Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF15 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:-1.2429,-.2299,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8765,-1.5012;.1063,-1.843,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6878,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212881/Gau-19952.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212881/" 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 CONF15 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 3 4 5 6 6 7 7 8 9 9 9 10 12 13 15 17 2 3 4 7 15 13 7 17 8 11 13 10 12 14 17 15 14 16 18 0.9624 0.9788 1.7484 1.7743 0.9831 0.9627 1.8233 0.9762 0.9878 0.9621 1.7145 0.9763 0.9812 1.7523 1.8624 1.7747 0.9859 0.9621 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|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 3 3 3 6 6 8 10 10 12 5 5 8 4 4 12 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 4 6 8 11 8 11 11 12 14 14 8 14 14 12 16 16 10 18 18 104.6777 104.9687 102.2177 90.5511 107.7203 124.2665 100.1932 124.4291 106.5555 103.908 97.4468 94.1651 104.0972 104.1664 95.6804 102.3081 104.7626 106.7646 93.3459 103.9308 100.0996 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 1 7 7 9 9 9 1 1 7 7 9 9 9 3 4 6 8 10 12 14 3 4 6 8 10 12 14 7 15 17 13 17 15 13 7 15 17 13 17 15 13 9 5 4 4 1 5 1 9 5 4 4 1 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.1447 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 177.2301 168.479 172.7353 172.0428 174.0878 170.0244 178.6847 180.8803 185.7605 172.6207 174.085 175.9617 182.0394 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 2 4 4 4 2 2 3 3 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 10 10 14 14 12 12 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 6 8 11 6 8 11 12 16 12 16 5 14 5 14 5 14 10 18 10 18 10 18 5 8 5 8 4 16 4 16 6 18 6 18 -178.9584 80.8615 -45.3868 72.364 -27.8161 -154.0645 -139.474 109.2557 -30.7447 -142.015 -38.419 66.7686 -130.1877 -25.0 99.3265 -155.4858 -81.4084 18.0194 26.2249 125.6527 144.3984 -116.1739 131.7538 27.329 27.5991 -76.8256 -28.0262 81.6673 69.6244 179.3178 71.8362 -32.3334 -22.8281 -126.9977 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 312 210 298.5637713296 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= 3.16D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00203 0.00252 0.00321 0.00388 0.00489 0.00612 0.00856 0.01099 0.01225 0.01441 0.01611 0.01779 0.01926 0.03680 0.04114 0.04418 0.04679 0.04892 0.05254 0.05475 0.05690 0.05783 0.05935 0.06160 0.06455 0.06756 0.06879 0.07426 0.07538 0.07984 0.08241 0.08839 0.09423 0.10880 0.11805 0.46305 0.47656 0.48827 0.49498 0.49726 0.51169 0.52726 0.54958 0.54989 0.55020 0.55609 0.57618 -1.59969579e-07 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 1.82365 1.85590 3.35519 3.36836 1.86067 1.82385 3.43667 1.85246 1.86453 1.82343 3.33549 1.85080 1.85573 3.35553 3.51285 3.41269 1.86558 1.82359 1.82387 1.83669 1.93177 1.86190 1.60232 1.90309 2.14537 1.76531 2.14225 1.86260 1.81526 1.70232 1.75570 1.93013 1.83790 1.66834 1.76599 1.83578 1.91154 1.64022 1.83276 1.89067 3.01610 3.07978 3.01119 2.97868 3.01180 3.07192 3.02829 3.09122 3.18133 3.32092 2.97038 3.01509 3.05762 3.27212 -3.08110 1.42959 -0.79224 1.14856 -0.62393 -2.84576 -2.33903 1.96274 -0.35811 -2.33952 -0.81507 1.05085 -2.43589 -0.56997 1.60009 -2.81717 -1.33908 0.54528 0.56981 2.45417 2.61118 -1.78765 2.51226 0.56340 0.67810 -1.27076 -0.66364 1.25961 1.07133 2.99458 1.24064 -0.61098 -0.52562 -2.37725 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -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 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00059 -0.00003 0.00003 -0.00003 -0.00066 0.00003 0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00033 -0.00067 -0.00035 -0.00007 -0.00003 -0.00002 -0.00003 -0.00025 -0.00047 0.00035 -0.00007 -0.00010 0.00000 -0.00012 -0.00003 0.00009 0.00014 -0.00080 -0.00013 0.00011 -0.00014 0.00001 0.00008 0.00009 0.00005 0.00011 -0.00025 0.00009 0.00008 -0.00014 -0.00006 0.00004 0.00022 -0.00023 0.00014 -0.00017 -0.00013 0.00020 -0.00004 0.00035 -0.00011 -0.00046 -0.00059 -0.00032 0.00012 -0.00001 0.00026 0.00015 -0.00003 -0.00028 -0.00045 0.00063 0.00067 0.00024 0.00028 0.00031 0.00035 0.00009 -0.00015 0.00006 -0.00018 -0.00000 -0.00024 -0.00056 -0.00033 -0.00058 -0.00034 0.00061 0.00077 0.00064 0.00081 -0.00066 -0.00077 0.00013 0.00002 0.00001 0.00002 0.00043 -0.00016 -0.00000 0.00003 -0.00066 0.00006 -0.00009 0.00000 0.00081 0.00004 0.00001 0.00062 -0.00003 0.00037 -0.00001 0.00003 0.00003 0.00000 0.00018 0.00021 -0.00000 0.00011 -0.00018 0.00034 -0.00023 0.00006 -0.00014 0.00020 -0.00020 0.00042 -0.00012 0.00001 0.00012 -0.00006 0.00055 0.00001 -0.00012 0.00023 -0.00042 0.00003 0.00002 -0.00023 -0.00007 -0.00005 0.00021 -0.00016 -0.00000 -0.00036 -0.00028 0.00001 -0.00034 0.00035 0.00018 -0.00014 -0.00029 -0.00012 -0.00044 -0.00059 -0.00027 -0.00090 -0.00006 -0.00069 0.00019 0.00009 0.00016 0.00006 0.00025 0.00015 -0.00040 -0.00011 -0.00027 0.00003 0.00009 0.00039 0.00011 -0.00036 0.00023 -0.00024 -0.00004 0.00008 0.00005 0.00016 0.00045 0.00056 0.00063 0.00074 0.00000 0.00001 -0.00015 -0.00020 0.00003 -0.00000 -0.00132 0.00009 -0.00008 0.00001 0.00077 0.00004 0.00000 0.00096 -0.00070 0.00002 -0.00008 -0.00000 0.00000 -0.00003 -0.00008 -0.00026 0.00034 0.00004 -0.00028 0.00034 -0.00035 0.00003 -0.00005 0.00034 -0.00100 0.00029 -0.00000 -0.00013 0.00013 0.00002 0.00063 0.00006 -0.00001 -0.00002 -0.00033 0.00010 -0.00012 -0.00029 -0.00003 0.00017 -0.00001 -0.00002 -0.00017 -0.00049 -0.00008 -0.00003 0.00001 0.00023 -0.00028 -0.00072 -0.00061 0.00000 -0.00045 -0.00033 -0.00012 -0.00093 -0.00034 -0.00115 0.00083 0.00076 0.00041 0.00034 0.00056 0.00050 -0.00032 -0.00026 -0.00020 -0.00015 0.00009 0.00015 -0.00046 -0.00069 -0.00035 -0.00058 0.00056 0.00085 0.00069 0.00098 -0.00021 -0.00021 0.00076 0.00076 1.82365 1.85591 3.35504 3.36816 1.86070 1.82385 3.43535 1.85255 1.86445 1.82344 3.33626 1.85084 1.85573 3.35648 3.51215 3.41272 1.86550 1.82359 1.82387 1.83666 1.93169 1.86163 1.60267 1.90314 2.14509 1.76565 2.14190 1.86263 1.81521 1.70265 1.75469 1.93042 1.83790 1.66821 1.76612 1.83581 1.91218 1.64028 1.83275 1.89065 3.01577 3.07989 3.01107 2.97839 3.01177 3.07210 3.02828 3.09120 3.18115 3.32043 2.97030 3.01507 3.05763 3.27235 -3.08138 1.42887 -0.79285 1.14856 -0.62437 -2.84609 -2.33915 1.96181 -0.35845 -2.34067 -0.81424 1.05161 -2.43549 -0.56963 1.60065 -2.81668 -1.33940 0.54502 0.56961 2.45402 2.61127 -1.78750 2.51180 0.56271 0.67775 -1.27134 -0.66308 1.26046 1.07202 2.99556 1.24043 -0.61119 -0.52486 -2.37649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000010 0.001457 0.000527 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.945580e-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 3 4 5 6 6 7 7 8 9 9 9 10 12 13 15 17 2 3 4 7 15 13 7 17 8 11 13 10 12 14 17 15 14 16 18 0.965 0.9821 1.7755 1.7825 0.9846 0.9651 1.8186 0.9803 0.9867 0.9649 1.7651 0.9794 0.982 1.7757 1.8589 1.8059 0.9872 0.965 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 8 10 10 12 5 5 8 4 4 12 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 4 6 8 11 8 11 11 12 14 14 8 14 14 12 16 16 10 18 18 105.2348 110.682 106.6789 91.8062 109.0391 122.9207 101.1446 122.7416 106.7191 104.0068 97.5355 100.594 110.5886 105.3039 95.5889 101.1837 105.1826 109.5234 93.9777 105.0094 108.