Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF157 water 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 scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6133,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1985,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9202,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3695,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4655,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071486/Gau-30772.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071486/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF157 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 17 19 11 6 9 14 8 10 15 16 12 20 13 14 15 17 18 20 21 0.9937 0.9629 1.7599 1.7647 1.6627 0.962 0.9619 0.9802 1.808 0.9837 0.9621 1.777 1.7392 0.9909 1.699 1.6805 0.9785 0.9808 0.9805 0.9621 0.9889 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 17 9 17 17 9 14 14 10 15 15 12 20 20 14 15 15 17 18 18 20 21 21 105.7367 106.0327 100.3008 113.9329 111.8403 117.1583 104.4528 104.155 94.9637 104.3598 104.7135 101.5258 104.6975 104.6915 105.7883 103.8083 106.5438 105.0217 101.5871 104.3758 104.5227 103.3752 103.5444 104.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 1 11 5 7 1 11 1 7 1 11 5 7 1 11 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 20 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 19 6 4 4 1 8 1 4 5 6 4 4 1 8 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2715 173.1267 179.1785 177.5147 179.6366 175.3539 177.9831 185.6719 177.8241 176.685 179.2067 185.2131 181.5332 181.6205 179.0583 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 17 17 2 2 3 3 9 9 3 3 9 9 17 17 6 6 9 9 8 8 10 10 10 10 15 15 4 4 20 20 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 19 6 14 6 14 6 14 8 18 8 18 8 18 20 21 20 21 20 21 12 15 12 15 12 14 12 14 17 18 17 18 14 15 14 15 2 21 2 21 -41.5452 63.1855 74.9268 179.6575 -150.7694 -46.0387 -91.5724 160.2727 156.6168 48.4619 21.56 -86.5949 -162.778 89.1376 -40.0111 -148.0955 81.0676 -27.0169 47.809 158.1485 -57.9319 52.4076 56.6797 -53.0376 164.8739 55.1565 -85.8226 22.4092 19.9266 128.1585 152.3346 41.869 41.9913 -68.4743 -114.3033 -6.5944 -4.2128 103.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 381.7373759215 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= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 107 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00024 0.00071 0.00124 0.00179 0.00237 0.00286 0.00387 0.00545 0.00696 0.00852 0.00896 0.00961 0.01108 0.01242 0.01303 0.01413 0.01572 0.01584 0.01863 0.01886 0.02131 0.02476 0.02780 0.03151 0.03873 0.04251 0.04630 0.04930 0.05252 0.05282 0.05968 0.06149 0.06430 0.06949 0.07018 0.07250 0.07788 0.07891 0.08582 0.09049 0.09603 0.10938 0.40793 0.45155 0.47265 0.47483 0.48484 0.49247 0.50369 0.52864 0.54451 0.54782 0.55033 0.55462 0.55990 0.68568 -8.75811884e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.87160 1.82427 3.35324 3.35892 3.25576 1.82357 1.82380 1.85814 3.43003 1.86136 1.82368 3.39871 3.34906 1.86974 3.30423 3.28226 1.85393 1.85589 1.85834 1.82370 1.86591 1.82386 1.85373 1.90434 1.86128 2.02737 2.01393 1.79613 1.83406 1.90157 1.72569 1.83345 1.82100 1.89554 1.83644 1.92622 1.85735 1.81201 1.83547 1.83113 1.87586 1.91513 1.83660 1.85381 1.89579 1.83583 3.10225 3.07579 3.06365 3.09154 3.10046 3.11226 3.04291 3.07654 3.22878 3.14812 3.02685 3.10558 3.20559 3.10704 3.13904 3.17757 -1.04833 0.90347 1.07197 3.02377 -2.99839 -1.04659 -1.20758 3.03423 3.02396 0.98258 0.78211 -1.25927 -2.72149 1.60909 -0.50953 -2.46213 1.39136 -0.56125 0.98884 2.89233 -0.91104 0.99245 1.41471 -0.48001 -2.91741 1.47106 -2.15393 -0.16376 -0.15532 1.83485 2.86380 0.95063 0.81496 -1.09821 -2.24256 -0.23050 -0.25368 1.75838 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00004 0.00004 0.00000 0.00007 0.00001 -0.00002 0.00006 0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00004 0.00006 0.00001 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00005 0.00001 -0.00003 -0.00009 0.00003 -0.00003 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00005 0.00002 0.00001 0.00006 -0.00012 0.00002 0.00004 0.00010 -0.00008 0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00003 0.00000 -0.00008 0.00000 -0.00001 0.00007 -0.00007 0.00001 0.00009 0.00012 0.00012 0.00014 0.00017 0.00019 -0.00001 0.00006 -0.00001 0.00006 -0.00004 -0.00012 -0.00011 -0.00019 0.00025 0.00024 0.00020 0.00018 0.00012 0.00009 0.00018 0.00015 -0.00018 -0.00022 -0.00023 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00001 -0.00000 -0.00000 -0.00000 0.00006 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00006 0.00000 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00005 0.00001 -0.00003 -0.00009 0.00003 -0.00003 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00004 0.00003 0.00003 -0.00005 0.00002 0.00001 0.00006 -0.00012 0.00002 0.00004 0.00010 -0.00008 0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00003 0.00000 -0.00008 0.00000 -0.00001 0.00007 -0.00007 0.00001 0.00009 0.00012 0.00012 0.00014 0.00017 0.00019 -0.00001 0.00006 -0.00001 0.00006 -0.00004 -0.00012 -0.00011 -0.00019 0.00025 0.00024 0.00020 0.00018 0.00012 0.00009 0.00018 0.00015 -0.00018 -0.00022 -0.00023 -0.00026 1.87160 1.82427 3.35328 3.35898 3.25576 1.82357 1.82380 1.85814 3.43009 1.86135 1.82368 3.39870 3.34908 1.86973 3.30427 3.28227 1.85392 1.85589 1.85833 1.82370 1.86590 1.82386 1.85373 1.90435 1.86122 2.02737 2.01391 1.79619 1.83408 1.90154 1.72567 1.83343 1.82095 1.89551 1.83642 1.92620 1.85730 1.81205 1.83552 1.83114 1.87583 1.91504 1.83662 1.85378 1.89576 1.83584 3.10230 3.07581 3.06365 3.09150 3.10048 3.11229 3.04286 3.07656 3.22879 3.14818 3.02672 3.10560 3.20563 3.10713 3.13896 3.17760 -1.04835 0.90342 1.07200 3.02377 -2.99836 -1.04659 -1.20766 3.03423 3.02395 0.98265 0.78204 -1.25926 -2.72140 1.60920 -0.50941 -2.46199 1.39152 -0.56106 0.98883 2.89239 -0.91105 0.99251 1.41467 -0.48013 -2.91752 1.47087 -2.15368 -0.16353 -0.15511 1.83504 2.86392 0.95072 0.81514 -1.09806 -2.24274 -0.23072 -0.25391 1.75812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000023 0.000542 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.053463e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 17 19 11 6 9 14 8 10 15 16 12 20 13 14 15 17 18 20 21 0.9904 0.9654 1.7745 1.7775 1.7229 0.965 0.9651 0.9833 1.8151 0.985 0.9651 1.7985 1.7722 0.9894 1.7485 1.7369 0.9811 0.9821 0.9834 0.9651 0.9874 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 17 9 17 17 9 14 14 10 15 15 12 20 20 14 15 15 17 18 18 20 21 21 106.2107 109.1104 106.6437 116.1597 115.3895 102.9107 105.0842 108.952 98.8745 105.0487 104.3353 108.6063 105.2201 110.3641 106.4182 103.8208 105.1644 104.9158 107.479 109.7291 105.2292 106.2152 108.6207 105.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 7 1 11 5 7 1 11 1 7 1 11 5 7 1 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 6 4 4 1 8 1 4 5 6 4 4 1 8 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 176.2297 175.534 177.1324 177.6432 178.3194 174.3457 176.2726 184.9953 180.3739 173.4256 177.9364 183.6669 178.02 179.854 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 17 17 2 2 3 3 9 9 3 3 9 9 17 17 6 6 9 9 8 8 10 10 10 10 15 15 4 4 20 20 4 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 6 14 6 14 6 14 8 18 8 18 8 18 20 21 20 21 20 21 12 15 12 15 12 14 12 14 17 18 17 18 14 15 14 15 2 21 2 -60.0652 51.7647 61.4195 173.2494 -171.7951 -59.9652 -69.1891 173.8484 173.2603 56.2978 44.8116 -72.1509 -155.9302 92.1938 -29.1939 -141.0699 79.7189 -32.1571 56.6562 165.7182 -52.1987 56.8633 81.0569 -27.5025 -167.155 84.2856 -123.4113 -9.3828 -8.899 105.1294 164.0838 54.4673 46.6937 -62.9227 -128.4895 -13.2067 -14.