Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF16 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:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212886/Gau-20350.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212886/" 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 CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 13 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.9805 0.962 1.7484 1.7581 1.769 0.9819 0.9834 1.7062 0.9894 0.9881 0.9624 1.7242 0.9761 0.962 1.8782 1.8318 0.9618 0.9757 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 4 4 5 4 4 8 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 5 14 14 8 16 16 6 10 18 10 18 18 104.5178 101.8826 104.3166 94.7722 104.425 104.5119 104.0951 92.1396 99.4079 104.4357 105.2598 104.596 100.2677 103.5125 97.3628 102.1303 106.9842 118.3854 98.8053 106.098 120.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 13 1 7 7 9 9 1 13 1 7 7 9 9 2 4 5 6 8 10 16 2 4 5 6 8 10 16 17 15 13 17 15 17 15 17 15 13 17 15 17 15 4 6 7 5 1 4 1 4 6 7 5 1 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.4615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3044 178.7888 171.6309 172.6287 167.8344 167.9764 179.877 182.294 181.0801 186.7573 173.4983 178.024 183.5908 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 10 10 12 12 12 12 12 16 16 16 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 4 14 4 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 4 8 4 8 2 6 18 2 6 18 8 16 8 16 7.8427 118.0557 116.2233 -133.5637 -164.1615 -61.9241 79.6457 -56.9749 45.2625 -173.1678 -69.1663 35.2894 35.4317 139.8873 75.0244 -32.8959 -158.6901 -30.248 -138.1683 96.0375 71.4013 -29.3049 -32.5797 -133.2859 25.8736 130.0595 -115.9191 -72.4038 31.7821 145.8035 41.1976 -58.2473 -68.5115 -167.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 296.9865203070 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= 3.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00161 0.00216 0.00311 0.00402 0.00467 0.00537 0.00733 0.00968 0.01124 0.01533 0.01543 0.01743 0.02177 0.02415 0.03015 0.03991 0.04401 0.04861 0.05074 0.05236 0.05455 0.05486 0.05647 0.05978 0.06303 0.06546 0.06928 0.07269 0.07311 0.07551 0.08110 0.08457 0.09245 0.10019 0.11646 0.46084 0.46978 0.49228 0.49246 0.50279 0.51377 0.52670 0.55008 0.55106 0.55181 0.55782 0.63050 -5.77614472e-09 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 1.85565 1.82381 3.35905 3.37384 3.42548 1.85505 1.86060 3.33128 1.86524 1.86569 1.82405 3.35521 1.85241 1.82366 3.50096 3.43329 1.82358 1.85143 1.82351 1.83574 1.85516 1.90821 1.66736 1.92658 1.83412 1.83454 1.64504 1.89432 1.76527 1.92886 1.83565 1.72702 1.81809 1.70512 1.88476 1.59706 2.14559 1.76665 1.86216 2.16175 3.03028 3.04217 3.11093 2.98667 3.01810 2.93946 3.02420 3.17123 3.17359 3.19983 3.30514 3.02932 3.05115 3.27163 -0.26456 1.73954 1.69655 -2.58254 -2.64810 -0.86964 1.46252 -0.64198 1.13649 -2.81454 -1.30301 0.53099 0.63944 2.47343 1.08494 -0.53118 -2.80423 -0.77680 -2.39292 1.61722 1.21802 -0.51997 -0.63906 -2.37705 0.55443 2.44433 -1.78987 -1.33522 0.55468 2.60366 1.02318 -0.70951 -0.90015 -2.63283 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00008 -0.00004 -0.00012 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00010 0.00001 0.00000 -0.00002 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00006 -0.00008 0.00005 0.00002 0.00002 -0.00000 -0.00008 -0.00029 0.00009 -0.00027 0.00000 0.00012 -0.00001 0.00009 -0.00005 0.00018 -0.00006 0.00013 -0.00004 -0.00010 -0.00002 -0.00005 0.00005 -0.00006 -0.00014 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00003 -0.00013 -0.00023 -0.00013 0.00051 0.00026 0.00048 0.00023 -0.00039 -0.00021 -0.00021 -0.00048 -0.00030 -0.00031 -0.00001 -0.00000 -0.00000 0.00001 0.00028 0.00006 0.00011 0.00024 0.00002 0.00007 -0.00002 -0.00017 0.00004 -0.00011 -0.00032 -0.00034 -0.00040 0.00001 -0.00000 -0.00006 -0.00026 -0.00037 -0.00021 -0.00032 0.00001 0.00000 -0.00006 -0.00009 -0.00008 0.00001 0.00001 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00015 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00006 -0.00007 -0.00003 0.00000 0.00001 0.00006 -0.00002 0.00006 -0.00003 -0.00000 0.00005 -0.00000 0.00003 0.00001 0.00010 -0.00005 0.00002 0.00001 -0.00006 -0.00005 -0.00003 -0.00003 0.00007 -0.00002 -0.00012 -0.00001 -0.00009 0.00004 0.00002 -0.00000 0.00000 0.00008 0.00004 -0.00004 -0.00006 -0.00003 -0.00005 -0.00004 0.00000 -0.00004 -0.00000 0.00004 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00009 -0.00002 0.00005 -0.00007 0.00000 0.00008 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00000 -0.00014 -0.00013 -0.00020 0.00002 0.00003 0.00010 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00001 -0.00000 -0.00021 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00030 0.00014 -0.00030 0.00000 0.00017 -0.00001 0.00012 -0.00004 0.00028 -0.00012 0.00015 -0.00004 -0.00017 -0.00007 -0.00008 0.00002 0.00000 -0.00015 -0.00010 -0.00005 -0.00006 0.00003 0.00003 -0.00003 -0.00013 -0.00015 -0.00009 0.00046 0.00020 0.00045 0.00019 -0.00043 -0.00020 -0.00026 -0.00048 -0.00026 -0.00031 0.00002 0.00004 -0.00002 -0.00000 0.00030 -0.00003 0.00009 0.00029 -0.00005 0.00007 0.00006 -0.00015 0.00009 -0.00012 -0.00035 -0.00034 -0.00040 0.00000 0.00001 -0.00004 -0.00024 -0.00039 -0.00021 -0.00036 1.85568 1.82381 3.35891 3.37371 3.42528 1.85508 1.86062 3.33138 1.86524 1.86571 1.82406 3.35512 1.85242 1.82367 3.50096 3.43308 1.82359 1.85144 1.82352 1.83577 1.85510 1.90819 1.66734 1.92658 1.83414 1.83455 1.64502 1.89401 1.76542 1.92856 1.83566 1.72719 1.81808 1.70524 1.88472 1.59734 2.14547 1.76679 1.86213 2.16158 3.03022 3.04209 3.11096 2.98667 3.01794 2.93936 3.02415 3.17117 3.17362 3.19986 3.30511 3.02920 3.05100 3.27154 -0.26410 1.73974 1.69699 -2.58235 -2.64853 -0.86984 1.46227 -0.64246 1.13622 -2.81486 -1.30298 0.53103 0.63942 2.47343 1.08524 -0.53121 -2.80414 -0.77652 -2.39297 1.61728 1.21808 -0.52012 -0.63897 -2.37717 0.55408 2.44399 -1.79027 -1.33522 0.55469 2.60362 1.02294 -0.70989 -0.90036 -2.63319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000835 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.036922e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 13 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.982 0.9651 1.7775 1.7854 1.8127 0.9817 0.9846 1.7628 0.987 0.9873 0.9652 1.7755 0.9803 0.965 1.8526 1.8168 0.965 0.9797 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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 4 4 5 4 4 8 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 5 14 14 8 16 16 6 10 18 10 18 18 105.1804 106.2927 109.3321 95.5326 110.3851 105.0873 105.1115 94.2539 108.5364 101.1426 110.5156 105.1751 98.9507 104.1689 97.6964 107.9887 91.5047 122.9331 101.2215 106.6942 123.