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 7 9 9 9 1 1 7 7 9 9 3 4 6 8 10 12 14 3 4 6 8 10 12 7 15 17 13 17 15 13 7 15 17 13 17 15 9 5 4 4 1 5 1 9 5 4 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.4586 172.5284 170.6658 172.5635 176.0082 173.5082 177.114 182.2766 190.2747 170.1901 172.7521 175.1887 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 2 4 4 4 2 2 3 3 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 10 10 14 14 12 12 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 6 8 11 6 8 11 12 16 12 16 5 14 5 14 5 14 10 18 10 18 10 18 5 8 5 8 4 16 4 16 6 18 6 -176.5343 81.9097 -45.3921 65.8077 -35.7484 -163.0502 -134.0166 112.4568 -20.5181 -134.0446 -46.7001 60.2092 -139.5664 -32.6572 91.6785 -161.4122 -76.7237 31.242 32.6477 140.6134 149.6095 -102.4248 143.9418 32.2805 38.8521 -72.8091 -38.0238 72.1705 61.3826 171.5769 71.0836 -35.0067 -30.116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149307178 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:-1.2429,-.23,1.9996;-2.0278,.2666,2.2518;-1.4213,-.5279,1.0845;-.0018,.9781,1.76;-.8917,1.8766,-1.5012;.1063,-1.8429,-.4878;-1.5101,-1.0099,-.6208;-1.2587,-.2269,-1.1681;1.8129,.6074,-.7055;1.6526,-.3494,-.5958;-2.2882,-1.3954,-1.035;1.4846,.9991,.1321;-.5499,1.1104,-1.9734;.3537,.9808,-1.6011;.6879,1.6542,1.5762;1.3142,1.5689,2.3015;1.0409,-2.0919,-.3553;1.1265,-2.1704,.5999; 0.000000 0.962408 0.000000 0.978802 1.536768 0.000000 1.748443 2.202849 2.177029 0.000000 4.100748 4.238785 3.570388 3.497780 0.000000 3.257135 4.063207 2.556354 3.608633 3.982190 0.000000 2.747047 3.185810 1.774325 3.448983 3.080486 1.823315 0.000000 3.167695 3.539828 2.278376 3.406679 2.161089 2.222110 0.987830 0.000000 4.166081 4.859218 3.866921 3.083659 3.091688 2.994006 3.696663 3.216350 0.000000 3.890258 4.693961 3.507762 3.169994 3.499744 2.152558 3.231094 2.969615 0.976315 0.000000 3.414598 3.692276 2.448681 4.321227 3.587970 2.496716 0.962064 1.563001 4.575915 4.100915 0.000000 3.526650 4.167285 3.418092 2.204501 3.014049 3.218881 3.683965 3.274082 0.981192 1.541571 4.618461 0.000000 4.249887 4.555030 3.576904 3.775742 0.962681 3.370506 2.692122 1.714504 2.728261 2.979962 3.190888 2.930011 0.000000 4.120628 4.585374 3.555149 3.379775 1.537297 3.045392 2.897910 2.060607 1.752325 2.113598 3.598176 2.069575 0.985884 0.000000 2.730768 3.123518 3.074451 0.983133 3.466262 4.102234 4.093389 3.854751 2.750928 3.108488 4.997568 1.774664 3.798387 3.264984 0.000000 3.141014 3.587108 3.655317 1.540879 4.406993 4.569469 4.813279 4.677976 3.196142 3.491242 5.735616 2.249474 4.686205 4.061850 0.962132 0.000000 3.771942 4.666442 3.252888 3.871181 4.560313 0.976171 2.783641 3.070333 2.829288 1.862361 3.468426 3.160470 3.924770 3.386116 4.229466 4.531521 0.000000 3.367284 4.314788 3.069879 3.540065 4.986547 1.526730 3.128659 3.548544 3.145084 2.241114 3.864404 3.223815 4.494016 3.920679 3.971594 4.112624 0.962161 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:1.7713,1.5433,-.096;2.2371,1.8394,-.8845;.8227,1.6332,-.3199;1.9829,-.1921,-.0716;-.597,-.9773,-2.2992;-1.2128,1.0108,1.0958;-.9265,1.5794,-.6127;-1.1228,.7481,-1.1088;-.5019,-1.8649,.6608;-.7796,-1.0955,1.1938;-1.4254,2.2801,-1.0436;.4363,-1.6758,.4447;-1.3525,-.8376,-1.7192;-1.1048,-1.3002,-.8846;2.0562,-1.1725,-.0771;2.6568,-1.3775,.646;-1.2338,.5435,1.9527;-.396,.7768,2.3644; 1.5165688 1.4309702 1.2413023 -19.12916 -19.12519 -19.12391 -19.12355 -19.12146 -19.11088 -1.03000 -1.01862 -1.01369 -1.01321 -1.00204 -0.99204 -0.54654 -0.53433 -0.53031 -0.52800 -0.52728 -0.52130 -0.43099 -0.42173 -0.40760 -0.40104 -0.39288 -0.37838 -0.32938 -0.32580 -0.32500 -0.32198 -0.32009 -0.31313 0.00822 0.05408 0.05438 0.05993 0.08677 0.10345 0.11641 0.11947 0.12619 0.14828 0.15251 0.15711 0.16657 0.17433 0.17568 0.18550 0.19215 0.20515 0.21684 0.22553 0.23662 0.24062 0.25306 0.25569 0.26273 0.26664 0.27537 0.28089 0.29044 0.29431 0.34158 0.35120 0.37755 0.42159 0.44174 0.47143 0.50721 0.51969 0.52485 0.53890 0.54709 0.56529 0.58280 0.58979 0.62098 0.63212 0.65218 0.65883 0.90935 0.91471 0.94936 0.95718 0.99457 1.00849 1.01376 1.02271 1.03002 1.04602 1.05872 1.06172 1.06791 1.08059 1.08375 1.09289 1.12029 1.12667 1.21829 1.24333 1.27189 1.28187 1.28715 1.30115 1.31270 1.32110 1.35048 1.35993 1.38419 1.39970 1.41127 1.42339 1.44583 1.47866 1.50344 1.54045 1.56399 1.58615 1.60782 1.62378 1.63760 1.68654 1.70950 1.71243 1.75761 1.77370 1.79572 1.81167 2.01828 2.02334 2.04162 2.04685 2.07075 2.23755 2.29099 2.32497 2.32680 2.36117 2.41087 2.45910 2.54982 2.60631 2.61432 2.64112 2.64894 2.70367 2.71508 2.73455 2.75603 2.76277 2.80559 2.83259 3.06996 3.07634 3.08716 3.09191 3.11249 3.12513 3.13164 3.14207 3.15535 3.18171 3.18560 3.21283 3.29329 3.31813 3.32423 3.33733 3.35019 3.36968 3.67966 3.69300 3.69991 3.73212 3.74578 3.77682 3.90096 3.91092 3.91733 3.92476 3.93898 3.94732 4.99714 5.00216 5.01013 5.02450 5.03265 5.05968 5.35518 5.38548 5.41149 5.42465 5.45568 5.47630 5.64228 5.66247 5.67268 5.68237 5.69751 5.75627 49.87643 49.88673 49.89936 49.91749 49.93346 49.97673 1-A. 3.9938 5.0838 -2.6119 6.9726 -43.5575 -43.9545 -38.1627 -6.1903 4.2222 -5.7648 -1.6659 -2.0629 3.7288 -6.1903 4.2222 -5.7648 29.3341 37.3699 -12.0747 1.1048 10.5204 -1.2737 23.8957 8.8078 -17.5425 -4.6129 -491.8007 -496.3924 -331.9147 -21.4451 16.6329 -44.0322 -21.2020 19.9079 -0.1993 -151.7957 -176.7461 -130.1432 -61.7514 9.7761 -5.3079 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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; 0.000000 0.965033 0.000000 0.982102 1.547227 0.000000 1.775493 2.300859 2.262260 0.000000 4.366910 4.547074 3.796170 3.992601 0.000000 3.290005 4.103022 2.586281 3.676814 4.110345 0.000000 2.758827 3.214591 1.782459 3.591897 3.226932 1.818609 0.000000 3.206216 3.600267 