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0168879878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-1.1131,1.3801,.7891;-.1628,1.6688,.82;-1.6132,2.0815,1.2191;2.981,-.2822,-.5325;-1.6255,.9571,-1.8634;-1.1984,1.683,-2.328;-.4818,-2.6671,.2531;-.6377,-2.0506,1.0036;-1.5013,1.1674,-.9142;-1.3641,-2.9203,-.0351;2.4336,.3475,-1.0113;1.6516,-.1796,-1.3156;.3075,-1.0455,-1.833;-.3974,-.3694,-1.8918;.0434,-1.6239,-1.0862;-.9306,-.9118,2.285;-1.0334,-.0747,1.7848;-1.8185,-1.1202,2.5915;1.4656,2.0008,.8734;1.8439,1.4016,.1837;1.747,1.6152,1.7093; 0.000000 0.993687 0.000000 0.962855 1.559966 0.000000 4.612089 3.939456 5.455517 0.000000 2.734487 3.138015 3.281214 4.952515 0.000000 3.133018 3.314106 3.593495 4.955202 0.961904 0.000000 4.130996 4.384418 4.976172 4.277296 4.349984 5.108739 0.000000 3.470082 3.754127 4.251161 4.310680 4.271045 5.035309 0.983672 0.000000 1.759876 2.247342 2.323587 4.726300 0.980153 1.535115 4.135831 3.844377 0.000000 4.385770 4.820160 5.162602 5.107472 4.294786 5.145439 0.962081 1.537085 4.183383 0.000000 4.109269 3.440992 4.935385 0.961992 4.192144 4.087683 4.380086 4.386716 4.020522 5.104229 0.000000 3.808580 3.356952 4.711266 1.546320 3.511628 3.552048 3.633061 3.757650 3.451928 4.271407 0.990937 0.000000 3.844085 3.824586 4.773148 3.069449 2.783529 3.155622 2.757547 3.154351 3.002154 3.088916 2.671320 1.680504 0.000000 3.280293 3.400555 4.142853 3.642677 1.807983 2.246029 3.144305 3.356690 2.129827 3.299776 3.050237 2.136930 0.978491 0.000000 3.725286 3.810251 4.667824 3.276600 3.170304 3.744331 1.776976 2.239011 3.194809 2.183215 3.099167 2.173651 0.980809 1.554644 0.000000 2.742881 3.065156 3.249871 4.861644 4.602680 5.299501 2.722335 1.739158 3.857879 3.099081 4.875318 4.490837 4.302163 4.245459 3.580570 0.000000 1.764703 2.174562 2.303368 4.639877 3.837316 4.475793 3.061184 2.161262 3.007740 3.393882 4.473926 4.102714 3.978591 3.742862 3.435412 0.980494 0.000000 3.161879 3.695690 3.489467 5.787628 4.919190 5.695988 3.106068 2.186594 4.198030 3.216398 5.763130 5.309498 4.909313 4.762648 4.152753 0.962107 1.536272 0.000000 2.653611 1.662660 3.099203 3.079851 4.258417 4.176963 5.095662 4.566691 3.562575 5.748808 2.687443 3.095187 4.236243 4.090859 4.358982 4.027090 3.373889 4.845354 0.000000 3.018367 2.122019 3.672354 2.154356 4.052807 3.955262 4.686919 4.329909 3.528505 5.386745 1.699049 2.187445 3.523635 3.530996 3.742697 4.179094 3.608546 5.056639 0.988864 0.000000 3.013603 2.107298 3.427652 3.185729 4.956917 4.998013 5.042389 4.429792 4.199306 5.769901 3.078933 3.518533 4.658267 4.637377 4.605271 3.726494 3.254520 4.579665 0.962603 1.543485 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:-.0916,1.6422,1.0182;-.8385,1.6256,.3629;-.1765,2.4772,1.49;-1.6585,-1.1904,-2.267;-.4102,-.6379,2.4937;-1.3556,-.7109,2.6556;2.366,-1.1231,-.8199;2.2593,-.1454,-.8038;-.3062,.2224,2.0357;2.9578,-1.3107,-.0849;-1.9803,-1.1236,-1.3629;-1.2481,-1.4939,-.8074;-.0173,-2.1043,.1605;-.137,-1.6378,1.0123;.8238,-1.7557,-.2042;2.0281,1.5764,-.7213;1.2907,1.6455,-.0788;2.7974,1.8979,-.2411;-1.9971,1.5092,-.8238;-2.009,.5439,-1.038;-1.5799,1.921,-1.5874; 1.0776034 0.9653775 0.8557485 -19.12853 -19.12414 -19.12329 -19.12153 -19.12077 -19.11960 -19.10995 -1.03021 -1.01962 -1.01659 -1.01422 -1.00353 -0.99924 -0.98998 -0.54163 -0.53367 -0.53133 -0.53048 -0.52954 -0.52732 -0.52237 -0.43072 -0.42347 -0.41472 -0.40170 -0.39709 -0.39157 -0.37918 -0.32940 -0.32488 -0.32239 -0.32177 -0.32015 -0.31828 -0.31219 0.00546 0.04604 0.05134 0.05254 0.08655 0.08878 0.10715 0.11269 0.11394 0.13810 0.14047 0.14339 0.14919 0.15687 0.16152 0.16956 0.17796 0.18643 0.18883 0.20239 0.20580 0.21326 0.22366 0.23616 0.23879 0.24325 0.25402 0.26572 0.26686 0.27998 0.28978 0.29284 0.29826 0.30387 0.31080 0.33386 0.33953 0.38682 0.42458 0.43406 0.45492 0.46961 0.48251 0.50618 0.51909 0.53719 0.54707 0.55877 0.56950 0.59440 0.61938 0.62119 0.62996 0.65432 0.66312 0.67175 0.92032 0.94944 0.95775 0.97336 0.97772 0.98489 0.99608 1.00575 1.01495 1.02476 1.03989 1.04959 1.06211 1.07624 1.07996 1.09161 1.10370 1.10969 1.12721 1.13704 1.14807 1.19132 1.22420 1.24884 1.26109 1.27737 1.28275 1.31989 1.32119 1.32648 1.33888 1.35313 1.37711 1.39216 1.40273 1.40840 1.44304 1.44600 1.46381 1.48116 1.50033 1.52106 1.58819 1.60682 1.60966 1.62158 1.64405 1.65124 1.68789 1.69737 1.71678 1.72358 1.75762 1.76825 1.81901 1.84313 2.01180 2.02679 2.03670 2.03739 2.04184 2.06114 2.27849 2.30202 2.32381 2.33937 2.37639 2.42324 2.45274 2.46637 2.59307 2.60470 2.62055 2.63730 2.64463 2.66624 2.71741 2.72608 2.74704 2.77142 2.77989 2.81018 2.84134 2.84663 3.06962 3.07290 3.08661 3.09364 3.10135 3.11017 3.11559 3.12548 3.13141 3.14757 3.15794 3.16723 3.17252 3.19453 3.29804 3.30304 3.31993 3.32699 3.33302 3.34363 3.35800 3.66742 3.69198 3.70640 3.71171 3.73597 3.74720 3.75939 3.90752 3.90983 3.91229 3.91918 3.92476 3.94438 3.95346 4.98668 5.00024 5.01417 5.02297 5.03193 5.03879 5.08918 5.37963 5.39445 5.40446 5.41018 5.41664 5.45222 5.48787 5.67028 5.67428 5.67810 5.67903 5.68374 5.69532 5.76856 49.88039 49.89032 49.90159 49.91870 49.92295 49.95144 49.97034 1-A. 2.1611 6.3209 1.2847 6.8025 -47.9091 -50.2864 -46.0597 2.5233 3.7407 4.2881 0.1760 -2.2013 2.0254 2.5233 3.7407 4.2881 67.6310 56.9317 -28.8536 10.8218 6.3356 35.8026 -34.4001 12.2761 13.7310 4.1846 -751.3804 -670.1022 -509.9721 44.2266 6.4013 1.6623 37.3948 12.6780 33.1153 -243.3925 -210.9999 -169.1439 -21.3589 17.4697 6.9300 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:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1237;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; 0.000000 0.990407 0.000000 0.965363 1.564181 0.000000 4.926905 4.222444 5.747511 0.000000 2.751720 3.209810 3.325615 5.062833 0.000000 3.200351 3.510046 3.644863 5.182468 0.965115 0.000000 4.329074 4.423200 5.220235 4.343153 4.381589 5.201386 0.000000 3.631598 3.826735 4.457617 4.651546 4.132991 4.999513 0.984987 0.000000 1.774456 2.297898 2.364541 4.886891 0.983285 1.546680 4.245932 3.818805 0.000000 4.950085 5.181653 5.802463 5.185343 4.698434 5.565485 0.965051 1.547621 4.690747 0.000000 4.249096 3.572752 5.047323 0.964991 4.245058 4.284678 4.338110 4.529639 4.076756 5.165261 0.000000 3.988320 3.513603 4.870387 1.552894 3.579501 3.747229 3.607952 3.871784 3.541974 4.358727 0.989422 0.000000 4.023455 3.968747 4.949734 3.150668 2.794400 3.242688 2.779963 3.163952 3.079529 3.232895 2.725134 1.736898 0.000000 3.412497 3.516404 4.278551 3.724216 1.815095 2.316006 3.175792 3.298109 2.193647 3.577571 3.090358 2.189386 0.981058 0.000000 3.933193 3.938973 4.886697 3.386216 3.175351 3.823966 1.798519 2.254354 3.286386 2.296426 3.134835 2.207662 0.982096 1.556596 0.000000 2.757772 3.162304 3.312054 5.523609 4.221836 5.066801 2.755849 1.772245 3.588428 3.181060 5.241826 4.760182 4.313964 4.101248 3.611155 0.000000 1.777463 2.269077 2.358548 5.212123 3.536909 4.305741 3.178447 2.270428 2.778037 3.707371 4.786516 4.357951 4.047570 3.675344 3.536440 0.983393 0.000000 3.196665 3.809415 3.602707 6.382507 4.395595 5.286373 3.229730 2.286243 3.840919 3.393869 6.053509 5.495286 