Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF63 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:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3942,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6213,-.0618;3.2178,1.1068,.5203; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212925/Gau-16825.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212925/" 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 CONF63 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 1 1 1 3 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 5 9 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9629 0.9847 1.7339 1.7356 1.7547 0.9835 0.985 1.7231 0.9851 0.9844 0.962 1.7346 0.9622 0.9858 1.7211 0.9624 0.9624 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 3 3 10 4 4 5 4 4 8 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 5 14 14 8 16 16 12 18 18 103.8519 97.7108 110.934 118.4503 102.9949 104.4109 103.6571 95.8838 104.5567 92.5926 103.5135 104.3286 102.3868 104.1629 105.6509 102.451 104.4823 105.83 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 13 1 7 7 9 1 13 1 7 7 9 3 4 5 6 8 12 3 4 5 6 8 12 9 15 13 17 15 17 9 15 13 17 15 17 6 2 7 1 1 2 6 2 7 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0645 172.7387 182.1562 182.9574 173.8967 182.9665 181.2007 171.821 184.2418 176.3849 178.8449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 6 6 11 11 8 8 11 11 3 3 10 10 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 10 12 10 12 4 14 4 14 4 16 4 16 12 18 12 18 6 18 6 18 8 16 8 16 -105.3203 0.6224 152.0584 -101.9988 -0.7651 102.1126 105.9929 -151.1294 74.5647 -34.6767 -39.1303 -148.3717 -65.6454 -174.8619 48.5469 -60.6695 50.6877 159.8451 155.5346 -95.3079 -59.7495 48.5832 -164.5859 -56.2533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 284.0786298398 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= 3.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 47 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00105 0.00202 0.00227 0.00344 0.00758 0.00806 0.01025 0.01343 0.01421 0.01615 0.01680 0.01718 0.01937 0.02068 0.02347 0.02446 0.02920 0.04139 0.04362 0.04735 0.05053 0.05546 0.06403 0.06585 0.06782 0.07164 0.07277 0.08221 0.08765 0.09673 0.10163 0.11166 0.11691 0.13603 0.15086 0.48378 0.48942 0.49288 0.50070 0.50439 0.50658 0.54839 0.54953 0.54998 0.55171 0.55349 0.57753 -2.60175214e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82446 1.86435 3.33125 3.30936 3.36108 1.86078 1.86335 3.32616 1.86317 1.86255 1.82395 3.33713 1.82372 1.86317 3.32106 1.82373 1.82476 1.82366 1.83164 1.81595 1.86069 1.92583 1.89617 1.83280 1.91961 1.89619 1.83539 1.65933 1.93714 1.83842 1.81677 1.82764 1.89160 1.94421 1.83457 1.92123 3.15150 3.07898 3.00934 3.13920 3.14106 3.11523 3.07444 3.22063 3.07957 3.10771 3.15233 3.13350 -1.33712 0.67530 3.02471 -1.24605 -0.36506 1.59289 1.54388 -2.78136 1.23446 -0.70383 -0.80782 -2.74611 -0.74860 -2.84152 1.25611 -0.83680 0.76345 2.79203 2.81467 -1.43994 -1.53822 0.42159 2.85426 -1.46911 -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 -0.00001 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 0.00000 -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 -0.00000 -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 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00008 -0.00000 -0.00000 -0.00013 0.00001 0.00001 -0.00000 -0.00006 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00015 -0.00000 0.00002 0.00008 0.00001 -0.00006 -0.00004 -0.00000 -0.00009 0.00004 -0.00001 0.00010 -0.00001 -0.00006 0.00007 -0.00000 0.00009 -0.00000 -0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 0.00005 -0.00004 -0.00032 -0.00037 -0.00014 -0.00019 0.00009 0.00009 0.00003 0.00004 0.00000 -0.00001 -0.00012 -0.00013 0.00005 -0.00008 0.00012 -0.00002 0.00006 0.00015 -0.00003 0.00007 0.00007 0.00004 0.00013 0.00009 -0.00000 -0.00001 0.00001 0.00006 -0.00005 0.00001 -0.00000 -0.00032 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 0.00038 0.00025 0.00021 0.00001 0.00004 -0.00004 -0.00000 -0.00006 0.00011 0.00002 -0.00007 -0.00002 0.00004 0.00010 -0.00000 0.00026 -0.00003 -0.00011 0.00006 0.00001 -0.00006 -0.00016 -0.00001 0.00008 0.00006 0.00006 -0.00004 -0.00003 0.00021 0.00020 0.00023 0.00023 -0.00003 0.00008 0.00004 0.00015 0.00019 0.00024 -0.00015 -0.00011 -0.00014 -0.00049 0.00012 -0.00023 -0.00032 -0.00009 -0.00032 -0.00009 0.00023 0.00022 0.00022 0.00021 0.00000 -0.00002 0.00007 0.00011 0.00002 0.00000 -0.00000 -0.00045 0.00004 0.00000 -0.00000 -0.00006 -0.00000 0.00001 -0.00025 -0.00000 0.00000 0.00000 -0.00000 -0.00031 0.00038 0.00026 0.00029 0.00003 -0.00002 -0.00008 -0.00000 -0.00015 0.00014 0.00001 0.00004 -0.00003 -0.00001 0.00017 -0.00000 0.00036 -0.00003 -0.00017 0.00009 -0.00003 -0.00008 -0.00021 -0.00002 0.00007 0.00004 0.00011 0.00001 -0.00007 -0.00011 -0.00016 0.00009 0.00003 0.00005 0.00017 0.00007 0.00019 0.00020 0.00023 -0.00027 -0.00024 -0.00009 -0.00057 0.00024 -0.00024 -0.00026 0.00006 -0.00035 -0.00003 0.00030 0.00025 0.00035 0.00030 1.82447 1.86434 3.33132 3.30947 3.36111 1.86078 1.86335 3.32571 1.86321 1.86256 1.82395 3.33707 1.82372 1.86318 3.32081 1.82373 1.82476 1.82366 1.83164 1.81564 1.86107 1.92609 1.89646 1.83283 1.91959 1.89611 1.83539 1.65919 1.93728 1.83843 1.81681 1.82761 1.89159 1.94438 1.83456 1.92159 3.15147 3.07881 3.00942 3.13917 3.14099 3.11503 3.07442 3.22069 3.07961 3.10781 3.15234 3.13343 -1.33723 0.67513 3.02481 -1.24602 -0.36501 1.59306 1.54395 -2.78117 1.23466 -0.70360 -0.80809 -2.74635 -0.74869 -2.84208 1.25635 -0.83704 0.76319 2.79209 2.81432 -1.43997 -1.53792 0.42184 2.85461 -1.46881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001193 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.298945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 5 9 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9655 0.9866 1.7628 1.7512 1.7786 0.9847 0.986 1.7601 0.9859 0.9856 0.9652 1.7659 0.9651 0.9859 1.7574 0.9651 0.9656 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 3 3 10 4 4 5 4 4 8 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 5 14 14 8 16 16 12 18 18 104.9452 104.0462 106.6097 110.3418 108.6423 105.0116 109.9853 108.6436 105.1602 95.0728 110.9898 105.334 104.0934 104.7159 108.3808 111.3951 105.113 110.