2.301759 3.629260 2.290209 2.230359 0.986667 0.000000 4.135693 4.859237 3.836368 3.096968 3.202644 3.000012 3.695107 3.257209 0.000000 3.899765 4.726965 3.511579 3.203432 3.618692 2.160868 3.235204 3.007461 0.979401 0.000000 3.411216 3.704143 2.444936 4.468170 3.728209 2.477214 0.964919 1.565999 4.593194 4.112681 0.000000 3.515239 4.201151 3.421794 2.218242 3.308553 3.241201 3.737633 3.397653 0.982012 1.545687 4.688234 0.000000 4.331315 4.680366 3.637625 4.054049 0.965139 3.377463 2.734183 1.765065 2.753551 2.989126 3.258764 3.087045 0.000000 4.123232 4.618695 3.550393 3.535804 1.552116 3.072458 2.919309 2.104630 1.775667 2.137370 3.649111 2.181399 0.987222 0.000000 2.758408 3.237589 3.161056 0.984624 4.054333 4.160022 4.260485 4.126694 2.784257 3.135041 5.180737 1.805920 4.160568 3.496764 0.000000 3.176374 3.714026 3.719407 1.548676 4.984165 4.561351 4.921153 4.900652 3.255609 3.504874 5.847301 2.314600 5.021794 4.286784 0.965000 0.000000 3.877978 4.772992 3.337984 3.959964 4.660651 0.980281 2.783814 3.068730 2.827981 1.858920 3.444018 3.179693 3.887565 3.383284 4.279892 4.525993 0.000000 3.656820 4.598654 3.317480 3.798817 5.302776 1.543538 3.221766 3.675412 3.277030 2.348491 3.891839 3.398342 4.622543 4.068753 4.173064 4.240642 0.965150 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:1.641,1.6899,-.2178;1.9841,2.1374,-1.0009;.6638,1.7164,-.3127;2.1069,-.0233,-.2199;-1.0892,-.8828,-2.4531;-1.1399,.7983,1.2974;-1.1118,1.5655,-.3512;-1.3574,.7994,-.9224;-.2367,-1.934,.4495;-.5331,-1.2664,1.1019;-1.6948,2.2938,-.5979;.6812,-1.6618,.2311;-1.6098,-.7908,-1.6457;-1.111,-1.2905,-.9557;2.2948,-.9899,-.2228;2.9172,-1.1284,.5016;-1.1097,.2066,2.0784;-.3695,.5286,2.6074; 1.5218340 1.3490162 1.1762471 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= 3.21D-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 1.57127057e+00 2.00010745e+00 -1.02759711e+00 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 0.001902492 -0.000299068 0.001704632 -0.002561806 0.001184007 0.001492595 -0.000593685 -0.001584919 -0.003210781 -0.001761432 -0.001366470 0.000563429 -0.001631793 0.002867357 0.000520669 -0.003495301 0.000928324 -0.000531182 0.001592053 -0.000968682 0.001630236 -0.000014182 0.000660851 -0.000979967 0.001692230 0.001218524 -0.002148486 0.000143262 -0.002582329 -0.000181815 -0.002339776 -0.001492428 -0.000768093 -0.000378080 0.000935489 0.001629397 -0.000617767 -0.000587120 -0.002145656 0.001870177 -0.000143687 0.000488512 0.000728750 0.002157074 -0.001702690 0.002112948 0.000457775 0.002372515 0.002252482 -0.000232485 -0.002135757 0.001099427 -0.001152211 0.003402442 0.003495301 0.001645641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.878059313108 -458.878061728133 -0.000002415026 -458.878061712671 0.000000015462 -458.878061764404 -0.000000051733 -458.878061764885 -0.000000000481 -458.878061764926 -0.000000000041 -458.878061764935 -0.000000000010 -458.878061765 7 4.572892310796e+02 -1.673855839002e+03 4.633032707762e+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) PT5570.100S Fri Sep 30 02:33:18 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 -0.743971 0.320771 0.428896 0.434593 0.308460 0.384003 -0.780735 0.430163 -0.811542 0.398616 0.347148 0.420519 -0.711260 0.394248 -0.758513 0.320336 -0.684847 0.303115 0.00000 -19.13165 -19.12483 -19.12355 -19.12355 -19.12210 -19.11156 -1.02784 -1.01594 -1.01231 -1.01050 -1.00144 -0.99147 -0.54739 -0.53434 -0.53065 -0.52870 -0.52705 -0.51876 -0.42944 -0.42193 -0.40465 -0.39811 -0.39067 -0.37638 -0.33049 -0.32534 -0.32474 -0.32189 -0.32011 -0.31348 0.00817 0.05185 0.05523 0.05834 0.08588 0.10421 0.11647 0.12110 0.12530 0.14441 0.15076 0.15672 0.16421 0.17063 0.17479 0.18246 0.18749 0.20888 0.21511 0.22627 0.23290 0.23433 0.24903 0.25335 0.26081 0.26237 0.26979 0.27901 0.28706 0.28965 0.32468 0.34794 0.37068 0.41042 0.43473 0.46958 0.49443 0.50768 0.51840 0.54164 0.54331 0.56704 0.57682 0.59344 0.61412 0.62229 0.63486 0.65466 0.91697 0.93544 0.94533 0.96851 0.99925 1.00559 1.01102 1.02394 1.03329 1.03931 1.05298 1.05824 1.06395 1.07723 1.08076 1.09045 1.11680 1.12361 1.21814 1.24370 1.26413 1.27113 1.28353 1.29219 1.30121 1.30777 1.33399 1.35065 1.36971 1.38780 1.40246 1.41349 1.43686 1.44614 1.49387 1.53443 1.57527 1.59806 1.60615 1.62031 1.64184 1.67775 1.71006 1.71519 1.75604 1.77056 1.78745 1.81642 2.01761 2.02207 2.03479 2.04040 2.06093 2.23168 2.28037 2.30188 2.30406 2.32575 2.38959 2.42911 2.54737 2.57693 2.58731 2.59652 2.60907 2.69062 2.69981 2.70589 2.72717 2.75523 2.78518 2.82231 3.06465 3.07792 3.08248 3.09065 3.10666 3.11883 3.12669 3.14243 3.15151 3.17169 3.18065 3.19928 3.29001 3.30583 3.31474 3.32598 3.33759 3.35475 3.68442 3.68944 3.69624 3.72047 3.73201 3.75954 3.89718 3.89875 3.91005 3.91414 3.92647 3.93499 4.98761 4.99773 5.00718 5.02210 5.02390 5.04962 5.33936 5.37545 5.39665 5.40629 5.45532 5.46514 5.63703 5.64782 5.65534 5.67355 5.69179 5.73554 49.87101 49.87318 49.88961 49.90985 49.92965 49.95958 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 -0.741264 0.322732 0.420895 0.418071 0.316209 0.387361 -0.747541 0.410969 -0.799595 0.394444 0.346689 0.412860 -0.728834 0.402574 -0.741668 0.318512 -0.700496 0.308083 -0.00000 1.06245122e+00 2.39291621e+00 -8.39245269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7005 6.0822 -2.1331 6.9883 -43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480 -3.0552 -2.4803 5.5355 -6.3768 5.6986 -3.9480 27.9689 45.3805 -14.3222 -4.0690 15.8797 4.4641 16.7536 8.4485 -15.6665 -8.4724 -549.5014 -492.3256 -287.3796 -38.2217 25.9597 -36.5083 -21.4783 37.7645 17.2949 -149.9282 -183.7187 -125.8696 -54.7939 -3.1191 3.3718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8780618 1.477E-9 2.043E-5 4.4801339,-1.4692504,-3.0108836,-0.9663236,6.6839418,-0.7314949 C01 [X(H12O6)] -2.2816573 -0.3151507 1.5013005 0.000001803 0.000003388 0.000009918 -0.000011012 -0.000005499 0.000000246 -0.000014308 -0.000014715 -0.000034154 -0.000012927 -0.000009421 0.000012898 0.000007614 0.000018518 0.000000724 -0.000045480 0.000009005 0.000005195 0.000042380 0.000015232 -0.000004082 -0.000005002 -0.000013170 0.000004974 0.000023078 0.000011663 -0.000039802 0.000004221 -0.000023848 0.000018533 0.000009115 -0.000019227 0.000006556 -0.000029872 0.000014919 0.000007783 -0.000029874 -0.000027772 -0.000027348 0.000017876 0.000027230 0.000031059 0.000019045 0.000005961 -0.000032617 -0.000018452 0.000009929 0.000033364 0.000047806 0.000002840 -0.000015920 -0.000006013 -0.000005033 0.000022674 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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF15 