;-.0967,-.6189,-2.1837;.0641,.7936,-1.58;1.7276,-.195,.2504;-.9172,-.4592,1.9236;-1.5727,-.433,1.1704;-2.4464,-.3254,-.2137;-1.8027,-.1209,-.9493;-1.3007,-1.0129,2.6101;-3.1805,.2868,-.3142;1.5484,-1.1048,.5417;.7455,-1.0227,1.0846;.9971,-2.0623,-1.9587;1.2422,-1.9037,-1.0194;.7749,-2.9934,-2.038;1.3194,1.6182,-.3708;.9036,1.9645,.452;1.9245,2.2935,-.691;.0368,2.1144,1.9716;.4847,2.3558,2.7872;-.3504,1.2251,2.1208; 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/ CONF26 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 35 388.6825453862 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) -0.0176854045 0.000000 0.979240 0.000000 0.972830 1.544489 0.000000 3.262887 3.071284 2.663701 0.000000 4.010185 4.191541 3.848129 3.140823 0.000000 3.397982 3.669227 3.427606 3.434429 0.998850 0.000000 2.646780 3.080264 3.069442 4.201751 2.631411 1.640295 0.000000 1.653422 2.163817 2.172298 3.729290 3.025215 2.154818 0.998633 0.000000 4.838929 4.958351 4.762696 3.925308 0.961731 1.575742 3.123904 3.703576 0.000000 3.105047 3.718220 3.519449 4.963939 3.269054 2.303704 0.961168 1.570987 3.711344 0.000000 3.581357 3.220290 3.210761 0.971976 2.899306 3.253924 4.139598 3.797443 3.521964 5.003162 0.000000 3.592845 3.399211 3.296057 1.531532 1.945824 2.393618 3.515704 3.382798 2.552292 4.368673 0.972706 0.000000 2.771932 1.824997 3.028255 2.983375 4.615987 4.364650 4.233160 3.553435 5.220634 5.067091 2.733593 3.225838 0.000000 2.968417 2.190730 2.996356 2.183504 3.925703 3.857722 4.092173 3.529118 4.520267 4.985592 1.780126 2.334470 0.983648 0.000000 3.483201 2.533654 3.880313 3.738427 4.998033 4.728750 4.563211 4.010052 5.462156 5.420005 3.289383 3.692651 0.960582 1.563177 0.000000 2.881331 3.208837 1.928226 1.959682 3.818715 3.866148 4.240701 3.620279 4.761701 4.693096 2.880983 3.069567 4.021383 3.582012 4.933918 0.000000 3.371742 3.823833 2.491000 2.320171 3.369786 3.520839 4.112116 3.692764 4.287384 4.481294 3.137619 3.057578 4.694210 4.152474 5.549615 0.984805 0.000000 3.517665 3.846460 2.549731 2.667857 4.742230 4.809241 5.117711 4.448322 5.677279 5.498172 3.634460 3.942071 4.630308 4.264957 5.575614 0.961568 1.567444 0.000000 4.460527 4.975403 3.789305 3.339820 2.745096 3.117899 4.110233 4.112317 3.460741 4.349224 3.833089 3.336179 5.814947 5.152053 6.535362 2.716223 1.755792 3.268737 0.000000 5.366503 5.822136 4.657301 3.806214 3.261196 3.824188 4.978526 5.032642 3.816765 5.228128 4.260304 3.792283 6.504342 5.762638 7.209854 3.348750 2.404560 3.764989 0.961371 0.000000 4.264767 4.689735 3.748908 3.135823 1.787982 2.268583 3.499586 3.653235 2.480162 3.849564 3.395236 2.706901 5.409743 4.710278 6.029770 3.025081 2.214568 3.771346 0.981346 1.555656 