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 13 1 7 7 9 1 13 1 7 7 3 4 5 6 8 12 3 4 5 6 8 9 15 13 17 15 17 9 15 13 17 15 6 2 7 1 1 2 6 2 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4123 172.4222 179.8629 179.9695 178.4897 176.1522 184.5284 176.4464 178.0584 180.6154 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 5 5 2 2 3 3 6 6 11 11 8 8 11 11 3 3 10 10 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 10 12 10 12 4 14 4 14 4 16 4 16 12 18 12 18 6 18 6 18 8 16 8 -76.6115 38.6918 173.3033 -71.3934 -20.9166 91.2656 88.4577 -159.36 70.7295 -40.3265 -46.2847 -157.3406 -42.8918 -162.8069 71.97 -47.9451 43.7425 159.9715 161.2685 -82.5025 -88.1337 24.1552 163.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0134420559 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:-.3336,-1.7654,-.4401;-.1399,-1.0222,-1.0208;.3943,-1.7426,.2228;-2.2562,.6842,-.5552;-1.8078,-1.1533,.2372;1.8013,1.1612,-.0804;.3916,2.1469,.0204;-.4261,1.8438,-.4361;1.7642,-1.5656,1.2736;2.3454,-2.2866,1.0126;.1703,2.1128,.9559;2.1359,-.7719,.8223;-2.6311,-.675,.4893;-3.3296,-1.137,.0151;-1.9384,1.3942,-1.1571;-1.7111,.9303,-1.9691;2.6251,.6214,-.0618;3.2178,1.1068,.5203; 0.000000 0.962863 0.000000 0.984747 1.533246 0.000000 3.116117 2.758166 3.676918 0.000000 1.733948 2.093251 2.279574 2.050711 0.000000 3.640349 3.069166 3.240941 4.113022 4.299239 0.000000 4.005498 3.377821 3.894770 3.079302 3.971886 1.723100 0.000000 3.610370 2.938995 3.737563 2.169843 3.368222 2.356712 0.984353 0.000000 2.716131 3.030678 1.735571 4.956784 3.742051 3.044640 4.151743 4.398208 0.000000 3.091744 3.451073 2.174063 5.697222 4.374270 3.657542 4.945445 5.180723 0.962170 0.000000 4.152508 3.719137 3.930904 3.195697 3.885472 2.154063 0.961997 1.538092 4.021460 4.908071 0.000000 2.945975 2.939129 2.082010 4.827860 4.005011 2.159509 3.493547 3.871580 0.985791 1.540890 3.493315 0.000000 2.707601 2.933780 3.219230 1.754684 0.984959 4.831399 4.161717 3.473113 4.552631 5.257001 3.979607 4.779540 0.000000 3.094888 3.355753 3.778522 2.189616 1.538054 5.622981 4.963091 4.185626 5.264426 5.875546 4.867856 5.536827 0.962426 0.000000 3.615537 3.015284 4.145423 0.983527 2.906998 3.898607 2.716988 1.734635 5.327024 6.050285 3.070450 5.020872 2.733460 3.117170 0.000000 3.391446 2.679574 4.047371 1.535181 3.036174 3.994751 3.140039 2.199081 5.368616 5.974428 3.673404 5.048601 3.076837 3.291003 0.962417 0.000000 3.820151 3.356488 3.262805 4.906631 4.784279 0.985076 2.706016 3.308254 2.703168 3.112649 3.047395 1.721059 5.441668 6.209423 4.756306 4.747234 0.000000 4.667353 4.263977 4.022421 5.594701 5.517679 1.539541 3.052732 3.838780 3.134004 3.538123 3.238770 2.188889 6.114354 6.939677 5.429797 5.524742 0.962164 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:.2129,-1.6654,.8154;.2241,-.7912,1.2189;-.628,-1.6778,.3031;2.3742,.4217,-.0114;1.5756,-1.4538,-.2358;-1.6181,1.4026,.1175;-.1597,2.1116,-.4651;.696,1.7945,-.096;-2.1559,-1.5285,-.5065;-2.7467,-2.0751,.0207;-.139,1.8374,-1.387;-2.3387,-.6069,-.2081;2.3773,-1.1763,-.7363;3.1032,-1.6241,-.2905;2.2653,1.2877,.4419;2.1594,1.056,1.37;-2.4822,1.006,.3751;-3.1246,1.436,-.1977; 1.8002159 1.1656987 0.7914608 -19.12364 -19.12242 -19.12232 -19.12213 -19.12190 -19.12182 -1.02770 -1.01998 -1.01884 -1.00434 -1.00372 -0.99632 -0.53570 -0.53415 -0.53111 -0.53007 -0.52692 -0.52479 -0.42991 -0.42168 -0.41434 -0.39833 -0.39028 -0.38080 -0.32699 -0.32498 -0.32362 -0.32182 -0.31969 -0.31747 0.00507 0.04259 0.05624 0.06972 0.08259 0.09217 0.11882 0.12153 0.12925 0.13722 0.14616 0.15753 0.16269 0.16472 0.17632 0.18161 0.18681 0.19732 0.20936 0.21506 0.22740 0.23257 0.24017 0.24688 0.25688 0.26435 0.26896 0.27761 0.29240 0.30687 0.33971 0.35486 0.37452 0.41811 0.42514 0.43838 0.48573 0.50990 0.51449 0.52284 0.52947 0.55014 0.58479 0.59356 0.62109 0.62352 0.63558 0.68029 0.91543 0.93691 0.93876 0.95646 0.96352 0.99126 0.99511 1.00649 1.01197 1.01893 1.03513 1.04764 1.07576 1.08351 1.09368 1.10262 1.12206 1.14428 1.20473 1.22445 1.24523 1.25724 1.26051 1.29021 1.30455 1.32435 1.34059 1.35756 1.38480 1.39822 1.41025 1.41366 1.44517 1.45228 1.46127 1.50148 1.57944 1.59646 1.60459 1.62841 1.64687 1.66368 1.66906 1.71676 1.75154 1.77068 1.79547 1.82547 2.01261 2.02122 2.03127 2.04449 2.05151 2.08531 2.29394 2.30236 2.32376 2.37208 2.37605 2.42315 2.55943 2.59676 2.62424 2.63633 2.66510 2.67484 2.72096 2.72919 2.75001 2.75954 2.79886 2.81272 3.06645 3.07517 3.08141 3.09860 3.10499 3.11540 3.12740 3.13205 3.14502 3.15430 3.17285 3.19336 3.30044 3.31026 3.32098 3.33396 3.35124 3.36148 3.67724 3.68665 3.69909 3.72814 3.73640 3.75170 3.88770 3.90353 3.91268 3.91546 3.93338 3.94488 4.97833 4.99495 5.00040 5.01664 5.02876 5.03525 5.38042 5.39049 5.40434 5.40490 5.41238 5.42967 5.65397 5.66684 5.67342 5.68352 5.68633 5.70234 49.87068 49.87773 49.88782 49.91899 49.92507 49.95628 1-A. -1.2383 -0.7098 1.6541 2.1848 -32.8016 -50.2541 -41.0733 -5.0232 7.7386 -5.3990 8.5747 -8.8778 0.3030 -5.0232 7.7386 -5.3990 -25.2297 -23.1694 4.8662 -16.3860 -25.9731 9.2367 6.6469 17.3820 -2.4676 11.3055 -769.5586 -663.2795 -117.8121 -90.2489 47.9167 -8.7476 0.0186 23.3996 -10.8586 -205.0665 -198.8944 -129.9323 -47.1907 0.5140 10.2128 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; 0.000000 0.965465 0.000000 0.986573 1.548141 0.000000 3.266258 3.086455 3.608145 0.000000 1.762822 2.205857 2.252808 2.108525 0.000000 4.433438 4.297478 3.816204 3.945564 4.483379 0.000000 4.940889 4.740357 4.614789 3.142054 4.408105 1.760129 0.000000 4.382778 4.116971 4.239525 2.221479 3.730834 2.296872 0.985621 0.000000 2.736777 3.154012 1.751239 4.673618 3.619239 3.229647 4.533180 4.535239 0.000000 3.208735 3.543802 2.270124 5.486303 4.389677 3.821188 5.282422 5.314226 0.965071 0.000000 5.245093 5.202466 4.902529 3.332655 4.474099 2.261806 0.965192 1.547854 4.739430 5.566794 0.000000 3.198019 3.394196 2.267790 4.484601 3.888287 2.307561 3.770101 3.907768 0.985948 1.549558 4.049428 0.000000 2.742166 3.085497 3.156274 1.778609 0.986043 4.692907 4.269294 3.558765 4.324687 5.172736 4.187001 4.478069 0.000000 3.184880 3.507528 3.791623 2.307493 1.551434 5.627553 5.122370 4.344701 5.122084 5.918398 5.041670 5.357192 0.965076 0.000000 3.838919 3.447149 4.107330 0.984683 2.989960 3.743325 2.751528 1.765934 5.044943 5.802817 3.147872 4.690821 2.760203 3.258126 0.000000 3.497712 2.898592 3.828178 1.544376 3.075657 3.828997 3.188023 2.264149 4.889933 5.532820 3.772480 4.565351 3.129865 3.576574 0.965622 0.000000 4.435921 4.341989 3.674749 4.630312 4.818432 0.985950 2.745718 3.219869 2.743137 