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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; Optimization 6Agua-solo CONF15 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/CONF15/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 3 4 5 6 6 7 7 8 9 9 9 10 12 13 15 17 2 3 4 7 15 13 7 17 8 11 13 10 12 14 17 15 14 16 18 0.965 0.9821 1.7755 1.7825 0.9846 0.9651 1.8186 0.9803 0.9867 0.9649 1.7651 0.9794 0.982 1.7757 1.8589 1.8059 0.9872 0.965 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 3 6 6 8 10 10 12 5 5 8 4 4 12 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 4 6 8 11 8 11 11 12 14 14 8 14 14 12 16 16 10 18 18 105.2348 110.682 106.6789 91.8062 109.0391 122.9207 101.1446 122.7416 106.7191 104.0068 97.5355 100.594 110.5886 105.3039 95.5889 101.1837 105.1826 109.5234 93.9777 105.0094 108.3273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 7 7 9 9 9 1 1 7 7 9 9 9 3 4 6 8 10 12 14 3 4 6 8 10 12 14 7 15 17 13 17 15 13 7 15 17 13 17 15 13 9 5 4 4 1 5 1 9 5 4 4 1 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.4586 172.5284 170.6658 172.5635 176.0082 173.5082 177.114 182.2766 190.2747 170.1901 172.7521 175.1887 187.4785 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 2 4 4 4 2 2 3 3 3 3 6 6 11 11 3 3 8 8 11 11 10 10 12 12 10 10 14 14 12 12 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 6 8 11 6 8 11 12 16 12 16 5 14 5 14 5 14 10 18 10 18 10 18 5 8 5 8 4 16 4 16 6 18 6 18 -176.5343 81.9097 -45.3921 65.8077 -35.7484 -163.0502 -134.0166 112.4568 -20.5181 -134.0446 -46.7001 60.2092 -139.5664 -32.6572 91.6785 -161.4122 -76.7237 31.242 32.6477 140.6134 149.6095 -102.4248 143.9418 32.2805 38.8521 -72.8091 -38.0238 72.1705 61.3826 171.5769 71.0836 -35.0067 -30.116 -136.2062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00089 0.00121 0.00126 0.00181 0.00222 0.00309 0.00374 0.00478 0.00505 0.00561 0.00664 0.00857 0.00904 0.00928 0.01095 0.01136 0.01238 0.01264 0.01280 0.01399 0.01482 0.01637 0.01654 0.01704 0.01768 0.01809 0.01881 0.02019 0.02233 0.04476 0.05223 0.05549 0.06219 0.06503 0.06559 0.41953 0.42315 0.43766 0.44506 0.45260 0.46127 0.46730 0.52646 0.52663 0.52681 0.52760 0.52796 Angle between quadratic step and forces= 85.08 degrees. 1 2 3 0.01555344 0.00016869 0.00000001 0.00011991 0.00003053 0.00003053 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 1.82365 1.85590 3.35519 3.36836 1.86067 1.82385 3.43667 1.85246 1.86453 1.82343 3.33549 1.85080 1.85573 3.35553 3.51285 3.41269 1.86558 1.82359 1.82387 1.83669 1.93177 1.86190 1.60232 1.90309 2.14537 1.76531 2.14225 1.86260 1.81526 1.70232 1.75570 1.93013 1.83790 1.66834 1.76599 1.83578 1.91154 1.64022 1.83276 1.89067 3.01610 3.07978 3.01119 2.97868 3.01180 3.07192 3.02829 3.09122 3.18133 3.32092 2.97038 3.01509 3.05762 3.27212 -3.08110 1.42959 -0.79224 1.14856 -0.62393 -2.84576 -2.33903 1.96274 -0.35811 -2.33952 -0.81507 1.05085 -2.43589 -0.56997 1.60009 -2.81717 -1.33908 0.54528 0.56981 2.45417 2.61118 -1.78765 2.51226 0.56340 0.67810 -1.27076 -0.66364 1.25961 1.07133 2.99458 1.24064 -0.61098 -0.52562 -2.37725 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00003 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -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 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00128 -0.00097 -0.00000 0.00003 -0.00281 0.00017 -0.00011 -0.00003 0.00065 0.00006 0.00005 0.00062 0.00003 -0.00049 0.00003 -0.00003 0.00001 0.00008 -0.00301 -0.00221 -0.01428 0.00839 0.00377 0.00311 -0.00121 0.00056 0.00014 0.00129 -0.00486 0.00257 -0.00017 0.00005 -0.00127 0.00032 0.00446 -0.00018 -0.00014 0.00137 -0.00173 -0.00309 0.00028 0.00065 0.00218 -0.00257 -0.00181 -0.00019 0.00128 -0.00045 -0.00228 -0.00219 -0.00011 -0.00204 0.02129 0.02243 0.00848 0.02516 0.02630 0.01235 -0.02904 -0.03344 -0.03182 -0.03623 -0.01043 -0.01029 0.00337 0.00351 0.00349 0.00364 -0.00958 -0.00810 -0.00284 -0.00136 0.00008 0.00156 -0.00039 -0.00303 -0.00020 -0.00284 0.02385 0.02546 0.02373 0.02535 -0.00255 -0.00257 0.00220 0.00218 -0.00001 0.00001 0.00128 -0.00098 -0.00001 0.00003 -0.00281 0.00017 -0.00011 -0.00003 0.00065 0.00007 0.00005 0.00062 0.00003 -0.00048 0.00003 -0.00003 0.00001 0.00010 -0.00297 -0.00232 -0.01430 0.00835 0.00372 0.00315 -0.00120 0.00052 0.00013 0.00131 -0.00490 0.00256 -0.00017 0.00004 -0.00136 0.00034 0.00449 -0.00020 -0.00014 0.00137 -0.00184 -0.00317 0.00024 0.00062 0.00216 -0.00263 -0.00184 -0.00018 0.00135 -0.00045 -0.00227 -0.00216 -0.00018 -0.00207 0.02125 0.02246 0.00845 0.02513 0.02634 0.01233 -0.02904 -0.03344 -0.03182 -0.03621 -0.01045 -0.01031 0.00339 0.00352 0.00349 0.00363 -0.00953 -0.00806 -0.00284 -0.00137 0.00007 0.00154 -0.00040 -0.00302 -0.00019 -0.00281 0.02385 0.02546 0.02373 0.02534 -0.00257 -0.00258 0.00221 0.00219 1.82363 1.85592 3.35647 3.36738 1.86066 1.82388 3.43386 1.85263 1.86442 1.82340 3.33614 1.85087 1.85579 3.35615 3.51288 3.41221 1.86561 1.82356 1.82388 1.83679 1.92879 1.85958 1.58802 1.91145 2.14909 1.76846 2.14104 1.86312 1.81539 1.70362 1.75080 1.93270 1.83773 1.66838 1.76463 1.83612 1.91603 1.64002 1.83262 1.89204 3.01426 3.07662 3.01142 2.97930 3.01396 3.06929 3.02645 3.09104 3.18268 3.32047 2.96810 3.01293 3.05744 3.27005 -3.05985 1.45205 -0.78379 1.17370 -0.59758 -2.83343 -2.36807 1.92931 -0.38993 -2.37573 -0.82552 1.04053 -2.43250 -0.56645 1.60359 -2.81355 -1.34861 0.53722 0.56697 2.45279 2.61125 -1.78611 2.51186 0.56038 0.67790 -1.27357 -0.63979 1.28507 1.09506 3.01992 1.23807 -0.61356 -0.52342 -2.37506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000010 0.064806 0.015586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060206e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.3916146447 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) -0.0142582637 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.982102 1.547227 0.000000 1.775493 2.300859 2.262260 0.000000 4.366910 4.547074 3.796170 3.992601 0.000000 3.290005 4.103022 2.586281 3.676814 4.110345 0.000000 2.758827 3.214591 1.782459 3.591897 3.226932 1.818609 0.000000 3.206216 3.600267 2.301759 3.629260 2.290209 2.230359 0.986667 0.000000 4.135693 4.859237 3.836368 3.096968 3.202644 3.000012 3.695107 3.257209 0.000000 3.899765 4.726965 3.511579 3.203432 3.618692 2.160868 3.235204 3.007461 0.979401 0.000000 3.411216 3.704143 2.444936 4.468170 3.728209 2.477214 0.964919 1.565999 4.593194 4.112681 0.000000 3.515239 4.201151 3.421794 2.218242 3.308553 3.241201 3.737633 3.397653 0.982012 1.545687 4.688234 0.000000 4.331315 4.680366 3.637625 4.054049 0.965139 3.377463 