Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF20 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1949,-2.1107,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.655;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212887/Gau-10343.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212887/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.98 0.9613 1.7379 1.7571 1.8926 0.9754 0.9745 1.8535 1.7082 0.9887 0.9622 0.988 0.9839 0.9614 1.7641 1.7271 0.9619 0.9822 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 10 12 4 4 5 4 4 11 2 2 2 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 10 10 8 11 11 12 16 16 5 14 14 11 16 16 5 6 18 6 18 18 104.6908 104.5643 106.303 104.4814 95.4474 104.4719 104.4433 101.0976 103.404 92.9759 98.0227 103.8339 97.3126 103.492 100.4727 90.1005 108.9637 120.3038 99.702 128.5754 106.5716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 13 13 7 1 7 9 1 13 13 7 1 7 9 2 4 5 6 10 11 16 2 4 5 6 10 11 16 17 15 17 17 9 15 15 17 15 17 17 9 15 15 14 1 9 4 4 1 5 14 1 9 4 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.5046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.2435 165.4055 169.8984 177.941 172.1241 174.1154 183.7008 184.5654 176.9373 178.7142 179.9641 175.2699 179.2589 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 2 2 3 3 3 3 3 10 10 10 6 6 8 8 8 8 8 11 11 11 10 10 12 12 5 5 14 14 4 4 4 14 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 9 9 9 9 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 16 12 16 5 6 18 5 6 18 4 16 4 16 2 5 18 2 5 18 4 11 4 11 11 16 11 16 2 6 18 2 6 18 -126.1499 -19.4093 123.469 -129.7904 178.972 79.3788 -44.9953 67.5257 -32.0676 -156.4416 32.6346 -71.8642 -72.3535 -176.8522 165.8128 74.5448 -60.4564 60.2997 -30.9684 -165.9696 -40.0567 59.1398 67.3199 166.5165 -22.4517 78.5408 -126.3312 -25.3388 -81.962 26.7732 147.7391 15.2502 123.9854 -115.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 297.6147828838 18 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= 204 RedAO= T EigKep= 3.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00154 0.00191 0.00291 0.00408 0.00433 0.00670 0.00750 0.00966 0.01178 0.01230 0.01445 0.01645 0.01799 0.02629 0.03939 0.04626 0.04704 0.04861 0.05110 0.05269 0.05531 0.05775 0.05917 0.06290 0.06563 0.06773 0.07035 0.07411 0.07735 0.08064 0.08715 0.08748 0.09345 0.11120 0.12344 0.46224 0.47179 0.48614 0.49097 0.49687 0.50872 0.51741 0.55037 0.55096 0.55116 0.55195 0.56870 -3.59763771e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.85571 1.82359 3.35907 3.37186 3.50386 1.85105 1.85276 3.42830 3.34192 1.86432 1.82400 1.86553 1.86051 1.82345 3.41471 3.35641 1.82383 1.85561 1.82339 1.83677 1.85953 1.92661 1.92918 1.66344 1.83581 1.83691 1.75587 1.92396 1.64037 1.89858 1.83303 1.70239 1.81809 1.75862 1.58177 1.91928 2.14038 1.76513 2.15261 1.86313 3.02820 3.02683 2.98129 2.91346 3.06568 2.98177 3.05443 3.21639 3.28047 2.98893 3.06738 3.10081 3.08026 3.07109 -2.41703 -0.42642 1.88998 -2.40259 -3.03372 1.48364 -0.75402 1.19905 -0.56678 -2.80443 0.52158 -1.31530 -1.42421 3.02210 2.96474 1.36278 -0.90985 1.10216 -0.49980 -2.77243 -0.61399 1.12189 1.31170 3.04758 -0.53937 1.23004 -2.39315 -0.62374 -1.33739 0.58500 2.63231 0.55492 2.47731 -1.75857 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00037 0.00031 0.00282 -0.00018 -0.00017 0.00185 -0.00091 0.00006 -0.00001 0.00013 -0.00007 0.00001 -0.00052 -0.00187 -0.00001 0.00004 -0.00001 -0.00009 0.00097 0.00212 0.00159 -0.00000 0.00010 -0.00005 0.00043 0.00091 -0.00038 0.00176 0.00005 0.00069 -0.00027 0.00216 -0.00137 -0.00056 -0.00348 0.00062 0.00524 -0.00002 0.00122 -0.00120 0.00106 0.00006 -0.00049 0.00052 -0.00117 -0.00038 0.00028 -0.00122 -0.00015 0.00054 0.00031 0.00109 0.00443 0.00538 0.00298 0.00393 0.00054 0.00022 0.00461 -0.00220 -0.00252 0.00187 0.00018 -0.00001 -0.00167 -0.00186 -0.00010 0.00121 -0.00566 -0.00044 0.00087 -0.00600 -0.00541 -0.00426 -0.00530 -0.00415 -0.00021 0.00202 -0.00019 0.00205 -0.00023 -0.00089 0.00214 0.00155 0.00088 0.00392 -0.00002 -0.00001 -0.00032 -0.00044 -0.00278 0.00017 0.00018 -0.00213 0.00078 -0.00004 0.00001 -0.00014 0.00005 -0.00002 0.00075 0.00205 0.00000 -0.00006 0.00001 0.00004 -0.00091 -0.00225 -0.00139 -0.00004 -0.00009 0.00010 -0.00064 -0.00076 0.00017 -0.00201 0.00003 -0.00062 0.00031 -0.00263 0.00110 0.00081 0.00406 -0.00052 -0.00599 0.00004 -0.00121 0.00122 -0.00071 -0.00020 0.00046 -0.00039 0.00134 0.00061 -0.00015 0.00134 0.00005 -0.00057 -0.00029 -0.00096 -0.00511 -0.00597 -0.00358 -0.00443 -0.00025 0.00004 -0.00524 0.00267 0.00296 -0.00232 -0.00034 -0.00015 0.00129 0.00148 -0.00002 -0.00107 0.00664 0.00031 -0.00074 0.00697 0.00593 0.00478 0.00584 0.00469 0.00026 -0.00245 0.00027 -0.00244 0.00006 0.00096 -0.00234 -0.00197 -0.00107 -0.00437 0.00000 0.00001 0.00005 -0.00013 0.00004 -0.00001 0.00001 -0.00028 -0.00013 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00023 0.00018 -0.00001 -0.00002 -0.00000 -0.00005 0.00007 -0.00014 0.00020 -0.00005 0.00002 0.00005 -0.00021 0.00015 -0.00022 -0.00025 0.00007 0.00007 0.00005 -0.00047 -0.00027 0.00026 0.00059 0.00011 -0.00076 0.00003 0.00002 0.00002 0.00035 -0.00015 -0.00003 0.00012 0.00017 0.00022 0.00013 0.00012 -0.00010 -0.00003 0.00001 0.00014 -0.00068 -0.00059 -0.00060 -0.00050 0.00028 0.00026 -0.00063 0.00047 0.00045 -0.00044 -0.00016 -0.00017 -0.00038 -0.00038 -0.00012 0.00014 0.00098 -0.00013 0.00013 0.00097 0.00051 0.00051 0.00054 0.00055 0.00005 -0.00043 0.00009 -0.00039 -0.00017 0.00007 -0.00020 -0.00043 -0.00018 -0.00045 1.85571 1.82359 3.35912 3.37174 3.50390 1.85104 1.85277 3.42802 3.34179 1.86433 1.82400 1.86552 1.86049 1.82344 3.41494 3.35659 1.82382 1.85560 1.82339 1.83672 1.85960 1.92647 1.92938 1.66339 1.83583 1.83697 1.75566 1.92411 1.64015 1.89833 1.83310 1.70246 1.81813 1.75815 1.58149 1.91954 2.14096 1.76523 2.15186 1.86316 3.02822 3.02685 2.98165 2.91331 3.06565 2.98189 3.05460 3.21662 3.28060 2.98905 3.06728 3.10078 3.08028 3.07123 -2.41771 -0.42700 1.88938 -2.40309 -3.03344 1.48390 -0.75465 1.19952 -0.56633 -2.80487 0.52141 -1.31547 -1.42459 3.02171 2.96461 1.36291 -0.90887 1.10203 -0.49967 -2.77145 -0.61348 1.12241 1.31224 3.04812 -0.53932 1.22961 -2.39307 -0.62413 -1.33756 0.58507 2.63211 0.55450 2.47713 -1.75902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001352 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.797010e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.982 0.965 1.7775 1.7843 1.8542 0.9795 0.9804 1.8142 1.7685 0.9866 0.9652 0.9872 0.9845 0.9649 1.807 1.7761 0.9651 0.9819 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 4 4 5 4 4 11 2 2 2 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 10 10 8 11 11 12 16 16 5 14 14 11 16 16 5 6 18 6 18 18 105.2392 106.5432 110.3864 110.5338 95.3081 105.1844 105.2473 100.6038 110.235 93.9861 108.7805 105.0246 97.5397 104.1686 100.7613 90.6285 109.9669 122.6345 101.1344 123.3357 106.