3.145019 3.197751 1.757427 5.188176 6.121563 4.500741 4.446008 0.000000 5.237347 5.234567 4.414711 5.376764 5.538838 1.549046 3.150251 3.817491 3.212083 3.555599 3.412867 2.276911 5.844717 6.799934 5.266220 5.309657 0.965039 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:.9587,-2.1091,.6246;.9584,-1.6293,1.4624;.0242,-2.073,.3103;1.9864,.9485,.1116;1.8946,-1.0796,-.4579;-1.9511,1.178,.0055;-.7537,2.4391,-.2662;.1241,2.1593,.0841;-1.6001,-2.0137,-.3415;-2.1679,-2.635,.1307;-.6227,2.5404,-1.2171;-1.9817,-1.1237,-.1564;2.356,-.3937,-.9954;3.2919,-.626,-.9565;1.6906,1.658,.727;1.5443,1.2075,1.5685;-2.6192,.4769,.1905;-3.3592,.6733,-.3969; 1.4227365 1.2737066 0.7557525 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= 4.39D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 -4.87190360e-01 -2.79265247e-01 6.50763912e-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 -0.001716775 -0.002079539 0.000151461 0.000658428 0.002279043 -0.002836415 0.001012226 -0.000159195 0.001096594 -0.000898500 -0.000882118 0.001448732 0.001631424 -0.001027166 -0.000154969 -0.001565720 0.001238004 -0.000385348 0.002174601 0.001067433 -0.001297756 -0.001926589 -0.000008295 -0.001009407 -0.001555037 -0.000602763 0.002186291 0.002052029 -0.002945621 0.000223419 -0.000623051 0.000547173 0.003552976 0.000808951 0.001727372 -0.000849381 -0.000437093 0.001361432 0.001791401 -0.003218449 -0.001465169 -0.000379800 -0.000203787 0.002257458 0.000107277 0.000552064 -0.000845769 -0.003455810 0.000491462 -0.002105706 -0.001576557 0.002763815 0.001643426 0.001387293 0.003552976 0.001614004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874239560429 -458.874240050270 -0.000000489841 -458.874240052564 -0.000000002294 -458.874240055304 -0.000000002740 -458.874240055527 -0.000000000223 -458.874240055523 0.000000000004 -458.874240056 6 4.572840382047e+02 -1.639151678325e+03 4.460718289457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT10723.400S Fri Sep 30 03:01:34 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 -0.726967 0.314359 0.429532 0.433911 0.419000 0.445655 -0.752010 0.445516 -0.768376 0.320736 0.307251 0.449077 -0.751731 0.317455 -0.741495 0.307493 -0.771472 0.322066 0.00000 -19.12386 -19.12286 -19.12284 -19.12281 -19.12271 -19.12264 -1.02372 -1.01694 -1.01659 -1.00330 -1.00283 -0.99613 -0.53434 -0.53222 -0.53082 -0.53002 -0.52924 -0.52679 -0.42899 -0.41777 -0.41407 -0.39279 -0.38942 -0.37734 -0.32682 -0.32521 -0.32483 -0.32160 -0.31950 -0.31831 0.00500 0.04227 0.04933 0.06789 0.08475 0.09305 0.11432 0.12038 0.12241 0.13439 0.14426 0.15459 0.16149 0.16667 0.17360 0.17487 0.18061 0.19433 0.20518 0.21413 0.22230 0.23033 0.23562 0.23636 0.25236 0.26656 0.27610 0.28451 0.28803 0.30409 0.30849 0.32184 0.34756 0.37635 0.40717 0.45678 0.49047 0.49980 0.50995 0.51533 0.52999 0.53556 0.59672 0.60205 0.60936 0.62243 0.62707 0.64487 0.92204 0.94957 0.95311 0.96834 0.98364 0.98809 0.99275 1.00030 1.00125 1.00742 1.02323 1.05063 1.07511 1.07669 1.09241 1.10016 1.11765 1.12567 1.20230 1.23621 1.24159 1.26058 1.26519 1.30231 1.30855 1.31384 1.32824 1.33415 1.35750 1.36567 1.37487 1.41007 1.41938 1.43080 1.46068 1.47526 1.58211 1.59074 1.60193 1.62108 1.63034 1.64084 1.68645 1.71086 1.72735 1.76321 1.78692 1.82289 2.01284 2.02186 2.02696 2.04112 2.04458 2.05938 2.26767 2.28827 2.29979 2.34076 2.36601 2.37192 2.54453 2.57017 2.57560 2.58821 2.61543 2.63080 2.70653 2.72535 2.73119 2.73256 2.76276 2.78463 3.06898 3.08056 3.08588 3.09404 3.09625 3.11318 3.12298 3.13580 3.13758 3.15033 3.16133 3.17498 3.28764 3.30369 3.31120 3.31942 3.32832 3.34472 3.66912 3.69132 3.69656 3.71268 3.71924 3.73899 3.87990 3.89728 3.90413 3.90665 3.91419 3.92254 4.97449 4.98605 4.99590 4.99816 5.00710 5.03145 5.36264 5.39127 5.39157 5.40527 5.40761 5.42209 5.65236 5.65555 5.66039 5.66294 5.68098 5.68286 49.84984 49.87601 49.89621 49.91137 49.91437 49.93327 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 -0.728119 0.307249 0.437967 0.409144 0.416855 0.442026 -0.752631 0.436980 -0.766273 0.322710 0.313461 0.437991 -0.752759 0.324292 -0.711153 0.303778 -0.763048 0.321530 -0.00000 -2.82935190e-01 -4.83234019e-01 5.21220481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7191 -1.2283 1.3248 1.9445 -28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649 10.5304 -12.7236 2.1932 0.4462 5.8984 -9.2649 -3.6190 -18.9823 14.0058 -24.7325 -22.4686 -16.0596 3.5454 9.4047 -9.5147 12.1852 -579.1457 -862.5553 -117.8731 -41.1588 17.2044 63.1314 -46.5275 29.1573 -19.3544 -264.6742 -167.2403 -133.8621 -26.2130 -19.9867 -8.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8742401 4.985E-9 7.578E-6 6.0469104,-7.120646,1.0737356,0.8295881,4.3430136,8.9301242 C01 [X(H12O6)] 0.4361839 -0.4993047 -0.3816761 0.000014620 0.000002185 0.000000484 -0.000001498 0.000009139 -0.000005072 0.000007939 -0.000010434 -0.000016496 0.000001377 -0.000002870 0.000002661 -0.000004943 -0.000000782 -0.000015020 -0.000001283 0.000004435 0.000002462 -0.000007622 -0.000008448 0.000020023 0.000005461 0.000006540 0.000008711 -0.000002975 -0.000001915 -0.000003618 0.000000140 0.000001795 -0.000008903 -0.000003567 -0.000001093 0.000008582 0.000008385 0.000010016 -0.000006173 -0.000001871 -0.000003275 -0.000005489 0.000001308 -0.000008727 -0.000008164 -0.000006769 0.000005547 -0.000000964 0.000001682 0.000003762 0.000001556 -0.000008412 -0.000012212 0.000018841 -0.000001973 0.000006338 0.000006581 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 6Agua-solo CONF63 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; Optimization 6Agua-solo CONF63 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/CONF63/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 5 9 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9655 0.9866 1.7628 1.7512 1.7786 0.9847 0.986 1.7601 0.9859 0.9856 0.9652 1.7659 0.9651 0.9859 1.7574 0.9651 0.9656 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 3 3 10 4 4 5 4 4 8 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 10 12 12 5 14 14 8 16 16 12 18 18 104.9452 104.0462 106.6097 110.3418 108.6423 105.0116 109.9853 108.6436 105.1602 95.0728 110.9898 105.334 104.0934 104.7159 108.3808 111.3951 105.113 110.