4.816743 4.504476 4.120536 0.965059 1.548220 0.000000 2.710830 1.722872 3.165581 3.220839 4.381218 4.492091 4.943076 4.569505 3.651818 5.846543 2.734183 3.148181 4.302203 4.164778 4.367792 4.285850 3.603558 5.117016 0.000000 3.108941 2.212087 3.753118 2.272191 4.169398 4.263217 4.547830 4.363956 3.616948 5.457331 1.748522 2.239253 3.595226 3.608361 3.755919 4.470202 3.865578 5.323696 0.987398 0.000000 3.154144 2.227484 3.589188 3.394178 5.086704 5.313327 4.882964 4.482493 4.321002 5.817248 3.164483 3.596176 4.740824 4.725255 4.632120 4.153247 3.634064 5.046370 0.965148 1.551038 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:.2293,1.9916,.5006;-.552,1.8796,-.0976;.26,2.9285,.7312;-2.4859,-1.6079,-1.4857;.0658,.1348,2.5248;-.7508,.2774,3.0191;1.8311,-1.7293,-1.0258;2.0619,-.7729,-.9785;.09,.8562,1.8571;2.6022,-2.1908,-.6741;-2.4456,-1.0958,-.6688;-1.6646,-1.4523,-.177;-.2951,-1.99,.7461;-.1615,-1.2755,1.405;.4708,-1.9171,.1356;2.3647,.9722,-.9158;1.642,1.3785,-.3869;3.1723,1.1449,-.4164;-1.8777,1.5364,-1.1431;-2.087,.5796,-1.018;-1.577,1.612,-2.0571; 1.0542263 0.9425877 0.8147420 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= 2.74D-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 8.50241966e-01 2.48682581e+00 5.05424292e-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 -0.000785437 -0.001540121 -0.000557684 0.000113066 0.000372738 0.000017202 -0.001756798 0.001921314 0.001094708 0.002703252 -0.002048974 0.001230851 -0.001772644 -0.002614399 -0.001695751 0.000939113 0.002529857 -0.002401783 0.002820275 -0.001155098 -0.001172546 -0.000090348 0.001264715 0.001830546 0.000444009 0.000558808 0.003440477 -0.002774394 -0.001920044 -0.001088558 0.000870531 0.002517505 -0.001146258 -0.000862618 -0.000954298 -0.000654792 0.001415356 -0.001062293 -0.002501549 -0.001749128 0.001490775 -0.000291342 -0.000656051 -0.001227154 0.001235182 0.002463883 -0.001650207 0.000989451 -0.000431248 0.003248603 -0.001691954 -0.002819498 -0.001126169 0.002042008 -0.000007737 0.002254906 -0.000404796 0.000624326 -0.000606244 -0.001324274 0.001312091 -0.000254220 0.003050862 0.003440477 0.001667698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359438631694 -535.359438872243 -0.000000240549 -535.359438872437 -0.000000000194 -535.359438875120 -0.000000002684 -535.359438875187 -0.000000000066 -535.359438875 5 5.335134205631e+02 -2.018477290844e+03 5.735224387704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21974.400S Mon Apr 24 19:47:33 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 -0.771511 0.453692 0.335152 0.311525 -0.732527 0.312988 -0.759562 0.445347 0.414467 0.311007 -0.764970 0.443344 -0.815829 0.401681 0.413780 -0.745818 0.419348 0.319225 -0.752080 0.450010 0.310730 0.00000 -19.13096 -19.12398 -19.12382 -19.12230 -19.12174 -19.12104 -19.10994 -1.02747 -1.01657 -1.01494 -1.01191 -1.00280 -0.99961 -0.98958 -0.54186 -0.53358 -0.53179 -0.53083 -0.52825 -0.52758 -0.52138 -0.43047 -0.42369 -0.41439 -0.39781 -0.39285 -0.38872 -0.37494 -0.33119 -0.32551 -0.32352 -0.32228 -0.32060 -0.31795 -0.31228 0.00529 0.04457 0.04902 0.05368 0.08319 0.08856 0.10703 0.11213 0.11448 0.13302 0.13545 0.14738 0.14842 0.15231 0.16155 0.16776 0.17600 0.17644 0.18866 0.19650 0.20792 0.21798 0.22795 0.23048 0.23286 0.24763 0.25119 0.25976 0.26987 0.27501 0.27850 0.28805 0.29294 0.30288 0.30741 0.32492 0.33230 0.37327 0.40472 0.43133 0.44609 0.45635 0.49162 0.50345 0.51921 0.52354 0.54236 0.55711 0.57056 0.59606 0.60849 0.61156 0.62515 0.62782 0.65637 0.66145 0.93492 0.95714 0.96223 0.97296 0.98490 0.99509 1.00145 1.00590 1.01268 1.02804 1.04130 1.04662 1.05758 1.06838 1.08396 1.08614 1.09212 1.11416 1.11779 1.12542 1.14355 1.20838 1.22665 1.24384 1.25645 1.27287 1.28604 1.30573 1.31315 1.31598 1.32866 1.34048 1.35868 1.37023 1.38685 1.39610 1.41475 1.43108 1.43659 1.45503 1.47741 1.50920 1.58557 1.59079 1.61340 1.61984 1.63789 1.64782 1.65508 1.69070 1.71143 1.72769 1.74734 1.77306 1.81504 1.84335 2.01370 2.02936 2.02960 2.03607 2.03868 2.05429 2.26026 2.27731 2.30337 2.31727 2.33149 2.37228 2.39348 2.42061 2.56262 2.57465 2.58184 2.60088 2.60776 2.62668 2.69615 2.70803 2.72648 2.75074 2.76960 2.77910 2.79770 2.82465 3.06943 3.07843 3.08410 3.08606 3.10083 3.10699 3.11741 3.12583 3.13032 3.14532 3.14819 3.16014 3.17159 3.18152 3.28865 3.30431 3.30728 3.31692 3.32101 3.33448 3.34626 3.67535 3.68848 3.70421 3.71021 3.72885 3.73683 3.74267 3.89353 3.89885 3.90684 3.91164 3.91778 3.92465 3.94413 4.98462 4.98995 5.00347 5.01144 5.02475 5.03398 5.05566 5.36760 5.38354 5.39354 5.40435 5.41307 5.44598 5.47561 5.64625 5.65688 5.66081 5.67263 5.67663 5.68554 5.75113 49.87323 49.88108 49.88934 49.90459 49.91142 49.93970 49.95199 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 -0.756869 0.439938 0.333763 0.316525 -0.739843 0.316285 -0.760130 0.436927 0.417949 0.320215 -0.757946 0.427098 -0.803171 0.402983 0.405065 -0.744824 0.422331 0.317562 -0.743336 0.435896 0.313585 -0.00000 1.11252974e+00 1.83041866e+00 -1.77746989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8278 4.6525 -0.4518 5.4631 -44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682 0.6063 0.7343 -1.3406 0.2974 4.4445 6.9682 80.8198 45.7014 -8.1412 19.6186 -14.0164 5.0433 -44.6645 12.9979 -0.3715 -7.0495 -742.7445 -616.7744 -460.4553 0.1716 17.1216 -0.0409 59.5781 -0.5965 -1.0888 -226.2088 -210.8687 -193.7998 36.9520 28.4314 3.0667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3594389 8.592E-9 3.447E-5 4.8214655,1.4518007,-6.2732662,-2.3117306,-0.8671564,0.3230388 C01 [X(H14O7)] -1.1980737 0.6888172 1.6461771 0.000008886 0.000011716 -0.000065458 -0.000020520 0.000012588 0.000008752 0.000028384 -0.000027426 -0.000002759 0.000031201 -0.000002410 -0.000011874 0.000020278 0.000036094 0.000026839 -0.000021894 -0.000009040 -0.000006704 -0.000078765 0.000023658 0.000047803 0.000045198 -0.000001485 -0.000059548 -0.000009424 -0.000035194 -0.000029389 0.000025392 -0.000026287 0.000004086 0.000037594 -0.000033923 -0.000012102 -0.000049295 0.000011440 0.000004273 0.000026742 -0.000023022 0.000019812 -0.000039619 0.000053644 0.000008758 0.000020205 -0.000039203 0.000015666 0.000047138 0.000031019 -0.000057712 0.000014883 0.000031379 0.000083462 -0.000063585 -0.000020557 -0.000011909 -0.000028016 -0.000059888 -0.000013161 0.000007360 0.000048029 -0.000020769 -0.000002143 0.000018869 0.000071933 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:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1238;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF157 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1237;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; Optimization 7H2O-solo/ CONF157 water 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/water/CONF157/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 19 19 2 3 9 17 19 11 6 9 14 8 10 15 16 12 20 13 14 15 17 18 20 21 0.9904 0.9654 1.7745 1.7775 1.7229 0.965 0.9651 0.9833 1.8151 0.985 0.9651 1.7985 1.7722 0.9894 1.7485 1.7369 0.9811 0.9821 0.9834 0.9651 0.9874 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 17 2 2 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 17 9 17 17 9 14 14 10 15 15 12 20 20 14 15 15 17 18 18 20 21 21 106.2107 109.1104 106.6437 116.1597 115.3895 102.9107 105.0842 108.952 98.8745 105.0487 104.3353 108.6063 105.2201 110.3641 106.4182 103.8208 105.1644 104.9158 107.479 109.7291 105.2292 106.2152 108.6207 