2.734183 1.765065 2.753551 2.989126 3.258764 3.087045 0.000000 4.123232 4.618695 3.550393 3.535804 1.552116 3.072458 2.919309 2.104630 1.775667 2.137370 3.649111 2.181399 0.987222 0.000000 2.758408 3.237589 3.161056 0.984624 4.054333 4.160022 4.260485 4.126694 2.784257 3.135041 5.180737 1.805920 4.160568 3.496764 0.000000 3.176374 3.714026 3.719407 1.548676 4.984165 4.561351 4.921153 4.900652 3.255609 3.504874 5.847301 2.314600 5.021794 4.286784 0.965000 0.000000 3.877978 4.772992 3.337984 3.959964 4.660651 0.980281 2.783814 3.068730 2.827981 1.858920 3.444018 3.179693 3.887565 3.383284 4.279892 4.525993 0.000000 3.656820 4.598654 3.317480 3.798817 5.302776 1.543538 3.221766 3.675412 3.277030 2.348491 3.891839 3.398342 4.622543 4.068753 4.173064 4.240642 0.965150 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:1.641,1.6899,-.2178;1.9841,2.1374,-1.0009;.6638,1.7164,-.3127;2.1069,-.0233,-.2199;-1.0892,-.8828,-2.4531;-1.1399,.7983,1.2974;-1.1118,1.5655,-.3512;-1.3574,.7994,-.9224;-.2367,-1.934,.4495;-.5331,-1.2664,1.1019;-1.6948,2.2938,-.5979;.6812,-1.6618,.2311;-1.6098,-.7908,-1.6457;-1.111,-1.2905,-.9557;2.2948,-.9899,-.2228;2.9172,-1.1284,.5016;-1.1097,.2066,2.0784;-.3695,.5286,2.6074; 1.5218340 1.3490162 1.1762471 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= 3.21D-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 -458.878061764937 -458.878061765 1 4.572892332330e+02 -1.673855838978e+03 4.633032685990e+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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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 1.44D+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= 8.73D-01 1.38D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.47D-03 1.42D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.91D-05 6.81D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.55D-08 2.25D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.30D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.00D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.080 -1.221 65.231 0.667 -0.210 64.234 59.710 -1.332 60.100 0.973 -0.565 60.140 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1528.800S Fri Sep 30 02:36:45 2022 -19.13165 -19.12483 -19.12356 -19.12355 -19.12210 -19.11156 -1.02784 -1.01594 -1.01231 -1.01050 -1.00144 -0.99147 -0.54739 -0.53434 -0.53065 -0.52870 -0.52705 -0.51876 -0.42944 -0.42193 -0.40465 -0.39811 -0.39067 -0.37638 -0.33049 -0.32534 -0.32474 -0.32189 -0.32011 -0.31348 0.00817 0.05185 0.05523 0.05834 0.08588 0.10421 0.11647 0.12110 0.12530 0.14441 0.15076 0.15672 0.16421 0.17063 0.17479 0.18246 0.18749 0.20888 0.21511 0.22627 0.23290 0.23433 0.24903 0.25335 0.26081 0.26237 0.26979 0.27901 0.28706 0.28965 0.32468 0.34794 0.37068 0.41042 0.43473 0.46958 0.49443 0.50768 0.51840 0.54164 0.54331 0.56704 0.57682 0.59344 0.61412 0.62229 0.63486 0.65466 0.91697 0.93544 0.94533 0.96851 0.99925 1.00559 1.01102 1.02394 1.03329 1.03931 1.05298 1.05824 1.06395 1.07723 1.08076 1.09045 1.11680 1.12361 1.21814 1.24370 1.26413 1.27113 1.28353 1.29219 1.30121 1.30777 1.33399 1.35065 1.36971 1.38780 1.40246 1.41349 1.43686 1.44614 1.49387 1.53443 1.57527 1.59806 1.60615 1.62031 1.64184 1.67775 1.71006 1.71519 1.75604 1.77056 1.78745 1.81642 2.01761 2.02207 2.03479 2.04040 2.06093 2.23168 2.28037 2.30188 2.30406 2.32575 2.38959 2.42911 2.54737 2.57693 2.58731 2.59652 2.60907 2.69062 2.69981 2.70589 2.72717 2.75523 2.78518 2.82231 3.06465 3.07792 3.08248 3.09065 3.10666 3.11883 3.12669 3.14243 3.15151 3.17169 3.18065 3.19928 3.29001 3.30583 3.31474 3.32598 3.33759 3.35475 3.68442 3.68944 3.69624 3.72047 3.73201 3.75954 3.89718 3.89875 3.91005 3.91414 3.92647 3.93499 4.98761 4.99773 5.00718 5.02210 5.02390 5.04962 5.33936 5.37545 5.39665 5.40629 5.45532 5.46514 5.63703 5.64782 5.65534 5.67355 5.69179 5.73554 49.87101 49.87318 49.88961 49.90985 49.92965 49.95958 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 -0.741264 0.322732 0.420895 0.418072 0.316209 0.387361 -0.747542 0.410969 -0.799595 0.394444 0.346689 0.412860 -0.728834 0.402574 -0.741668 0.318512 -0.700495 0.308082 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002363 0.010116 0.007709 -0.010052 -0.005084 -0.005052 -0.00000 1.06245119e+00 2.39291619e+00 -8.39245185e-01 6.40801948e+01 -1.22061796e+00 6.52307601e+01 6.67480812e-01 -2.09847793e-01 6.42337365e+01 -21.6197 -6.3897 -0.0007 -0.0007 0.0006 10.7177 20.1987 42.2484 50.3174 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 3.8367 41.7419 49.9915 67.0435 85.9417 183.7935 193.8569 199.7893 203.4864 220.3746 237.0506 241.3295 245.3809 254.7014 271.0104 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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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; 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 CONF15 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 30 294.3916146447 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) -0.0142582637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.982102 1.547227 0.000000 1.775493 2.300859 2.262260 0.000000 4.366910 4.547074 3.796170 3.992601 0.000000 3.290005 4.103022 2.586281 3.676814 4.110345 0.000000 2.758827 3.214591 1.782459 3.591897 3.226932 1.818609 0.000000 3.206216 3.600267 2.301759 3.629260 2.290209 2.230359 0.986667 0.000000 4.135693 4.859237 3.836368 3.096968 3.202644 3.000012 3.695107 3.257209 0.000000 3.899765 4.726965 3.511579 3.203432 3.618692 2.160868 3.235204 3.007461 0.979401 0.000000 3.411216 3.704143 2.444936 4.468170 3.728209 2.477214 0.964919 1.565999 4.593194 4.112681 0.000000 3.515239 4.201151 3.421794 2.218242 3.308553 3.241201 3.737633 3.397653 0.982012 1.545687 4.688234 0.000000 4.331315 4.680366 3.637625 4.054049 0.965139 3.377463 2.734183 1.765065 2.753551 2.989126 3.258764 3.087045 0.000000 4.123232 4.618695 3.550393 3.535804 1.552116 3.072458 2.919309 2.104630 1.775667 2.137370 3.649111 2.181399 0.987222 0.000000 2.758408 3.237589 3.161056 0.984624 4.054333 4.160022 4.260485 4.126694 2.784257 3.135041 5.180737 1.805920 4.160568 3.496764 0.000000 3.176374 3.714026 3.719407 1.548676 4.984165 4.561351 4.921153 4.900652 3.255609 3.504874 5.847301 2.314600 5.021794 4.286784 0.965000 0.000000 3.877978 4.772992 3.337984 3.959964 4.660651 0.980281 2.783814 3.068730 2.827981 1.858920 3.444018 3.179693 3.887565 3.383284 4.279892 4.525993 0.000000 3.656820 4.598654 3.317480 3.798817 5.302776 1.543538 3.221766 3.675412 3.277030 2.348491 3.891839 3.398342 4.622543 4.068753 4.173064 4.240642 0.965150 