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 13 1 7 7 9 1 13 1 7 7 9 3 4 5 6 8 12 3 4 5 6 8 12 9 15 13 17 15 17 9 15 13 17 15 17 6 2 7 1 1 2 6 2 7 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.5678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4123 172.4222 179.8629 179.9695 178.4897 176.1522 184.5284 176.4464 178.0584 180.6154 179.5364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 6 6 11 11 8 8 11 11 3 3 10 10 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 10 12 10 12 4 14 4 14 4 16 4 16 12 18 12 18 6 18 6 18 8 16 8 16 -76.6115 38.6918 173.3033 -71.3934 -20.9166 91.2656 88.4577 -159.36 70.7295 -40.3265 -46.2847 -157.3406 -42.8918 -162.8069 71.97 -47.9451 43.7425 159.9715 161.2685 -82.5025 -88.1337 24.1552 163.5371 -84.174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00058 0.00111 0.00142 0.00165 0.00341 0.00361 0.00438 0.00510 0.00605 0.00668 0.00865 0.01196 0.01213 0.01282 0.01332 0.01400 0.01432 0.01544 0.01577 0.01729 0.01738 0.01829 0.01846 0.01888 0.01973 0.02099 0.02187 0.02409 0.02446 0.06269 0.06444 0.06845 0.07035 0.07139 0.07464 0.43847 0.44258 0.45056 0.45168 0.45714 0.45818 0.52531 0.52550 0.52635 0.52661 0.52680 0.52738 Angle between quadratic step and forces= 61.25 degrees. 1 2 3 0.00145604 0.00000133 0.00000000 0.00000090 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82446 1.86435 3.33125 3.30936 3.36108 1.86078 1.86335 3.32616 1.86317 1.86255 1.82395 3.33713 1.82372 1.86317 3.32106 1.82373 1.82476 1.82366 1.83164 1.81595 1.86069 1.92583 1.89617 1.83280 1.91961 1.89619 1.83539 1.65933 1.93714 1.83842 1.81677 1.82764 1.89160 1.94421 1.83457 1.92123 3.15150 3.07898 3.00934 3.13920 3.14106 3.11523 3.07444 3.22063 3.07957 3.10771 3.15233 3.13350 -1.33712 0.67530 3.02471 -1.24605 -0.36506 1.59289 1.54388 -2.78136 1.23446 -0.70383 -0.80782 -2.74611 -0.74860 -2.84152 1.25611 -0.83680 0.76345 2.79203 2.81467 -1.43994 -1.53822 0.42159 2.85426 -1.46911 -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 -0.00001 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 0.00000 -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 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00022 -0.00010 -0.00005 0.00001 -0.00002 -0.00028 0.00000 -0.00004 -0.00001 0.00048 -0.00000 0.00006 -0.00091 -0.00000 0.00000 -0.00000 -0.00001 -0.00106 0.00170 0.00093 0.00070 0.00004 -0.00030 0.00012 0.00001 0.00016 0.00024 0.00000 -0.00046 -0.00002 -0.00002 0.00059 0.00003 0.00118 -0.00012 0.00003 0.00011 0.00016 -0.00004 -0.00021 0.00001 0.00010 -0.00036 0.00010 -0.00040 -0.00007 0.00162 0.00153 0.00211 0.00202 -0.00029 -0.00003 -0.00015 0.00012 -0.00014 0.00010 -0.00136 -0.00112 0.00083 -0.00090 0.00180 0.00007 -0.00289 -0.00177 -0.00320 -0.00209 0.00113 0.00093 0.00100 0.00080 -0.00000 -0.00000 0.00022 -0.00010 -0.00005 0.00001 -0.00002 -0.00028 0.00000 -0.00004 -0.00001 0.00048 -0.00000 0.00006 -0.00091 -0.00000 0.00000 -0.00000 -0.00001 -0.00106 0.00170 0.00092 0.00070 0.00004 -0.00030 0.00012 0.00001 0.00016 0.00024 0.00000 -0.00047 -0.00002 -0.00002 0.00059 0.00003 0.00118 -0.00012 0.00003 0.00011 0.00016 -0.00004 -0.00021 0.00001 0.00010 -0.00036 0.00010 -0.00040 -0.00007 0.00162 0.00153 0.00211 0.00202 -0.00029 -0.00003 -0.00015 0.00012 -0.00014 0.00010 -0.00136 -0.00112 0.00083 -0.00090 0.00180 0.00007 -0.00289 -0.00177 -0.00320 -0.00209 0.00113 0.00093 0.00100 0.00080 1.82446 1.86435 3.33147 3.30926 3.36103 1.86079 1.86333 3.32588 1.86318 1.86251 1.82394 3.33761 1.82372 1.86323 3.32014 1.82373 1.82476 1.82366 1.83163 1.81489 1.86239 1.92675 1.89687 1.83283 1.91931 1.89631 1.83541 1.65949 1.93738 1.83842 1.81631 1.82762 1.89158 1.94480 1.83460 1.92241 3.15138 3.07901 3.00945 3.13936 3.14102 3.11502 3.07445 3.22073 3.07921 3.10780 3.15194 3.13343 -1.33550 0.67683 3.02682 -1.24403 -0.36536 1.59286 1.54373 -2.78124 1.23432 -0.70373 -0.80918 -2.74723 -0.74778 -2.84242 1.25791 -0.83673 0.76056 2.79026 2.81146 -1.44203 -1.53710 0.42252 2.85526 -1.46832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005487 0.001456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.375023e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 276.9253054823 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) -0.0122252916 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965465 0.000000 0.986573 1.548141 0.000000 3.266258 3.086455 3.608145 0.000000 1.762822 2.205857 2.252808 2.108525 0.000000 4.433438 4.297478 3.816204 3.945564 4.483379 0.000000 4.940889 4.740357 4.614789 3.142054 4.408105 1.760129 0.000000 4.382778 4.116971 4.239525 2.221479 3.730834 2.296872 0.985621 0.000000 2.736777 3.154012 1.751239 4.673618 3.619239 3.229647 4.533180 4.535239 0.000000 3.208735 3.543802 2.270124 5.486303 4.389677 3.821188 5.282422 5.314226 0.965071 0.000000 5.245093 5.202466 4.902529 3.332655 4.474099 2.261806 0.965192 1.547854 4.739430 5.566794 0.000000 3.198019 3.394196 2.267790 4.484601 3.888287 2.307561 3.770101 3.907768 0.985948 1.549558 4.049428 0.000000 2.742166 3.085497 3.156274 1.778609 0.986043 4.692907 4.269294 3.558765 4.324687 5.172736 4.187001 4.478069 0.000000 3.184880 3.507528 3.791623 2.307493 1.551434 5.627553 5.122370 4.344701 5.122084 5.918398 5.041670 5.357192 0.965076 0.000000 3.838919 3.447149 4.107330 0.984683 2.989960 3.743325 2.751528 1.765934 5.044943 5.802817 3.147872 4.690821 2.760203 3.258126 0.000000 3.497712 2.898592 3.828178 1.544376 3.075657 3.828997 3.188023 2.264149 4.889933 5.532820 3.772480 4.565351 3.129865 3.576574 0.965622 0.000000 4.435921 4.341989 3.674749 4.630312 4.818432 0.985950 2.745718 3.219869 2.743137 3.145019 3.197751 1.757427 5.188176 6.121563 4.500741 4.446008 0.000000 5.237347 5.234567 4.414711 5.376764 5.538838 1.549046 3.150251 3.817491 3.212083 3.555599 3.412867 2.276911 5.844717 6.799934 5.266220 5.309657 0.965039 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:.9587,-2.1091,.6246;.9584,-1.6293,1.4624;.0242,-2.073,.3103;1.9864,.9485,.1116;1.8946,-1.0796,-.4579;-1.9511,1.178,.0055;-.7537,2.4391,-.2662;.1241,2.1593,.0841;-1.6001,-2.0137,-.3415;-2.1679,-2.635,.1307;-.6227,2.5404,-1.2171;-1.9817,-1.1237,-.1564;2.356,-.3937,-.9954;3.2919,-.626,-.9565;1.6906,1.658,.727;1.5443,1.2075,1.5685;-2.6192,.4769,.1905;-3.3592,.6733,-.3969; 1.4227365 1.2737066 0.7557525 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= 4.39D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874240055532 -458.874240056 1 4.572840377694e+02 -1.639151675146e+03 4.460718262024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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 1.35D+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= 8.80D-01 1.51D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.32D-03 1.33D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.93D-05 6.05D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.85D-08 2.27D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.42D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.66D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.150 0.499 63.926 0.404 -0.051 61.208 61.393 0.457 58.647 0.244 -0.519 57.