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:-1.3675,.4326,-1.5549;-2.0792,.209,-.9206;-.7849,-.3465,-1.5543;-.2203,-1.5942,.7304;1.3651,1.0536,1.3137;.8994,1.6519,.6634;.0248,2.4178,-.4938;-.5337,1.7232,-.9442;1.6326,1.6018,2.0573;.4347,2.935,-1.1926;-.5095,-1.1462,1.5431;.0967,-.3895,1.6214;-2.9502,-.4025,.562;-2.1603,-.6586,1.0894;-3.535,.0831,1.1493;.45,-1.7572,-1.1038;1.3702,-1.4409,-.9518;.5056,-2.5432,-1.6549;2.7916,-.6175,-.332;3.5012,-1.0951,.107;2.4379,.0193,.3256; 1.3373997 0.9498239 0.8403818 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= 1.78D-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 -535.329082224234 -535.344981993096 -0.015899768862 -535.345085120495 -0.000103127400 -535.345141102456 -0.000055981961 -535.345154499882 -0.000013397425 -535.345154678096 -0.000000178214 -535.345154724723 -0.000000046627 -535.345154728475 -0.000000003751 -535.345154728502 -0.000000000028 -535.345154729 9 5.335517095556e+02 -2.043957394298e+03 5.863956700324e+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. PT497.100S Mon Apr 24 10:49:27 2023 -19.14253 -19.14067 -19.13957 -19.12315 -19.11235 -19.11073 -19.10524 -1.03854 -1.02964 -1.02098 -1.01002 -1.00639 -0.99363 -0.98625 -0.56496 -0.55596 -0.54611 -0.53315 -0.53076 -0.52031 -0.51233 -0.44786 -0.43406 -0.41055 -0.39956 -0.38637 -0.38467 -0.35840 -0.34187 -0.34061 -0.33164 -0.32348 -0.31582 -0.30578 -0.30153 -0.00637 0.02488 0.03318 0.04645 0.05175 0.09060 0.10097 0.11015 0.11631 0.12210 0.12678 0.13361 0.14877 0.15095 0.16174 0.16828 0.17861 0.18159 0.19190 0.20058 0.20696 0.21274 0.21978 0.22441 0.24395 0.24628 0.25219 0.25331 0.25904 0.26344 0.27132 0.28016 0.28878 0.30139 0.32008 0.32273 0.34053 0.34690 0.35626 0.40309 0.42454 0.46305 0.47069 0.47828 0.48498 0.48798 0.49351 0.51621 0.52448 0.53651 0.54166 0.54590 0.56485 0.57382 0.57799 0.59672 0.61095 0.62336 0.64550 0.65454 0.66719 0.69108 0.69854 0.70790 0.72276 0.72708 0.74564 0.77578 0.77979 0.78441 0.80398 0.81549 0.82884 0.83926 0.84280 0.85583 0.86147 0.86456 0.87783 0.88942 0.89789 0.91702 0.92964 0.93566 0.94394 0.95099 0.96052 0.97006 0.97957 0.98542 0.99652 1.00452 1.02267 1.03338 1.04407 1.05414 1.05944 1.07022 1.07754 1.08118 1.09371 1.11245 1.12050 1.13361 1.13390 1.14692 1.16146 1.17368 1.17957 1.19050 1.20015 1.21450 1.22721 1.25079 1.26426 1.28133 1.28407 1.29241 1.30338 1.31053 1.31605 1.34225 1.35912 1.37219 1.38464 1.40863 1.41208 1.45006 1.46956 1.48183 1.49544 1.51086 1.52143 1.52491 1.54228 1.55602 1.57169 1.59169 1.60812 1.62269 1.65450 1.67217 1.70042 1.71723 1.75792 1.79359 1.81077 1.84179 1.89395 1.92532 1.98507 2.00679 2.02466 2.08299 2.12069 2.14031 2.15858 2.22078 2.22669 2.26544 2.28883 2.65635 2.69365 2.70083 2.71299 2.73767 2.75545 2.77419 2.79681 2.81310 2.85504 2.88639 2.90670 2.92796 2.98151 3.07724 3.11006 3.13289 3.15458 3.17430 3.18318 3.18712 3.21699 3.22466 3.25431 3.28144 3.29674 3.30857 3.32497 3.34854 3.36404 3.37474 3.39557 3.40892 3.41065 3.42089 3.43154 3.44691 3.45578 3.46130 3.46797 3.47991 3.48598 3.49178 3.51022 3.53435 3.54731 3.55959 3.59712 3.61751 3.77757 3.80376 3.82387 3.83271 3.85061 3.92517 