105.1853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 1 11 5 7 1 11 1 7 1 11 5 7 1 11 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 20 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 19 6 4 4 1 8 1 4 5 6 4 4 1 8 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2297 175.534 177.1324 177.6432 178.3194 174.3457 176.2726 184.9953 180.3739 173.4256 177.9364 183.6669 178.02 179.854 182.0615 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 17 17 2 2 3 3 9 9 3 3 9 9 17 17 6 6 9 9 8 8 10 10 10 10 15 15 4 4 20 20 4 4 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 5 5 5 5 5 5 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 13 13 13 13 16 16 16 16 13 13 13 13 19 19 19 19 6 14 6 14 6 14 8 18 8 18 8 18 20 21 20 21 20 21 12 15 12 15 12 14 12 14 17 18 17 18 14 15 14 15 2 21 2 21 -60.0652 51.7647 61.4195 173.2494 -171.7951 -59.9652 -69.1891 173.8484 173.2603 56.2978 44.8116 -72.1509 -155.9302 92.1938 -29.1939 -141.0699 79.7189 -32.1571 56.6562 165.7182 -52.1987 56.8633 81.0569 -27.5025 -167.155 84.2856 -123.4113 -9.3828 -8.899 105.1294 164.0838 54.4673 46.6937 -62.9227 -128.4895 -13.2067 -14.5348 100.748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00008 0.00019 0.00081 0.00140 0.00160 0.00193 0.00237 0.00245 0.00333 0.00386 0.00453 0.00499 0.00623 0.00670 0.00777 0.00907 0.00998 0.01179 0.01214 0.01248 0.01295 0.01314 0.01392 0.01419 0.01449 0.01573 0.01621 0.01708 0.01726 0.01776 0.01816 0.01890 0.01899 0.02000 0.02116 0.02168 0.04438 0.05478 0.05554 0.06203 0.06388 0.06744 0.06946 0.41946 0.42711 0.43432 0.44353 0.44578 0.45176 0.45897 0.46572 0.52635 0.52640 0.52652 0.52659 0.52673 0.52704 Angle between NR and scaled steps= 0.14 degrees. Angle between quadratic step and forces= 81.45 degrees. 1 2 3 0.04538985 0.00117984 0.00000039 0.00082836 0.00019575 0.00019575 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.87160 1.82427 3.35324 3.35892 3.25576 1.82357 1.82380 1.85814 3.43003 1.86136 1.82368 3.39871 3.34906 1.86974 3.30423 3.28226 1.85393 1.85589 1.85834 1.82370 1.86591 1.82386 1.85373 1.90434 1.86128 2.02737 2.01393 1.79613 1.83406 1.90157 1.72569 1.83345 1.82100 1.89554 1.83644 1.92622 1.85735 1.81201 1.83547 1.83113 1.87586 1.91513 1.83660 1.85381 1.89579 1.83583 3.10225 3.07579 3.06365 3.09154 3.10046 3.11226 3.04291 3.07654 3.22878 3.14812 3.02685 3.10558 3.20559 3.10704 3.13904 3.17757 -1.04833 0.90347 1.07197 3.02377 -2.99839 -1.04659 -1.20758 3.03423 3.02396 0.98258 0.78211 -1.25927 -2.72149 1.60909 -0.50953 -2.46213 1.39136 -0.56125 0.98884 2.89233 -0.91104 0.99245 1.41471 -0.48001 -2.91741 1.47106 -2.15393 -0.16376 -0.15532 1.83485 2.86380 0.95063 0.81496 -1.09821 -2.24256 -0.23050 -0.25368 1.75838 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00004 0.00004 0.00000 0.00007 0.00001 -0.00002 0.00006 0.00003 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00014 -0.00103 -0.00205 -0.00070 0.00001 -0.00007 -0.00026 0.00057 -0.00009 0.00002 0.00044 -0.00122 0.00012 0.00391 -0.00092 0.00012 0.00006 -0.00001 0.00008 -0.00024 0.00006 0.00043 0.01303 0.00591 0.00586 0.00327 -0.02732 0.00026 -0.00045 -0.00212 -0.00061 -0.00663 0.00100 0.00009 -0.00037 -0.01189 0.00291 0.00167 0.00033 0.00125 0.00031 0.00059 0.00546 0.00380 0.00070 0.00150 0.00863 0.00287 -0.00161 0.00320 -0.00394 -0.00302 -0.00446 -0.00233 -0.00416 -0.00472 0.00440 0.00121 0.00119 0.00444 0.00114 -0.03630 -0.03681 -0.02013 -0.02065 -0.03483 -0.03535 0.06735 0.06979 0.05961 0.06205 0.07246 0.07490 0.03977 0.03467 0.05548 0.05038 0.03300 0.02790 -0.00246 0.00069 -0.00168 0.00147 0.04640 0.04338 0.04271 0.03969 -0.07318 -0.07353 -0.07688 -0.07722 0.03206 0.03043 0.03904 0.03741 -0.04947 -0.04326 -0.05592 -0.04972 -0.00018 -0.00014 -0.00110 -0.00211 -0.00072 0.00001 -0.00007 -0.00031 0.00068 -0.00012 0.00002 0.00051 -0.00125 0.00012 0.00391 -0.00092 0.00023 0.00013 -0.00008 0.00008 -0.00025 0.00006 0.00031 0.01296 0.00603 0.00591 0.00335 -0.02755 0.00031 -0.00028 -0.00234 -0.00042 -0.00710 0.00104 0.00023 -0.00037 -0.01220 0.00294 0.00160 0.00031 0.00047 0.00056 0.00079 0.00511 0.00386 0.00078 0.00130 0.00800 0.00252 -0.00198 0.00307 -0.00427 -0.00381 -0.00479 -0.00211 -0.00448 -0.00500 0.00431 0.00111 0.00124 0.00472 0.00104 -0.03641 -0.03692 -0.02006 -0.02056 -0.03465 -0.03515 0.06737 0.06998 0.05951 0.06212 0.07218 0.07479 0.03979 0.03471 0.05564 0.05055 0.03284 0.02776 -0.00243 0.00065 -0.00166 0.00142 0.04628 0.04334 0.04259 0.03964 -0.07319 -0.07354 -0.07697 -0.07732 0.03206 0.03050 0.03907 0.03752 -0.04931 -0.04328 -0.05577 -0.04973 1.87142 1.82413 3.35213 3.35680 3.25504 1.82358 1.82373 1.85783 3.43071 1.86123 1.82370 3.39922 3.34781 1.86986 3.30813 3.28134 1.85416 1.85602 1.85827 1.82378 1.86566 1.82392 1.85404 1.91730 1.86731 2.03328 2.01727 1.76858 1.83437 1.90129 1.72335 1.83303 1.81389 1.89658 1.83667 1.92584 1.84514 1.81496 1.83706 1.83144 1.87633 1.91569 1.83739 1.85891 1.89964 1.83661 3.10356 3.08379 3.06617 3.08957 3.10353 3.10799 3.03910 3.07175 3.22667 3.14364 3.02185 3.10988 3.20670 3.10827 3.14377 3.17861 -1.08475 0.86655 1.05192 3.00321 -3.03304 -1.08174 -1.14021 3.10421 3.08347 1.04470 0.85428 -1.18448 -2.68171 1.64379 -0.45389 -2.41158 1.42420 -0.53349 0.98641 2.89298 -0.91270 0.99387 1.46099 -0.43667 -2.87482 1.51070 -2.22713 -0.23731 -0.23228 1.75754 2.89586 0.98114 0.85403 -1.06069 -2.29188 -0.27378 -0.30945 1.70866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000023 0.175827 0.045488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230994e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 376.0887117670 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) -0.0161008500 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990407 0.000000 0.965363 1.564181 0.000000 4.926905 4.222444 5.747511 0.000000 2.751720 3.209810 3.325615 5.062833 0.000000 3.200351 3.510046 3.644863 5.182468 0.965115 0.000000 4.329074 4.423200 5.220235 4.343153 4.381589 5.201386 0.000000 3.631598 3.826735 4.457617 4.651546 4.132991 4.999513 0.984987 0.000000 1.774456 2.297898 2.364541 4.886891 0.983285 1.546680 4.245932 3.818805 0.000000 4.950085 5.181653 5.802463 5.185343 4.698434 5.565485 0.965051 1.547621 4.690747 0.000000 4.249096 3.572752 5.047323 0.964991 4.245058 4.284678 4.338110 4.529639 4.076756 5.165261 0.000000 3.988320 3.513603 4.870387 1.552894 3.579501 3.747229 3.607952 3.871784 3.541974 4.358727 0.989422 0.000000 4.023455 3.968747 4.949734 3.150668 2.794400 3.242688 2.779963 3.163952 3.079529 3.232895 2.725134 1.736898 0.000000 3.412497 3.516404 4.278551 3.724216 1.815095 2.316006 3.175792 3.298109 2.193647 3.577571 3.090358 2.189386 0.981058 0.000000 3.933193 3.938973 4.886697 3.386216 3.175351 3.823966 1.798519 2.254354 3.286386 2.296426 3.134835 2.207662 0.982096 1.556596 0.000000 2.757772 3.162304 3.312054 5.523609 4.221836 5.066801 2.755849 1.772245 3.588428 3.181060 5.241826 4.760182 4.313964 4.101248 3.611155 0.000000 1.777463 2.269077 2.358548 5.212123 3.536909 4.305741 3.178447 2.270428 2.778037 3.707371 4.786516 4.357951 4.047570 3.675344 3.536440 0.983393 0.000000 3.196665 3.809415 3.602707 6.382507 4.395595 5.286373 3.229730 2.286243 3.840919 3.393869 6.053509 5.495286 4.816743 4.504476 4.120536 0.965059 1.548220 0.000000 2.710830 1.722872 3.165581 3.220839 4.381218 4.492091 4.943076 4.569505 3.651818 5.846543 2.734183 3.148181 4.302203 4.164778 4.367792 4.285850 3.603558 5.117016 0.000000 3.108941 2.212087 3.753118 