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:1.641,1.6899,-.2178;1.9841,2.1374,-1.0009;.6638,1.7164,-.3127;2.1069,-.0233,-.2199;-1.0892,-.8828,-2.4531;-1.1399,.7983,1.2974;-1.1118,1.5655,-.3512;-1.3574,.7994,-.9224;-.2367,-1.934,.4495;-.5331,-1.2664,1.1019;-1.6948,2.2938,-.5979;.6812,-1.6618,.2311;-1.6098,-.7908,-1.6457;-1.111,-1.2905,-.9557;2.2948,-.9899,-.2228;2.9172,-1.1284,.5016;-1.1097,.2066,2.0784;-.3695,.5286,2.6074; 1.5218340 1.3490162 1.1762471 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= 3.21D-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 -458.878061764941 -458.878061765 1 4.572892301176e+02 -1.673855838222e+03 4.633032709585e+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. PT47.800S Fri Sep 30 02:36:51 2022 -19.13165 -19.12483 -19.12355 -19.12355 -19.12210 -19.11156 -1.02784 -1.01594 -1.01231 -1.01050 -1.00144 -0.99147 -0.54739 -0.53434 -0.53065 -0.52870 -0.52705 -0.51876 -0.42944 -0.42193 -0.40465 -0.39811 -0.39067 -0.37638 -0.33049 -0.32534 -0.32474 -0.32189 -0.32011 -0.31348 0.00817 0.05185 0.05523 0.05834 0.08588 0.10421 0.11647 0.12110 0.12530 0.14441 0.15076 0.15672 0.16421 0.17063 0.17479 0.18246 0.18749 0.20888 0.21511 0.22627 0.23290 0.23433 0.24903 0.25335 0.26081 0.26237 0.26979 0.27901 0.28706 0.28965 0.32468 0.34794 0.37068 0.41042 0.43473 0.46958 0.49443 0.50768 0.51840 0.54164 0.54331 0.56704 0.57682 0.59344 0.61412 0.62229 0.63486 0.65466 0.91697 0.93544 0.94533 0.96851 0.99925 1.00559 1.01102 1.02394 1.03329 1.03931 1.05298 1.05824 1.06395 1.07723 1.08076 1.09045 1.11680 1.12361 1.21814 1.24370 1.26413 1.27113 1.28353 1.29219 1.30121 1.30777 1.33399 1.35065 1.36971 1.38780 1.40246 1.41349 1.43686 1.44614 1.49387 1.53443 1.57527 1.59806 1.60615 1.62031 1.64184 1.67775 1.71006 1.71519 1.75604 1.77056 1.78745 1.81642 2.01761 2.02207 2.03479 2.04040 2.06093 2.23168 2.28037 2.30188 2.30406 2.32575 2.38959 2.42911 2.54737 2.57693 2.58731 2.59652 2.60907 2.69062 2.69981 2.70589 2.72717 2.75523 2.78518 2.82231 3.06465 3.07792 3.08248 3.09065 3.10666 3.11883 3.12669 3.14243 3.15151 3.17169 3.18065 3.19928 3.29001 3.30583 3.31474 3.32598 3.33759 3.35475 3.68442 3.68944 3.69624 3.72047 3.73201 3.75954 3.89718 3.89875 3.91005 3.91414 3.92647 3.93499 4.98761 4.99773 5.00718 5.02210 5.02390 5.04962 5.33936 5.37545 5.39665 5.40629 5.45532 5.46514 5.63703 5.64782 5.65534 5.67355 5.69179 5.73554 49.87101 49.87318 49.88961 49.90985 49.92965 49.95958 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 -0.741264 0.322732 0.420895 0.418071 0.316209 0.387361 -0.747541 0.410969 -0.799595 0.394444 0.346689 0.412860 -0.728834 0.402574 -0.741668 0.318512 -0.700496 0.308083 0.00000 2.7005 6.0822 -2.1331 6.9883 -43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480 -3.0552 -2.4803 5.5355 -6.3768 5.6986 -3.9480 27.9689 45.3805 -14.3222 -4.0690 15.8797 4.4641 16.7536 8.4485 -15.6665 -8.4724 -549.5014 -492.3256 -287.3795 -38.2217 25.9597 -36.5083 -21.4783 37.7645 17.2949 -149.9282 -183.7187 -125.8696 -54.7939 -3.1191 3.3718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF15water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8780618 RMSD=1.881e-09 Dipole=-2.2816573,-0.3151507,1.5013005 Quadrupole=4.4801339,-1.4692501,-3.0108838,-0.9663232,6.6839417,-0.7314951 PG=C01 [X(H12O6)] 0 -1.2944657551 -0.1308864491 1.9953798954 0 -2.1059131043 0.3243203992 2.2515612834 0 -1.4577032626 -0.4554909521 1.0829597141 0 0.0606442606 1.0118958127 1.8948819507 0 -0.9648184482 1.8871856042 -1.8631972657 0 0.1161699245 -1.8185874345 -0.4512307697 0 -1.5163917507 -1.0317449453 -0.6027593571 0 -1.3102773595 -0.2797403012 -1.207339789 0 1.7554992021 0.6838128988 -0.6763119471 0 1.6308253188 -0.2827404818 -0.5790675885 0 -2.2819583712 -1.4857266024 -0.9754211403 0 1.4855102896 1.0471574228 0.1951432808 0 -0.567761543 1.0428492984 -2.1100474799 0 0.2960328839 1.0117636291 -1.6330780517 0 0.8177372689 1.6287140079 1.7690612557 0 1.4361117812 1.4180209443 2.4793048036 0 1.0686811796 -2.0465163804 -0.4097420757 0 1.2191477402 -2.3268538211 0.5014574042 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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; 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 CONF15 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 30 294.3916146447 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) -0.0142582637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.982102 1.547227 0.000000 1.775493 2.300859 2.262260 0.000000 4.366910 4.547074 3.796170 3.992601 0.000000 3.290005 4.103022 2.586281 3.676814 4.110345 0.000000 2.758827 3.214591 1.782459 3.591897 3.226932 1.818609 0.000000 3.206216 3.600267 2.301759 3.629260 2.290209 2.230359 0.986667 0.000000 4.135693 4.859237 3.836368 3.096968 3.202644 3.000012 3.695107 3.257209 0.000000 3.899765 4.726965 3.511579 3.203432 3.618692 2.160868 3.235204 3.007461 0.979401 0.000000 3.411216 3.704143 2.444936 4.468170 3.728209 2.477214 0.964919 1.565999 4.593194 4.112681 0.000000 3.515239 4.201151 3.421794 2.218242 3.308553 3.241201 3.737633 3.397653 0.982012 1.545687 4.688234 0.000000 4.331315 4.680366 3.637625 4.054049 0.965139 3.377463 2.734183 1.765065 2.753551 2.989126 3.258764 3.087045 0.000000 4.123232 4.618695 3.550393 3.535804 1.552116 3.072458 2.919309 2.104630 1.775667 2.137370 3.649111 2.181399 0.987222 0.000000 2.758408 3.237589 3.161056 0.984624 4.054333 4.160022 4.260485 4.126694 2.784257 3.135041 5.180737 1.805920 4.160568 3.496764 0.000000 3.176374 3.714026 3.719407 1.548676 4.984165 4.561351 4.921153 4.900652 3.255609 3.504874 5.847301 2.314600 5.021794 4.286784 0.965000 0.000000 3.877978 4.772992 3.337984 3.959964 4.660651 0.980281 2.783814 3.068730 2.827981 1.858920 3.444018 3.179693 3.887565 3.383284 4.279892 4.525993 0.000000 3.656820 4.598654 3.317480 3.798817 5.302776 1.543538 3.221766 3.675412 3.277030 2.348491 3.891839 3.398342 4.622543 4.068753 4.173064 4.240642 0.965150 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:1.641,1.6899,-.2178;1.9841,2.1374,-1.0009;.6638,1.7164,-.3127;2.1069,-.0233,-.2199;-1.0892,-.8828,-2.4531;-1.1399,.7983,1.2974;-1.1118,1.5655,-.3512;-1.3574,.7994,-.9224;-.2367,-1.934,.4495;-.5331,-1.2664,1.1019;-1.6948,2.2938,-.5979;.6812,-1.6618,.2311;-1.6098,-.7908,-1.6457;-1.111,-1.2905,-.9557;2.2948,-.9899,-.2228;2.9172,-1.1284,.5016;-1.1097,.2066,2.0784;-.3695,.5286,2.6074; 1.5218340 1.3490162 1.1762471 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= 3.21D-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 -458.878061764941 -458.878061765 1 4.572892301176e+02 -1.673855838222e+03 4.633032709585e+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 