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 13 1 7 7 9 9 1 13 1 7 7 9 2 4 5 6 8 10 16 2 4 5 6 8 10 17 15 13 17 15 17 15 17 15 13 17 15 17 4 6 7 5 1 4 1 4 6 7 5 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.3036 178.2434 171.1234 172.9242 168.4189 173.2741 181.6978 181.8333 183.3366 189.3704 173.5675 174.8178 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 10 10 12 12 12 12 12 16 16 16 5 5 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 4 14 4 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 4 8 4 8 2 6 18 2 6 18 8 16 8 -15.1579 99.6683 97.205 -147.9688 -151.725 -49.8265 83.7963 -36.7826 65.1159 -161.2613 -74.6568 30.4233 36.6373 141.7173 62.1625 -30.4343 -160.6704 -44.5075 -137.1042 92.6597 69.7871 -29.7923 -36.6153 -136.1948 31.7664 140.0499 -102.552 -76.5026 31.7808 149.1789 58.6239 -40.6517 -51.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146772032 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:-.977,-2.1819,-.5865;-.3509,-1.5732,-1.0323;-.4443,-2.9488,-.3548;-.5611,.6594,1.5564;-1.2478,-1.3675,.9368;.1912,.4714,-1.6039;-.7517,1.839,-1.2145;-.5618,1.7966,-.2457;2.3773,.3208,.522;1.9227,.0446,-.2965;-1.6609,1.5343,-1.2955;2.3659,-.4672,1.0737;-1.3797,-.8917,1.7873;-2.3182,-.6825,1.805;-.0653,1.4876,1.3763;.8362,1.1741,1.1736;.7477,-.3457,-1.6465;1.0491,-.416,-2.5579; 0.000000 0.980477 0.000000 0.962045 1.536158 0.000000 3.582969 3.424906 4.084721 0.000000 1.748385 2.173509 2.194139 2.227953 0.000000 3.072453 2.191127 3.696134 3.254002 3.450712 0.000000 4.075883 3.440506 4.874012 3.017488 3.893025 1.706191 0.000000 4.014613 3.466849 4.748067 2.130872 3.446803 2.041565 0.988121 0.000000 4.329410 3.666903 4.406835 3.133462 4.020432 3.053010 3.887220 3.377189 0.000000 3.667417 2.885834 3.816578 3.159145 3.683371 2.211208 3.348847 3.040520 0.976134 0.000000 3.844557 3.382626 4.739496 3.179375 3.684338 2.157617 0.962364 1.542433 4.591624 4.007443 0.000000 4.107468 3.610987 4.011943 3.173211 3.726663 3.574825 4.502576 3.928959 0.962016 1.528298 5.082735 0.000000 2.731540 3.077806 3.113660 1.768990 0.983406 3.978161 4.106284 3.468272 4.145583 4.015517 3.932986 3.836463 0.000000 3.125051 3.565655 3.648597 2.224827 1.539070 4.387359 4.234227 3.665505 4.969936 4.788531 3.867704 4.745703 0.961752 0.000000 4.260158 3.905332 4.777188 0.981902 3.121391 3.159137 2.703110 1.724219 2.838541 2.971954 3.112415 3.134203 2.749097 3.157295 0.000000 4.201004 3.717924 4.579698 1.537512 3.295311 2.936685 2.943836 2.087155 1.878167 2.148778 3.530150 2.245814 3.091022 3.714291 0.975746 0.000000 2.733147 1.758117 3.140909 3.602951 3.420450 0.989436 2.684654 2.875106 2.793243 1.831820 3.075489 3.167449 4.076090 4.628776 3.627545 3.204730 0.000000 3.333149 2.371986 3.673989 4.547101 4.288782 1.559976 3.183191 3.582872 3.434043 2.467650 3.569511 3.863251 5.000537 5.517600 4.510378 4.061717 0.962502 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:2.121,-1.2436,-.0334;1.1794,-1.5162,-.0111;2.4304,-1.5158,-.9027;.156,1.7521,.0097;1.9895,.4961,-.1465;-.8333,-1.2426,.8106;-1.2183,-.0674,1.986;-1.0954,.7011,1.3772;-1.5993,-.025,-1.8822;-1.2856,-.7382,-1.2943;-.4483,-.0438,2.5627;-.8735,.1056,-2.5;1.8882,1.472,-.2142;2.3051,1.8147,.5818;-.8169,1.8381,.1113;-1.171,1.2992,-.621;-.5585,-1.7792,.026;-.883,-2.6712,.1859; 1.5485616 1.3576452 1.2041462 -19.12931 -19.12424 -19.12339 -19.12291 -19.12152 -19.11167 -1.03012 -1.01830 -1.01409 -1.01261 -1.00145 -0.99238 -0.54583 -0.53407 -0.53005 -0.52849 -0.52575 -0.51995 -0.43284 -0.42592 -0.40637 -0.39905 -0.39201 -0.37767 -0.33036 -0.32480 -0.32408 -0.32207 -0.32158 -0.31257 0.00789 0.05377 0.05545 0.05901 0.08812 0.10358 0.11631 0.12077 0.12484 0.14656 0.15460 0.15639 0.16492 0.16922 0.17535 0.18654 0.18940 0.21288 0.21370 0.21907 0.23628 0.23850 0.24363 0.25566 0.25956 0.26271 0.27311 0.28179 0.29457 0.29586 0.34545 0.36260 0.40002 0.41553 0.43969 0.46606 0.49786 0.51631 0.53073 0.53821 0.54202 0.56628 0.58102 0.58925 0.62171 0.64190 0.64795 0.65468 0.91527 0.94193 0.94383 0.96060 0.98649 0.99587 1.00911 1.02023 1.02521 1.03777 1.04830 1.05706 1.07578 1.08859 1.09258 1.09753 1.12227 1.13458 1.22770 1.23546 1.25615 1.27843 1.27972 1.29461 1.30918 1.32533 1.34556 1.35952 1.38916 1.39973 1.41254 1.41835 1.44043 1.46213 1.50567 1.51785 1.56389 1.59415 1.60733 1.62792 1.63607 1.67741 1.72115 1.73162 1.74886 1.76101 1.81060 1.82032 2.01467 2.02021 2.03423 2.04391 2.06507 2.26034 2.29437 2.32029 2.34884 2.35454 2.40876 2.44994 2.57881 2.59343 2.61836 2.63902 2.65044 2.69817 2.72449 2.73856 2.75317 2.77472 2.80405 2.82573 3.06111 3.07671 3.08587 3.09802 3.11370 3.12850 3.13171 3.13731 3.15203 3.17172 3.18475 3.20616 3.29665 3.31197 3.31473 3.34210 3.34444 3.36741 3.67580 3.68669 3.69663 3.72755 3.74310 3.77479 3.89976 3.90777 3.91641 3.92232 3.93941 3.95288 4.99497 5.00283 5.01426 5.03431 5.04824 5.05443 5.35409 5.38805 5.40967 5.41877 5.45865 5.47323 5.64670 5.66305 5.66895 5.68054 5.69139 5.74606 49.88045 49.88527 49.89271 49.92268 49.93065 49.97625 1-A. 4.0265 -4.7727 0.1912 6.2473 -51.2567 -40.2210 -36.6867 5.9895 -0.2214 4.6110 -8.5352 2.5005 6.0347 5.9895 -0.2214 4.6110 22.9265 -46.2417 -2.2605 1.4886 -3.5761 1.2329 25.8165 -1.0368 3.7132 18.2816 -609.1621 -432.0304 -305.5620 16.7355 -21.4553 56.1857 11.6498 6.7941 0.6850 -167.9069 -198.7204 -132.4715 37.8388 2.6107 -6.7594 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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; 0.000000 0.981970 0.000000 0.965119 1.546628 0.000000 3.531470 3.426329 3.964055 0.000000 1.777534 2.259040 2.286244 2.223746 0.000000 3.179778 2.291336 3.785998 3.382991 3.589190 0.000000 4.278750 3.617300 5.015635 3.056405 3.979878 1.762835 0.000000 4.101148 3.544756 4.758312 2.158329 3.491342 2.101882 0.987281 0.000000 3.926467 3.333788 3.866953 3.183681 3.988156 3.065279 3.895871 3.381200 0.000000 3.326653 2.580444 3.383551 3.245613 3.692997 