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1234.600S Fri Sep 30 03:04:10 2022 -19.12386 -19.12286 -19.12284 -19.12281 -19.12271 -19.12264 -1.02372 -1.01694 -1.01659 -1.00330 -1.00283 -0.99613 -0.53434 -0.53222 -0.53082 -0.53002 -0.52924 -0.52679 -0.42899 -0.41777 -0.41407 -0.39279 -0.38942 -0.37734 -0.32682 -0.32521 -0.32483 -0.32160 -0.31950 -0.31831 0.00500 0.04227 0.04933 0.06789 0.08475 0.09305 0.11432 0.12038 0.12241 0.13439 0.14426 0.15459 0.16149 0.16667 0.17360 0.17487 0.18061 0.19433 0.20518 0.21413 0.22230 0.23033 0.23562 0.23636 0.25236 0.26656 0.27610 0.28451 0.28803 0.30409 0.30849 0.32184 0.34756 0.37635 0.40717 0.45678 0.49047 0.49980 0.50995 0.51533 0.52999 0.53556 0.59672 0.60205 0.60936 0.62243 0.62707 0.64487 0.92204 0.94957 0.95311 0.96834 0.98364 0.98809 0.99275 1.00030 1.00125 1.00742 1.02323 1.05063 1.07511 1.07669 1.09241 1.10016 1.11765 1.12567 1.20230 1.23621 1.24159 1.26058 1.26519 1.30231 1.30855 1.31384 1.32824 1.33415 1.35750 1.36567 1.37487 1.41007 1.41938 1.43080 1.46068 1.47526 1.58211 1.59074 1.60193 1.62108 1.63034 1.64084 1.68645 1.71086 1.72735 1.76321 1.78692 1.82289 2.01284 2.02186 2.02696 2.04112 2.04458 2.05938 2.26767 2.28827 2.29979 2.34076 2.36601 2.37192 2.54453 2.57017 2.57560 2.58821 2.61543 2.63080 2.70653 2.72535 2.73119 2.73256 2.76276 2.78463 3.06898 3.08056 3.08588 3.09404 3.09625 3.11318 3.12298 3.13580 3.13758 3.15033 3.16133 3.17498 3.28764 3.30369 3.31120 3.31942 3.32832 3.34472 3.66912 3.69132 3.69656 3.71268 3.71924 3.73899 3.87990 3.89728 3.90413 3.90665 3.91419 3.92254 4.97449 4.98605 4.99590 4.99816 5.00710 5.03145 5.36264 5.39127 5.39157 5.40527 5.40761 5.42209 5.65236 5.65555 5.66039 5.66294 5.68098 5.68286 49.84984 49.87601 49.89621 49.91137 49.91437 49.93327 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 -0.728119 0.307249 0.437967 0.409144 0.416855 0.442026 -0.752631 0.436980 -0.766273 0.322710 0.313461 0.437991 -0.752759 0.324292 -0.711153 0.303778 -0.763048 0.321530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.017097 -0.002190 -0.005571 -0.011613 0.001769 0.000508 0.00000 -2.82935264e-01 -4.83234056e-01 5.21220413e-01 6.61496433e+01 4.98938888e-01 6.39258054e+01 4.04453976e-01 -5.07810868e-02 6.12083762e+01 -4.6637 -0.0011 -0.0008 0.0010 12.1228 15.7864 21.9156 35.9234 38.2310 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 19.2680 35.2549 38.1519 45.3427 55.0510 72.4338 176.8350 200.2432 210.2901 223.7329 239.5190 251.6292 263.6690 265.7919 274.3588 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0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.741620e+06 5.870181 13.516592 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7191 -1.2283 1.3248 1.9445 -28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649 10.5304 -12.7236 2.1932 0.4462 5.8984 -9.2649 -3.6190 -18.9823 14.0058 -24.7325 -22.4686 -16.0596 3.5454 9.4047 -9.5147 12.1852 -579.1457 -862.5553 -117.8731 -41.1588 17.2044 63.1314 -46.5275 29.1573 -19.3544 -264.6742 -167.2403 -133.8621 -26.2130 -19.9867 -8.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8742401 7.105E-10 7.578E-6 0.1448554 0.1607597 -458.7134804 -458.7125362 -458.7735548 6.0469102,-7.1206459,1.0737357,0.8295879,4.3430137,8.9301242 C01 [X(H12O6)] 0.436184 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-0.000008448 0.000020027 0.000005463 0.000006541 0.000008713 -0.000002974 -0.000001919 -0.000003619 0.000000137 0.000001797 -0.000008902 -0.000003565 -0.000001094 0.000008576 0.000008386 0.000010018 -0.000006174 -0.000001866 -0.000003281 -0.000005496 0.000001310 -0.000008728 -0.000008163 -0.000006771 0.000005548 -0.000000964 0.000001683 0.000003761 0.000001555 -0.000008408 -0.000012209 0.000018841 -0.000001974 0.000006337 0.000006578 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; 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 CONF63 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 30 276.9253054823 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) -0.0122252916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965465 0.000000 0.986573 1.548141 0.000000 3.266258 3.086455 3.608145 0.000000 1.762822 2.205857 2.252808 2.108525 0.000000 4.433438 4.297478 3.816204 3.945564 4.483379 0.000000 4.940889 4.740357 4.614789 3.142054 4.408105 1.760129 0.000000 4.382778 4.116971 4.239525 2.221479 3.730834 2.296872 0.985621 0.000000 2.736777 3.154012 1.751239 4.673618 3.619239 3.229647 4.533180 4.535239 0.000000 3.208735 3.543802 2.270124 5.486303 4.389677 3.821188 5.282422 5.314226 0.965071 0.000000 5.245093 5.202466 4.902529 3.332655 4.474099 2.261806 0.965192 1.547854 4.739430 5.566794 0.000000 3.198019 3.394196 2.267790 4.484601 3.888287 2.307561 3.770101 3.907768 0.985948 1.549558 4.049428 0.000000 2.742166 3.085497 3.156274 1.778609 0.986043 4.692907 4.269294 3.558765 4.324687 5.172736 4.187001 4.478069 0.000000 3.184880 3.507528 3.791623 2.307493 1.551434 5.627553 5.122370 4.344701 5.122084 5.918398 5.041670 5.357192 0.965076 0.000000 3.838919 3.447149 4.107330 0.984683 2.989960 3.743325 2.751528 1.765934 5.044943 5.802817 3.147872 4.690821 2.760203 3.258126 0.000000 3.497712 2.898592 3.828178 1.544376 3.075657 3.828997 3.188023 2.264149 4.889933 5.532820 3.772480 4.565351 3.129865 3.576574 0.965622 0.000000 4.435921 4.341989 3.674749 4.630312 4.818432 0.985950 2.745718 3.219869 2.743137 3.145019 3.197751 1.757427 5.188176 6.121563 4.500741 4.446008 0.000000 5.237347 5.234567 4.414711 5.376764 5.538838 1.549046 3.150251 3.817491 3.212083 3.555599 3.412867 2.276911 5.844717 6.799934 5.266220 5.309657 0.965039 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:.9587,-2.1091,.6246;.9584,-1.6293,1.4624;.0242,-2.073,.3103;1.9864,.9485,.1116;1.8946,-1.0796,-.4579;-1.9511,1.178,.0055;-.7537,2.4391,-.2662;.1241,2.1593,.0841;-1.6001,-2.0137,-.3415;-2.1679,-2.635,.1307;-.6227,2.5404,-1.2171;-1.9817,-1.1237,-.1564;2.356,-.3937,-.9954;3.2919,-.626,-.9565;1.6906,1.658,.727;1.5443,1.2075,1.5685;-2.6192,.4769,.1905;-3.3592,.6733,-.3969; 