7.8508 157.93 0.0650 0.000 30 31 0.69203 -458.589550139 2 Singlet-A 7.9823 155.32 0.0481 0.000 28 31 0.17444 29 31 0.65079 29 32 0.13530 3 Singlet-A 8.0035 154.91 0.0362 0.000 28 31 0.64646 28 33 0.13013 29 31 -0.18707 4 Singlet-A 8.0749 153.54 0.0571 0.000 26 31 0.15825 27 31 0.65864 5 Singlet-A 8.1200 152.69 0.1173 0.000 25 31 -0.10796 26 31 0.64771 27 31 -0.14911 6 Singlet-A 8.2111 151.00 0.1200 0.000 25 31 0.67525 7 Singlet-A 9.0794 136.56 0.0191 0.000 26 31 0.10077 26 33 0.11768 28 32 -0.10024 29 31 0.10501 29 32 -0.36789 30 32 0.30979 30 33 0.41255 8 Singlet-A 9.1001 136.25 0.0199 0.000 26 32 0.11088 27 32 -0.12386 28 31 -0.10276 28 32 0.12282 29 31 -0.12551 29 32 0.46033 29 33 -0.16237 29 35 0.12483 30 32 0.13428 30 33 0.33552 9 Singlet-A 9.1612 135.34 0.0038 0.000 28 33 -0.18517 28 34 -0.10467 30 32 0.55309 30 33 -0.32577 10 Singlet-A 9.1874 134.95 0.0210 0.000 26 32 -0.10385 26 33 -0.16490 28 31 -0.10870 28 33 0.44812 28 34 0.20368 30 32 0.19052 30 33 -0.13793 30 34 0.31682 11 Singlet-A 9.2839 133.55 0.0302 0.000 26 32 0.11928 26 34 -0.20611 27 31 -0.11137 27 32 0.41549 27 34 -0.38776 27 35 -0.12968 28 34 -0.10310 12 Singlet-A 9.2982 133.34 0.0492 0.000 26 32 0.27249 26 33 0.29275 27 32 -0.10581 27 33 -0.13369 29 33 -0.13365 30 32 -0.13455 30 34 0.43999 30 36 0.11440 13 Singlet-A 9.3147 133.11 0.0017 0.000 26 32 -0.21166 26 33 -0.20166 27 33 0.14261 28 33 -0.24153 28 34 -0.12534 29 33 0.20197 30 33 0.23635 30 34 0.40187 14 Singlet-A 9.3787 132.20 0.0220 0.000 25 31 0.11835 25 32 0.48102 25 34 0.17981 25 35 -0.18809 27 32 0.25799 27 34 0.26936 15 Singlet-A 9.4190 131.63 0.0435 0.000 24 31 -0.25879 25 32 -0.19790 26 32 0.26440 26 34 0.19672 27 32 0.31727 27 34 0.23310 28 32 0.21919 29 34 0.18681 16 Singlet-A 9.4330 131.44 0.0172 0.000 24 31 0.16304 26 33 0.12657 27 34 0.10238 28 32 0.45426 29 33 0.39721 29 34 -0.21691 17 Singlet-A 9.4377 131.37 0.0050 0.000 26 32 -0.19003 28 32 0.41017 28 33 -0.16831 29 32 -0.23889 29 33 -0.38207 29 34 0.10661 18 Singlet-A 9.4903 130.64 0.0126 0.000 24 31 0.31088 25 32 -0.27251 25 34 -0.17062 26 32 -0.25875 26 33 0.20300 27 32 0.28480 27 34 0.11294 28 34 0.16900 29 33 -0.10743 19 Singlet-A 9.5321 130.07 0.0185 0.000 24 31 -0.12089 26 32 -0.24467 26 33 0.19737 26 34 -0.11156 27 33 -0.12158 28 33 0.15582 28 34 -0.11369 29 33 0.19461 29 34 0.49924 20 Singlet-A 9.5470 129.87 0.0270 0.000 24 31 0.33489 26 32 0.24944 27 33 0.36343 28 34 0.14027 29 33 0.11609 29 34 0.31063 PT1529.200S Fri Sep 30 02:40:20 2022 -19.13165 -19.12483 -19.12355 -19.12355 -19.12210 -19.11156 -1.02784 -1.01594 -1.01231 -1.01050 -1.00144 -0.99147 -0.54739 -0.53434 -0.53065 -0.52870 -0.52705 -0.51876 -0.42944 -0.42193 -0.40465 -0.39811 -0.39067 -0.37638 -0.33049 -0.32534 -0.32474 -0.32189 -0.32011 -0.31348 0.00817 0.05185 0.05523 0.05834 0.08588 0.10421 0.11647 0.12110 0.12530 0.14441 0.15076 0.15672 0.16421 0.17063 0.17479 0.18246 0.18749 0.20888 0.21511 0.22627 0.23290 0.23433 0.24903 0.25335 0.26081 0.26237 0.26979 0.27901 0.28706 0.28965 0.32468 0.34794 0.37068 0.41042 0.43473 0.46958 0.49443 0.50768 0.51840 0.54164 0.54331 0.56704 0.57682 0.59344 0.61412 0.62229 0.63486 0.65466 0.91697 0.93544 0.94533 0.96851 0.99925 1.00559 1.01102 1.02394 1.03329 1.03931 1.05298 1.05824 1.06395 1.07723 1.08076 1.09045 1.11680 1.12361 1.21814 1.24370 1.26413 1.27113 1.28353 1.29219 1.30121 1.30777 1.33399 1.35065 1.36971 1.38780 1.40246 1.41349 1.43686 1.44614 1.49387 1.53443 1.57527 1.59806 1.60615 1.62031 1.64184 1.67775 1.71006 1.71519 1.75604 1.77056 1.78745 1.81642 2.01761 2.02207 2.03479 2.04040 2.06093 2.23168 2.28037 2.30188 2.30406 2.32575 2.38959 2.42911 2.54737 2.57693 2.58731 2.59652 2.60907 2.69062 2.69981 2.70589 2.72717 2.75523 2.78518 2.82231 3.06465 3.07792 3.08248 3.09065 3.10666 3.11883 3.12669 3.14243 3.15151 3.17169 3.18065 3.19928 3.29001 3.30583 3.31474 3.32598 3.33759 3.35475 3.68442 3.68944 3.69624 3.72047 3.73201 3.75954 3.89718 3.89875 3.91005 3.91414 3.92647 3.93499 4.98761 4.99773 5.00718 5.02210 5.02390 5.04962 5.33936 5.37545 5.39665 5.40629 5.45532 5.46514 5.63703 5.64782 5.65534 5.67355 5.69179 5.73554 49.87101 49.87318 49.88961 49.90985 49.92965 49.95958 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 -0.741264 0.322732 0.420895 0.418071 0.316209 0.387361 -0.747541 0.410969 -0.799595 0.394444 0.346689 0.412860 -0.728834 0.402574 -0.741668 0.318512 -0.700496 0.308083 -0.00000 2.7005 6.0822 -2.1331 6.9883 -43.4796 -42.9047 -34.8889 -6.3768 5.6986 -3.9480 -3.0552 -2.4803 5.5355 -6.3768 5.6986 -3.9480 27.9689 45.3805 -14.3222 -4.0690 15.8797 4.4641 16.7536 8.4485 -15.6665 -8.4724 -549.5014 -492.3256 -287.3795 -38.2217 25.9597 -36.5083 -21.4783 37.7645 17.2949 -149.9282 -183.7187 -125.8696 -54.7939 -3.1191 3.3718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8780618 RMSD=1.881e-09 PG=C01[X(H12O6)] 0 -1.2944657551 -0.1308864491 1.9953798954 0 -2.1059131043 0.3243203992 2.2515612834 0 -1.4577032626 -0.4554909521 1.0829597141 0 0.0606442606 1.0118958127 1.8948819507 0 -0.9648184482 1.8871856042 -1.8631972657 0 0.1161699245 -1.8185874345 -0.4512307697 0 -1.5163917507 -1.0317449453 -0.6027593571 0 -1.3102773595 -0.2797403012 -1.207339789 0 1.7554992021 0.6838128988 -0.6763119471 0 1.6308253188 -0.2827404818 -0.5790675885 0 -2.2819583712 -1.4857266024 -0.9754211403 0 1.4855102896 1.0471574228 0.1951432808 0 -0.567761543 1.0428492984 -2.1100474799 0 0.2960328839 1.0117636291 -1.6330780517 0 0.8177372689 1.6287140079 1.7690612557 0 1.4361117812 1.4180209443 2.4793048036 0 1.0686811796 -2.0465163804 -0.4097420757 0 1.2191477402 -2.3268538211 0.5014574042 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:-1.2945,-.1309,1.9954;-2.1059,.3243,2.2516;-1.4577,-.4555,1.083;.0606,1.0119,1.8949;-.9648,1.8872,-1.8632;.1162,-1.8186,-.4512;-1.5164,-1.0317,-.6028;-1.3103,-.2797,-1.2073;1.7555,.6838,-.6763;1.6308,-.2827,-.5791;-2.282,-1.4857,-.9754;1.4855,1.0472,.1951;-.5678,1.0428,-2.11;.296,1.0118,-1.6331;.8177,1.6287,1.7691;1.4361,1.418,2.4793;1.0687,-2.0465,-.4097;1.2191,-2.3269,.5015; 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 CONF15 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 30 294.3916146447 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) -0.0142582637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965033 0.000000 0.982102 1.547227 0.000000 1.775493 2.300859 2.262260 0.000000 4.366910 4.547074 3.796170 3.992601 0.000000 3.290005 4.103022 2.586281 3.676814 4.110345 0.000000 2.758827 3.214591 1.782459 3.591897 3.226932 1.818609 0.000000 3.206216 3.600267 2.301759 3.629260 2.290209 