2.230030 3.387652 3.075086 0.980253 0.000000 4.269544 3.753443 5.116526 3.251590 3.869714 2.285762 0.965248 1.550009 4.650825 4.103980 0.000000 3.729389 3.322221 3.450667 3.414433 3.852706 3.676437 4.630926 4.071046 0.965041 1.544485 5.289587 0.000000 2.760749 3.164964 3.205807 1.812686 0.984585 4.109111 4.117238 3.475248 4.288759 4.166173 3.971174 4.196134 0.000000 3.181072 3.599299 3.792096 2.333054 1.548567 4.376364 4.144288 3.620383 5.066246 4.851987 3.779253 5.068024 0.964999 0.000000 4.155111 3.842107 4.559559 0.981652 3.102228 3.255513 2.754018 1.775500 2.822714 3.001468 3.187529 3.278258 2.790882 3.263853 0.000000 3.923176 3.506654 4.175305 1.547372 3.213022 3.003104 2.996074 2.139674 1.852629 2.159293 3.606434 2.345269 3.137521 3.788646 0.979734 0.000000 2.763129 1.785360 3.187722 3.740261 3.584205 0.987043 2.733897 2.921493 2.781524 1.816818 3.220170 3.226354 4.264694 4.666971 3.701539 3.235443 0.000000 3.410228 2.447835 3.784071 4.688480 4.455712 1.566082 3.254501 3.647113 3.453272 2.487073 3.721197 3.907484 5.181243 5.531240 4.598599 4.116287 0.964961 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:1.5808,-1.7284,.4057;.6028,-1.6993,.4889;1.7516,-2.2564,-.3839;.7333,1.5722,-.5212;2.107,-.0548,.1197;-1.304,-.5863,1.1021;-1.3948,1.0962,1.6203;-.9569,1.467,.8169;-1.2748,-.4365,-1.9594;-1.2699,-.9143,-1.1035;-.7753,1.2596,2.3422;-.6014,-.8733,-2.4952;2.3488,.8786,-.0797;2.6562,1.2445,.7587;-.1818,1.8582,-.7318;-.5508,1.1162,-1.2544;-1.1582,-1.4417,.6315;-1.7514,-2.0857,1.037; 1.5128268 1.3606800 1.1862936 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= 3.07D-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 1.58414635e+00 -1.87773407e+00 7.52400415e-02 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 -0.002519000 0.000005959 0.000505430 0.002052598 0.001920617 -0.001611658 0.001181213 -0.003399959 0.000593005 -0.000901687 -0.001306325 0.000870372 0.000088823 -0.001243280 -0.001823605 0.000024354 0.000801627 -0.000415339 0.000750136 0.001634775 -0.001289603 0.000249483 0.000137299 0.001424143 0.000978068 0.002929412 0.000860469 -0.002029206 -0.000904400 -0.003460809 -0.003345875 -0.000163717 -0.001056470 0.001154278 -0.002672326 0.002648159 0.001608069 0.000572550 0.001986591 -0.003653743 0.000493552 0.000973807 -0.000270118 0.002742624 0.001192562 0.002703559 -0.000426687 -0.000346774 0.000750483 -0.000470398 0.001476231 0.001178564 -0.000651324 -0.002526515 0.003653743 0.001669957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877941532257 -458.877942337456 -0.000000805199 -458.877942334423 0.000000003032 -458.877942348626 -0.000000014203 -458.877942348763 -0.000000000137 -458.877942348776 -0.000000000013 -458.877942349 6 4.572880387569e+02 -1.674545487561e+03 4.635439268419e+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) PT9491.200S Fri Sep 30 02:45:19 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 -0.731044 0.425522 0.312979 0.421370 0.416235 0.427884 -0.726594 0.412159 -0.689556 0.386798 0.310817 0.304581 -0.732543 0.310306 -0.799882 0.376404 -0.765386 0.339952 -0.00000 -19.13165 -19.12501 -19.12386 -19.12368 -19.12203 -19.11169 -1.02797 -1.01600 -1.01237 -1.01078 -1.00151 -0.99160 -0.54762 -0.53330 -0.53053 -0.52959 -0.52626 -0.51951 -0.43302 -0.42336 -0.40379 -0.39545 -0.38974 -0.37605 -0.33203 -0.32516 -0.32477 -0.32185 -0.32145 -0.31247 0.00707 0.05094 0.05346 0.06187 0.08613 0.10408 0.11786 0.11920 0.12537 0.14769 0.15412 0.15634 0.16421 0.16745 0.17588 0.18382 0.18555 0.20071 0.21212 0.21399 0.23725 0.24154 0.24803 0.25294 0.25683 0.26323 0.27206 0.27921 0.28676 0.29038 0.32490 0.34477 0.39395 0.42676 0.43252 0.46710 0.48366 0.51453 0.52335 0.53766 0.54262 0.56777 0.58028 0.59811 0.61857 0.62313 0.63802 0.65168 0.92528 0.94189 0.94726 0.95620 0.97987 1.00458 1.00765 1.01886 1.03476 1.04147 1.05324 1.05651 1.07123 1.07809 1.08152 1.08432 1.11374 1.11731 1.23582 1.24479 1.25731 1.26925 1.27324 1.28471 1.29607 1.32048 1.33678 1.35272 1.37763 1.38687 1.40601 1.43340 1.44769 1.46544 1.49307 1.52872 1.56827 1.58683 1.61768 1.63175 1.64276 1.66804 1.71930 1.73531 1.74239 1.75294 1.80596 1.82082 2.01675 2.02098 2.03200 2.03796 2.06137 2.22253 2.27951 2.29527 2.31717 2.34704 2.38706 2.42877 2.54562 2.57271 2.58733 2.60143 2.60772 2.69122 2.70489 2.71642 2.74060 2.74852 2.78417 2.81701 3.06444 3.07470 3.08431 3.09565 3.10524 3.12142 3.13213 3.13849 3.14840 3.17128 3.18324 3.20249 3.29734 3.30643 3.31481 3.32724 3.33387 3.35270 3.68242 3.68971 3.70610 3.72031 3.72813 3.75701 3.88744 3.90069 3.90891 3.91279 3.92910 3.93377 4.98653 4.99608 5.01116 5.02101 5.03204 5.05169 5.34193 5.37128 5.39650 5.40223 5.45463 5.46719 5.63479 5.64511 5.66108 5.66499 5.69289 5.73439 49.87324 49.87697 49.89094 49.91338 49.93063 49.96123 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 -0.713973 0.411050 0.309114 0.414534 0.404292 0.407081 -0.715941 0.398313 -0.701273 0.387165 0.311805 0.308601 -0.723035 0.310313 -0.802174 0.392905 -0.745208 0.346431 -0.00000 6.05931648e-01 -2.15384382e+00 1.06784959e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5401 -5.4745 2.7142 6.3015 -49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138 -6.9220 1.2702 5.6519 7.3786 -2.3578 9.6138 2.7346 -39.8843 11.5380 0.8356 -12.8265 14.9069 12.9442 -6.2390 5.9869 24.4980 -614.3274 -485.5740 -300.5973 34.2445 16.3793 35.2902 38.8211 -22.9456 37.4189 -155.7508 -183.4451 -130.1225 6.4729 -17.6356 17.7240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779423 8.243E-9 7.978E-6 4.8533896,-4.7118566,-0.141533,-8.9123946,-0.554749,-2.0361697 C01 [X(H12O6)] -0.40129 -1.872099 -1.5750273 -0.000003428 -0.000004385 0.000016951 0.000003618 0.000010604 -0.000011191 0.000003843 -0.000003367 -0.000001155 -0.000005072 -0.000009463 0.000008604 0.000007371 -0.000007260 -0.000007351 -0.000003562 0.000000224 -0.000004806 -0.000010610 0.000007934 -0.000000516 0.000000303 0.000000183 0.000004967 -0.000000922 0.000004045 -0.000011411 -0.000002455 -0.000000846 -0.000020096 -0.000007446 -0.000003531 0.000003034 0.000003579 0.000000446 -0.000005214 0.000013237 0.000004916 0.000013922 0.000003512 0.000003716 0.000007359 0.000004912 0.000007073 -0.000010005 0.000008933 -0.000002010 0.000000722 -0.000009420 -0.000007838 0.000024280 -0.000006393 -0.000000440 -0.000008093 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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; Gaussian 