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 13 13 7 1 7 9 1 13 13 7 1 7 2 4 5 6 10 11 16 2 4 5 6 10 11 17 15 17 17 9 15 15 17 15 17 17 9 15 14 1 9 4 4 1 5 14 1 9 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4249 170.8155 166.929 175.6507 170.8426 175.0061 184.2858 187.957 171.2532 175.7477 177.663 176.4861 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 2 2 3 3 3 3 3 10 10 10 6 6 8 8 8 8 8 11 11 11 10 10 12 12 5 5 14 14 4 4 4 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 17 17 12 16 12 16 5 6 18 5 6 18 4 16 4 16 2 5 18 2 5 18 4 11 4 11 11 16 11 16 2 6 18 2 6 -138.4857 -24.4319 108.2879 -137.6584 -173.8195 85.0061 -43.202 68.7005 -32.4739 -160.682 29.8841 -75.3611 -81.6014 173.1534 169.8668 78.0813 -52.1306 63.1491 -28.6364 -158.8483 -35.179 64.2797 75.1546 174.6133 -30.9037 70.4761 -137.1174 -35.7376 -76.6266 33.518 150.8202 31.7947 141.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0147981856 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1949,-2.1106,1.0399;-.7638,-1.64,.3954;-.7868,-2.3495,1.7587;1.1297,1.014,-.8224;-.0635,-.521,-1.7936;-1.7069,.2443,-.4729;-1.5518,1.8548,.0749;-1.8146,2.3918,-.679;1.4605,-.1711,1.9906;.8634,-.8829,1.6667;-.5641,1.8663,.0539;2.3458,-.5198,1.8531;.8506,-.3619,-2.0916;1.3584,-1.0523,-1.6551;1.1419,1.6225,-.0601;1.2887,1.0264,.7067;-1.6217,-.6837,-.8032;-2.4967,-.9502,-1.1012; 0.000000 0.980036 0.000000 0.961341 1.537046 0.000000 3.871138 3.480246 4.652727 0.000000 3.251532 2.556206 4.060200 2.173255 0.000000 3.181227 2.279034 3.543196 2.959827 2.242898 0.000000 4.300828 3.596892 4.593079 2.950006 3.369110 1.708187 0.000000 5.084283 4.302812 5.429406 3.253925 3.576759 2.160042 0.962208 0.000000 2.721416 3.106447 3.138410 3.070239 4.094446 4.034030 4.104625 4.941818 0.000000 1.737903 2.199403 2.209634 3.140816 3.600510 3.529135 3.982724 4.837145 0.983920 0.000000 4.113986 3.528633 4.552925 2.088863 3.059941 2.052910 0.987983 1.541784 3.464224 3.492470 0.000000 3.106061 3.612461 3.629093 3.315044 4.370681 4.734815 4.898184 5.674366 0.961404 1.537620 4.171150 0.000000 3.735981 3.228821 4.632167 1.892587 0.974501 3.086783 3.921610 4.084293 4.131917 3.794344 3.401409 4.221573 0.000000 3.285620 3.008887 4.235373 2.239465 1.524167 3.531903 4.462429 4.783561 3.751994 3.362738 3.890375 3.683175 0.961865 0.000000 4.115039 3.805731 4.775452 0.975437 3.008730 3.191461 2.707091 3.117066 2.742956 3.055610 1.727136 3.114361 2.854762 3.121749 0.000000 3.486194 3.379347 4.100197 1.537317 3.236373 3.313103 3.025537 3.662669 1.764091 2.179061 2.136472 2.196050 3.154330 3.147018 0.982238 0.000000 2.732964 1.757089 3.167900 3.233082 1.853483 0.988704 2.687016 3.084017 4.191461 3.509465 2.890668 4.777522 2.806398 3.121302 3.675407 3.697996 0.000000 3.350975 2.391352 3.613961 4.133611 2.566007 1.563805 3.185007 3.436915 5.081890 4.353878 3.605863 5.688894 3.540006 3.896028 4.576299 4.637362 0.961982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7723,1.5051,-.3375;.7993,1.6214,-.3528;2.0732,1.8574,-1.1799;-.5489,-1.2447,1.0895;-.8989,.8766,1.4067;-1.3175,.9029,-.7967;-1.8088,-.5774,-1.4931;-2.7356,-.6624,-1.2487;2.1111,-1.193,-.4429;2.0082,-.2149,-.4157;-1.3293,-1.1494,-.8457;2.6702,-1.3964,.3123;-.7199,.2991,2.1709;.2142,.4402,2.352;-.4,-1.9124,.3941;.5102,-1.7176,.0805;-.9556,1.6591,-.2726;-1.4375,2.443,-.5531; 1.5602525 1.3902323 1.2009634 -19.12835 -19.12436 -19.12418 -19.12280 -19.12108 -19.11202 -1.02957 -1.01827 -1.01410 -1.01322 -1.00136 -0.99254 -0.54611 -0.53360 -0.53071 -0.52877 -0.52604 -0.52101 -0.43009 -0.42410 -0.40895 -0.39847 -0.39367 -0.37807 -0.32988 -0.32471 -0.32348 -0.32255 -0.31957 -0.31414 0.00856 0.04997 0.05862 0.06051 0.08828 0.10421 0.11715 0.12106 0.12474 0.14482 0.15230 0.15587 0.16715 0.17346 0.17633 0.18165 0.19361 0.20561 0.20975 0.22742 0.23457 0.24715 0.25138 0.25646 0.26538 0.27076 0.27562 0.27979 0.29290 0.29776 0.34542 0.35098 0.38820 0.42313 0.43778 0.46855 0.49776 0.51638 0.52094 0.53533 0.54672 0.57349 0.57530 0.58633 0.62061 0.63195 0.65359 0.65840 0.90799 0.93109 0.94232 0.96395 0.98296 0.99529 1.01433 1.02852 1.03740 1.04068 1.05566 1.06019 1.06855 1.07649 1.08084 1.09896 1.11830 1.13180 1.21718 1.22801 1.26170 1.27719 1.29566 1.30452 1.31288 1.32677 1.34295 1.34949 1.37943 1.40121 1.40913 1.42829 1.44646 1.45819 1.51106 1.53992 1.56270 1.59908 1.61030 1.62125 1.63583 1.67603 1.71745 1.72127 1.76056 1.77867 1.78687 1.82569 2.02136 2.02494 2.03878 2.05076 2.06714 2.23579 2.29459 2.31277 2.32880 2.34630 2.40163 2.45067 2.54347 2.60326 2.61959 2.63399 2.64413 2.70618 2.71580 2.73851 2.75200 2.77392 2.80217 2.83790 3.06687 3.08462 3.09334 3.09933 3.11396 3.12276 3.13195 3.13880 3.16038 3.16401 3.18655 3.21278 3.29291 3.30529 3.32402 3.33707 3.35236 3.37327 3.67992 3.68615 3.69599 3.73384 3.73514 3.78108 3.89706 3.91280 3.92308 3.92806 3.93951 3.94573 4.99398 5.00251 5.01010 5.02164 5.03587 5.05408 5.35443 5.39273 5.41395 5.41736 5.45898 5.47745 5.64505 5.66005 5.67480 5.68262 5.69329 5.75271 49.87343 49.87816 49.90211 49.91741 49.93526 49.97329 1-A. -0.0750 5.2722 -0.5496 5.3013 -31.5366 -42.8022 -47.8213 -4.0494 6.8052 -7.6529 9.1834 -2.0822 -7.1013 -4.0494 6.8052 -7.6529 -20.1833 43.8344 -3.1886 -5.8143 1.6755 -5.5433 23.2293 12.2274 -11.9013 -10.2582 -440.7080 -476.2791 -406.6392 -6.5512 47.6592 -44.5055 -25.2220 21.1996 -22.9883 -148.2752 -158.2427 -131.7404 -41.6945 6.9950 10.6744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; 0.000000 0.981999 0.000000 0.965000 1.547163 0.000000 3.855615 3.475985 4.699965 0.000000 3.256161 2.558522 4.071660 2.156833 0.000000 3.222182 2.315014 3.631418 3.003114 2.226163 0.000000 4.322795 3.629263 4.694314 3.003344 3.394485 1.768469 0.000000 5.177933 4.417487 5.580099 3.387440 3.733409 2.292728 0.965221 0.000000 2.759742 3.156718 3.236831 3.142671 4.181935 4.122305 4.107781 4.975171 0.000000 1.777541 2.262305 2.299118 3.194933 3.688086 3.638428 