Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF34 gas 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 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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212874/Gau-9238.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212874/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF34 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF34 gas 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 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9727 0.9797 1.6138 1.9101 1.7791 1.0021 1.5958 0.9584 0.9587 0.9769 1.752 0.958 1.7815 0.9799 0.9581 0.9705 1.9306 0.9585 1.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 8 8 10 3 3 10 2 2 5 13 4 4 4 8 8 14 4 4 6 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 3 18 18 13 10 11 11 10 12 12 5 14 14 15 8 14 16 14 16 16 6 18 18 104.7582 101.8059 105.6507 159.5947 106.6216 105.8561 112.1872 107.8516 111.6619 105.4364 107.5154 97.2768 105.2466 163.2398 106.3703 96.77 107.2781 99.3991 123.9043 119.3684 116.975 100.7726 105.6827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 15 7 7 1 1 15 7 7 1 3 4 8 10 18 3 4 8 10 18 9 17 15 9 17 9 17 15 9 17 4 2 1 2 5 4 2 1 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1836 169.9836 175.6735 174.0101 183.155 179.813 175.3016 181.3139 190.6017 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 3 18 2 2 18 18 2 2 3 3 1 1 8 8 11 11 10 10 10 11 11 11 8 8 14 14 16 16 2 5 13 13 13 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 13 13 14 14 14 2 2 9 9 9 9 17 17 17 17 13 13 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 14 14 15 15 15 13 13 10 12 10 12 4 6 4 6 5 14 3 12 3 12 4 14 16 4 14 16 6 18 6 18 6 18 15 15 4 8 16 -87.134 22.747 58.2034 -55.7193 -46.3185 -160.2412 -38.1959 -158.1369 69.3878 -50.5532 -94.2865 14.2735 -0.38 118.3288 114.4468 -126.8445 44.6078 -54.3903 168.2026 -72.3047 -171.3027 51.2901 44.5637 -67.7623 144.6388 32.3128 -92.7517 154.9223 -18.4392 92.004 -15.4583 92.4405 -129.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 296.6315986302 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= 3.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00155 0.00247 0.00359 0.00541 0.00834 0.01030 0.01106 0.01230 0.01663 0.01860 0.01897 0.02380 0.03478 0.03719 0.03805 0.04171 0.04547 0.05208 0.05605 0.05898 0.06165 0.06755 0.07036 0.07237 0.07507 0.08156 0.08700 0.08901 0.09618 0.10036 0.10468 0.11617 0.12235 0.16553 0.18944 0.44321 0.45553 0.49501 0.50003 0.51309 0.51758 0.52873 0.55796 0.55818 0.55846 0.55952 0.62664 -2.84291751e-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 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 1.84178 1.85005 3.14662 3.57967 3.44304 1.88593 3.12295 1.81644 1.81605 1.84877 3.37604 1.81667 3.43643 1.85291 1.81681 1.84219 3.58284 1.81744 1.88806 1.82387 1.79835 1.90805 2.76190 1.94112 1.85263 2.07136 1.85396 