1.4227365 1.2737066 0.7557525 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= 4.39D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874240055525 -458.874240056 1 4.572840384218e+02 -1.639151675346e+03 4.460718257500e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT41S Fri Sep 30 03:04:15 2022 -19.12386 -19.12286 -19.12284 -19.12281 -19.12271 -19.12264 -1.02372 -1.01694 -1.01659 -1.00330 -1.00283 -0.99613 -0.53434 -0.53222 -0.53082 -0.53002 -0.52924 -0.52679 -0.42899 -0.41777 -0.41407 -0.39279 -0.38942 -0.37734 -0.32682 -0.32521 -0.32483 -0.32160 -0.31950 -0.31831 0.00500 0.04227 0.04933 0.06789 0.08475 0.09305 0.11432 0.12038 0.12241 0.13439 0.14426 0.15459 0.16149 0.16667 0.17360 0.17487 0.18061 0.19433 0.20518 0.21413 0.22230 0.23033 0.23562 0.23636 0.25236 0.26656 0.27610 0.28451 0.28803 0.30409 0.30849 0.32184 0.34756 0.37635 0.40717 0.45678 0.49047 0.49980 0.50995 0.51533 0.52999 0.53556 0.59672 0.60205 0.60936 0.62243 0.62707 0.64487 0.92204 0.94957 0.95311 0.96834 0.98364 0.98809 0.99275 1.00030 1.00125 1.00742 1.02323 1.05063 1.07511 1.07669 1.09241 1.10016 1.11765 1.12567 1.20230 1.23621 1.24159 1.26058 1.26519 1.30231 1.30855 1.31384 1.32824 1.33415 1.35750 1.36567 1.37487 1.41007 1.41938 1.43080 1.46068 1.47526 1.58211 1.59074 1.60193 1.62108 1.63034 1.64084 1.68645 1.71086 1.72735 1.76321 1.78692 1.82289 2.01284 2.02186 2.02696 2.04112 2.04458 2.05938 2.26767 2.28827 2.29979 2.34076 2.36601 2.37192 2.54453 2.57017 2.57560 2.58821 2.61543 2.63080 2.70653 2.72535 2.73119 2.73256 2.76276 2.78463 3.06898 3.08056 3.08588 3.09404 3.09625 3.11318 3.12298 3.13580 3.13758 3.15033 3.16133 3.17498 3.28764 3.30369 3.31120 3.31942 3.32832 3.34472 3.66912 3.69132 3.69656 3.71268 3.71924 3.73899 3.87990 3.89728 3.90413 3.90665 3.91419 3.92254 4.97449 4.98605 4.99590 4.99816 5.00710 5.03145 5.36264 5.39127 5.39157 5.40527 5.40761 5.42209 5.65236 5.65555 5.66039 5.66294 5.68098 5.68286 49.84984 49.87601 49.89621 49.91137 49.91437 49.93327 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 -0.728119 0.307249 0.437967 0.409144 0.416855 0.442026 -0.752631 0.436980 -0.766273 0.322710 0.313461 0.437991 -0.752759 0.324292 -0.711153 0.303778 -0.763048 0.321530 -0.00000 -0.7191 -1.2283 1.3248 1.9445 -28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649 10.5304 -12.7236 2.1932 0.4462 5.8984 -9.2649 -3.6190 -18.9823 14.0058 -24.7325 -22.4686 -16.0596 3.5454 9.4047 -9.5147 12.1852 -579.1457 -862.5553 -117.8731 -41.1588 17.2044 63.1314 -46.5275 29.1573 -19.3544 -264.6742 -167.2403 -133.8621 -26.2130 -19.9867 -8.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8742401 RMSD=3.892e-10 Dipole=0.4361839,-0.4993048,-0.3816761 Quadrupole=6.0469103,-7.1206458,1.0737355,0.829588,4.3430139,8.9301242 PG=C01 [X(H12O6)] 0 -0.5626807121 -2.2720354264 -0.4476115057 0 -0.4529102714 -1.9080294946 -1.3350646097 0 0.2796883664 -2.0602581194 0.0202456959 0 -2.0273509398 0.6433443885 -0.6016955014 0 -1.8104468807 -1.260379113 0.2784557513 0 1.7548713205 1.4559265991 0.1741786976 0 0.3862738182 2.5532897485 0.0299931147 0 -0.3648572307 2.1062197827 -0.4253966979 0 1.7233426029 -1.6822642459 0.9366631313 0 2.4432919278 -2.2692315017 0.6749295861 0 0.057846683 2.7548348748 0.9149290628 0 2.0257570135 -0.7770550159 0.6892052351 0 -2.4475909565 -0.5861972812 0.6128309921 0 -3.3227700125 -0.9554989624 0.4423894567 0 -1.701519176 1.3040436872 -1.2550789011 0 -1.3385303567 0.77613137 -1.9775556591 0 2.5248119011 0.8419081613 0.2218177553 0 3.104707342 1.2173267874 0.8956738525 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; 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 CONF63 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 30 276.9253054823 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) -0.0122252916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965465 0.000000 0.986573 1.548141 0.000000 3.266258 3.086455 3.608145 0.000000 1.762822 2.205857 2.252808 2.108525 0.000000 4.433438 4.297478 3.816204 3.945564 4.483379 0.000000 4.940889 4.740357 4.614789 3.142054 4.408105 1.760129 0.000000 4.382778 4.116971 4.239525 2.221479 3.730834 2.296872 0.985621 0.000000 2.736777 3.154012 1.751239 4.673618 3.619239 3.229647 4.533180 4.535239 0.000000 3.208735 3.543802 2.270124 5.486303 4.389677 3.821188 5.282422 5.314226 0.965071 0.000000 5.245093 5.202466 4.902529 3.332655 4.474099 2.261806 0.965192 1.547854 4.739430 5.566794 0.000000 3.198019 3.394196 2.267790 4.484601 3.888287 2.307561 3.770101 3.907768 0.985948 1.549558 4.049428 0.000000 2.742166 3.085497 3.156274 1.778609 0.986043 4.692907 4.269294 3.558765 4.324687 5.172736 4.187001 4.478069 0.000000 3.184880 3.507528 3.791623 2.307493 1.551434 5.627553 5.122370 4.344701 5.122084 5.918398 5.041670 5.357192 0.965076 0.000000 3.838919 3.447149 4.107330 0.984683 2.989960 3.743325 2.751528 1.765934 5.044943 5.802817 3.147872 4.690821 2.760203 3.258126 0.000000 3.497712 2.898592 3.828178 1.544376 3.075657 3.828997 3.188023 2.264149 4.889933 5.532820 3.772480 4.565351 3.129865 3.576574 0.965622 0.000000 4.435921 4.341989 3.674749 4.630312 4.818432 0.985950 2.745718 3.219869 2.743137 3.145019 3.197751 1.757427 5.188176 6.121563 4.500741 4.446008 0.000000 5.237347 5.234567 4.414711 5.376764 5.538838 1.549046 3.150251 3.817491 3.212083 3.555599 3.412867 2.276911 5.844717 6.799934 5.266220 5.309657 0.965039 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:.9587,-2.1091,.6246;.9584,-1.6293,1.4624;.0242,-2.073,.3103;1.9864,.9485,.1116;1.8946,-1.0796,-.4579;-1.9511,1.178,.0055;-.7537,2.4391,-.2662;.1241,2.1593,.0841;-1.6001,-2.0137,-.3415;-2.1679,-2.635,.1307;-.6227,2.5404,-1.2171;-1.9817,-1.1237,-.1564;2.356,-.3937,-.9954;3.2919,-.626,-.9565;1.6906,1.658,.727;1.5443,1.2075,1.5685;-2.6192,.4769,.1905;-3.3592,.6733,-.3969; 1.4227365 1.2737066 0.7557525 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= 4.39D-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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874240055525 -458.874240056 1 4.572840384218e+02 -1.639151675346e+03 4.460718257500e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.8517 157.91 0.0606 0.000 29 31 0.67542 29 32 -0.10076 -458.585695489 2 Singlet-A 7.8566 157.81 0.0245 0.000 27 31 0.10610 30 31 0.66997 3 Singlet-A 7.9478 156.00 0.0408 0.000 27 31 0.14158 28 31 0.66487 4 Singlet-A 7.9870 155.23 0.0940 0.000 26 31 -0.16317 27 31 0.63420 28 31 -0.12440 