4.022990 4.924952 0.984537 0.000000 4.137117 3.558153 4.661201 2.137920 3.067492 2.103583 0.987197 1.550926 3.494769 3.547905 0.000000 3.184535 3.734155 3.704565 3.538121 4.623668 4.920862 4.985881 5.815624 0.964929 1.549219 4.295663 0.000000 3.834265 3.305022 4.733229 1.854165 0.980438 3.063284 3.906095 4.166671 4.308807 3.970402 3.374616 4.598273 0.000000 3.611093 3.285684 4.550069 2.349818 1.543805 3.676189 4.641671 5.014934 4.225860 3.824721 4.072421 4.341817 0.965129 0.000000 4.108366 3.812682 4.853755 0.979532 2.996726 3.252630 2.754072 3.200864 2.785141 3.090254 1.776135 3.269346 2.823550 3.283378 0.000000 3.493077 3.402028 4.196572 1.547444 3.246240 3.394311 3.066076 3.730427 1.806987 2.211169 2.184074 2.324311 3.186589 3.420034 0.981949 0.000000 2.760586 1.784313 3.218795 3.226451 1.814180 0.986557 2.736897 3.235747 4.259848 3.598341 2.917234 4.951315 2.779127 3.219994 3.687264 3.732238 0.000000 3.409178 2.443712 3.699084 4.110864 2.479159 1.566201 3.269219 3.609005 5.173719 4.468378 3.649534 5.872370 3.446837 3.891854 4.590124 4.683746 0.964899 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7127,1.6138,-.2681;.7381,1.6709,-.3742;2.0787,2.0486,-1.048;-.5289,-1.1815,1.1557;-1.0716,.9031,1.2633;-1.3327,.8079,-.9455;-1.6058,-.8029,-1.6223;-2.5399,-1.0396,-1.5666;2.2656,-1.09,-.2792;2.1219,-.116,-.2744;-1.1713,-1.2885,-.8806;2.9276,-1.2522,.4038;-1.0494,.3456,2.0695;-.2986,.6734,2.5797;-.2761,-1.8914,.5299;.6446,-1.6679,.272;-1.0438,1.5887,-.4161;-1.5926,2.3319,-.6946; 1.5337893 1.3482148 1.1688032 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -2.95129710e-02 2.07423772e+00 -2.16228692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002811257 -0.000825202 -0.000418123 -0.001605119 0.001592203 -0.002654778 -0.002146198 -0.001746412 0.003163475 0.000187053 -0.001208886 -0.002276020 -0.003518168 -0.000844398 0.001418127 -0.000601781 0.000449277 0.000213585 -0.000835935 -0.000294996 0.002085840 -0.001882791 0.002526603 -0.002021814 -0.000977428 0.002663673 0.001575822 -0.001358684 -0.001805842 -0.000525310 0.001469940 0.000244869 0.000369790 0.004065241 -0.001041855 0.000427974 0.000847790 0.003166859 -0.001849985 0.002680493 -0.002917927 0.000854383 0.000465166 0.002549142 -0.000168417 0.000481479 -0.000682852 0.001466294 0.002401714 -0.000781339 -0.000527816 -0.002484029 -0.001042916 -0.001133027 0.004065241 0.001782536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877987631996 -458.877995298401 -0.000007666406 -458.877995281919 0.000000016482 -458.877995407103 -0.000000125184 -458.877995408387 -0.000000001284 -458.877995408556 -0.000000000169 -458.877995408593 -0.000000000037 -458.877995409 7 4.572899594598e+02 -1.673869779445e+03 4.633884742176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6324.300S Fri Sep 30 02:38:55 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.754761 0.437690 0.321128 0.378937 0.370269 0.428625 -0.751924 0.317232 -0.751926 0.433101 0.422250 0.314144 -0.661504 0.302540 -0.802039 0.423886 -0.777264 0.349617 -0.00000 -19.13172 -19.12469 -19.12358 -19.12339 -19.12186 -19.11140 -1.02783 -1.01578 -1.01216 -1.01044 -1.00138 -0.99128 -0.54761 -0.53369 -0.53184 -0.52874 -0.52561 -0.51931 -0.42871 -0.42244 -0.40482 -0.39670 -0.39179 -0.37564 -0.33172 -0.32467 -0.32365 -0.32176 -0.31998 -0.31393 0.00884 0.04979 0.05736 0.05869 0.08639 0.10468 0.11678 0.12106 0.12368 0.14442 0.15115 0.15643 0.16287 0.16930 0.17248 0.18275 0.19288 0.20728 0.20931 0.22509 0.23313 0.23781 0.24988 0.25340 0.25736 0.26552 0.27839 0.28672 0.28828 0.29398 0.33111 0.34402 0.38167 0.40611 0.42306 0.46826 0.50209 0.51058 0.51554 0.53740 0.54439 0.56284 0.57474 0.59305 0.61404 0.61696 0.64182 0.65403 0.91202 0.93376 0.95416 0.97353 0.99077 1.00217 1.01194 1.02726 1.03950 1.05289 1.05656 1.05962 1.06693 1.07648 1.08094 1.09103 1.11411 1.12322 1.21784 1.23557 1.26601 1.26855 1.27938 1.28812 1.30437 1.31696 1.32802 1.34862 1.38112 1.38552 1.39592 1.41893 1.43795 1.44839 1.48578 1.53192 1.58136 1.59858 1.60209 1.61980 1.64247 1.65402 1.70718 1.72453 1.75800 1.77374 1.78707 1.82225 2.02001 2.02671 2.03244 2.04034 2.05645 2.22914 2.27791 2.29849 2.30341 2.32271 2.38551 2.42756 2.54752 2.57516 2.58650 2.59666 2.60555 2.68792 2.70311 2.71151 2.72999 2.75069 2.78466 2.81821 3.06656 3.07641 3.08904 3.10129 3.10362 3.11313 3.13051 3.13222 3.15440 3.16304 3.17708 3.20392 3.28989 3.29304 3.31745 3.32516 3.33983 3.35904 3.68226 3.69272 3.70005 3.72131 3.72738 3.76019 3.89451 3.90026 3.91156 3.92315 3.92775 3.93218 4.98798 4.99913 5.00332 5.01735 5.02420 5.04980 5.34029 5.37685 5.40059 5.40788 5.45492 5.47005 5.63702 5.65141 5.65747 5.67184 5.68811 5.73798 49.86685 49.87222 49.89029 49.90702 49.92798 49.95899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.745144 0.422630 0.324075 0.394890 0.386313 0.406402 -0.739198 0.319311 -0.747482 0.421287 0.406178 0.320199 -0.698171 0.308916 -0.795423 0.411060 -0.743410 0.347570 -0.00000 -8.84771999e-02 2.25435153e+00 -1.89880622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2249 5.7300 -0.4826 5.7547 -30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814 8.1032 -3.0925 -5.0107 -2.2586 8.8743 -5.3814 -5.8753 43.7320 11.6320 -7.8970 -0.2052 -14.7409 15.9909 16.5422 -14.7062 -12.2742 -443.3658 -483.3338 -362.0732 2.2823 77.3256 -30.4731 -21.4094 25.0738 -7.0752 -135.8836 -158.9819 -130.3342 -38.0327 7.1736 9.7448 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779954 2.524E-9 9.509E-6 7.2448104,-1.865685,-5.3791254,-2.6981289,5.0183682,-3.8952475 C01 [X(H12O6)] -1.3170754 -1.7896374 -0.434159 0.000004171 0.000000555 -0.000002435 0.000005604 0.000000903 0.000001138 -0.000010963 0.000001361 -0.000003185 0.000000908 0.000006948 0.000014412 0.000025930 0.000008484 -0.000007164 -0.000005171 0.000007774 0.000007326 0.000001422 -0.000005987 -0.000021229 0.000002171 0.000003391 0.000001181 -0.000002640 -0.000021167 -0.000005633 -0.000002191 0.000011684 0.000009484 -0.000001407 -0.000001937 -0.000001100 -0.000010659 0.000008027 0.000009730 -0.000008377 -0.000026268 -0.000003707 0.000008476 0.000007156 0.000004389 0.000000466 -0.000014064 0.000004951 0.000000444 0.000006878 -0.000001032 -0.000015319 -0.000002833 0.000010703 0.000007137 0.000009096 -0.000017831 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF20 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; Optimization 6Agua-solo CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 