2.06042 1.84912 2.16214 1.76846 1.85612 2.82184 1.86195 1.74213 1.87072 1.64560 2.17276 2.11498 2.18316 1.77786 1.86371 2.92544 2.91555 2.96750 3.03378 2.96531 3.20455 3.13124 3.11401 3.20274 3.27828 -1.34659 0.64744 0.99998 -1.03257 -0.85485 -2.88740 -0.66249 -2.94504 1.23396 -1.04858 -2.21560 -0.14386 0.05046 2.24399 2.18099 -1.90866 0.78640 -0.97287 2.97418 -1.45417 3.06974 0.73361 0.97136 -1.08560 2.63010 0.57314 -1.45524 2.77099 0.11539 2.39540 -0.62976 1.25108 -2.67311 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00018 -0.00010 -0.00018 -0.00008 0.00020 -0.00001 -0.00005 0.00000 0.00023 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00110 -0.00001 -0.00014 0.00005 0.00053 0.00014 0.00006 -0.00164 -0.00003 -0.00028 0.00029 -0.00065 -0.00003 0.00030 -0.00001 0.00007 -0.00035 0.00017 -0.00005 -0.00004 0.00028 0.00017 -0.00052 -0.00001 0.00050 0.00025 -0.00036 -0.00016 0.00141 0.00029 -0.00085 -0.00031 -0.00003 0.00011 -0.00015 0.00049 -0.00096 -0.00059 -0.00022 -0.00009 -0.00081 -0.00068 -0.00029 -0.00055 -0.00012 -0.00038 0.00064 0.00089 0.00079 0.00021 -0.00089 -0.00147 -0.00034 -0.00049 -0.00007 0.00090 0.00076 0.00118 0.00124 0.00045 0.00150 0.00071 0.00086 0.00007 0.00105 0.00142 -0.00164 -0.00141 -0.00128 0.00001 0.00003 -0.00061 -0.00035 -0.00052 -0.00002 -0.00018 -0.00002 0.00000 -0.00000 0.00012 -0.00001 -0.00032 -0.00004 -0.00001 -0.00003 0.00025 -0.00002 0.00010 -0.00004 0.00005 0.00006 -0.00001 0.00010 -0.00002 0.00008 0.00026 0.00010 0.00002 0.00019 0.00003 -0.00002 -0.00006 0.00024 0.00006 0.00015 -0.00010 -0.00010 -0.00019 0.00037 0.00012 -0.00002 -0.00004 -0.00026 -0.00016 -0.00025 0.00024 0.00042 -0.00007 -0.00025 -0.00011 0.00013 -0.00046 -0.00039 0.00038 0.00021 0.00037 0.00020 0.00011 -0.00038 0.00011 -0.00038 0.00026 0.00037 -0.00047 -0.00028 -0.00034 -0.00015 0.00011 0.00005 0.00045 0.00006 -0.00001 0.00040 0.00013 -0.00009 0.00002 -0.00020 -0.00014 -0.00036 0.00014 0.00037 -0.00021 0.00002 -0.00035 -0.00002 -0.00001 -0.00042 -0.00045 -0.00070 -0.00010 0.00002 -0.00003 -0.00004 0.00000 0.00034 -0.00003 -0.00031 -0.00003 -0.00003 -0.00008 0.00134 -0.00003 -0.00004 0.00001 0.00057 0.00019 0.00004 -0.00154 -0.00006 -0.00020 0.00055 -0.00055 -0.00001 0.00049 -0.00001 0.00004 -0.00043 0.00041 0.00001 0.00010 0.00018 0.00007 -0.00071 0.00034 0.00062 0.00022 -0.00039 -0.00042 0.00125 0.00004 -0.00060 0.00011 -0.00010 -0.00014 -0.00027 0.00063 -0.00142 -0.00098 0.00016 0.00012 -0.00044 -0.00048 -0.00018 -0.00093 -0.00001 -0.00076 0.00089 0.00124 0.00032 -0.00007 -0.00123 -0.00162 -0.00024 -0.00044 0.00038 0.00096 0.00076 0.00158 0.00137 0.00036 0.00153 0.00051 0.00072 -0.00029 0.00119 0.00179 -0.00185 -0.00139 -0.00163 1.84177 1.85004 3.14619 3.57922 3.44234 1.88583 3.12297 1.81641 1.81601 1.84877 3.37638 1.81664 3.43612 1.85288 1.81678 1.84211 3.58419 1.81741 1.88802 1.82388 1.79892 1.90824 2.76194 1.93958 