30 31 -0.11247 5 Singlet-A 8.0453 154.11 0.0548 0.000 25 31 0.18431 26 31 0.61739 27 31 0.17653 6 Singlet-A 8.1133 152.82 0.1621 0.000 25 31 0.64544 26 31 -0.19899 26 32 -0.11504 7 Singlet-A 8.8959 139.37 0.0045 0.000 26 32 0.10692 28 32 0.17196 28 33 0.14166 30 31 -0.14089 30 32 0.58789 8 Singlet-A 8.9724 138.18 0.0248 0.000 25 33 0.11739 26 31 0.13278 26 32 -0.23035 28 31 -0.11190 28 32 0.36093 28 33 0.13225 29 32 -0.27860 30 33 0.34372 9 Singlet-A 9.0040 137.70 0.0254 0.000 28 32 0.32253 28 34 0.11676 29 31 0.12535 29 32 0.50214 29 34 0.12979 30 32 -0.14225 10 Singlet-A 9.0591 136.86 0.0528 0.000 25 31 0.16629 25 32 -0.33322 26 32 0.36224 28 32 0.11541 28 33 -0.26426 29 32 -0.11832 29 33 0.16590 30 33 0.18241 30 35 0.12699 11 Singlet-A 9.1267 135.85 0.0073 0.000 25 32 -0.21849 26 32 -0.27534 27 32 -0.20396 28 32 -0.25788 29 32 0.29380 29 34 -0.12192 30 33 0.32274 12 Singlet-A 9.1752 135.13 0.0105 0.000 27 31 0.10831 27 32 0.58083 28 33 -0.11338 29 33 0.11909 30 32 0.18763 30 33 0.17906 13 Singlet-A 9.2107 134.61 0.0310 0.000 24 31 -0.10256 25 32 0.44340 26 32 0.24996 27 32 -0.12824 28 32 -0.20453 29 33 0.18792 30 33 0.29393 14 Singlet-A 9.2317 134.30 0.0076 0.000 25 32 0.15223 26 32 -0.26007 27 32 -0.14891 28 32 0.18569 28 33 -0.33688 29 33 0.37075 30 32 0.11781 30 33 -0.22834 15 Singlet-A 9.2583 133.92 0.0309 0.000 24 31 0.15741 25 32 -0.14625 26 33 -0.10571 27 33 -0.20157 28 33 0.34674 29 33 0.47644 16 Singlet-A 9.3509 132.59 0.0060 0.000 24 31 0.10147 25 33 -0.34039 26 33 0.54591 27 33 -0.10942 28 32 0.13315 17 Singlet-A 9.3781 132.21 0.0364 0.000 25 32 -0.10860 25 33 -0.35190 26 33 -0.14700 27 33 0.52320 18 Singlet-A 9.4110 131.74 0.0090 0.000 24 31 -0.26487 25 33 0.30898 26 33 0.31121 27 33 0.29335 28 33 0.30592 29 33 0.10821 19 Singlet-A 9.4844 130.72 0.0148 0.000 24 31 0.33666 25 33 0.14909 27 32 -0.14119 27 33 0.14800 28 34 0.15942 29 32 -0.11331 29 34 0.46136 30 34 -0.14200 20 Singlet-A 9.5565 129.74 0.0066 0.000 24 31 0.46337 25 32 0.17321 25 33 0.23339 26 32 0.12642 27 33 0.12011 29 34 -0.35434 PT1092.300S Fri Sep 30 03:06:33 2022 -19.12386 -19.12286 -19.12284 -19.12281 -19.12271 -19.12264 -1.02372 -1.01694 -1.01659 -1.00330 -1.00283 -0.99613 -0.53434 -0.53222 -0.53082 -0.53002 -0.52924 -0.52679 -0.42899 -0.41777 -0.41407 -0.39279 -0.38942 -0.37734 -0.32682 -0.32521 -0.32483 -0.32160 -0.31950 -0.31831 0.00500 0.04227 0.04933 0.06789 0.08475 0.09305 0.11432 0.12038 0.12241 0.13439 0.14426 0.15459 0.16149 0.16667 0.17360 0.17487 0.18061 0.19433 0.20518 0.21413 0.22230 0.23033 0.23562 0.23636 0.25236 0.26656 0.27610 0.28451 0.28803 0.30409 0.30849 0.32184 0.34756 0.37635 0.40717 0.45678 0.49047 0.49980 0.50995 0.51533 0.52999 0.53556 0.59672 0.60205 0.60936 0.62243 0.62707 0.64487 0.92204 0.94957 0.95311 0.96834 0.98364 0.98809 0.99275 1.00030 1.00125 1.00742 1.02323 1.05063 1.07511 1.07669 1.09241 1.10016 1.11765 1.12567 1.20230 1.23621 1.24159 1.26058 1.26519 1.30231 1.30855 1.31384 1.32824 1.33415 1.35750 1.36567 1.37487 1.41007 1.41938 1.43080 1.46068 1.47526 1.58211 1.59074 1.60193 1.62108 1.63034 1.64084 1.68645 1.71086 1.72735 1.76321 1.78692 1.82289 2.01284 2.02186 2.02696 2.04112 2.04458 2.05938 2.26767 2.28827 2.29979 2.34076 2.36601 2.37192 2.54453 2.57017 2.57560 2.58821 2.61543 2.63080 2.70653 2.72535 2.73119 2.73256 2.76276 2.78463 3.06898 3.08056 3.08588 3.09404 3.09625 3.11318 3.12298 3.13580 3.13758 3.15033 3.16133 3.17498 3.28764 3.30369 3.31120 3.31942 3.32832 3.34472 3.66912 3.69132 3.69656 3.71268 3.71924 3.73899 3.87990 3.89728 3.90413 3.90665 3.91419 3.92254 4.97449 4.98605 4.99590 4.99816 5.00710 5.03145 5.36264 5.39127 5.39157 5.40527 5.40761 5.42209 5.65236 5.65555 5.66039 5.66294 5.68098 5.68286 49.84984 49.87601 49.89621 49.91137 49.91437 49.93327 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 -0.728119 0.307249 0.437967 0.409144 0.416855 0.442026 -0.752631 0.436980 -0.766273 0.322710 0.313461 0.437991 -0.752759 0.324292 -0.711153 0.303778 -0.763048 0.321530 -0.00000 -0.7191 -1.2283 1.3248 1.9445 -28.9543 -52.2083 -37.2915 0.4462 5.8984 -9.2649 10.5304 -12.7236 2.1932 0.4462 5.8984 -9.2649 -3.6190 -18.9823 14.0058 -24.7325 -22.4686 -16.0596 3.5454 9.4047 -9.5147 12.1852 -579.1457 -862.5553 -117.8731 -41.1588 17.2044 63.1314 -46.5275 29.1573 -19.3544 -264.6742 -167.2403 -133.8621 -26.2130 -19.9867 -8.5191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8742401 RMSD=3.892e-10 PG=C01 [X(H12O6)] 0 -0.5626807121 -2.2720354264 -0.4476115057 0 -0.4529102714 -1.9080294946 -1.3350646097 0 0.2796883664 -2.0602581194 0.0202456959 0 -2.0273509398 0.6433443885 -0.6016955014 0 -1.8104468807 -1.260379113 0.2784557513 0 1.7548713205 1.4559265991 0.1741786976 0 0.3862738182 2.5532897485 0.0299931147 0 -0.3648572307 2.1062197827 -0.4253966979 0 1.7233426029 -1.6822642459 0.9366631313 0 2.4432919278 -2.2692315017 0.6749295861 0 0.057846683 2.7548348748 0.9149290628 0 2.0257570135 -0.7770550159 0.6892052351 0 -2.4475909565 -0.5861972812 0.6128309921 0 -3.3227700125 -0.9554989624 0.4423894567 0 -1.701519176 1.3040436872 -1.2550789011 0 -1.3385303567 0.77613137 -1.9775556591 0 2.5248119011 0.8419081613 0.2218177553 0 3.104707342 1.2173267874 0.8956738525 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:-.5627,-2.272,-.4476;-.4529,-1.908,-1.3351;.2797,-2.0603,.0202;-2.0274,.6433,-.6017;-1.8104,-1.2604,.2785;1.7549,1.4559,.1742;.3863,2.5533,.03;-.3649,2.1062,-.4254;1.7233,-1.6823,.9367;2.4433,-2.2692,.6749;.0578,2.7548,.9149;2.0258,-.7771,.6892;-2.4476,-.5862,.6128;-3.3228,-.9555,.4424;-1.7015,1.304,-1.2551;-1.3385,.7761,-1.9776;2.5248,.8419,.2218;3.1047,1.2173,.8957; 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 CONF63 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 30 276.9253054823 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) -0.0122252916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965465 0.000000 0.986573 1.548141 0.000000 3.266258 3.086455 3.608145 0.000000 1.762822 2.205857 2.252808 2.108525 0.000000 4.433438 4.297478 3.816204 3.945564 4.483379 0.000000 4.940889 4.740357 4.614789 3.142054 4.408105 1.760129 0.000000 4.382778 4.116971 4.239525 2.221479 3.730834 2.296872 0.985621 0.000000 2.736777 3.154012 1.751239 4.673618 3.619239 3.229647 4.533180 4.535239 0.000000 3.208735 3.543802 2.270124 5.486303 4.389677 3.821188 5.282422 5.314226 0.965071 0.000000 5.245093 5.202466 4.902529 3.332655 4.474099 2.261806 0.965192 1.547854 