16 GINC-CIBELES2-215 LAMSABHI Optimization 6Agua-solo CONF16 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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; Optimization 6Agua-solo CONF16 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/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 13 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.982 0.9651 1.7775 1.7854 1.8127 0.9817 0.9846 1.7628 0.987 0.9873 0.9652 1.7755 0.9803 0.965 1.8526 1.8168 0.965 0.9797 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|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 4 4 5 4 4 8 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 5 14 14 8 16 16 6 10 18 10 18 18 105.1804 106.2927 109.3321 95.5326 110.3851 105.0873 105.1115 94.2539 108.5364 101.1426 110.5156 105.1751 98.9507 104.1689 97.6964 107.9887 91.5047 122.9331 101.2215 106.6942 123.859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 13 1 7 7 9 9 1 13 1 7 7 9 9 2 4 5 6 8 10 16 2 4 5 6 8 10 16 17 15 13 17 15 17 15 17 15 13 17 15 17 15 4 6 7 5 1 4 1 4 6 7 5 1 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.6225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3036 178.2434 171.1234 172.9242 168.4189 173.2741 181.6978 181.8333 183.3366 189.3704 173.5675 174.8178 187.4503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 10 10 12 12 12 12 12 16 16 16 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 15 15 15 15 4 14 4 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 4 8 4 8 2 6 18 2 6 18 8 16 8 16 -15.1579 99.6683 97.205 -147.9688 -151.725 -49.8265 83.7963 -36.7826 65.1159 -161.2613 -74.6568 30.4233 36.6373 141.7173 62.1625 -30.4343 -160.6704 -44.5075 -137.1042 92.6597 69.7871 -29.7923 -36.6153 -136.1948 31.7664 140.0499 -102.552 -76.5026 31.7808 149.1789 58.6239 -40.6517 -51.5745 -150.8501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00087 0.00140 0.00145 0.00176 0.00235 0.00293 0.00365 0.00423 0.00521 0.00602 0.00707 0.00863 0.00930 0.00969 0.01128 0.01167 0.01183 0.01261 0.01270 0.01431 0.01462 0.01564 0.01637 0.01643 0.01715 0.01808 0.01935 0.01985 0.02245 0.04419 0.05226 0.05459 0.06162 0.06519 0.06575 0.41965 0.42279 0.43814 0.44598 0.45267 0.46092 0.46789 0.52671 0.52674 0.52682 0.52726 0.52775 Angle between quadratic step and forces= 65.94 degrees. 1 2 0.00074482 0.00000039 0.00000034 0.00000009 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 1.85565 1.82381 3.35905 3.37384 3.42548 1.85505 1.86060 3.33128 1.86524 1.86569 1.82405 3.35521 1.85241 1.82366 3.50096 3.43329 1.82358 1.85143 1.82351 1.83574 1.85516 1.90821 1.66736 1.92658 1.83412 1.83454 1.64504 1.89432 1.76527 1.92886 1.83565 1.72702 1.81809 1.70512 1.88476 1.59706 2.14559 1.76665 1.86216 2.16175 3.03028 3.04217 3.11093 2.98667 3.01810 2.93946 3.02420 3.17123 3.17359 3.19983 3.30514 3.02932 3.05115 3.27163 -0.26456 1.73954 1.69655 -2.58254 -2.64810 -0.86964 1.46252 -0.64198 1.13649 -2.81454 -1.30301 0.53099 0.63944 2.47343 1.08494 -0.53118 -2.80423 -0.77680 -2.39292 1.61722 1.21802 -0.51997 -0.63906 -2.37705 0.55443 2.44433 -1.78987 -1.33522 0.55468 2.60366 1.02318 -0.70951 -0.90015 -2.63283 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00035 0.00020 -0.00098 -0.00001 0.00008 0.00001 0.00040 0.00093 0.00020 -0.00031 0.00039 -0.00003 -0.00088 -0.00017 -0.00009 -0.00010 -0.00010 -0.00012 -0.00015 -0.00011 -0.00032 -0.00029 -0.00011 0.00001 -0.00001 0.00005 0.00015 -0.00129 -0.00232 -0.00123 -0.00227 0.00011 0.00061 -0.00068 0.00056 0.00107 -0.00023 0.00024 0.00032 -0.00032 -0.00024 -0.00006 -0.00045 0.00034 0.00020 -0.00019 0.00060 -0.00019 -0.00034 -0.00004 -0.00020 -0.00103 -0.00004 -0.00016 -0.00054 0.00045 0.00032 0.00117 0.00075 0.00143 0.00101 0.00005 0.00000 -0.00041 -0.00058 -0.00050 0.00006 0.00005 0.00043 -0.00001 0.00002 0.00000 -0.00014 0.00005 0.00000 0.00020 -0.00084 0.00001 0.00000 0.00002 0.00001 -0.00059 0.00073 -0.00051 -0.00034 0.00002 0.00002 -0.00028 -0.00035 0.00020 -0.00098 -0.00001 0.00008 0.00001 0.00040 0.00093 0.00020 -0.00031 0.00039 -0.00003 -0.00088 -0.00017 -0.00009 -0.00010 -0.00010 -0.00012 -0.00015 -0.00011 -0.00032 -0.00029 -0.00011 0.00001 -0.00001 0.00005 0.00015 -0.00129 -0.00232 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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.003545 0.000745 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.438924e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.8420904393 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) -0.0144136342 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981970 0.000000 0.965119 1.546628 0.000000 3.531470 3.426329 3.964055 0.000000 1.777534 2.259040 2.286244 2.223746 0.000000 3.179778 2.291336 3.785998 3.382991 3.589190 0.000000 4.278750 3.617300 5.015635 3.056405 3.979878 1.762835 0.000000 4.101148 3.544756 4.758312 2.158329 3.491342 2.101882 0.987281 0.000000 3.926467 3.333788 3.866953 3.183681 3.988156 3.065279 3.895871 3.381200 0.000000 3.326653 2.580444 3.383551 3.245613 3.692997 2.230030 3.387652 3.075086 0.980253 0.000000 4.269544 3.753443 5.116526 3.251590 3.869714 2.285762 0.965248 1.550009 4.650825 4.103980 0.000000 3.729389 3.322221 3.450667 3.414433 3.852706 3.676437 4.630926 4.071046 0.965041 1.544485 5.289587 0.000000 2.760749 3.164964 3.205807 1.812686 0.984585 4.109111 4.117238 3.475248 4.288759 4.166173 3.971174 4.196134 0.000000 3.181072 3.599299 3.792096 2.333054 1.548567 4.376364 4.144288 3.620383 5.066246 4.851987 3.779253 5.068024 0.964999 0.000000 4.155111 3.842107 4.559559 0.981652 3.102228 3.255513 2.754018 1.775500 2.822714 3.001468 3.187529 3.278258 2.790882 3.263853 0.000000 3.923176 3.506654 4.175305 1.547372 3.213022 3.003104 2.996074 2.139674 1.852629 2.159293 3.606434 2.345269 3.137521 3.788646 0.979734 0.000000 2.763129 1.785360 3.187722 3.740261 3.584205 0.987043 2.733897 2.921493 2.781524 1.816818 3.220170 3.226354 4.264694 4.666971 3.701539 3.235443 0.000000 3.410228 2.447835 3.784071 4.688480 4.455712 1.566082 3.254501 3.647113 3.453272 2.487073 3.721197 3.907484 5.181243 5.531240 4.598599 4.116287 0.964961 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:1.5808,-1.7284,.4057;.6028,-1.6993,.4889;1.7516,-2.2564,-.3839;.7333,1.5722,-.5212;2.107,-.0548,.1197;-1.304,-.5863,1.1021;-1.3948,1.0962,1.6203;-.9569,1.467,.8169;-1.2748,-.4365,-1.9594;-1.2699,-.9143,-1.1035;-.7753,1.2596,2.3422;-.6014,-.8733,-2.4952;2.3488,.8786,-.0797;2.6562,1.2445,.7587;-.1818,1.8582,-.7318;-.5508,1.1162,-1.2544;-1.1582,-1.4417,.6315;-1.7514,-2.0857,1.037; 1.5128268 1.3606800 1.1862936 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= 3.07D-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 -458.877942348781 -458.877942349 1 4.572880350091e+02 -1.674545475317e+03 4.635439183455e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.51D+01 1.49D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.18D-01 1.68D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.87D-03 1.77D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.03D-05 7.15D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.16D-08 2.11D-05. 