1.85257 2.07116 1.85451 2.05988 1.84911 2.16263 1.76845 1.85616 2.82141 1.86236 1.74214 1.87082 1.64578 2.17283 2.11427 2.18350 1.77847 1.86393 2.92505 2.91513 2.96875 3.03381 2.96471 3.20466 3.13114 3.11387 3.20246 3.27891 -1.34802 0.64645 1.00015 -1.03245 -0.85529 -2.88789 -0.66267 -2.94597 1.23395 -1.04935 -2.21471 -0.14262 0.05078 2.24392 2.17976 -1.91028 0.78617 -0.97331 2.97456 -1.45321 3.07050 0.73518 0.97273 -1.08524 2.63162 0.57365 -1.45452 2.77069 0.11658 2.39719 -0.63161 1.24969 -2.67475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.001499 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.103647e-07 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 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9746 0.979 1.6651 1.8943 1.822 0.998 1.6526 0.9612 0.961 0.9783 1.7865 0.9613 1.8185 0.9805 0.9614 0.9748 1.896 0.9617 0.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A22 A23 2 2 3 1 8 8 10 3 3 10 2 2 5 13 4 4 4 8 8 14 4 4 6 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 3 18 18 13 10 11 11 10 12 12 5 14 14 15 8 14 16 14 16 16 6 18 18 104.4999 103.0379 109.3232 158.245 111.218 106.1476 118.6805 106.2238 118.0536 105.9468 123.8812 101.3253 106.3477 161.6793 106.6816 99.8164 107.1843 94.2861 124.4902 121.1795 125.0856 101.8637 106.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 15 7 7 1 1 15 7 7 3 4 8 10 18 3 4 8 10 9 17 15 9 17 9 17 15 9 4 2 1 2 5 4 2 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.6154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0486 170.0253 173.8225 169.9 183.6072 179.4069 178.4199 183.5033 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 3 18 2 2 18 18 2 2 3 3 1 1 8 8 11 11 10 10 10 11 11 11 8 8 14 14 16 16 2 5 13 13 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 13 13 14 14 2 2 9 9 9 9 17 17 17 17 13 13 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 14 14 15 15 13 13 10 12 10 12 4 6 4 6 5 14 3 12 3 12 4 14 16 4 14 16 6 18 6 18 6 18 15 15 4 8 -77.1542 37.0954 57.2948 -59.1619 -48.9794 -165.4361 -37.9581 -168.7384 70.7008 -60.0795 -126.9445 -8.2425 2.891 128.5712 124.9615 -109.3583 45.0575 -55.7416 170.408 -83.3178 175.8832 42.0327 55.6549 -62.2002 150.6935 32.8384 -83.379 158.7659 6.6111 137.2466 -36.0827 71.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143218634 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:-.0233,-1.9593,.2604;.5045,-1.7263,-.5227;.4035,-1.48,1.0006;-1.3015,.6975,-.8225;.672,-1.1371,-2.8235;-2.6016,-.3819,.5912;.7471,2.1263,1.0554;.2909,1.9567,.2084;1.1191,-.3404,2.1644;1.0087,.5647,1.8053;.1537,2.6782,1.5664;2.0651,-.4678,2.2482;1.1003,-.7552,-2.0559;.6166,.0668,-1.8763;-.6417,1.3582,-1.1864;-1.1147,1.9261,-1.7968;-2.1405,-.5271,-.2368;-1.4044,-1.1754,-.0271; 0.000000 0.972669 0.000000 0.979694 1.546408 0.000000 3.140836 3.037453 3.312427 0.000000 3.266479 2.380951 3.848862 3.356275 0.000000 3.040561 3.563092 