11 13 15 17 2 3 10 17 13 15 13 17 7 17 8 11 10 12 16 15 14 16 18 0.982 0.965 1.7775 1.7843 1.8542 0.9795 0.9804 1.8142 1.7685 0.9866 0.9652 0.9872 0.9845 0.9649 1.807 1.7761 0.9651 0.9819 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 10 12 4 4 5 4 4 11 2 2 2 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 10 10 8 11 11 12 16 16 5 14 14 11 16 16 5 6 18 6 18 18 105.2392 106.5432 110.3864 110.5338 95.3081 105.1844 105.2473 100.6038 110.235 93.9861 108.7805 105.0246 97.5397 104.1686 100.7613 90.6285 109.9669 122.6345 101.1344 123.3357 106.7493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 13 13 7 1 7 9 1 13 13 7 1 7 9 2 4 5 6 10 11 16 2 4 5 6 10 11 16 17 15 17 17 9 15 15 17 15 17 17 9 15 15 14 1 9 4 4 1 5 14 1 9 4 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.5031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4249 170.8155 166.929 175.6507 170.8426 175.0061 184.2858 187.957 171.2532 175.7477 177.663 176.4861 175.9604 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 2 2 3 3 3 3 3 10 10 10 6 6 8 8 8 8 8 11 11 11 10 10 12 12 5 5 14 14 4 4 4 14 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 9 9 9 9 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 16 12 16 5 6 18 5 6 18 4 16 4 16 2 5 18 2 5 18 4 11 4 11 11 16 11 16 2 6 18 2 6 18 -138.4857 -24.4319 108.2879 -137.6584 -173.8195 85.0061 -43.202 68.7005 -32.4739 -160.682 29.8841 -75.3611 -81.6014 173.1534 169.8668 78.0813 -52.1306 63.1491 -28.6364 -158.8483 -35.179 64.2797 75.1546 174.6133 -30.9037 70.4761 -137.1174 -35.7376 -76.6266 33.518 150.8202 31.7947 141.9393 -100.7584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00011 0.00077 0.00094 0.00132 0.00159 0.00196 0.00270 0.00386 0.00462 0.00504 0.00532 0.00707 0.00766 0.00914 0.00934 0.01052 0.01106 0.01217 0.01249 0.01287 0.01383 0.01416 0.01502 0.01573 0.01644 0.01735 0.01836 0.01921 0.01998 0.02256 0.04454 0.05151 0.05602 0.06243 0.06531 0.06560 0.41891 0.42371 0.43788 0.44556 0.45241 0.46088 0.46744 0.52635 0.52674 0.52714 0.52749 0.52808 Angle between quadratic step and forces= 76.13 degrees. 1 2 3 0.00880074 0.00004832 0.00000000 0.00003462 0.00001234 0.00001234 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.85571 1.82359 3.35907 3.37186 3.50386 1.85105 1.85276 3.42830 3.34192 1.86432 1.82400 1.86553 1.86051 1.82345 3.41471 3.35641 1.82383 1.85561 1.82339 1.83677 1.85953 1.92661 1.92918 1.66344 1.83581 1.83691 1.75587 1.92396 1.64037 1.89858 1.83303 1.70239 1.81809 1.75862 1.58177 1.91928 2.14038 1.76513 2.15261 1.86313 3.02820 3.02683 2.98129 2.91346 3.06568 2.98177 3.05443 3.21639 3.28047 2.98893 3.06738 3.10081 3.08026 3.07109 -2.41703 -0.42642 1.88998 -2.40259 -3.03372 1.48364 -0.75402 1.19905 -0.56678 -2.80443 0.52158 -1.31530 -1.42421 3.02210 2.96474 1.36278 -0.90985 1.10216 -0.49980 -2.77243 -0.61399 1.12189 1.31170 3.04758 -0.53937 1.23004 -2.39315 -0.62374 -1.33739 0.58500 2.63231 0.55492 2.47731 -1.75857 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00014 0.00006 0.00025 -0.00242 0.00130 -0.00085 -0.00182 -0.00004 0.00065 -0.00006 -0.00054 -0.01207 0.00529 0.00624 0.00135 -0.00188 0.00029 0.00090 -0.00006 0.00121 -0.00032 -0.00094 -0.00045 -0.00139 0.00043 0.00003 0.00064 0.00056 -0.00200 0.00117 -0.00063 -0.01587 -0.01521 -0.01404 -0.01338 0.01029 0.01276 0.00058 0.01325 0.01573 0.00355 -0.00152 -0.00151 -0.00289 -0.00288 -0.00880 0.00314 0.00476 -0.00904 0.00290 0.00451 0.01175 0.01202 0.01129 0.01157 0.00211 0.00172 0.00274 0.00235 -0.00687 -0.00300 -0.00238 -0.00881 -0.00495 -0.00432 -0.00012 0.00001 0.00058 0.00050 0.00047 -0.00002 -0.00004 -0.00021 -0.00040 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00025 0.00016 -0.00002 -0.00005 -0.00004 -0.00026 -0.00024 -0.00250 0.00116 0.00014 0.00007 0.00026 -0.00244 0.00131 -0.00086 -0.00182 -0.00004 0.00066 -0.00006 -0.00055 -0.01207 0.00526 0.00620 0.00137 -0.00187 0.00026 0.00089 -0.00007 0.00119 -0.00033 -0.00097 -0.00046 -0.00141 0.00046 0.00002 0.00065 0.00056 -0.00201 0.00118 -0.00065 -0.01587 -0.01521 -0.01404 -0.01338 0.01028 0.01279 0.00055 0.01325 0.01576 0.00352 -0.00152 -0.00151 -0.00289 -0.00288 -0.00881 0.00315 0.00475 -0.00905 0.00290 0.00451 0.01175 0.01203 0.01129 0.01157 0.00211 0.00171 0.00274 0.00235 -0.00684 -0.00300 -0.00239 -0.00879 -0.00495 -0.00434 1.85559 1.82359 3.35965 3.37236 3.50434 1.85102 1.85272 3.42810 3.34152 1.86431 1.82399 1.86551 1.86046 1.82341 3.41496 3.35657 1.82381 1.85557 1.82336 1.83651 1.85929 1.92411 1.93034 1.66358 1.83588 1.83717 1.75343 1.92527 1.63951 1.89676 1.83298 1.70304 1.81803 1.75806 1.56969 1.92455 2.14658 1.76650 2.15075 1.86339 3.02909 3.02677 2.98248 2.91313 3.06472 2.98130 3.05302 3.21685 3.28049 2.98958 3.06793 3.09880 3.08145 3.07044 -2.43290 -0.44163 1.87594 -2.41597 -3.02344 1.49643 -0.75347 1.21230 -0.55102 -2.80091 0.52006 -1.31680 -1.42710 3.01922 2.95593 1.36592 -0.90510 1.09311 -0.49689 -2.76792 -0.60224 1.13392 1.32299 3.05914 -0.53726 1.23175 -2.39041 -0.62139 -1.34423 0.58200 2.62992 0.54614 2.47236 -1.76291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.028572 0.008810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.622367e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.3196585662 18 18 18 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) -0.0142210765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981999 0.000000 0.965000 1.547163 0.000000 3.855615 3.475985 4.699965 0.000000 3.256161 2.558522 4.071660 2.156833 0.000000 3.222182 2.315014 3.631418 3.003114 2.226163 0.000000 4.322795 3.629263 4.694314 3.003344 3.394485 1.768469 0.000000 5.177933 4.417487 5.580099 3.387440 3.733409 2.292728 0.965221 0.000000 2.759742 3.156718 3.236831 3.142671 4.181935 4.122305 4.107781 4.975171 0.000000 1.777541 2.262305 2.299118 3.194933 3.688086 3.638428 4.022990 4.924952 0.984537 0.000000 4.137117 3.558153 4.661201 2.137920 3.067492 2.103583 0.987197 1.550926 3.494769 3.547905 0.000000 3.184535 3.734155 3.704565 3.538121 4.623668 4.920862 4.985881 5.815624 0.964929 1.549219 4.295663 0.000000 3.834265 3.305022 4.733229 1.854165 0.980438 3.063284 3.906095 4.166671 4.308807 3.970402 3.374616 4.598273 0.000000 3.611093 3.285684 4.550069 2.349818 1.543805 3.676189 4.641671 5.014934 4.225860 3.824721 4.072421 4.341817 0.965129 0.000000 4.108366 3.812682 4.853755 0.979532 2.996726 3.252630 2.754072 3.200864 2.785141 3.090254 1.776135 3.269346 2.823550 