24 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 5.09D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.20D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 297 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.556 1.312 65.366 -0.681 0.834 64.375 58.945 1.451 60.338 -0.675 1.354 60.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1478.900S Fri Sep 30 02:48:47 2022 -19.13165 -19.12501 -19.12386 -19.12368 -19.12203 -19.11169 -1.02797 -1.01600 -1.01237 -1.01078 -1.00151 -0.99160 -0.54762 -0.53330 -0.53053 -0.52959 -0.52626 -0.51951 -0.43302 -0.42336 -0.40379 -0.39545 -0.38974 -0.37605 -0.33203 -0.32516 -0.32477 -0.32185 -0.32145 -0.31247 0.00707 0.05094 0.05346 0.06187 0.08613 0.10408 0.11786 0.11920 0.12537 0.14769 0.15412 0.15634 0.16421 0.16745 0.17588 0.18382 0.18555 0.20071 0.21212 0.21399 0.23725 0.24154 0.24803 0.25294 0.25683 0.26323 0.27206 0.27921 0.28676 0.29038 0.32490 0.34477 0.39395 0.42676 0.43252 0.46710 0.48366 0.51453 0.52335 0.53766 0.54262 0.56777 0.58028 0.59811 0.61857 0.62313 0.63802 0.65168 0.92528 0.94189 0.94726 0.95620 0.97987 1.00458 1.00765 1.01886 1.03476 1.04147 1.05324 1.05651 1.07123 1.07809 1.08152 1.08432 1.11374 1.11731 1.23582 1.24479 1.25731 1.26925 1.27324 1.28471 1.29607 1.32048 1.33678 1.35272 1.37763 1.38687 1.40601 1.43340 1.44769 1.46544 1.49307 1.52872 1.56827 1.58683 1.61768 1.63175 1.64276 1.66804 1.71930 1.73531 1.74239 1.75294 1.80596 1.82082 2.01675 2.02098 2.03200 2.03796 2.06137 2.22253 2.27951 2.29527 2.31717 2.34704 2.38706 2.42877 2.54562 2.57271 2.58733 2.60143 2.60772 2.69122 2.70489 2.71642 2.74060 2.74852 2.78417 2.81701 3.06444 3.07470 3.08431 3.09565 3.10524 3.12142 3.13213 3.13849 3.14840 3.17128 3.18324 3.20249 3.29734 3.30643 3.31481 3.32724 3.33387 3.35270 3.68242 3.68971 3.70610 3.72031 3.72813 3.75701 3.88744 3.90069 3.90891 3.91279 3.92910 3.93377 4.98653 4.99608 5.01116 5.02101 5.03204 5.05169 5.34193 5.37128 5.39650 5.40223 5.45463 5.46719 5.63479 5.64511 5.66108 5.66499 5.69289 5.73439 49.87324 49.87697 49.89094 49.91338 49.93063 49.96123 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 -0.713973 0.411050 0.309114 0.414534 0.404292 0.407081 -0.715941 0.398313 -0.701273 0.387165 0.311805 0.308601 -0.723035 0.310313 -0.802174 0.392905 -0.745208 0.346431 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.006190 -0.005823 -0.005507 -0.008430 0.005266 0.008304 -0.00000 6.05931561e-01 -2.15384386e+00 1.06784962e+00 6.35558223e+01 1.31214055e+00 6.53663523e+01 -6.81495037e-01 8.34134669e-01 6.43745510e+01 -13.5207 -6.7761 0.0006 0.0007 0.0009 13.1325 27.0669 42.0442 52.9969 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 26.8601 41.3863 52.8160 64.4633 87.0320 184.0402 195.3900 199.8153 205.1689 218.3270 222.6855 232.4600 240.4840 247.5540 258.9063 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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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; 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 CONF16 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 30 294.8420904393 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) -0.0144136342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981970 0.000000 0.965119 1.546628 0.000000 3.531470 3.426329 3.964055 0.000000 1.777534 2.259040 2.286244 2.223746 0.000000 3.179778 2.291336 3.785998 3.382991 3.589190 0.000000 4.278750 3.617300 5.015635 3.056405 3.979878 1.762835 0.000000 4.101148 3.544756 4.758312 2.158329 3.491342 2.101882 0.987281 0.000000 3.926467 3.333788 3.866953 3.183681 3.988156 3.065279 3.895871 3.381200 0.000000 3.326653 2.580444 3.383551 3.245613 3.692997 2.230030 3.387652 3.075086 0.980253 0.000000 4.269544 3.753443 5.116526 3.251590 3.869714 2.285762 0.965248 1.550009 4.650825 4.103980 0.000000 3.729389 3.322221 3.450667 3.414433 3.852706 3.676437 4.630926 4.071046 0.965041 1.544485 5.289587 0.000000 2.760749 3.164964 3.205807 1.812686 0.984585 4.109111 4.117238 3.475248 4.288759 4.166173 3.971174 4.196134 0.000000 3.181072 3.599299 3.792096 2.333054 1.548567 4.376364 4.144288 3.620383 5.066246 4.851987 3.779253 5.068024 0.964999 0.000000 4.155111 3.842107 4.559559 0.981652 3.102228 3.255513 2.754018 1.775500 2.822714 3.001468 3.187529 3.278258 2.790882 3.263853 0.000000 3.923176 3.506654 4.175305 1.547372 3.213022 3.003104 2.996074 2.139674 1.852629 2.159293 3.606434 2.345269 3.137521 3.788646 0.979734 0.000000 2.763129 1.785360 3.187722 3.740261 3.584205 0.987043 2.733897 2.921493 2.781524 1.816818 3.220170 3.226354 4.264694 4.666971 3.701539 3.235443 0.000000 3.410228 2.447835 3.784071 4.688480 4.455712 1.566082 3.254501 3.647113 3.453272 2.487073 3.721197 3.907484 5.181243 5.531240 4.598599 4.116287 0.964961 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:1.5808,-1.7284,.4057;.6028,-1.6993,.4889;1.7516,-2.2564,-.3839;.7333,1.5722,-.5212;2.107,-.0548,.1197;-1.304,-.5863,1.1021;-1.3948,1.0962,1.6203;-.9569,1.467,.8169;-1.2748,-.4365,-1.9594;-1.2699,-.9143,-1.1035;-.7753,1.2596,2.3422;-.6014,-.8733,-2.4952;2.3488,.8786,-.0797;2.6562,1.2445,.7587;-.1818,1.8582,-.7318;-.5508,1.1162,-1.2544;-1.1582,-1.4417,.6315;-1.7514,-2.0857,1.037; 1.5128268 1.3606800 1.1862936 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= 3.07D-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 -458.877942348779 -458.877942349 1 4.572880405935e+02 -1.674545477142e+03 4.635439145856e+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. PT47.700S Fri Sep 30 02:48:53 2022 -19.13165 -19.12501 -19.12386 -19.12368 -19.12203 -19.11169 -1.02797 -1.01600 -1.01237 -1.01078 -1.00151 -0.99160 -0.54762 -0.53330 -0.53053 -0.52959 -0.52626 -0.51951 -0.43302 -0.42336 -0.40379 -0.39545 -0.38974 -0.37605 -0.33203 -0.32516 -0.32477 -0.32185 -0.32145 -0.31247 0.00707 0.05094 0.05346 0.06187 0.08613 0.10408 0.11786 0.11920 0.12537 0.14769 0.15412 0.15634 0.16421 0.16745 0.17588 0.18382 0.18555 0.20071 0.21212 0.21399 0.23725 0.24154 0.24803 0.25294 0.25683 0.26323 0.27206 0.27921 0.28676 0.29038 0.32490 0.34477 0.39395 0.42676 0.43252 0.46710 0.48366 0.51453 0.52335 0.53766 0.54262 0.56777 0.58028 0.59811 0.61857 0.62313 0.63802 0.65168 0.92528 0.94189 0.94726 0.95620 0.97987 1.00458 1.00765 1.01886 1.03476 1.04147 1.05324 1.05651 1.07123 1.07809 1.08152 1.08432 1.11374 1.11731 1.23582 1.24479 1.25731 1.26925 1.27324 1.28471 1.29607 1.32048 1.33678 1.35272 1.37763 1.38687 1.40601 1.43340 1.44769 1.46544 1.49307 1.52872 1.56827 1.58683 1.61768 1.63175 1.64276 1.66804 1.71930 1.73531 1.74239 1.75294 1.80596 1.82082 2.01675 2.02098 2.03200 2.03796 2.06137 2.22253 2.27951 2.29527 2.31717 2.34704 2.38706 2.42877 2.54562 2.57271 2.58733 2.60143 2.60772 2.69122 2.70489 2.71642 2.74060 2.74852 2.78417 2.81701 3.06444 3.07470 3.08431 3.09565 3.10524 3.12142 3.13213 3.13849 3.14840 3.17128 3.18324 3.20249 3.29734 3.30643 3.31481 3.32724 3.33387 3.35270 3.68242 3.68971 3.70610 3.72031 3.72813 3.75701 3.88744 3.90069 3.90891 3.91279 3.92910 3.93377 4.98653 4.99608 5.01116 5.02101 5.03204 5.05169 5.34193 5.37128 5.39650 5.40223 5.45463 5.46719 5.63479 5.64511 5.66108 5.66499 5.69289 5.73439 49.87324 49.87697 49.89094 49.91338 49.93063 49.96123 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 -0.713973 0.411050 0.309114 0.414534 0.404292 0.407081 -0.715941 0.398313 -0.701273 0.387165 0.311805 0.308601 -0.723035 0.310313 -0.802174 0.392905 -0.745208 0.346431 -0.00000 1.5401 -5.4745 2.7142 6.3015 -49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138 -6.9220 1.2702 5.6519 7.3786 -2.3578 9.6138 2.7346 -39.8843 11.5380 0.8356 -12.8265 14.9069 12.9442 -6.2390 5.9869 24.4980 -614.3273 -485.5740 -300.5972 34.2445 16.3793 35.2902 38.8211 -22.9456 37.4189 -155.7508 -183.4451 -130.1225 6.4729 -17.6356 17.7240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779423 RMSD=1.515e-09 Dipole=-0.4012899,-1.8720991,-1.5750272 Quadrupole=4.8533902,-4.711857,-0.1415332,-8.9123948,-0.5547492,-2.0361693 PG=C01 [X(H12O6)] 0 -0.6626211907 -2.2595260876 -0.3774103349 0 -0.1569502616 -1.6124004949 -0.9157325735 0 -0.0048666189 -2.8864621154 -0.0521967048 0 -0.6145436138 0.6624731322 1.6052368619 0 -1.3364353724 -1.3497468029 0.9929557403 0 0.1375056467 0.5238881749 -1.6901910882 0 -0.7639689385 1.9448751333 -1.1650929491 0 -0.5612686101 1.8367386723 -0.2049142737 0 2.3090462826 0.1717333496 0.4443656211 0 1.8433664795 -0.071693721 -0.3831499284 0 -1.7133204766 1.787662258 -1.2407204737 0 2.4535839894 -0.6629863988 0.9065946296 0 -1.6525518949 -0.8157753346 1.7573856929 0 -2.5724117144 -0.6053626424 1.5553751408 0 -0.0189181766 1.4238745308 1.4345364186 0 0.8349286643 1.0103070666 1.1900225948 0 0.6885779666 -0.2912474353 -1.768461792 0 0.9621317452 -0.35331203 -2.6917525616 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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; 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 CONF16 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 30 294.8420904393 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) -0.0144136342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981970 0.000000 0.965119 1.546628 0.000000 3.531470 3.426329 3.964055 0.000000 1.777534 2.259040 2.286244 2.223746 0.000000 3.179778 2.291336 3.785998 3.382991 3.589190 0.000000 4.278750 3.617300 5.015635 3.056405 3.979878 1.762835 0.000000 4.101148 3.544756 4.758312 2.158329 3.491342 2.101882 0.987281 0.000000 3.926467 3.333788 3.866953 3.183681 3.988156 3.065279 3.895871 3.381200 0.000000 3.326653 2.580444 3.383551 3.245613 3.692997 2.230030 3.387652 3.075086 0.980253 0.000000 4.269544 3.753443 5.116526 3.251590 3.869714 2.285762 0.965248 1.550009 4.650825 4.103980 0.000000 3.729389 3.322221 3.450667 3.414433 3.852706 3.676437 4.630926 4.071046 0.965041 1.544485 5.289587 0.000000 2.760749 3.164964 3.205807 1.812686 0.984585 4.109111 4.117238 3.475248 4.288759 4.166173 3.971174 4.196134 0.000000 3.181072 3.599299 3.792096 2.333054 1.548567 4.376364 4.144288 3.620383 5.066246 4.851987 3.779253 5.068024 0.964999 0.000000 4.155111 3.842107 4.559559 0.981652 3.102228 3.255513 2.754018 1.775500 2.822714 3.001468 3.187529 3.278258 2.790882 3.263853 0.000000 3.923176 3.506654 4.175305 1.547372 3.213022 3.003104 2.996074 2.139674 1.852629 2.159293 3.606434 2.345269 3.137521 3.788646 0.979734 0.000000 2.763129 1.785360 3.187722 3.740261 3.584205 0.987043 2.733897 2.921493 2.781524 1.816818 3.220170 3.226354 4.264694 4.666971 3.701539 3.235443 0.000000 3.410228 2.447835 3.784071 4.688480 4.455712 1.566082 3.254501 3.647113 3.453272 2.487073 3.721197 3.907484 5.181243 5.531240 4.598599 4.116287 0.964961 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:1.5808,-1.7284,.4057;.6028,-1.6993,.4889;1.7516,-2.2564,-.3839;.7333,1.5722,-.5212;2.107,-.0548,.1197;-1.304,-.5863,1.1021;-1.3948,1.0962,1.6203;-.9569,1.467,.8169;-1.2748,-.4365,-1.9594;-1.2699,-.9143,-1.1035;-.7753,1.2596,2.3422;-.6014,-.8733,-2.4952;2.3488,.8786,-.0797;2.6562,1.2445,.7587;-.1818,1.8582,-.7318;-.5508,1.1162,-1.2544;-1.1582,-1.4417,.6315;-1.7514,-2.0857,1.037; 1.5128268 1.3606800 1.1862936 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= 3.07D-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 -458.877942348778 -458.877942349 1 4.572880405935e+02 -1.674545477142e+03 4.635439145856e+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 7.7924 159.11 0.0264 0.000 30 31 0.69230 -458.591577526 2 Singlet-A 7.9482 155.99 0.0381 0.000 27 31 -0.12885 28 31 -0.11907 29 31 0.65544 3 Singlet-A 8.0053 154.88 0.1039 0.000 27 31 0.13755 28 31 0.64516 29 31 0.14925 4 Singlet-A 8.0464 154.09 0.0712 0.000 26 31 -0.38053 27 31 0.52906 28 31 -0.18475 29 31 0.11070 5 Singlet-A 8.0838 153.37 0.0637 0.000 26 31 0.55902 27 31 0.38805 6 Singlet-A 8.2404 150.46 0.1545 0.000 25 31 0.68535 7 Singlet-A 8.9934 137.86 0.0049 0.000 28 33 0.10413 30 32 0.65713 8 Singlet-A 9.0810 136.53 0.0312 0.000 28 31 -0.15308 28 32 0.32120 28 33 