2.272191 4.169398 4.263217 4.547830 4.363956 3.616948 5.457331 1.748522 2.239253 3.595226 3.608361 3.755919 4.470202 3.865578 5.323696 0.987398 0.000000 3.154144 2.227484 3.589188 3.394178 5.086704 5.313327 4.882964 4.482493 4.321002 5.817248 3.164483 3.596176 4.740824 4.725255 4.632120 4.153247 3.634064 5.046370 0.965148 1.551038 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:.2293,1.9916,.5006;-.552,1.8796,-.0976;.26,2.9285,.7312;-2.4859,-1.6079,-1.4857;.0658,.1348,2.5248;-.7508,.2774,3.0191;1.8311,-1.7293,-1.0258;2.0619,-.7729,-.9785;.09,.8562,1.8571;2.6022,-2.1908,-.6741;-2.4456,-1.0958,-.6688;-1.6646,-1.4523,-.177;-.2951,-1.99,.7461;-.1615,-1.2755,1.405;.4708,-1.9171,.1356;2.3647,.9722,-.9158;1.642,1.3785,-.3869;3.1723,1.1449,-.4164;-1.8777,1.5364,-1.1431;-2.087,.5796,-1.018;-1.577,1.612,-2.0571; 1.0542263 0.9425877 0.8147420 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= 2.74D-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 -535.359438875194 -535.359438875 1 5.335134192575e+02 -2.018477291241e+03 5.735224404728e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.93D+01 1.08D+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= 9.53D-01 1.35D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.36D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-05 5.70D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.72D-08 2.26D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.56D-11 9.27D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.63D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.116 0.652 76.876 0.205 -0.105 74.629 69.717 0.329 71.089 0.159 0.460 69.470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1691.700S Mon Apr 24 19:51:06 2023 -19.13096 -19.12398 -19.12382 -19.12230 -19.12174 -19.12104 -19.10994 -1.02747 -1.01657 -1.01494 -1.01191 -1.00280 -0.99961 -0.98959 -0.54186 -0.53358 -0.53179 -0.53083 -0.52825 -0.52758 -0.52138 -0.43047 -0.42369 -0.41439 -0.39781 -0.39285 -0.38872 -0.37494 -0.33119 -0.32551 -0.32352 -0.32228 -0.32060 -0.31795 -0.31228 0.00529 0.04457 0.04902 0.05368 0.08319 0.08856 0.10703 0.11213 0.11448 0.13302 0.13545 0.14738 0.14842 0.15231 0.16155 0.16776 0.17600 0.17644 0.18866 0.19650 0.20792 0.21798 0.22795 0.23048 0.23286 0.24763 0.25119 0.25976 0.26987 0.27501 0.27850 0.28805 0.29294 0.30288 0.30741 0.32492 0.33230 0.37327 0.40472 0.43133 0.44609 0.45635 0.49162 0.50345 0.51921 0.52354 0.54236 0.55711 0.57056 0.59606 0.60849 0.61156 0.62515 0.62782 0.65637 0.66145 0.93492 0.95714 0.96223 0.97296 0.98490 0.99509 1.00145 1.00590 1.01268 1.02804 1.04130 1.04662 1.05758 1.06838 1.08396 1.08614 1.09212 1.11416 1.11779 1.12542 1.14355 1.20838 1.22665 1.24384 1.25645 1.27287 1.28604 1.30573 1.31315 1.31598 1.32866 1.34048 1.35868 1.37023 1.38685 1.39610 1.41475 1.43108 1.43659 1.45503 1.47741 1.50920 1.58557 1.59079 1.61340 1.61984 1.63789 1.64782 1.65508 1.69070 1.71143 1.72769 1.74734 1.77306 1.81504 1.84335 2.01370 2.02936 2.02960 2.03607 2.03868 2.05429 2.26026 2.27731 2.30337 2.31727 2.33149 2.37228 2.39348 2.42061 2.56262 2.57465 2.58184 2.60088 2.60776 2.62668 2.69615 2.70803 2.72648 2.75074 2.76960 2.77910 2.79770 2.82465 3.06943 3.07842 3.08410 3.08606 3.10083 3.10699 3.11741 3.12583 3.13032 3.14532 3.14819 3.16014 3.17159 3.18152 3.28865 3.30431 3.30728 3.31692 3.32101 3.33448 3.34626 3.67535 3.68848 3.70421 3.71021 3.72885 3.73683 3.74267 3.89353 3.89885 3.90684 3.91164 3.91778 3.92465 3.94413 4.98462 4.98995 5.00347 5.01144 5.02475 5.03398 5.05566 5.36760 5.38354 5.39354 5.40435 5.41307 5.44598 5.47561 5.64625 5.65688 5.66081 5.67263 5.67663 5.68554 5.75113 49.87323 49.88108 49.88934 49.90459 49.91142 49.93970 49.95199 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 -0.756868 0.439938 0.333763 0.316525 -0.739844 0.316285 -0.760131 0.436927 0.417949 0.320216 -0.757947 0.427098 -0.803171 0.402983 0.405065 -0.744823 0.422330 0.317561 -0.743336 0.435896 0.313585 -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 0.016832 -0.005610 -0.002988 -0.014324 0.004877 -0.004931 0.006144 -0.00000 1.11253063e+00 1.83041916e+00 -1.77748005e-01 7.51157732e+01 6.51785306e-01 7.68764372e+01 2.04706186e-01 -1.04728345e-01 7.46289973e+01 -15.2618 -13.7242 -8.9951 -0.0011 -0.0004 0.0009 5.7193 23.3628 37.2212 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 -14.6138 22.4545 36.8727 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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:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1238;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; 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 scrf=(smd,Solvent=Water) 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:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1237;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF157 water 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 35 376.0887117670 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) -0.0161008500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990407 0.000000 0.965363 1.564181 0.000000 4.926905 4.222444 5.747511 0.000000 2.751720 3.209810 3.325615 5.062833 0.000000 3.200351 3.510046 3.644863 5.182468 0.965115 0.000000 4.329074 4.423200 5.220235 4.343153 4.381589 5.201386 0.000000 3.631598 3.826735 4.457617 4.651546 4.132991 4.999513 0.984987 0.000000 1.774456 2.297898 2.364541 4.886891 0.983285 1.546680 4.245932 3.818805 0.000000 4.950085 5.181653 5.802463 5.185343 4.698434 5.565485 0.965051 1.547621 4.690747 0.000000 4.249096 3.572752 5.047323 0.964991 4.245058 4.284678 4.338110 4.529639 4.076756 5.165261 0.000000 3.988320 3.513603 4.870387 1.552894 3.579501 3.747229 3.607952 3.871784 3.541974 4.358727 0.989422 0.000000 4.023455 3.968747 4.949734 3.150668 2.794400 3.242688 2.779963 3.163952 3.079529 3.232895 2.725134 1.736898 0.000000 3.412497 3.516404 4.278551 3.724216 1.815095 2.316006 3.175792 3.298109 2.193647 3.577571 3.090358 2.189386 0.981058 0.000000 3.933193 3.938973 4.886697 3.386216 3.175351 3.823966 1.798519 2.254354 3.286386 2.296426 3.134835 2.207662 0.982096 1.556596 0.000000 2.757772 3.162304 3.312054 5.523609 4.221836 5.066801 2.755849 1.772245 3.588428 3.181060 5.241826 4.760182 4.313964 4.101248 3.611155 0.000000 1.777463 2.269077 2.358548 5.212123 3.536909 4.305741 3.178447 2.270428 2.778037 3.707371 4.786516 4.357951 4.047570 3.675344 3.536440 0.983393 0.000000 3.196665 3.809415 3.602707 6.382507 4.395595 5.286373 3.229730 2.286243 3.840919 3.393869 6.053509 5.495286 4.816743 4.504476 4.120536 0.965059 1.548220 0.000000 2.710830 1.722872 3.165581 3.220839 4.381218 4.492091 4.943076 4.569505 3.651818 5.846543 2.734183 3.148181 4.302203 4.164778 4.367792 4.285850 3.603558 5.117016 0.000000 3.108941 2.212087 3.753118 2.272191 4.169398 4.263217 4.547830 4.363956 3.616948 5.457331 1.748522 2.239253 3.595226 3.608361 3.755919 4.470202 3.865578 5.323696 0.987398 0.000000 3.154144 2.227484 3.589188 3.394178 5.086704 5.313327 4.882964 4.482493 4.321002 5.817248 3.164483 3.596176 4.740824 4.725255 4.632120 4.153247 3.634064 5.046370 0.965148 1.551038 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:.2293,1.9916,.5006;-.552,1.8796,-.0976;.26,2.9285,.7312;-2.4859,-1.6079,-1.4857;.0658,.1348,2.5248;-.7508,.2774,3.0191;1.8311,-1.7293,-1.0258;2.0619,-.7729,-.9785;.09,.8562,1.8571;2.6022,-2.1908,-.6741;-2.4456,-1.0958,-.6688;-1.6646,-1.4523,-.177;-.2951,-1.99,.7461;-.1615,-1.2755,1.405;.4708,-1.9171,.1356;2.3647,.9722,-.9158;1.642,1.3785,-.3869;3.1723,1.1449,-.4164;-1.8777,1.5364,-1.1431;-2.087,.5796,-1.018;-1.577,1.612,-2.0571; 