3.283378 0.000000 3.493077 3.402028 4.196572 1.547444 3.246240 3.394311 3.066076 3.730427 1.806987 2.211169 2.184074 2.324311 3.186589 3.420034 0.981949 0.000000 2.760586 1.784313 3.218795 3.226451 1.814180 0.986557 2.736897 3.235747 4.259848 3.598341 2.917234 4.951315 2.779127 3.219994 3.687264 3.732238 0.000000 3.409178 2.443712 3.699084 4.110864 2.479159 1.566201 3.269219 3.609005 5.173719 4.468378 3.649534 5.872370 3.446837 3.891854 4.590124 4.683746 0.964899 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7127,1.6138,-.2681;.7381,1.6709,-.3742;2.0787,2.0486,-1.048;-.5289,-1.1815,1.1557;-1.0716,.9031,1.2633;-1.3327,.8079,-.9455;-1.6058,-.8029,-1.6223;-2.5399,-1.0396,-1.5666;2.2656,-1.09,-.2792;2.1219,-.116,-.2744;-1.1713,-1.2885,-.8806;2.9276,-1.2522,.4038;-1.0494,.3456,2.0695;-.2986,.6734,2.5797;-.2761,-1.8914,.5299;.6446,-1.6679,.272;-1.0438,1.5887,-.4161;-1.5926,2.3319,-.6946; 1.5337893 1.3482148 1.1688032 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= 204 RedAO= T EigKep= 3.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877995408594 -458.877995409 1 4.572899629715e+02 -1.673869779886e+03 4.633884711470e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.51D+01 1.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.64D-01 1.31D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.49D-03 1.13D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.01D-05 6.61D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.01D-08 2.06D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.90D-11 6.07D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.93D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.131 -1.137 65.326 1.256 -0.081 63.010 61.114 -0.958 60.261 1.797 -0.573 58.497 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1395.400S Fri Sep 30 02:41:59 2022 -19.13172 -19.12469 -19.12358 -19.12339 -19.12186 -19.11140 -1.02783 -1.01578 -1.01216 -1.01044 -1.00138 -0.99128 -0.54761 -0.53369 -0.53184 -0.52874 -0.52561 -0.51931 -0.42871 -0.42244 -0.40482 -0.39670 -0.39179 -0.37564 -0.33172 -0.32467 -0.32365 -0.32176 -0.31998 -0.31393 0.00884 0.04979 0.05736 0.05869 0.08639 0.10468 0.11678 0.12106 0.12368 0.14442 0.15115 0.15643 0.16287 0.16930 0.17248 0.18275 0.19288 0.20728 0.20931 0.22509 0.23313 0.23781 0.24988 0.25340 0.25736 0.26552 0.27839 0.28672 0.28828 0.29398 0.33111 0.34402 0.38167 0.40611 0.42306 0.46826 0.50209 0.51058 0.51554 0.53740 0.54439 0.56284 0.57474 0.59305 0.61404 0.61696 0.64182 0.65403 0.91202 0.93376 0.95416 0.97353 0.99077 1.00217 1.01194 1.02726 1.03950 1.05289 1.05656 1.05962 1.06693 1.07648 1.08094 1.09103 1.11411 1.12322 1.21784 1.23557 1.26601 1.26855 1.27938 1.28812 1.30437 1.31696 1.32802 1.34862 1.38112 1.38552 1.39592 1.41893 1.43795 1.44839 1.48578 1.53192 1.58136 1.59858 1.60209 1.61980 1.64247 1.65402 1.70718 1.72453 1.75800 1.77374 1.78707 1.82225 2.02001 2.02671 2.03244 2.04034 2.05645 2.22914 2.27791 2.29849 2.30341 2.32271 2.38551 2.42756 2.54752 2.57516 2.58650 2.59666 2.60555 2.68792 2.70311 2.71151 2.72999 2.75069 2.78466 2.81821 3.06656 3.07641 3.08904 3.10129 3.10362 3.11313 3.13051 3.13222 3.15440 3.16304 3.17708 3.20392 3.28989 3.29304 3.31745 3.32516 3.33983 3.35904 3.68226 3.69272 3.70005 3.72131 3.72738 3.76019 3.89451 3.90026 3.91156 3.92315 3.92775 3.93218 4.98798 4.99913 5.00332 5.01735 5.02420 5.04980 5.34029 5.37685 5.40059 5.40788 5.45492 5.47005 5.63702 5.65141 5.65747 5.67184 5.68811 5.73798 49.86685 49.87222 49.89029 49.90702 49.92798 49.95899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.745145 0.422630 0.324075 0.394890 0.386313 0.406402 -0.739198 0.319311 -0.747482 0.421287 0.406178 0.320199 -0.698171 0.308916 -0.795423 0.411060 -0.743410 0.347570 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001560 -0.013710 -0.005996 -0.002943 0.010527 0.010563 -0.00000 -8.84773397e-02 2.25435141e+00 -1.89881007e-01 6.51311585e+01 -1.13668981e+00 6.53259000e+01 1.25607253e+00 -8.12112802e-02 6.30095513e+01 -26.2414 -15.4982 -10.0559 0.0007 0.0009 0.0011 18.6902 34.9515 52.0049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.3589 32.0943 51.9476 61.8478 87.5001 180.7227 194.8959 197.1665 202.8047 209.2852 220.6702 237.9195 241.6206 251.9363 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EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.3196585662 18 18 18 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) -0.0142210765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981999 0.000000 0.965000 1.547163 0.000000 3.855615 3.475985 4.699965 0.000000 3.256161 2.558522 4.071660 2.156833 0.000000 3.222182 2.315014 3.631418 3.003114 2.226163 0.000000 4.322795 3.629263 4.694314 3.003344 3.394485 1.768469 0.000000 5.177933 4.417487 5.580099 3.387440 3.733409 2.292728 0.965221 0.000000 2.759742 3.156718 3.236831 3.142671 4.181935 4.122305 4.107781 4.975171 0.000000 1.777541 2.262305 2.299118 3.194933 3.688086 3.638428 4.022990 4.924952 0.984537 0.000000 4.137117 3.558153 4.661201 2.137920 3.067492 2.103583 0.987197 1.550926 3.494769 3.547905 0.000000 3.184535 3.734155 3.704565 3.538121 4.623668 4.920862 4.985881 5.815624 0.964929 1.549219 4.295663 0.000000 3.834265 3.305022 4.733229 1.854165 0.980438 3.063284 3.906095 4.166671 4.308807 3.970402 3.374616 4.598273 0.000000 3.611093 3.285684 4.550069 2.349818 1.543805 3.676189 4.641671 5.014934 4.225860 3.824721 4.072421 4.341817 0.965129 0.000000 4.108366 3.812682 4.853755 0.979532 2.996726 3.252630 2.754072 3.200864 2.785141 3.090254 1.776135 3.269346 2.823550 3.283378 0.000000 3.493077 3.402028 4.196572 1.547444 3.246240 3.394311 3.066076 3.730427 1.806987 2.211169 2.184074 2.324311 3.186589 3.420034 0.981949 0.000000 2.760586 1.784313 3.218795 3.226451 1.814180 0.986557 2.736897 3.235747 4.259848 3.598341 2.917234 4.951315 2.779127 3.219994 3.687264 3.732238 0.000000 3.409178 2.443712 3.699084 4.110864 2.479159 1.566201 3.269219 3.609005 5.173719 4.468378 3.649534 5.872370 3.446837 3.891854 4.590124 4.683746 0.964899 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7127,1.6138,-.2681;.7381,1.6709,-.3742;2.0787,2.0486,-1.048;-.5289,-1.1815,1.1557;-1.0716,.9031,1.2633;-1.3327,.8079,-.9455;-1.6058,-.8029,-1.6223;-2.5399,-1.0396,-1.5666;2.2656,-1.09,-.2792;2.1219,-.116,-.2744;-1.1713,-1.2885,-.8806;2.9276,-1.2522,.4038;-1.0494,.3456,2.0695;-.2986,.6734,2.5797;-.2761,-1.8914,.5299;.6446,-1.6679,.272;-1.0438,1.5887,-.4161;-1.5926,2.3319,-.6946; 1.5337893 1.3482148 1.1688032 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= 204 RedAO= T EigKep= 3.