3.95716 3.99057 4.00853 4.02668 4.03196 4.04434 4.09496 4.11687 4.13106 4.15258 4.15911 4.17513 4.19998 4.24881 4.28793 4.32120 4.32423 4.33693 4.36292 4.37624 4.38006 4.40326 4.62024 4.62548 4.63206 4.64857 4.65444 4.71280 4.74827 4.80109 4.82131 4.84151 4.85929 4.86505 4.87592 4.89336 5.05465 5.07235 5.09108 5.10318 5.11204 5.12586 5.13277 5.13875 5.15510 5.17706 5.18259 5.19693 5.23236 5.24111 5.25340 5.27172 5.28144 5.28549 5.29604 5.31489 5.34497 5.34719 5.35723 5.36824 5.39231 5.39778 5.40873 5.42186 5.44022 5.45891 5.46609 5.47449 5.49278 5.50617 5.52451 5.52781 5.56183 5.56426 5.58208 5.59246 5.59840 5.60809 5.61959 5.63499 5.65692 5.67729 5.72258 5.73887 5.76212 5.77124 5.78331 5.80177 5.81480 5.82506 5.85527 5.90761 6.89991 6.93510 6.94622 6.96208 6.97639 7.00730 7.01750 7.02296 7.02931 7.05227 7.07793 7.08314 7.10451 7.14838 14.35241 14.35634 14.35683 14.36284 14.37353 14.38225 14.40026 14.40350 14.41306 14.42029 14.42664 14.43020 14.44038 14.44526 14.45359 14.46225 14.46555 14.46859 14.48313 14.48918 14.49954 14.64992 14.65874 14.66765 14.67694 14.67885 14.69636 14.70915 15.03020 15.04811 15.05044 15.05660 15.07566 15.09614 15.10512 49.98849 49.99980 50.00592 50.01317 50.03971 50.06178 50.07998 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 -0.696983 0.375674 0.342820 0.304786 -0.729234 0.489092 -0.733755 0.488317 0.251569 0.230302 -0.640225 0.341240 -0.661649 0.419187 0.222975 -0.661232 0.419065 0.250617 -0.655218 0.230969 0.411683 -0.00000 3.5525 0.3502 0.9423 3.6920 -41.6721 -40.0848 -45.5369 -3.2207 -0.5591 7.1040 0.7592 2.3464 -3.1056 -3.2207 -0.5591 7.1040 17.0400 -5.5107 7.1813 23.8147 1.4338 31.3599 10.0325 10.6991 -21.1413 -1.0801 -749.6590 -473.7120 -392.2121 -96.3211 -10.8142 13.8065 20.7561 -5.0980 49.0833 -222.7445 -196.4478 -112.2166 16.5109 -0.2714 11.7564 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3451547 RMSD=8.399e-09 Dipole=-0.2697726,0.5234515,1.3278152 Quadrupole=-1.7483391,2.6257888,-0.8774497,5.3648344,-1.8142949,0.8453907 PG=C01 [X(H14O7)] 0 -0.5841892315 0.2136304282 -2.0156552674 0 -0.0967265741 -0.6188649696 -2.1837107373 0 0.0640534322 0.7936372034 -1.5800273508 0 1.7276201689 -0.1949965021 0.2503967015 0 -0.9172344026 -0.4591723733 1.9236339491 0 -1.5727215761 -0.4329675445 1.1704072301 0 -2.4463868121 -0.3254111998 -0.2136838089 0 -1.8026691907 -0.1208853677 -0.9492553166 0 -1.3007394976 -1.0129415911 2.6100669478 0 -3.1805188362 0.2867948427 -0.3141748052 0 1.5483891094 -1.1048160544 0.5416721826 0 0.7455231443 -1.0227063747 1.0846466623 0 0.9971297013 -2.0622860652 -1.958707008 0 1.2422003627 -1.9037277263 -1.01936484 0 0.7748518674 -2.993424084 -2.03802526 0 1.3193931858 1.6182352128 -0.3708068735 0 0.903613907 1.9645297828 0.4520230901 0 1.9244917295 2.2934751444 -0.6909926001 0 0.0368034164 2.1143601108 1.9715616244 0 0.4846669731 2.3558307387 2.7872478021 0 -0.3504148139 1.2250798653 2.1208357802