1.0542263 0.9425877 0.8147420 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= 2.74D-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 -535.359438875192 -535.359438875193 -0.000000000002 -535.359438875 2 5.335134201431e+02 -2.018477292745e+03 5.735224410910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT62.300S Mon Apr 24 19:51:15 2023 -19.13096 -19.12398 -19.12382 -19.12230 -19.12174 -19.12104 -19.10994 -1.02747 -1.01657 -1.01494 -1.01191 -1.00280 -0.99961 -0.98959 -0.54186 -0.53358 -0.53179 -0.53083 -0.52825 -0.52758 -0.52138 -0.43047 -0.42369 -0.41439 -0.39781 -0.39285 -0.38872 -0.37494 -0.33119 -0.32551 -0.32352 -0.32228 -0.32060 -0.31795 -0.31228 0.00529 0.04457 0.04902 0.05368 0.08319 0.08856 0.10703 0.11213 0.11448 0.13302 0.13545 0.14738 0.14842 0.15231 0.16155 0.16776 0.17600 0.17644 0.18866 0.19650 0.20792 0.21798 0.22795 0.23048 0.23286 0.24763 0.25119 0.25976 0.26987 0.27501 0.27850 0.28805 0.29294 0.30288 0.30741 0.32492 0.33230 0.37327 0.40472 0.43133 0.44609 0.45635 0.49162 0.50345 0.51921 0.52354 0.54236 0.55711 0.57056 0.59606 0.60849 0.61156 0.62515 0.62782 0.65637 0.66145 0.93492 0.95714 0.96223 0.97296 0.98490 0.99509 1.00145 1.00590 1.01268 1.02804 1.04130 1.04662 1.05758 1.06838 1.08396 1.08614 1.09212 1.11416 1.11779 1.12542 1.14355 1.20838 1.22665 1.24384 1.25645 1.27287 1.28604 1.30573 1.31315 1.31598 1.32866 1.34048 1.35868 1.37023 1.38685 1.39610 1.41475 1.43108 1.43659 1.45503 1.47741 1.50920 1.58557 1.59079 1.61340 1.61984 1.63789 1.64782 1.65508 1.69070 1.71143 1.72769 1.74734 1.77306 1.81504 1.84335 2.01370 2.02936 2.02960 2.03607 2.03868 2.05429 2.26026 2.27731 2.30337 2.31727 2.33149 2.37228 2.39348 2.42061 2.56262 2.57465 2.58184 2.60088 2.60776 2.62668 2.69615 2.70803 2.72648 2.75074 2.76960 2.77910 2.79770 2.82465 3.06943 3.07842 3.08410 3.08606 3.10083 3.10699 3.11741 3.12583 3.13032 3.14532 3.14819 3.16014 3.17159 3.18152 3.28865 3.30431 3.30728 3.31692 3.32101 3.33448 3.34626 3.67535 3.68848 3.70421 3.71021 3.72885 3.73683 3.74267 3.89353 3.89885 3.90684 3.91164 3.91778 3.92465 3.94413 4.98462 4.98995 5.00347 5.01144 5.02475 5.03398 5.05566 5.36760 5.38354 5.39354 5.40435 5.41307 5.44598 5.47561 5.64625 5.65688 5.66081 5.67263 5.67663 5.68554 5.75113 49.87323 49.88108 49.88934 49.90459 49.91142 49.93970 49.95199 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 -0.756869 0.439938 0.333763 0.316525 -0.739843 0.316285 -0.760130 0.436927 0.417949 0.320215 -0.757947 0.427098 -0.803171 0.402983 0.405065 -0.744823 0.422330 0.317562 -0.743336 0.435896 0.313585 0.00000 2.8278 4.6525 -0.4518 5.4631 -44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682 0.6063 0.7343 -1.3406 0.2974 4.4445 6.9682 80.8197 45.7014 -8.1412 19.6186 -14.0164 5.0433 -44.6645 12.9979 -0.3714 -7.0495 -742.7446 -616.7744 -460.4553 0.1716 17.1216 -0.0409 59.5781 -0.5965 -1.0888 -226.2088 -210.8687 -193.7998 36.9520 28.4314 3.0667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF157water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594389 RMSD=6.940e-09 Dipole=-1.1980737,0.6888171,1.6461777 Quadrupole=4.8214632,1.451802,-6.2732652,-2.3117309,-0.8671557,0.3230385 PG=C01 [X(H14O7)] 0 -1.0615703722 1.5635436478 0.895669746 0 -0.087572933 1.7364242608 0.9441215614 0 -1.4912947725 2.3270351265 1.3010625963 0 3.1588248768 -0.2312627471 -0.9046997685 0 -1.7129938686 0.8979830707 -1.6936617853 0 -1.4789555576 1.6306582523 -2.276637325 0 -0.2078409738 -2.6503062493 0.3902001711 0 -0.6705559891 -2.0449886834 1.0144471997 0 -1.507079316 1.2168707447 -0.7866006226 0 -0.8579848585 -3.3289790095 0.1710187767 0 2.4678946213 0.3921712003 -1.1599522708 0 1.6923335133 -0.1683178323 -1.4115726547 0 0.269390755 -1.0657764139 -1.8435652346 0 -0.4446638404 -0.3931338504 -1.831228349 0 0.0857125011 -1.6436305908 -1.0709982894 0 -1.414739187 -0.8803044008 2.123750447 0 -1.3437868314 0.0088445325 1.7096962845 0 -2.3616919458 -1.0537628088 2.1910692191 0 1.6270364354 1.9044610763 0.9570491794 0 1.9648410871 1.3413259275 0.2196744838 0 1.970377691 1.4987872048 1.7626890695 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1237;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF157 water 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 35 376.0887117670 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) -0.0161008500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990407 0.000000 0.965363 1.564181 0.000000 4.926905 4.222444 5.747511 0.000000 2.751720 3.209810 3.325615 5.062833 0.000000 3.200351 3.510046 3.644863 5.182468 0.965115 0.000000 4.329074 4.423200 5.220235 4.343153 4.381589 5.201386 0.000000 3.631598 3.826735 4.457617 4.651546 4.132991 4.999513 0.984987 0.000000 1.774456 2.297898 2.364541 4.886891 0.983285 1.546680 4.245932 3.818805 0.000000 4.950085 5.181653 5.802463 5.185343 4.698434 5.565485 0.965051 1.547621 4.690747 0.000000 4.249096 3.572752 5.047323 0.964991 4.245058 4.284678 4.338110 4.529639 4.076756 5.165261 0.000000 3.988320 3.513603 4.870387 1.552894 3.579501 3.747229 3.607952 3.871784 3.541974 4.358727 0.989422 0.000000 4.023455 3.968747 4.949734 3.150668 2.794400 3.242688 2.779963 3.163952 3.079529 3.232895 2.725134 1.736898 0.000000 3.412497 3.516404 4.278551 3.724216 1.815095 2.316006 3.175792 3.298109 2.193647 3.577571 3.090358 2.189386 0.981058 0.000000 3.933193 3.938973 4.886697 3.386216 3.175351 3.823966 1.798519 2.254354 3.286386 2.296426 3.134835 2.207662 0.982096 1.556596 0.000000 2.757772 3.162304 3.312054 5.523609 4.221836 5.066801 2.755849 1.772245 3.588428 3.181060 5.241826 4.760182 4.313964 4.101248 3.611155 0.000000 1.777463 2.269077 2.358548 5.212123 3.536909 4.305741 3.178447 2.270428 2.778037 3.707371 4.786516 4.357951 4.047570 3.675344 3.536440 0.983393 0.000000 3.196665 3.809415 3.602707 6.382507 4.395595 5.286373 3.229730 2.286243 3.840919 3.393869 6.053509 5.495286 4.816743 4.504476 4.120536 0.965059 1.548220 0.000000 2.710830 1.722872 3.165581 3.220839 4.381218 4.492091 4.943076 4.569505 3.651818 5.846543 2.734183 3.148181 4.302203 4.164778 4.367792 4.285850 3.603558 5.117016 0.000000 3.108941 2.212087 3.753118 2.272191 4.169398 4.263217 4.547830 4.363956 3.616948 5.457331 1.748522 2.239253 3.595226 3.608361 3.755919 4.470202 3.865578 5.323696 0.987398 0.000000 3.154144 2.227484 3.589188 3.394178 5.086704 5.313327 4.882964 4.482493 4.321002 5.817248 3.164483 3.596176 4.740824 4.725255 4.632120 4.153247 3.634064 5.046370 0.965148 1.551038 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:.2293,1.9916,.5006;-.552,1.8796,-.0976;.26,2.9285,.7312;-2.4859,-1.6079,-1.4857;.0658,.1348,2.5248;-.7508,.2774,3.0191;1.8311,-1.7293,-1.0258;2.0619,-.7729,-.9785;.09,.8562,1.8571;2.6022,-2.1908,-.6741;-2.4456,-1.0958,-.6688;-1.6646,-1.4523,-.177;-.2951,-1.99,.7461;-.1615,-1.2755,1.405;.4708,-1.9171,.1356;2.3647,.9722,-.9158;1.642,1.3785,-.3869;3.1723,1.1449,-.4164;-1.8777,1.5364,-1.1431;-2.087,.5796,-1.018;-1.577,1.612,-2.0571; 1.0542263 0.9425877 0.8147420 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= 2.74D-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 -535.359438875192 -535.359438875197 -0.000000000005 -535.359438875 2 5.335134201431e+02 -2.018477292745e+03 5.735224410910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7651 159.67 0.0320 0.000 35 36 