0.14331 29 32 0.26848 30 33 0.46363 9 Singlet-A 9.1757 135.12 0.0129 0.000 24 31 0.12259 26 32 0.15088 27 32 0.21641 28 32 -0.19995 28 33 0.12360 29 31 0.13430 29 32 0.43187 29 34 -0.23130 30 33 -0.11775 30 34 0.15903 10 Singlet-A 9.2050 134.69 0.0100 0.000 26 32 0.14370 27 33 -0.11519 28 32 0.43525 28 33 0.16301 29 33 0.17454 30 32 -0.15877 30 33 -0.37801 11 Singlet-A 9.2554 133.96 0.0525 0.000 24 31 0.10273 26 32 0.37473 26 33 -0.22861 27 32 0.18411 28 32 -0.11253 28 33 0.12310 29 32 -0.23542 30 32 -0.10335 30 33 0.28989 30 34 -0.15373 12 Singlet-A 9.2672 133.79 0.0018 0.000 24 31 0.10064 26 32 -0.21906 26 33 0.13306 27 31 0.11037 27 32 0.41718 27 33 -0.24354 27 34 0.11031 28 33 -0.22044 29 32 -0.12419 29 34 -0.11420 30 33 0.12187 13 Singlet-A 9.3271 132.93 0.0256 0.000 24 31 -0.14893 26 32 0.15403 29 32 -0.15896 30 34 0.62405 30 36 0.10238 14 Singlet-A 9.3472 132.64 0.0325 0.000 24 31 0.17242 25 33 0.21370 25 34 0.11709 25 35 -0.10084 26 32 -0.14433 27 32 0.23550 27 33 0.41213 28 33 0.19382 29 32 -0.12046 29 33 -0.23003 15 Singlet-A 9.4054 131.82 0.0090 0.000 25 33 -0.33831 25 34 -0.12549 25 35 0.10454 26 32 -0.33565 27 34 -0.12435 28 32 -0.11349 28 33 0.37059 29 32 -0.11261 29 33 0.14622 16 Singlet-A 9.4353 131.40 0.0010 0.000 24 31 0.31609 25 32 0.11796 25 33 0.15924 26 33 0.28174 27 32 -0.12623 27 34 0.11783 28 32 -0.23891 29 33 0.39046 17 Singlet-A 9.4637 131.01 0.0092 0.000 23 31 0.10292 24 31 0.12103 25 33 -0.30400 25 34 -0.15401 26 32 0.22026 26 33 0.41880 27 32 0.14339 27 33 0.13284 29 33 -0.23532 18 Singlet-A 9.4889 130.66 0.0072 0.000 25 33 -0.18220 26 33 -0.16777 27 32 0.15555 27 33 0.37747 28 33 -0.32988 29 33 0.33905 19 Singlet-A 9.5085 130.39 0.0326 0.000 24 31 0.45022 25 32 -0.32056 25 34 -0.12223 26 33 -0.19655 27 32 -0.23743 28 33 -0.12814 29 33 -0.11499 30 34 0.10090 20 Singlet-A 9.5401 129.96 0.0425 0.000 26 33 -0.12504 27 32 0.13725 27 34 0.14904 28 34 -0.21204 29 32 0.25397 29 34 0.53576 PT1402.300S Fri Sep 30 02:52:00 2022 -19.13165 -19.12501 -19.12386 -19.12368 -19.12203 -19.11169 -1.02797 -1.01600 -1.01237 -1.01078 -1.00151 -0.99160 -0.54762 -0.53330 -0.53053 -0.52959 -0.52626 -0.51951 -0.43302 -0.42336 -0.40379 -0.39545 -0.38974 -0.37605 -0.33203 -0.32516 -0.32477 -0.32185 -0.32145 -0.31247 0.00707 0.05094 0.05346 0.06187 0.08613 0.10408 0.11786 0.11920 0.12537 0.14769 0.15412 0.15634 0.16421 0.16745 0.17588 0.18382 0.18555 0.20071 0.21212 0.21399 0.23725 0.24154 0.24803 0.25294 0.25683 0.26323 0.27206 0.27921 0.28676 0.29038 0.32490 0.34477 0.39395 0.42676 0.43252 0.46710 0.48366 0.51453 0.52335 0.53766 0.54262 0.56777 0.58028 0.59811 0.61857 0.62313 0.63802 0.65168 0.92528 0.94189 0.94726 0.95620 0.97987 1.00458 1.00765 1.01886 1.03476 1.04147 1.05324 1.05651 1.07123 1.07809 1.08152 1.08432 1.11374 1.11731 1.23582 1.24479 1.25731 1.26925 1.27324 1.28471 1.29607 1.32048 1.33678 1.35272 1.37763 1.38687 1.40601 1.43340 1.44769 1.46544 1.49307 1.52872 1.56827 1.58683 1.61768 1.63175 1.64276 1.66804 1.71930 1.73531 1.74239 1.75294 1.80596 1.82082 2.01675 2.02098 2.03200 2.03796 2.06137 2.22253 2.27951 2.29527 2.31717 2.34704 2.38706 2.42877 2.54562 2.57271 2.58733 2.60143 2.60772 2.69122 2.70489 2.71642 2.74060 2.74852 2.78417 2.81701 3.06444 3.07470 3.08431 3.09565 3.10524 3.12142 3.13213 3.13849 3.14840 3.17128 3.18324 3.20249 3.29734 3.30643 3.31481 3.32724 3.33387 3.35270 3.68242 3.68971 3.70610 3.72031 3.72813 3.75701 3.88744 3.90069 3.90891 3.91279 3.92910 3.93377 4.98653 4.99608 5.01116 5.02101 5.03204 5.05169 5.34193 5.37128 5.39650 5.40223 5.45463 5.46719 5.63479 5.64511 5.66108 5.66499 5.69289 5.73439 49.87324 49.87697 49.89094 49.91338 49.93063 49.96123 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 -0.713973 0.411050 0.309114 0.414534 0.404292 0.407081 -0.715941 0.398313 -0.701273 0.387165 0.311805 0.308601 -0.723035 0.310313 -0.802174 0.392905 -0.745208 0.346431 -0.00000 1.5401 -5.4745 2.7142 6.3015 -49.0266 -40.8344 -36.4527 7.3786 -2.3578 9.6138 -6.9220 1.2702 5.6519 7.3786 -2.3578 9.6138 2.7346 -39.8843 11.5380 0.8356 -12.8265 14.9069 12.9442 -6.2390 5.9869 24.4980 -614.3273 -485.5740 -300.5972 34.2445 16.3793 35.2902 38.8211 -22.9456 37.4189 -155.7508 -183.4451 -130.1225 6.4729 -17.6356 17.7240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779423 RMSD=1.515e-09 PG=C01 [X(H12O6)] 0 -0.6626211907 -2.2595260876 -0.3774103349 0 -0.1569502616 -1.6124004949 -0.9157325735 0 -0.0048666189 -2.8864621154 -0.0521967048 0 -0.6145436138 0.6624731322 1.6052368619 0 -1.3364353724 -1.3497468029 0.9929557403 0 0.1375056467 0.5238881749 -1.6901910882 0 -0.7639689385 1.9448751333 -1.1650929491 0 -0.5612686101 1.8367386723 -0.2049142737 0 2.3090462826 0.1717333496 0.4443656211 0 1.8433664795 -0.071693721 -0.3831499284 0 -1.7133204766 1.787662258 -1.2407204737 0 2.4535839894 -0.6629863988 0.9065946296 0 -1.6525518949 -0.8157753346 1.7573856929 0 -2.5724117144 -0.6053626424 1.5553751408 0 -0.0189181766 1.4238745308 1.4345364186 0 0.8349286643 1.0103070666 1.1900225948 0 0.6885779666 -0.2912474353 -1.768461792 0 0.9621317452 -0.35331203 -2.6917525616 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:-.6626,-2.2595,-.3774;-.157,-1.6124,-.9157;-.0049,-2.8865,-.0522;-.6145,.6625,1.6052;-1.3364,-1.3497,.993;.1375,.5239,-1.6902;-.764,1.9449,-1.1651;-.5613,1.8367,-.2049;2.309,.1717,.4444;1.8434,-.0717,-.3831;-1.7133,1.7877,-1.2407;2.4536,-.663,.9066;-1.6526,-.8158,1.7574;-2.5724,-.6054,1.5554;-.0189,1.4239,1.4345;.8349,1.0103,1.19;.6886,-.2912,-1.7685;.9621,-.3533,-2.6918; 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 CONF16 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 30 294.8420904393 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) -0.0144136342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981970 0.000000 0.965119 1.546628 0.000000 3.531470 3.426329 3.964055 0.000000 1.777534 2.259040 2.286244 2.223746 0.000000 3.179778 2.291336 3.785998 3.382991 3.589190 0.000000 4.278750 3.617300 5.015635 3.056405 3.979878 1.762835 0.000000 4.101148 3.544756 4.758312 2.158329 3.491342 2.101882 0.987281 0.000000 3.926467 3.333788 3.866953 3.183681 3.988156 3.065279 3.895871 3.381200 0.000000 3.326653 2.580444 3.383551 3.245613 3.692997 2.230030 3.387652 3.075086 0.980253 0.000000 4.269544 3.753443 5.116526 3.251590 3.869714 2.285762 0.965248 1.550009 4.650825 4.103980 0.000000 