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877995408580 -458.877995409 1 4.572899578513e+02 -1.673869778706e+03 4.633884750863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT59S Fri Sep 30 02:42:07 2022 -19.13172 -19.12469 -19.12358 -19.12339 -19.12186 -19.11140 -1.02783 -1.01578 -1.01216 -1.01044 -1.00138 -0.99128 -0.54761 -0.53369 -0.53184 -0.52874 -0.52561 -0.51931 -0.42871 -0.42244 -0.40482 -0.39670 -0.39179 -0.37564 -0.33172 -0.32467 -0.32365 -0.32176 -0.31998 -0.31393 0.00884 0.04979 0.05736 0.05869 0.08639 0.10468 0.11678 0.12106 0.12368 0.14442 0.15115 0.15643 0.16287 0.16930 0.17248 0.18275 0.19288 0.20728 0.20931 0.22509 0.23313 0.23781 0.24988 0.25340 0.25736 0.26552 0.27839 0.28672 0.28828 0.29398 0.33111 0.34402 0.38167 0.40611 0.42306 0.46826 0.50209 0.51058 0.51554 0.53740 0.54439 0.56284 0.57474 0.59305 0.61404 0.61696 0.64182 0.65403 0.91202 0.93376 0.95416 0.97353 0.99077 1.00217 1.01194 1.02726 1.03950 1.05289 1.05656 1.05962 1.06693 1.07648 1.08094 1.09103 1.11411 1.12322 1.21784 1.23557 1.26601 1.26855 1.27938 1.28812 1.30437 1.31696 1.32802 1.34862 1.38112 1.38552 1.39592 1.41893 1.43795 1.44839 1.48578 1.53192 1.58136 1.59858 1.60209 1.61980 1.64247 1.65402 1.70718 1.72453 1.75800 1.77374 1.78707 1.82225 2.02001 2.02671 2.03244 2.04034 2.05645 2.22914 2.27791 2.29849 2.30341 2.32271 2.38551 2.42756 2.54752 2.57516 2.58650 2.59666 2.60555 2.68792 2.70311 2.71151 2.72999 2.75069 2.78466 2.81821 3.06656 3.07641 3.08904 3.10129 3.10362 3.11313 3.13051 3.13222 3.15440 3.16304 3.17708 3.20392 3.28989 3.29304 3.31745 3.32516 3.33983 3.35904 3.68226 3.69272 3.70005 3.72131 3.72738 3.76019 3.89451 3.90026 3.91156 3.92315 3.92775 3.93218 4.98798 4.99913 5.00332 5.01735 5.02420 5.04980 5.34029 5.37685 5.40059 5.40788 5.45492 5.47005 5.63702 5.65141 5.65747 5.67184 5.68811 5.73798 49.86685 49.87222 49.89029 49.90702 49.92798 49.95899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.745144 0.422630 0.324075 0.394890 0.386313 0.406402 -0.739198 0.319311 -0.747483 0.421287 0.406178 0.320199 -0.698171 0.308916 -0.795423 0.411060 -0.743410 0.347570 -0.00000 -0.2249 5.7300 -0.4826 5.7547 -30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814 8.1032 -3.0925 -5.0107 -2.2586 8.8743 -5.3814 -5.8752 43.7320 11.6320 -7.8970 -0.2052 -14.7409 15.9909 16.5422 -14.7062 -12.2742 -443.3658 -483.3338 -362.0732 2.2823 77.3256 -30.4731 -21.4094 25.0738 -7.0752 -135.8836 -158.9819 -130.3342 -38.0327 7.1736 9.7448 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779954 RMSD=3.201e-09 Dipole=-1.3170753,-1.7896377,-0.434159 Quadrupole=7.2448101,-1.8656838,-5.3791264,-2.6981292,5.0183681,-3.8952478 PG=C01 [X(H12O6)] 0 -0.1826188773 -2.1021993159 1.085029927 0 -0.7622994767 -1.6492218709 0.4345650763 0 -0.779112836 -2.4403781519 1.7640397314 0 1.1500316294 0.9497914959 -0.8579480475 0 -0.0910070009 -0.5549398364 -1.77856518 0 -1.742988155 0.2248881148 -0.5063125798 0 -1.5444492038 1.8779553186 0.0898706738 0 -1.8407282444 2.5145786545 -0.5723839326 0 1.4448696877 -0.1106719911 2.0856666605 0 0.886199041 -0.8552352097 1.7650016397 0 -0.5592137517 1.8797532003 0.0276904256 0 2.3359725997 -0.4740766726 2.1560934974 0 0.7755083927 -0.309651126 -2.1661781153 0 1.3394035855 -1.0802830158 -2.0260998441 0 1.1863322067 1.5821818056 -0.1107878014 0 1.3387512092 1.015516441 0.6765386151 0 -1.6196053964 -0.7046211758 -0.8130435155 0 -2.460932122 -0.9862645569 -1.1923535784 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.3196585662 18 18 18 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) -0.0142210765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981999 0.000000 0.965000 1.547163 0.000000 3.855615 3.475985 4.699965 0.000000 3.256161 2.558522 4.071660 2.156833 0.000000 3.222182 2.315014 3.631418 3.003114 2.226163 0.000000 4.322795 3.629263 4.694314 3.003344 3.394485 1.768469 0.000000 5.177933 4.417487 5.580099 3.387440 3.733409 2.292728 0.965221 0.000000 2.759742 3.156718 3.236831 3.142671 4.181935 4.122305 4.107781 4.975171 0.000000 1.777541 2.262305 2.299118 3.194933 3.688086 3.638428 4.022990 4.924952 0.984537 0.000000 4.137117 3.558153 4.661201 2.137920 3.067492 2.103583 0.987197 1.550926 3.494769 3.547905 0.000000 3.184535 3.734155 3.704565 3.538121 4.623668 4.920862 4.985881 5.815624 0.964929 1.549219 4.295663 0.000000 3.834265 3.305022 4.733229 1.854165 0.980438 3.063284 3.906095 4.166671 4.308807 3.970402 3.374616 4.598273 0.000000 3.611093 3.285684 4.550069 2.349818 1.543805 3.676189 4.641671 5.014934 4.225860 3.824721 4.072421 4.341817 0.965129 0.000000 4.108366 3.812682 4.853755 0.979532 2.996726 3.252630 2.754072 3.200864 2.785141 3.090254 1.776135 3.269346 2.823550 3.283378 0.000000 3.493077 3.402028 4.196572 1.547444 3.246240 3.394311 3.066076 3.730427 1.806987 2.211169 2.184074 2.324311 3.186589 3.420034 0.981949 0.000000 2.760586 1.784313 3.218795 3.226451 1.814180 0.986557 2.736897 3.235747 4.259848 3.598341 2.917234 4.951315 2.779127 3.219994 3.687264 3.732238 0.000000 3.409178 2.443712 3.699084 4.110864 2.479159 1.566201 3.269219 3.609005 5.173719 4.468378 3.649534 5.872370 3.446837 3.891854 4.590124 4.683746 0.964899 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7127,1.6138,-.2681;.7381,1.6709,-.3742;2.0787,2.0486,-1.048;-.5289,-1.1815,1.1557;-1.0716,.9031,1.2633;-1.3327,.8079,-.9455;-1.6058,-.8029,-1.6223;-2.5399,-1.0396,-1.5666;2.2656,-1.09,-.2792;2.1219,-.116,-.2744;-1.1713,-1.2885,-.8806;2.9276,-1.2522,.4038;-1.0494,.3456,2.0695;-.2986,.6734,2.5797;-.2761,-1.8914,.5299;.6446,-1.6679,.272;-1.0438,1.5887,-.4161;-1.5926,2.3319,-.6946; 1.5337893 1.3482148 1.1688032 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= 204 RedAO= T EigKep= 3.