0.69008 -535.074077932 2 Singlet-A 7.8873 157.19 0.0329 0.000 31 36 0.10074 33 36 0.12964 34 36 0.65770 3 Singlet-A 7.9371 156.21 0.0184 0.000 31 36 0.23519 33 36 0.61743 34 36 -0.15242 4 Singlet-A 7.9971 155.04 0.0528 0.000 31 36 0.16402 32 36 0.65127 5 Singlet-A 8.0248 154.50 0.0660 0.000 29 36 0.10921 31 36 0.59315 32 36 -0.18510 33 36 -0.23277 6 Singlet-A 8.0688 153.66 0.1066 0.000 30 36 0.66560 7 Singlet-A 8.2092 151.03 0.1937 0.000 29 36 0.67375 31 36 -0.11094 8 Singlet-A 8.8948 139.39 0.0163 0.000 33 37 0.19603 33 38 -0.12637 34 38 0.13748 35 37 0.53329 35 38 -0.25061 9 Singlet-A 8.9056 139.22 0.0179 0.000 31 38 -0.12460 32 37 0.10830 34 36 -0.14698 34 37 0.54555 34 38 0.23965 35 38 0.15957 10 Singlet-A 8.9955 137.83 0.0114 0.000 32 39 -0.15484 33 37 -0.17493 33 39 0.12308 34 38 -0.11679 35 37 0.31444 35 38 0.45764 35 39 -0.22739 11 Singlet-A 9.0382 137.18 0.0213 0.000 31 37 0.31622 32 36 -0.10136 32 37 -0.12033 33 37 -0.17173 33 38 0.18660 33 39 -0.12304 34 37 0.23237 34 38 -0.28478 35 37 0.22503 35 38 -0.23362 12 Singlet-A 9.0502 137.00 0.0125 0.000 32 37 -0.13092 32 38 -0.17002 32 39 0.28085 33 38 0.10252 33 39 -0.14522 35 37 0.17200 35 38 0.29030 35 39 0.41615 13 Singlet-A 9.0622 136.81 0.0583 0.000 29 37 -0.10746 31 36 -0.13873 31 37 0.32809 32 37 0.18589 33 37 0.42611 34 38 -0.12807 34 40 0.10487 35 38 0.16305 14 Singlet-A 9.1511 135.49 0.0346 0.000 28 36 -0.12190 30 36 0.13504 30 37 0.46967 30 39 0.18256 31 37 -0.12844 31 38 -0.10424 33 37 0.11364 33 39 0.25039 34 38 -0.13500 35 39 0.10031 15 Singlet-A 9.1875 134.95 0.0044 0.000 30 39 -0.11151 32 37 0.18757 32 38 0.19298 32 39 -0.30854 33 37 -0.15798 35 39 0.47859 16 Singlet-A 9.2240 134.41 0.0020 0.000 31 37 0.30789 32 38 0.18869 33 38 0.34082 34 37 -0.13755 34 38 0.39565 17 Singlet-A 9.2660 133.81 0.0365 0.000 28 36 0.10282 29 38 0.17903 29 41 -0.10029 30 38 0.16122 31 37 -0.23644 31 38 0.42497 33 37 0.11375 33 38 0.23215 34 37 0.12781 34 38 -0.19972 18 Singlet-A 9.2982 133.34 0.0028 0.000 28 36 -0.20402 31 37 -0.12882 31 38 -0.12583 32 37 0.47663 32 39 0.10254 33 37 -0.10809 33 38 0.31703 34 37 -0.12489 19 Singlet-A 9.3365 132.79 0.0036 0.000 29 38 0.12916 30 37 0.27455 31 38 0.33941 32 37 0.27984 32 39 0.12455 33 37 -0.24303 33 38 -0.24327 33 39 -0.11995 20 Singlet-A 9.3680 132.35 0.0466 0.000 30 38 -0.14521 32 38 0.53840 32 39 0.24171 33 37 0.12332 33 39 -0.19859 34 37 -0.10407 PT1638.200S Mon Apr 24 19:54:41 2023 -19.13096 -19.12398 -19.12382 -19.12230 -19.12174 -19.12104 -19.10994 -1.02747 -1.01657 -1.01494 -1.01191 -1.00280 -0.99961 -0.98959 -0.54186 -0.53358 -0.53179 -0.53083 -0.52825 -0.52758 -0.52138 -0.43047 -0.42369 -0.41439 -0.39781 -0.39285 -0.38872 -0.37494 -0.33119 -0.32551 -0.32352 -0.32228 -0.32060 -0.31795 -0.31228 0.00529 0.04457 0.04902 0.05368 0.08319 0.08856 0.10703 0.11213 0.11448 0.13302 0.13545 0.14738 0.14842 0.15231 0.16155 0.16776 0.17600 0.17644 0.18866 0.19650 0.20792 0.21798 0.22795 0.23048 0.23286 0.24763 0.25119 0.25976 0.26987 0.27501 0.27850 0.28805 0.29294 0.30288 0.30741 0.32492 0.33230 0.37327 0.40472 0.43133 0.44609 0.45635 0.49162 0.50345 0.51921 0.52354 0.54236 0.55711 0.57056 0.59606 0.60849 0.61156 0.62515 0.62782 0.65637 0.66145 0.93492 0.95714 0.96223 0.97296 0.98490 0.99509 1.00145 1.00590 1.01268 1.02804 1.04130 1.04662 1.05758 1.06838 1.08396 1.08614 1.09212 1.11416 1.11779 1.12542 1.14355 1.20838 1.22665 1.24384 1.25645 1.27287 1.28604 1.30573 1.31315 1.31598 1.32866 1.34048 1.35868 1.37023 1.38685 1.39610 1.41475 1.43108 1.43659 1.45503 1.47741 1.50920 1.58557 1.59079 1.61340 1.61984 1.63789 1.64782 1.65508 1.69070 1.71143 1.72769 1.74734 1.77306 1.81504 1.84335 2.01370 2.02936 2.02960 2.03607 2.03868 2.05429 2.26026 2.27731 2.30337 2.31727 2.33149 2.37228 2.39348 2.42061 2.56262 2.57465 2.58184 2.60088 2.60776 2.62668 2.69615 2.70803 2.72648 2.75074 2.76960 2.77910 2.79770 2.82465 3.06943 3.07842 3.08410 3.08606 3.10083 3.10699 3.11741 3.12583 3.13032 3.14532 3.14819 3.16014 3.17159 3.18152 3.28865 3.30431 3.30728 3.31692 3.32101 3.33448 3.34626 3.67535 3.68848 3.70421 3.71021 3.72885 3.73683 3.74267 3.89353 3.89885 3.90684 3.91164 3.91778 3.92465 3.94413 4.98462 4.98995 5.00347 5.01144 5.02475 5.03398 5.05566 5.36760 5.38354 5.39354 5.40435 5.41307 5.44598 5.47561 5.64625 5.65688 5.66081 5.67263 5.67663 5.68554 5.75113 49.87323 49.88108 49.88934 49.90459 49.91142 49.93970 49.95199 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 -0.756869 0.439938 0.333763 0.316525 -0.739843 0.316285 -0.760130 0.436927 0.417949 0.320215 -0.757947 0.427098 -0.803171 0.402983 0.405065 -0.744823 0.422330 0.317562 -0.743336 0.435896 0.313585 -0.00000 2.8278 4.6525 -0.4518 5.4631 -44.5610 -44.4331 -46.5080 0.2974 4.4445 6.9682 0.6063 0.7343 -1.3406 0.2974 4.4445 6.9682 80.8197 45.7014 -8.1412 19.6186 -14.0164 5.0433 -44.6645 12.9979 -0.3714 -7.0495 -742.7446 -616.7744 -460.4553 0.1716 17.1216 -0.0409 59.5781 -0.5965 -1.0888 -226.2088 -210.8687 -193.7998 36.9520 28.4314 3.0667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronicspectrum 7H2O-solo/ CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594389 RMSD=6.940e-09 PG=C01 [X(H14O7)] 0 -1.0615703722 1.5635436478 0.895669746 0 -0.087572933 1.7364242608 0.9441215614 0 -1.4912947725 2.3270351265 1.3010625963 0 3.1588248768 -0.2312627471 -0.9046997685 0 -1.7129938686 0.8979830707 -1.6936617853 0 -1.4789555576 1.6306582523 -2.276637325 0 -0.2078409738 -2.6503062493 0.3902001711 0 -0.6705559891 -2.0449886834 1.0144471997 0 -1.507079316 1.2168707447 -0.7866006226 0 -0.8579848585 -3.3289790095 0.1710187767 0 2.4678946213 0.3921712003 -1.1599522708 0 1.6923335133 -0.1683178323 -1.4115726547 0 0.269390755 -1.0657764139 -1.8435652346 0 -0.4446638404 -0.3931338504 -1.831228349 0 0.0857125011 -1.6436305908 -1.0709982894 0 -1.414739187 -0.8803044008 2.123750447 0 -1.3437868314 0.0088445325 1.7096962845 0 -2.3616919458 -1.0537628088 2.1910692191 0 1.6270364354 1.9044610763 0.9570491794 0 1.9648410871 1.3413259275 0.2196744838 0 1.970377691 1.4987872048 1.7626890695 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,1.5635,.8957;-.0876,1.7364,.9441;-1.4913,2.327,1.3011;3.1588,-.2313,-.9047;-1.713,.898,-1.6937;-1.479,1.6307,-2.2766;-.2078,-2.6503,.3902;-.6706,-2.045,1.0144;-1.5071,1.2169,-.7866;-.858,-3.329,.171;2.4679,.3922,-1.16;1.6923,-.1683,-1.4116;.2694,-1.0658,-1.8436;-.4447,-.3931,-1.8312;.0857,-1.6436,-1.071;-1.4147,-.8803,2.1237;-1.3438,.0088,1.7097;-2.3617,-1.0538,2.1911;1.627,1.9045,.957;1.9648,1.3413,.2197;1.9704,1.4988,1.7627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF157 water 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 35 376.0887117670 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) -0.0161008500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990407 0.000000 0.965363 1.564181 0.000000 4.926905 4.222444 5.747511 0.000000 2.751720 3.209810 3.325615 5.062833 0.000000 3.200351 3.510046 3.644863 5.182468 0.965115 0.000000 4.329074 4.423200 5.220235 4.343153 4.381589 5.201386 0.000000 3.631598 3.826735 4.457617 4.651546 4.132991 4.999513 0.984987 0.000000 1.774456 2.297898 2.364541 4.886891 0.983285 1.546680 4.245932 3.818805 0.000000 4.950085 5.181653 5.802463 5.185343 4.698434 5.565485 0.965051 1.547621 4.690747 0.000000 4.249096 3.572752 5.047323 0.964991 4.245058 4.284678 4.338110 4.529639 4.076756 5.165261 0.000000 3.988320 3.513603 4.870387 1.552894 3.579501 3.747229 3.607952 