2.230359 0.986667 0.000000 4.135693 4.859237 3.836368 3.096968 3.202644 3.000012 3.695107 3.257209 0.000000 3.899765 4.726965 3.511579 3.203432 3.618692 2.160868 3.235204 3.007461 0.979401 0.000000 3.411216 3.704143 2.444936 4.468170 3.728209 2.477214 0.964919 1.565999 4.593194 4.112681 0.000000 3.515239 4.201151 3.421794 2.218242 3.308553 3.241201 3.737633 3.397653 0.982012 1.545687 4.688234 0.000000 4.331315 4.680366 3.637625 4.054049 0.965139 3.377463 2.734183 1.765065 2.753551 2.989126 3.258764 3.087045 0.000000 4.123232 4.618695 3.550393 3.535804 1.552116 3.072458 2.919309 2.104630 1.775667 2.137370 3.649111 2.181399 0.987222 0.000000 2.758408 3.237589 3.161056 0.984624 4.054333 4.160022 4.260485 4.126694 2.784257 3.135041 5.180737 1.805920 4.160568 3.496764 0.000000 3.176374 3.714026 3.719407 1.548676 4.984165 4.561351 4.921153 4.900652 3.255609 3.504874 5.847301 2.314600 5.021794 4.286784 0.965000 0.000000 3.877978 4.772992 3.337984 3.959964 4.660651 0.980281 2.783814 3.068730 2.827981 1.858920 3.444018 3.179693 3.887565 3.383284 4.279892 4.525993 0.000000 3.656820 4.598654 3.317480 3.798817 5.302776 1.543538 3.221766 3.675412 3.277030 2.348491 3.891839 3.398342 4.622543 4.068753 4.173064 4.240642 0.965150 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:1.641,1.6899,-.2178;1.9841,2.1374,-1.0009;.6638,1.7164,-.3127;2.1069,-.0233,-.2199;-1.0892,-.8828,-2.4531;-1.1399,.7983,1.2974;-1.1118,1.5655,-.3512;-1.3574,.7994,-.9224;-.2367,-1.934,.4495;-.5331,-1.2664,1.1019;-1.6948,2.2938,-.5979;.6812,-1.6618,.2311;-1.6098,-.7908,-1.6457;-1.111,-1.2905,-.9557;2.2948,-.9899,-.2228;2.9172,-1.1284,.5016;-1.1097,.2066,2.0784;-.3695,.5286,2.6074; 1.5218340 1.3490162 1.1762471 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= 2.01D-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 -458.882777639249 -458.894453090208 -0.011675450958 -458.894508150232 -0.000055060024 -458.894519002882 -0.000010852650 -458.894525056312 -0.000006053430 -458.894525096534 -0.000000040223 -458.894525107322 -0.000000010788 -458.894525107536 -0.000000000214 -458.894525108 8 4.572488935500e+02 -1.673970607887e+03 4.634419138486e+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. PT458.800S Fri Sep 30 02:41:19 2022 -19.13133 -19.12464 -19.12339 -19.12328 -19.12185 -19.11133 -1.02688 -1.01489 -1.01123 -1.00935 -1.00036 -0.99027 -0.54631 -0.53324 -0.52946 -0.52755 -0.52587 -0.51761 -0.42942 -0.42208 -0.40490 -0.39832 -0.39093 -0.37666 -0.33069 -0.32557 -0.32502 -0.32218 -0.32028 -0.31368 0.00711 0.05017 0.05377 0.05665 0.08399 0.10245 0.11565 0.12028 0.12422 0.14315 0.14961 0.15550 0.16271 0.16885 0.17338 0.18013 0.18524 0.20475 0.21186 0.22264 0.22771 0.22887 0.24590 0.24843 0.25595 0.25993 0.26566 0.27777 0.28416 0.28663 0.31355 0.33464 0.35283 0.38883 0.42000 0.45334 0.47242 0.48644 0.49570 0.50995 0.52102 0.52859 0.54461 0.55070 0.55850 0.57340 0.58669 0.59483 0.59921 0.62002 0.64392 0.65208 0.66679 0.68905 0.70306 0.71744 0.72373 0.75074 0.75976 0.76829 0.78726 0.81741 0.82884 0.83297 0.84877 0.85991 0.87782 0.88406 0.89980 0.90350 0.91133 0.93233 0.94176 0.94382 0.95955 0.96386 0.98262 0.99071 1.00346 1.01097 1.02394 1.02740 1.05121 1.05543 1.06368 1.07796 1.09079 1.09647 1.10404 1.11875 1.12155 1.14154 1.15012 1.16597 1.17346 1.20117 1.21057 1.22631 1.24098 1.25828 1.28624 1.30720 1.32614 1.33618 1.35415 1.37105 1.37906 1.39697 1.41713 1.45133 1.46421 1.49229 1.51481 1.54025 1.55076 1.55875 1.56304 1.58235 1.59880 1.60444 1.62138 1.66128 1.68917 1.71297 1.78324 1.79912 1.84385 1.87743 1.89309 1.99871 2.04021 2.10895 2.19117 2.20312 2.21922 2.23439 2.28297 2.34677 2.69063 2.71130 2.72356 2.73467 2.75293 2.76021 2.77112 2.77444 2.81086 2.86544 2.88920 2.95694 3.09540 3.10353 3.12317 3.13848 3.14810 3.17063 3.19602 3.22879 3.24963 3.27600 3.28559 3.29521 3.32533 3.32982 3.35272 3.37220 3.38571 3.41659 3.43760 3.44296 3.45686 3.46987 3.47361 3.49778 3.50147 3.53024 3.53879 3.56548 3.58667 3.63090 3.76843 3.77908 3.82259 3.84402 3.85758 3.93164 4.00302 4.00743 4.02246 4.04008 4.04690 4.12279 4.15085 4.17768 4.18668 4.19368 4.23263 4.24960 4.29924 4.32277 4.33923 4.35034 4.35137 4.39483 4.62686 4.63736 4.64623 4.64857 4.65972 4.75645 4.81802 4.84226 4.86494 4.87370 4.87653 4.90353 5.01227 5.02427 5.04033 5.04395 5.06737 5.13149 5.14477 5.15376 5.17227 5.19776 5.21135 5.25347 5.25732 5.28231 5.29185 5.29722 5.31008 5.32461 5.35074 5.35455 5.36581 5.38297 5.38972 5.39476 5.41977 5.43507 5.45100 5.45303 5.45485 5.56235 5.57656 5.58244 5.58885 5.59090 5.60094 5.61650 5.64155 5.66311 5.68222 5.70766 5.73892 5.74475 5.78611 5.79033 5.82563 5.85256 5.90372 5.93122 6.92683 6.92768 6.95360 6.97401 6.98812 7.00463 7.00877 7.02217 7.03243 7.06386 7.08897 7.14530 14.35690 14.36365 14.37238 14.37765 14.38247 14.38436 14.39185 14.39542 14.39925 14.40930 14.41527 14.43081 14.44837 14.45359 14.46204 14.47623 14.47741 14.49952 14.66527 14.66797 14.67396 14.68251 14.68755 14.70346 15.05666 15.06143 15.06793 15.06858 15.07471 15.08321 50.00039 50.00570 50.00910 50.02113 50.06204 50.06478 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 -0.789621 0.300103 0.478076 0.486485 0.289798 0.443850 -0.744530 0.466536 -0.871426 0.430703 0.303900 0.451840 -0.794452 0.489890 -0.784034 0.295460 -0.738868 0.286291 -0.00000 2.5140 5.8421 -2.0589 6.6850 -42.7746 -42.3615 -34.6816 -6.1496 5.4960 -3.8371 -2.8353 -2.4223 5.2576 -6.1496 5.4960 -3.8371 26.4219 43.4482 -13.7054 -3.9326 15.2329 4.2692 15.9354 7.9998 -15.2297 -7.8538 -545.3667 -487.2736 -285.4236 -37.0420 25.9173 -35.9254 -21.5505 36.0528 16.5826 -148.0471 -180.3941 -126.1807 -53.3368 -3.3529 3.9167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8945251 RMSD=8.678e-09 Dipole=-2.1967458,-0.3120441,1.4122085 Quadrupole=4.3052825,-1.4620092,-2.8432733,-0.9156704,6.4481157,-0.6532251 PG=C01 [X(H12O6)] 0 -1.2944657551 -0.1308864491 1.9953798954 0 -2.1059131043 0.3243203992 2.2515612834 0 -1.4577032626 -0.4554909521 1.0829597141 0 0.0606442606 1.0118958127 1.8948819507 0 -0.9648184482 1.8871856042 -1.8631972657 0 0.1161699245 -1.8185874345 -0.4512307697 0 -1.5163917507 -1.0317449453 -0.6027593571 0 -1.3102773595 -0.2797403012 -1.207339789 0 1.7554992021 0.6838128988 -0.6763119471 0 1.6308253188 -0.2827404818 -0.5790675885 0 -2.2819583712 -1.4857266024 -0.9754211403 0 1.4855102896 1.0471574228 0.1951432808 0 -0.567761543 1.0428492984 -2.1100474799 0 0.2960328839 1.0117636291 -1.6330780517 0 0.8177372689 1.6287140079 1.7690612557 0 1.4361117812 1.4180209443 2.4793048036 0 1.0686811796 -2.0465163804 -0.4097420757 0 1.2191477402 -2.3268538211 0.5014574042