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877995408579 -458.877995409 1 4.572899578513e+02 -1.673869778706e+03 4.633884750863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.8779 157.38 0.0589 0.000 30 31 0.69122 -458.588488129 2 Singlet-A 8.0032 154.92 0.0558 0.000 28 31 0.58577 29 31 -0.31687 29 32 -0.11335 3 Singlet-A 8.0079 154.83 0.0362 0.000 28 31 0.33409 29 31 0.58375 4 Singlet-A 8.0884 153.29 0.1098 0.000 25 31 -0.10380 26 31 0.41075 27 31 0.53524 5 Singlet-A 8.0920 153.22 0.0338 0.000 26 31 0.53104 27 31 -0.40329 29 31 -0.13789 6 Singlet-A 8.2713 149.90 0.1517 0.000 25 31 0.67273 7 Singlet-A 9.0499 137.00 0.0155 0.000 27 31 0.10673 27 32 0.16028 27 33 -0.15627 28 32 0.12271 29 32 -0.11502 30 32 0.57867 30 33 -0.18993 8 Singlet-A 9.0620 136.82 0.0251 0.000 27 32 0.12788 28 32 -0.12271 29 31 -0.17653 29 32 0.56798 29 33 0.21307 29 35 -0.12799 30 32 0.12119 9 Singlet-A 9.1770 135.10 0.0118 0.000 27 32 -0.35812 27 33 0.15989 30 32 0.34914 30 33 0.41194 10 Singlet-A 9.1977 134.80 0.0079 0.000 27 32 0.17935 28 31 -0.12312 28 32 0.14320 28 33 -0.26800 28 34 0.41960 29 34 0.13667 30 33 0.21290 30 34 -0.26323 11 Singlet-A 9.2489 134.05 0.0271 0.000 26 32 0.38369 26 34 -0.18615 26 35 0.10821 27 32 0.21618 27 33 -0.10653 30 33 0.34457 30 34 0.23933 12 Singlet-A 9.2519 134.01 0.0637 0.000 26 31 -0.12216 26 32 0.38279 26 34 -0.24587 26 35 0.11857 27 32 -0.21987 27 33 0.11605 28 32 -0.11336 28 34 0.16178 30 33 -0.30283 30 34 -0.14160 13 Singlet-A 9.3513 132.58 0.0058 0.000 24 31 0.11073 25 32 -0.27388 27 33 0.18723 28 32 0.32687 28 34 0.16075 29 32 0.12298 29 33 -0.10322 30 34 0.38997 14 Singlet-A 9.3695 132.33 0.0048 0.000 24 31 0.18949 25 32 0.21493 25 34 0.11512 26 32 -0.22850 26 33 -0.14539 26 34 -0.15345 27 34 -0.11922 28 32 -0.27200 28 33 -0.13941 28 34 0.15527 30 34 0.35296 15 Singlet-A 9.3947 131.97 0.0065 0.000 25 32 0.18991 26 32 -0.12571 26 33 -0.16979 26 34 -0.23970 27 32 -0.16945 27 33 -0.15100 28 32 0.44219 28 34 -0.11212 29 32 0.14908 29 34 -0.12357 16 Singlet-A 9.4298 131.48 0.0362 0.000 24 31 -0.26249 25 32 0.33387 26 32 0.21131 26 33 0.13023 26 34 0.13331 27 32 -0.16725 28 32 0.12627 28 33 -0.11180 29 33 0.22873 29 34 0.20546 30 34 0.19584 17 Singlet-A 9.4570 131.10 0.0076 0.000 24 31 -0.19051 26 32 -0.17783 26 33 -0.17457 26 34 -0.27960 27 33 0.19120 28 33 0.13150 28 34 0.19496 29 32 -0.16501 29 33 0.37079 18 Singlet-A 9.4965 130.56 0.0406 0.000 24 31 0.36829 25 32 -0.16537 27 32 -0.14340 28 33 -0.22296 28 34 -0.16610 29 32 -0.17043 29 33 0.37364 19 Singlet-A 9.5661 129.61 0.0187 0.000 24 31 0.13324 27 33 -0.26781 27 34 -0.17954 28 33 0.47365 28 34 0.16597 29 34 0.30146 20 Singlet-A 9.5872 129.32 0.0079 0.000 24 31 -0.12282 26 33 -0.17507 26 34 -0.12436 28 33 -0.15086 28 34 -0.28982 29 33 -0.22058 29 34 0.50091 PT1550.200S Fri Sep 30 02:45:44 2022 -19.13172 -19.12469 -19.12358 -19.12339 -19.12186 -19.11140 -1.02783 -1.01578 -1.01216 -1.01044 -1.00138 -0.99128 -0.54761 -0.53369 -0.53184 -0.52874 -0.52561 -0.51931 -0.42871 -0.42244 -0.40482 -0.39670 -0.39179 -0.37564 -0.33172 -0.32467 -0.32365 -0.32176 -0.31998 -0.31393 0.00884 0.04979 0.05736 0.05869 0.08639 0.10468 0.11678 0.12106 0.12368 0.14442 0.15115 0.15643 0.16287 0.16930 0.17248 0.18275 0.19288 0.20728 0.20931 0.22509 0.23313 0.23781 0.24988 0.25340 0.25736 0.26552 0.27839 0.28672 0.28828 0.29398 0.33111 0.34402 0.38167 0.40611 0.42306 0.46826 0.50209 0.51058 0.51554 0.53740 0.54439 0.56284 0.57474 0.59305 0.61404 0.61696 0.64182 0.65403 0.91202 0.93376 0.95416 0.97353 0.99077 1.00217 1.01194 1.02726 1.03950 1.05289 1.05656 1.05962 1.06693 1.07648 1.08094 1.09103 1.11411 1.12322 1.21784 1.23557 1.26601 1.26855 1.27938 1.28812 1.30437 1.31696 1.32802 1.34862 1.38112 1.38552 1.39592 1.41893 1.43795 1.44839 1.48578 1.53192 1.58136 1.59858 1.60209 1.61980 1.64247 1.65402 1.70718 1.72453 1.75800 1.77374 1.78707 1.82225 2.02001 2.02671 2.03244 2.04034 2.05645 2.22914 2.27791 2.29849 2.30341 2.32271 2.38551 2.42756 2.54752 2.57516 2.58650 2.59666 2.60555 2.68792 2.70311 2.71151 2.72999 2.75069 2.78466 2.81821 3.06656 3.07641 3.08904 3.10129 3.10362 3.11313 3.13051 3.13222 3.15440 3.16304 3.17708 3.20392 3.28989 3.29304 3.31745 3.32516 3.33983 3.35904 3.68226 3.69272 3.70005 3.72131 3.72738 3.76019 3.89451 3.90026 3.91156 3.92315 3.92775 3.93218 4.98798 4.99913 5.00332 5.01735 5.02420 5.04980 5.34029 5.37685 5.40059 5.40788 5.45492 5.47005 5.63702 5.65141 5.65747 5.67184 5.68811 5.73798 49.86685 49.87222 49.89029 49.90702 49.92798 49.95899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.745144 0.422630 0.324075 0.394890 0.386313 0.406402 -0.739198 0.319311 -0.747483 0.421287 0.406178 0.320199 -0.698171 0.308916 -0.795423 0.411060 -0.743410 0.347570 -0.00000 -0.2249 5.7300 -0.4826 5.7547 -30.5042 -41.7000 -43.6181 -2.2586 8.8743 -5.3814 8.1032 -3.0925 -5.0107 -2.2586 8.8743 -5.3814 -5.8752 43.7320 11.6320 -7.8970 -0.2052 -14.7409 15.9909 16.5422 -14.7062 -12.2742 -443.3658 -483.3338 -362.0732 2.2823 77.3256 -30.4731 -21.4094 25.0738 -7.0752 -135.8836 -158.9819 -130.3342 -38.0327 7.1736 9.7448 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779954 RMSD=3.201e-09 PG=C01[X(H12O6)] 0 -0.1826188773 -2.1021993159 1.085029927 0 -0.7622994767 -1.6492218709 0.4345650763 0 -0.779112836 -2.4403781519 1.7640397314 0 1.1500316294 0.9497914959 -0.8579480475 0 -0.0910070009 -0.5549398364 -1.77856518 0 -1.742988155 0.2248881148 -0.5063125798 0 -1.5444492038 1.8779553186 0.0898706738 0 -1.8407282444 2.5145786545 -0.5723839326 0 1.4448696877 -0.1106719911 2.0856666605 0 0.886199041 -0.8552352097 1.7650016397 0 -0.5592137517 1.8797532003 0.0276904256 0 2.3359725997 -0.4740766726 2.1560934974 0 0.7755083927 -0.309651126 -2.1661781153 0 1.3394035855 -1.0802830158 -2.0260998441 0 1.1863322067 1.5821818056 -0.1107878014 0 1.3387512092 1.015516441 0.6765386151 0 -1.6196053964 -0.7046211758 -0.8130435155 0 -2.460932122 -0.9862645569 -1.1923535784 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1826,-2.1022,1.085;-.7623,-1.6492,.4346;-.7791,-2.4404,1.764;1.15,.9498,-.8579;-.091,-.5549,-1.7786;-1.743,.2249,-.5063;-1.5444,1.878,.0899;-1.8407,2.5146,-.5724;1.4449,-.1107,2.0857;.8862,-.8552,1.765;-.5592,1.8798,.0277;2.336,-.4741,2.1561;.7755,-.3097,-2.1662;1.3394,-1.0803,-2.0261;1.1863,1.5822,-.1108;1.3388,1.0155,.6765;-1.6196,-.7046,-.813;-2.4609,-.9863,-1.1924; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.3196585662 18 18 18 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) -0.0142210765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981999 0.000000 0.965000 1.547163 0.000000 3.855615 3.475985 4.699965 0.000000 3.256161 2.558522 4.071660 2.156833 0.000000 3.222182 2.315014 3.631418 3.003114 2.226163 0.000000 4.322795 3.629263 4.694314 3.003344 3.394485 1.768469 0.000000 5.177933 4.417487 5.580099 3.387440 3.733409 2.292728 0.965221 0.000000 2.759742 3.156718 3.236831 3.142671 4.181935 4.122305 4.107781 4.975171 0.000000 1.777541 2.262305 2.299118 3.194933 3.688086 3.638428 4.022990 4.924952 