3.871784 3.541974 4.358727 0.989422 0.000000 4.023455 3.968747 4.949734 3.150668 2.794400 3.242688 2.779963 3.163952 3.079529 3.232895 2.725134 1.736898 0.000000 3.412497 3.516404 4.278551 3.724216 1.815095 2.316006 3.175792 3.298109 2.193647 3.577571 3.090358 2.189386 0.981058 0.000000 3.933193 3.938973 4.886697 3.386216 3.175351 3.823966 1.798519 2.254354 3.286386 2.296426 3.134835 2.207662 0.982096 1.556596 0.000000 2.757772 3.162304 3.312054 5.523609 4.221836 5.066801 2.755849 1.772245 3.588428 3.181060 5.241826 4.760182 4.313964 4.101248 3.611155 0.000000 1.777463 2.269077 2.358548 5.212123 3.536909 4.305741 3.178447 2.270428 2.778037 3.707371 4.786516 4.357951 4.047570 3.675344 3.536440 0.983393 0.000000 3.196665 3.809415 3.602707 6.382507 4.395595 5.286373 3.229730 2.286243 3.840919 3.393869 6.053509 5.495286 4.816743 4.504476 4.120536 0.965059 1.548220 0.000000 2.710830 1.722872 3.165581 3.220839 4.381218 4.492091 4.943076 4.569505 3.651818 5.846543 2.734183 3.148181 4.302203 4.164778 4.367792 4.285850 3.603558 5.117016 0.000000 3.108941 2.212087 3.753118 2.272191 4.169398 4.263217 4.547830 4.363956 3.616948 5.457331 1.748522 2.239253 3.595226 3.608361 3.755919 4.470202 3.865578 5.323696 0.987398 0.000000 3.154144 2.227484 3.589188 3.394178 5.086704 5.313327 4.882964 4.482493 4.321002 5.817248 3.164483 3.596176 4.740824 4.725255 4.632120 4.153247 3.634064 5.046370 0.965148 1.551038 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:.2293,1.9916,.5006;-.552,1.8796,-.0976;.26,2.9285,.7312;-2.4859,-1.6079,-1.4857;.0658,.1348,2.5248;-.7508,.2774,3.0191;1.8311,-1.7293,-1.0258;2.0619,-.7729,-.9785;.09,.8562,1.8571;2.6022,-2.1908,-.6741;-2.4456,-1.0958,-.6688;-1.6646,-1.4523,-.177;-.2951,-1.99,.7461;-.1615,-1.2755,1.405;.4708,-1.9171,.1356;2.3647,.9722,-.9158;1.642,1.3785,-.3869;3.1723,1.1449,-.4164;-1.8777,1.5364,-1.1431;-2.087,.5796,-1.018;-1.577,1.612,-2.0571; 1.0542263 0.9425877 0.8147420 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= 1.62D-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 -535.365002767044 -535.378315428042 -0.013312660998 -535.378374808284 -0.000059380242 -535.378386678416 -0.000011870132 -535.378393300801 -0.000006622384 -535.378393343544 -0.000000042743 -535.378393354746 -0.000000011202 -535.378393355007 -0.000000000261 -535.378393355 8 5.334679570401e+02 -2.018590054015e+03 5.736617109842e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT464.300S Mon Apr 24 19:55:40 2023 -19.13065 -19.12383 -19.12361 -19.12216 -19.12153 -19.12084 -19.10974 -1.02660 -1.01556 -1.01395 -1.01088 -1.00173 -0.99859 -0.98850 -0.54086 -0.53250 -0.53076 -0.52972 -0.52718 -0.52648 -0.52033 -0.43048 -0.42384 -0.41453 -0.39811 -0.39315 -0.38891 -0.37529 -0.33141 -0.32574 -0.32372 -0.32256 -0.32088 -0.31820 -0.31252 0.00422 0.04301 0.04734 0.05218 0.08138 0.08704 0.10570 0.11062 0.11347 0.13151 0.13468 0.14663 0.14750 0.15118 0.15950 0.16555 0.17389 0.17477 0.18751 0.19308 0.20458 0.21560 0.22516 0.22667 0.23039 0.24420 0.24692 0.25431 0.26547 0.27082 0.27549 0.28398 0.29077 0.30013 0.30471 0.31629 0.32406 0.35780 0.38799 0.42033 0.43085 0.44323 0.47398 0.48310 0.49684 0.49968 0.50931 0.52282 0.52790 0.54033 0.54422 0.56107 0.57075 0.57852 0.59334 0.60658 0.60869 0.61417 0.62698 0.63611 0.65012 0.66827 0.67497 0.69410 0.71637 0.72887 0.74494 0.76672 0.78011 0.80114 0.81898 0.82866 0.83307 0.84125 0.84695 0.85346 0.85533 0.86763 0.87168 0.88863 0.89401 0.90897 0.91605 0.92395 0.93345 0.94272 0.95162 0.96010 0.96917 0.97682 0.99923 1.00562 1.02367 1.03437 1.03759 1.04670 1.05072 1.05978 1.06396 1.08546 1.08717 1.09614 1.10014 1.10585 1.11395 1.12418 1.13729 1.14910 1.15939 1.17279 1.19112 1.20082 1.21735 1.24746 1.25554 1.25842 1.26638 1.27705 1.30345 1.31135 1.32419 1.34367 1.36108 1.36944 1.38740 1.39781 1.41668 1.43884 1.47796 1.48570 1.51352 1.54050 1.55468 1.56355 1.56939 1.57354 1.58610 1.59696 1.60801 1.62080 1.62812 1.65159 1.69302 1.72340 1.74442 1.77431 1.81353 1.83360 1.85999 1.87288 1.92072 2.01351 2.05988 2.20421 2.21032 2.21499 2.21918 2.24122 2.25250 2.27744 2.30899 2.67353 2.69815 2.70746 2.73743 2.74935 2.75238 2.76412 2.79496 2.80699 2.83466 2.87358 2.88304 2.89349 2.93973 3.07504 3.08937 3.11294 3.11538 3.14554 3.15832 3.16676 3.18518 3.21340 3.23040 3.24134 3.26074 3.27961 3.31045 3.31598 3.33096 3.33467 3.35078 3.36563 3.38633 3.40261 3.42131 3.42715 3.44163 3.47218 3.47620 3.48433 3.49007 3.51018 3.52579 3.54513 3.58353 3.58671 3.59940 3.63404 3.78485 3.81140 3.81761 3.83597 3.85637 3.87456 3.95122 4.00548 4.01228 4.02754 4.03307 4.05045 4.06124 4.12037 4.13203 4.13368 4.16903 4.17750 4.19208 4.23828 4.25145 4.32352 4.32364 4.33901 4.34574 4.35690 4.36926 4.37981 4.63106 4.64193 4.64887 4.65313 4.65348 4.65945 4.75361 4.83253 4.83859 4.84730 4.85923 4.86230 4.87728 4.90075 5.02569 5.03742 5.05318 5.05973 5.06645 5.08433 5.12793 5.14240 5.15017 5.15457 5.16535 5.19689 5.21555 5.26891 5.27372 5.28045 5.28712 5.29333 5.31704 5.32787 5.34115 5.36249 5.36614 5.37315 5.38479 5.40072 5.42243 5.42904 5.43985 5.44616 5.45525 5.46677 5.47464 5.47733 5.57117 5.57381 5.57741 5.58180 5.58479 5.59365 5.59929 5.61794 5.64605 5.67082 5.68468 5.69228 5.70740 5.71089 5.74401 5.77295 5.78963 5.80144 5.89123 5.90457 5.93014 5.97114 6.92835 6.93236 6.93914 6.96702 6.97627 6.99286 6.99602 7.00292 7.00845 7.02354 7.05301 7.06755 7.09902 7.14286 14.36882 14.38262 14.38835 14.38970 14.39229 14.39396 14.39860 14.40007 14.40198 14.40556 14.41146 14.41430 14.43064 14.43715 14.44024 14.44291 14.44755 14.45643 14.46682 14.47751 14.48822 14.66088 14.66390 14.66644 14.67191 14.67426 14.68185 14.69974 15.04835 15.05932 15.06196 15.06656 15.06839 15.06908 15.07594 50.00101 50.00664 50.01105 50.01843 50.02160 50.05125 50.08360 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 -0.792503 0.508333 0.297091 0.295291 -0.799507 0.293990 -0.799173 0.497938 0.496249 0.296945 -0.819748 0.514902 -0.901245 0.451884 0.465124 -0.802008 0.500046 0.297652 -0.798033 0.503746 0.293026 -0.00000 2.6785 4.5158 -0.4479 5.2695 -44.1376 -43.9309 -46.0239 0.2618 4.2293 6.7056 0.5599 0.7665 -1.3264 0.2618 4.2293 6.7056 77.4772 44.2033 -7.7602 18.7725 -13.3836 4.9872 -42.9890 12.2050 -0.5164 -6.7090 -736.7542 -611.4585 -456.0105 0.4085 16.4659 -1.5996 58.2851 -0.9512 -2.3330 -224.9489 -209.6992 -192.4539 35.6790 27.6704 3.4520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783934 RMSD=8.262e-09 Dipole=-1.1417832,0.6823539,1.5902147 Quadrupole=4.5834922,1.4426959,-6.0261881,-2.2336449,-0.8483549,0.322869 PG=C01 [X(H14O7)] 0 -1.0615703722 1.5635436478 0.895669746 0 -0.087572933 1.7364242608 0.9441215614 0 -1.4912947725 2.3270351265 1.3010625963 0 3.1588248768 -0.2312627471 -0.9046997685 0 -1.7129938686 0.8979830707 -1.6936617853 0 -1.4789555576 1.6306582523 -2.276637325 0 -0.2078409738 -2.6503062493 0.3902001711 0 -0.6705559891 -2.0449886834 1.0144471997 0 -1.507079316 1.2168707447 -0.7866006226 0 -0.8579848585 -3.3289790095 0.1710187767 0 2.4678946213 0.3921712003 -1.1599522708 0 1.6923335133 -0.1683178323 -1.4115726547 0 0.269390755 -1.0657764139 -1.8435652346 0 -0.4446638404 -0.3931338504 -1.831228349 0 0.0857125011 -1.6436305908 -1.0709982894 0 -1.414739187 -0.8803044008 2.123750447 0 -1.3437868314 0.0088445325 1.7096962845 0 -2.3616919458 -1.0537628088 2.1910692191 0 1.6270364354 1.9044610763 0.9570491794 0 1.9648410871 1.3413259275 0.2196744838 0 1.970377691 1.4987872048 1.7626890695