4.739430 5.566794 0.000000 3.198019 3.394196 2.267790 4.484601 3.888287 2.307561 3.770101 3.907768 0.985948 1.549558 4.049428 0.000000 2.742166 3.085497 3.156274 1.778609 0.986043 4.692907 4.269294 3.558765 4.324687 5.172736 4.187001 4.478069 0.000000 3.184880 3.507528 3.791623 2.307493 1.551434 5.627553 5.122370 4.344701 5.122084 5.918398 5.041670 5.357192 0.965076 0.000000 3.838919 3.447149 4.107330 0.984683 2.989960 3.743325 2.751528 1.765934 5.044943 5.802817 3.147872 4.690821 2.760203 3.258126 0.000000 3.497712 2.898592 3.828178 1.544376 3.075657 3.828997 3.188023 2.264149 4.889933 5.532820 3.772480 4.565351 3.129865 3.576574 0.965622 0.000000 4.435921 4.341989 3.674749 4.630312 4.818432 0.985950 2.745718 3.219869 2.743137 3.145019 3.197751 1.757427 5.188176 6.121563 4.500741 4.446008 0.000000 5.237347 5.234567 4.414711 5.376764 5.538838 1.549046 3.150251 3.817491 3.212083 3.555599 3.412867 2.276911 5.844717 6.799934 5.266220 5.309657 0.965039 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:.9587,-2.1091,.6246;.9584,-1.6293,1.4624;.0242,-2.073,.3103;1.9864,.9485,.1116;1.8946,-1.0796,-.4579;-1.9511,1.178,.0055;-.7537,2.4391,-.2662;.1241,2.1593,.0841;-1.6001,-2.0137,-.3415;-2.1679,-2.635,.1307;-.6227,2.5404,-1.2171;-1.9817,-1.1237,-.1564;2.356,-.3937,-.9954;3.2919,-.626,-.9565;1.6906,1.658,.727;1.5443,1.2075,1.5685;-2.6192,.4769,.1905;-3.3592,.6733,-.3969; 1.4227365 1.2737066 0.7557525 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= 2.80D-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= 371 371 371 371 371 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.878972304488 -458.890658367344 -0.011686062855 -458.890713238280 -0.000054870936 -458.890724494167 -0.000011255887 -458.890730797535 -0.000006303368 -458.890730841394 -0.000000043859 -458.890730841434 -0.000000000040 -458.890730841584 -0.000000000150 -458.890730842 8 4.572445835930e+02 -1.639247636551e+03 4.461907509976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT366S Fri Sep 30 03:07:19 2022 -19.12361 -19.12264 -19.12263 -19.12258 -19.12253 -19.12238 -1.02269 -1.01590 -1.01555 -1.00220 -1.00174 -0.99500 -0.53312 -0.53112 -0.52974 -0.52888 -0.52818 -0.52560 -0.42908 -0.41789 -0.41421 -0.39309 -0.38970 -0.37772 -0.32706 -0.32554 -0.32504 -0.32182 -0.31970 -0.31861 0.00421 0.04082 0.04797 0.06605 0.08296 0.09154 0.11297 0.11891 0.12150 0.13331 0.14368 0.15310 0.15998 0.16495 0.17206 0.17289 0.17848 0.19258 0.20298 0.21073 0.21982 0.22775 0.23390 0.23457 0.24842 0.26365 0.27304 0.27961 0.28374 0.29917 0.30461 0.30936 0.33813 0.36497 0.39095 0.43225 0.47551 0.47886 0.48719 0.49295 0.50571 0.51099 0.53665 0.55508 0.55932 0.57479 0.58878 0.59612 0.60017 0.60781 0.62786 0.63877 0.66538 0.67386 0.69573 0.70086 0.71963 0.73888 0.74852 0.77911 0.78533 0.80255 0.81004 0.81508 0.82766 0.83636 0.85448 0.86344 0.86624 0.88444 0.90083 0.91527 0.92131 0.92903 0.93996 0.95471 0.98673 0.98867 0.99403 1.00591 1.01669 1.02691 1.03354 1.04100 1.05781 1.07389 1.07856 1.09187 1.09737 1.10685 1.12151 1.12996 1.13794 1.15017 1.15860 1.16529 1.18413 1.20260 1.20949 1.21916 1.24026 1.26248 1.28617 1.30490 1.31440 1.33784 1.34709 1.38219 1.40656 1.42114 1.43552 1.46843 1.49253 1.51292 1.51924 1.53694 1.56207 1.56853 1.57779 1.58937 1.60629 1.63015 1.66055 1.68469 1.70001 1.73396 1.79330 1.83562 1.86988 1.88838 1.93122 1.98495 2.18447 2.19099 2.20973 2.23764 2.26136 2.28832 2.65487 2.68251 2.69366 2.70626 2.73707 2.76083 2.76481 2.79198 2.81669 2.84366 2.84799 2.86011 3.07040 3.09080 3.11180 3.12116 3.13729 3.15647 3.17165 3.19449 3.21476 3.22364 3.25386 3.27834 3.29153 3.30315 3.32741 3.33207 3.35547 3.38176 3.40672 3.41851 3.42714 3.43336 3.45682 3.47586 3.50424 3.52273 3.54862 3.57062 3.59312 3.61695 3.78055 3.79878 3.80570 3.82385 3.84373 3.87405 3.99595 4.00980 4.01427 4.02073 4.02322 4.05676 4.11781 4.14783 4.15181 4.18986 4.21916 4.25921 4.27924 4.28733 4.31843 4.32136 4.32520 4.35895 4.62906 4.63312 4.63931 4.65087 4.66232 4.66554 4.82563 4.82791 4.84187 4.85115 4.86167 4.88536 5.02452 5.04148 5.05134 5.06605 5.07359 5.09198 5.13545 5.14080 5.14446 5.15185 5.16197 5.17231 5.26532 5.27087 5.27286 5.28057 5.28613 5.29248 5.34480 5.35467 5.37431 5.38264 5.40148 5.42208 5.42317 5.43286 5.44694 5.45903 5.46570 5.47135 5.57354 5.57674 5.57945 5.58198 5.58752 5.59780 5.63864 5.64975 5.67018 5.68219 5.69076 5.70574 5.76944 5.78342 5.79437 5.86907 5.88937 5.95051 6.89628 6.94016 6.94862 6.97837 6.98744 6.99181 6.99619 7.00048 7.01923 7.05485 7.06356 7.09606 14.36210 14.37538 14.38325 14.38804 14.39132 14.39530 14.39634 14.39810 14.40027 14.40791 14.40935 14.41487 14.43097 14.43293 14.43722 14.44955 14.45675 14.46967 14.65132 14.65782 14.66610 14.67094 14.67555 14.68004 15.05862 15.06228 15.06337 15.06692 15.06957 15.07216 50.00213 50.00440 50.00666 50.01245 50.01461 50.04651 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 -0.780418 0.291953 0.507257 0.474844 0.494840 0.506532 -0.804749 0.507185 -0.814988 0.304703 0.296559 0.501858 -0.800388 0.294173 -0.758752 0.286013 -0.807053 0.300431 -0.00000 -0.6863 -1.1463 1.2528 1.8315 -29.0033 -51.1932 -36.9955 0.4481 5.5751 -8.8444 10.0607 -12.1292 2.0685 0.4481 5.5751 -8.8444 -3.5667 -18.4613 13.4656 -23.7848 -21.5686 -15.6873 3.5803 9.3700 -9.1531 11.7235 -581.4254 -850.2674 -116.5221 -39.9069 15.0720 61.2886 -43.9293 28.1951 -18.7112 -262.0698 -165.8843 -133.3558 -25.8988 -18.7092 -8.1086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF63 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8907308 RMSD=9.063e-09 Dipole=0.4141509,-0.4659426,-0.3613862 Quadrupole=5.7974654,-6.7917368,0.9942714,0.7724524,4.1160389,8.511411 PG=C01 [X(H12O6)] 0 -0.5626807121 -2.2720354264 -0.4476115057 0 -0.4529102714 -1.9080294946 -1.3350646097 0 0.2796883664 -2.0602581194 0.0202456959 0 -2.0273509398 0.6433443885 -0.6016955014 0 -1.8104468807 -1.260379113 0.2784557513 0 1.7548713205 1.4559265991 0.1741786976 0 0.3862738182 2.5532897485 0.0299931147 0 -0.3648572307 2.1062197827 -0.4253966979 0 1.7233426029 -1.6822642459 0.9366631313 0 2.4432919278 -2.2692315017 0.6749295861 0 0.057846683 2.7548348748 0.9149290628 0 2.0257570135 -0.7770550159 0.6892052351 0 -2.4475909565 -0.5861972812 0.6128309921 0 -3.3227700125 -0.9554989624 0.4423894567 0 -1.701519176 1.3040436872 -1.2550789011 0 -1.3385303567 0.77613137 -1.9775556591 0 2.5248119011 0.8419081613 0.2218177553 0 3.104707342 1.2173267874 0.8956738525