0.984537 0.000000 4.137117 3.558153 4.661201 2.137920 3.067492 2.103583 0.987197 1.550926 3.494769 3.547905 0.000000 3.184535 3.734155 3.704565 3.538121 4.623668 4.920862 4.985881 5.815624 0.964929 1.549219 4.295663 0.000000 3.834265 3.305022 4.733229 1.854165 0.980438 3.063284 3.906095 4.166671 4.308807 3.970402 3.374616 4.598273 0.000000 3.611093 3.285684 4.550069 2.349818 1.543805 3.676189 4.641671 5.014934 4.225860 3.824721 4.072421 4.341817 0.965129 0.000000 4.108366 3.812682 4.853755 0.979532 2.996726 3.252630 2.754072 3.200864 2.785141 3.090254 1.776135 3.269346 2.823550 3.283378 0.000000 3.493077 3.402028 4.196572 1.547444 3.246240 3.394311 3.066076 3.730427 1.806987 2.211169 2.184074 2.324311 3.186589 3.420034 0.981949 0.000000 2.760586 1.784313 3.218795 3.226451 1.814180 0.986557 2.736897 3.235747 4.259848 3.598341 2.917234 4.951315 2.779127 3.219994 3.687264 3.732238 0.000000 3.409178 2.443712 3.699084 4.110864 2.479159 1.566201 3.269219 3.609005 5.173719 4.468378 3.649534 5.872370 3.446837 3.891854 4.590124 4.683746 0.964899 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.7127,1.6138,-.2681;.7381,1.6709,-.3742;2.0787,2.0486,-1.048;-.5289,-1.1815,1.1557;-1.0716,.9031,1.2633;-1.3327,.8079,-.9455;-1.6058,-.8029,-1.6223;-2.5399,-1.0396,-1.5666;2.2656,-1.09,-.2792;2.1219,-.116,-.2744;-1.1713,-1.2885,-.8806;2.9276,-1.2522,.4038;-1.0494,.3456,2.0695;-.2986,.6734,2.5797;-.2761,-1.8914,.5299;.6446,-1.6679,.272;-1.0438,1.5887,-.4161;-1.5926,2.3319,-.6946; 1.5337893 1.3482148 1.1688032 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= 342 RedAO= T EigKep= 2.15D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882719852958 -458.894385003500 -0.011665150541 -458.894440081966 -0.000055078466 -458.894450885861 -0.000010803895 -458.894456963466 -0.000006077605 -458.894457003219 -0.000000039753 -458.894457015216 -0.000000011997 -458.894457015409 -0.000000000194 -458.894457015 8 4.572498797739e+02 -1.673974484643e+03 4.635167974941e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT466S Fri Sep 30 02:46:48 2022 -19.13139 -19.12451 -19.12340 -19.12313 -19.12162 -19.11118 -1.02688 -1.01474 -1.01109 -1.00929 -1.00031 -0.99009 -0.54654 -0.53262 -0.53065 -0.52760 -0.52443 -0.51815 -0.42869 -0.42260 -0.40507 -0.39692 -0.39205 -0.37592 -0.33196 -0.32501 -0.32383 -0.32203 -0.32018 -0.31413 0.00774 0.04790 0.05575 0.05708 0.08460 0.10318 0.11556 0.12043 0.12266 0.14333 0.14998 0.15530 0.16145 0.16741 0.17114 0.18070 0.19021 0.20426 0.20606 0.22107 0.22813 0.23221 0.24587 0.24966 0.25189 0.26260 0.27684 0.28373 0.28532 0.28919 0.32103 0.33256 0.36686 0.38643 0.40313 0.45233 0.48180 0.48853 0.49370 0.51082 0.51749 0.52256 0.54567 0.54915 0.55233 0.57550 0.57807 0.59676 0.60992 0.61645 0.64182 0.65502 0.66834 0.68588 0.69185 0.71692 0.73122 0.75205 0.75894 0.77021 0.80393 0.80622 0.82502 0.83333 0.84770 0.85902 0.87176 0.87630 0.88998 0.90223 0.91755 0.92981 0.93760 0.94220 0.95964 0.96899 0.98773 0.99281 1.00084 1.01112 1.02619 1.03631 1.04738 1.05493 1.07064 1.08166 1.09197 1.09511 1.11007 1.11565 1.12176 1.14442 1.15460 1.17036 1.19176 1.20871 1.21496 1.22643 1.24393 1.24860 1.29777 1.30722 1.32195 1.33421 1.33981 1.35183 1.37713 1.38240 1.44031 1.45015 1.45459 1.49495 1.51352 1.52411 1.55333 1.56609 1.57351 1.58854 1.58983 1.60992 1.61693 1.65956 1.69553 1.71264 1.75798 1.81910 1.82565 1.87552 1.89118 1.98903 2.02589 2.10229 2.19333 2.19848 2.21545 2.24147 2.28040 2.34589 2.68754 2.71425 2.72945 2.73413 2.74055 2.75558 2.76638 2.78477 2.81528 2.88054 2.88808 2.95823 3.09475 3.11161 3.12545 3.13474 3.16173 3.17366 3.20745 3.23750 3.25660 3.27163 3.28350 3.29270 3.30863 3.33716 3.34552 3.36951 3.38408 3.39958 3.43079 3.45218 3.46426 3.46934 3.48583 3.49632 3.50485 3.53091 3.53584 3.56242 3.58016 3.63179 3.77359 3.78457 3.82367 3.83828 3.86800 3.92404 4.00288 4.01019 4.02818 4.04174 4.04631 4.12953 4.13871 4.16220 4.18717 4.19490 4.23722 4.24904 4.30227 4.31378 4.32873 4.35382 4.35710 4.42033 4.62761 4.63944 4.64357 4.65003 4.65479 4.75887 4.81782 4.84118 4.86393 4.87671 4.88105 4.90468 5.01264 5.02498 5.03681 5.04098 5.06436 5.13452 5.14253 5.15232 5.17263 5.19594 5.21438 5.25356 5.25898 5.28357 5.28664 5.29973 5.31127 5.32006 5.34485 5.35457 5.36803 5.38000 5.38675 5.40934 5.41611 5.43219 5.44733 5.45435 5.46049 5.56219 5.57211 5.58423 5.58811 5.59258 5.59948 5.61732 5.64196 5.66676 5.68293 5.70526 5.73979 5.74697 5.78506 5.78921 5.82624 5.85219 5.89913 5.92529 6.92207 6.92672 6.95569 6.97531 6.98867 7.00596 7.01111 7.01988 7.03541 7.06492 7.08734 7.14576 14.35582 14.36220 14.37358 14.37711 14.38094 14.38315 14.39140 14.39437 14.40256 14.40727 14.41345 14.43587 14.44920 14.45594 14.46038 14.47232 14.47876 14.50090 14.66639 14.66982 14.67349 14.68203 14.68661 14.70498 15.05689 15.06339 15.06700 15.06939 15.07442 15.08250 49.99747 50.00576 50.00885 50.01847 50.05655 50.06375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.792164 0.479429 0.301058 0.433099 0.443617 0.451566 -0.795016 0.291597 -0.788535 0.489673 0.490077 0.296288 -0.738082 0.285992 -0.870442 0.450575 -0.728959 0.300229 -0.00000 -0.2535 5.5081 -0.5022 5.5367 -30.4198 -41.2107 -43.0193 -2.2109 8.5456 -5.2068 7.7968 -2.9941 -4.8027 -2.2109 8.5456 -5.2068 -5.8820 41.8551 11.2044 -7.5356 -0.2368 -14.1437 15.1280 15.8214 -14.3645 -11.5274 -444.1067 -478.7752 -356.7763 2.1757 75.2565 -30.4294 -21.5742 23.8271 -6.7642 -134.7997 -156.6558 -130.2700 -37.1207 6.5935 10.0044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.894457 RMSD=8.877e-09 Dipole=-1.2839235,-1.7092971,-0.4181751 Quadrupole=7.0071391,-1.8345653,-5.1725737,-2.5923824,4.8312577,-3.746418 PG=C01 [X(H12O6)] 0 -0.1826188773 -2.1021993159 1.085029927 0 -0.7622994767 -1.6492218709 0.4345650763 0 -0.779112836 -2.4403781519 1.7640397314 0 1.1500316294 0.9497914959 -0.8579480475 0 -0.0910070009 -0.5549398364 -1.77856518 0 -1.742988155 0.2248881148 -0.5063125798 0 -1.5444492038 1.8779553186 0.0898706738 0 -1.8407282444 2.5145786545 -0.5723839326 0 1.4448696877 -0.1106719911 2.0856666605 0 0.886199041 -0.8552352097 1.7650016397 0 -0.5592137517 1.8797532003 0.0276904256 0 2.3359725997 -0.4740766726 2.1560934974 0 0.7755083927 -0.309651126 -2.1661781153 0 1.3394035855 -1.0802830158 -2.0260998441 0 1.1863322067 1.5821818056 -0.1107878014 0 1.3387512092 1.015516441 0.6765386151 0 -1.6196053964 -0.7046211758 -0.8130435155 0 -2.460932122 -0.9862645569 -1.1923535784