3.729389 3.322221 3.450667 3.414433 3.852706 3.676437 4.630926 4.071046 0.965041 1.544485 5.289587 0.000000 2.760749 3.164964 3.205807 1.812686 0.984585 4.109111 4.117238 3.475248 4.288759 4.166173 3.971174 4.196134 0.000000 3.181072 3.599299 3.792096 2.333054 1.548567 4.376364 4.144288 3.620383 5.066246 4.851987 3.779253 5.068024 0.964999 0.000000 4.155111 3.842107 4.559559 0.981652 3.102228 3.255513 2.754018 1.775500 2.822714 3.001468 3.187529 3.278258 2.790882 3.263853 0.000000 3.923176 3.506654 4.175305 1.547372 3.213022 3.003104 2.996074 2.139674 1.852629 2.159293 3.606434 2.345269 3.137521 3.788646 0.979734 0.000000 2.763129 1.785360 3.187722 3.740261 3.584205 0.987043 2.733897 2.921493 2.781524 1.816818 3.220170 3.226354 4.264694 4.666971 3.701539 3.235443 0.000000 3.410228 2.447835 3.784071 4.688480 4.455712 1.566082 3.254501 3.647113 3.453272 2.487073 3.721197 3.907484 5.181243 5.531240 4.598599 4.116287 0.964961 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:1.5808,-1.7284,.4057;.6028,-1.6993,.4889;1.7516,-2.2564,-.3839;.7333,1.5722,-.5212;2.107,-.0548,.1197;-1.304,-.5863,1.1021;-1.3948,1.0962,1.6203;-.9569,1.467,.8169;-1.2748,-.4365,-1.9594;-1.2699,-.9143,-1.1035;-.7753,1.2596,2.3422;-.6014,-.8733,-2.4952;2.3488,.8786,-.0797;2.6562,1.2445,.7587;-.1818,1.8582,-.7318;-.5508,1.1162,-1.2544;-1.1582,-1.4417,.6315;-1.7514,-2.0857,1.037; 1.5128268 1.3606800 1.1862936 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= 1.91D-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 -458.882666964451 -458.894384586791 -0.011717622340 -458.894440199387 -0.000055612596 -458.894451059112 -0.000010859725 -458.894457094570 -0.000006035458 -458.894457135772 -0.000000041202 -458.894457145568 -0.000000009796 -458.894457145809 -0.000000000241 -458.894457146 8 4.572473851206e+02 -1.674675001361e+03 4.636975794811e+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. PT458.900S Fri Sep 30 02:53:00 2022 -19.13132 -19.12482 -19.12368 -19.12340 -19.12176 -19.11145 -1.02700 -1.01493 -1.01127 -1.00960 -1.00042 -0.99038 -0.54653 -0.53218 -0.52934 -0.52839 -0.52507 -0.51832 -0.43300 -0.42347 -0.40402 -0.39565 -0.38995 -0.37633 -0.33227 -0.32531 -0.32504 -0.32208 -0.32170 -0.31266 0.00617 0.04911 0.05201 0.06061 0.08450 0.10218 0.11689 0.11831 0.12394 0.14641 0.15313 0.15480 0.16284 0.16571 0.17387 0.18170 0.18343 0.19727 0.20860 0.21172 0.23121 0.23788 0.24116 0.25010 0.25301 0.25949 0.26905 0.27751 0.28408 0.28837 0.31078 0.32997 0.36802 0.40707 0.41834 0.44844 0.46696 0.49253 0.50190 0.50786 0.52293 0.53070 0.54242 0.55111 0.56442 0.57539 0.58288 0.60214 0.60692 0.62234 0.63080 0.65101 0.66931 0.68892 0.70213 0.71029 0.72131 0.75431 0.75822 0.77509 0.78074 0.81313 0.82470 0.83922 0.85745 0.86210 0.87616 0.88748 0.89674 0.91086 0.91875 0.92719 0.93583 0.94408 0.95945 0.96519 0.97729 0.98980 1.00375 1.01703 1.02237 1.03050 1.05191 1.05915 1.06523 1.07977 1.08757 1.09113 1.10011 1.11280 1.11514 1.13905 1.14501 1.16556 1.17919 1.18880 1.21863 1.23327 1.24722 1.27234 1.29901 1.31806 1.32091 1.33646 1.35178 1.37189 1.38897 1.40553 1.42113 1.43753 1.46575 1.48441 1.52850 1.53702 1.54536 1.54876 1.56656 1.58137 1.59201 1.61847 1.64360 1.64501 1.69684 1.72769 1.78350 1.81910 1.82788 1.87353 1.90894 2.01883 2.04664 2.10185 2.18023 2.21402 2.22540 2.24168 2.28122 2.34890 2.66650 2.68367 2.72420 2.73275 2.74755 2.76353 2.76732 2.78706 2.82105 2.87375 2.88369 2.96198 3.09227 3.10501 3.11885 3.13462 3.15967 3.16816 3.19387 3.22900 3.24279 3.27483 3.27699 3.30277 3.33299 3.34201 3.34634 3.37593 3.39557 3.40540 3.43453 3.44639 3.46420 3.47693 3.49079 3.50230 3.50369 3.51776 3.54073 3.55190 3.58763 3.62509 3.76141 3.78211 3.81872 3.85342 3.87216 3.95102 4.00318 4.02562 4.02633 4.04727 4.07384 4.10734 4.14944 4.15338 4.17555 4.18982 4.21692 4.22513 4.30380 4.31631 4.33635 4.35218 4.38037 4.40571 4.62102 4.63809 4.64074 4.65276 4.66368 4.75250 4.82751 4.84158 4.86336 4.86946 4.87860 4.89522 5.01573 5.02458 5.03215 5.04571 5.06919 5.12645 5.14326 5.14920 5.17567 5.19601 5.21307 5.24776 5.27328 5.28569 5.28863 5.29310 5.30957 5.32684 5.34876 5.35129 5.36767 5.37701 5.38462 5.39086 5.43008 5.43298 5.44703 5.45698 5.46127 5.55694 5.57038 5.58310 5.58900 5.59151 5.60100 5.61444 5.63993 5.66421 5.68991 5.70291 5.73777 5.74609 5.78554 5.79329 5.82429 5.85676 5.91547 5.92416 6.92444 6.93317 6.95862 6.97346 6.98905 7.00301 7.00935 7.01563 7.03353 7.07041 7.08686 7.14366 14.35776 14.36495 14.37237 14.37889 14.38205 14.38624 14.39097 14.39359 14.39598 14.40991 14.41732 14.43251 14.44475 14.45888 14.46019 14.47573 14.48191 14.49457 14.66550 14.66850 14.67095 14.68439 14.68645 14.70624 15.05641 15.06356 15.06602 15.06985 15.07360 15.08279 49.99928 50.00515 50.01829 50.02669 50.06090 50.06822 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 -0.764858 0.466077 0.289762 0.451922 0.480214 0.464981 -0.784889 0.485016 -0.736385 0.440180 0.287754 0.284628 -0.771532 0.288548 -0.875982 0.432891 -0.743131 0.304805 -0.00000 1.4135 -5.2557 2.6228 6.0414 -48.0885 -40.3957 -36.1235 7.0954 -2.3059 9.1708 -6.5526 1.1402 5.4124 7.0954 -2.3059 9.1708 2.2200 -38.1149 11.0664 0.8615 -12.2042 14.4551 12.2203 -5.9293 5.7358 23.9051 -607.6728 -481.6886 -298.4903 33.1581 15.2888 34.4491 36.1593 -21.6623 36.5600 -153.6726 -179.7917 -129.7844 5.8269 -17.4562 16.5834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-215 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8944571 RMSD=8.583e-09 Dipole=-0.3750734,-1.7802431,-1.5295828 Quadrupole=4.6255217,-4.5436036,-0.0819181,-8.5012807,-0.5447021,-1.9966587 PG=C01 [X(H12O6)] 0 -0.6626211907 -2.2595260876 -0.3774103349 0 -0.1569502616 -1.6124004949 -0.9157325735 0 -0.0048666189 -2.8864621154 -0.0521967048 0 -0.6145436138 0.6624731322 1.6052368619 0 -1.3364353724 -1.3497468029 0.9929557403 0 0.1375056467 0.5238881749 -1.6901910882 0 -0.7639689385 1.9448751333 -1.1650929491 0 -0.5612686101 1.8367386723 -0.2049142737 0 2.3090462826 0.1717333496 0.4443656211 0 1.8433664795 -0.071693721 -0.3831499284 0 -1.7133204766 1.787662258 -1.2407204737 0 2.4535839894 -0.6629863988 0.9065946296 0 -1.6525518949 -0.8157753346 1.7573856929 0 -2.5724117144 -0.6053626424 1.5553751408 0 -0.0189181766 1.4238745308 1.4345364186 0 0.8349286643 1.0103070666 1.1900225948 0 0.6885779666 -0.2912474353 -1.768461792 0 0.9621317452 -0.35331203 -2.6917525616