3.225487 2.203084 4.790261 0.000000 4.232932 4.170347 3.623056 3.124930 5.069700 4.209561 0.000000 3.928891 3.760889 3.528598 2.276891 4.348490 3.739235 0.976912 0.000000 2.747947 3.085282 1.779110 3.982255 5.070899 4.039860 2.729988 3.128644 0.000000 3.134020 3.304874 2.279132 3.501443 4.943205 3.924822 1.751979 2.236727 0.979948 0.000000 4.821102 4.887403 4.203908 3.427513 5.839249 4.231615 0.958048 1.543907 3.225114 2.292376 0.000000 3.246071 3.420072 2.311216 4.703307 5.301969 4.952835 3.144735 3.631356 0.958139 1.542126 3.743744 0.000000 2.842047 1.910107 3.217608 3.065961 0.958393 4.566146 4.255375 3.624426 4.240658 4.081555 5.079905 4.420242 0.000000 3.013300 2.249423 3.273356 2.277637 1.532807 4.080016 3.585272 2.832687 4.092186 3.735791 4.345876 4.404065 0.970466 0.000000 3.671685 3.356815 3.732407 1.002147 3.260745 3.166798 2.746795 1.781457 4.148957 3.507700 3.154894 4.738966 2.873492 1.930592 0.000000 4.529857 4.193474 4.661767 1.579155 3.691898 3.638678 3.411972 2.448967 5.081154 4.397423 3.672270 5.674854 3.487545 2.541872 0.958547 0.000000 2.603997 2.918168 2.985113 1.595784 3.869564 0.958711 4.129005 3.504148 4.052854 3.908888 4.334571 4.885201 3.723396 3.262284 2.588900 3.082895 0.000000 1.613845 2.047660 2.101752 2.037406 3.483232 1.563694 4.086857 3.569264 3.445017 3.494088 4.451647 4.208886 3.250516 3.007865 2.888751 3.582658 1.003060 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:-.663,-1.8615,.2355;-1.0024,-1.4763,-.5907;.3119,-1.8104,.1526;-.8529,1.2237,.7926;-2.5582,-.1136,-1.7703;-.6602,.0175,2.626;2.0747,1.3229,-.2956;1.1382,1.5967,-.2468;2.0314,-1.3943,-.0353;2.096,-.4214,-.1334;2.5136,1.7597,.4355;2.3968,-1.7569,-.8434;-1.6033,-.1606,-1.8381;-1.275,.6189,-1.3623;-.6123,1.803,.011;-1.0367,2.652,.1446;-1.2279,.0958,1.8574;-1.0677,-.7335,1.3164; 1.5878711 1.3622629 1.1620166 -19.14717 -19.13630 -19.13139 -19.12908 -19.12275 -19.10697 -1.04437 -1.02923 -1.02301 -1.02005 -1.01065 -0.99203 -0.56966 -0.55187 -0.54329 -0.53956 -0.53792 -0.52139 -0.44669 -0.42858 -0.40727 -0.40130 -0.39291 -0.37175 -0.34506 -0.33237 -0.33134 -0.32616 -0.31815 -0.30420 -0.00832 0.03042 0.03778 0.04245 0.05761 0.10257 0.10713 0.11733 0.12353 0.13021 0.14254 0.14847 0.15467 0.16200 0.16854 0.18299 0.19332 0.20297 0.21299 0.21777 0.22097 0.22921 0.24744 0.25633 0.26339 0.26933 0.27643 0.27777 0.28977 0.30523 0.31281 0.35065 0.36823 0.37717 0.42535 0.43938 0.47698 0.48947 0.50451 0.51325 0.53345 0.56585 0.56801 0.58386 0.59288 0.61217 0.62314 0.64092 0.91231 0.92672 0.93814 0.95288 0.97887 0.99595 1.00324 1.01102 1.02309 1.03228 1.04331 1.04798 1.06380 1.06605 1.07602 1.09497 1.10419 1.10699 1.21669 1.22691 1.24159 1.25713 1.27667 1.28709 1.29150 1.32446 1.33092 1.34185 1.37570 1.39557 1.40744 1.42225 1.44776 1.46381 1.49390 1.52757 1.56494 1.59520 1.59964 1.60943 1.65594 1.68162 1.69502 1.72980 1.73607 1.77013 1.78538 1.83353 2.00178 2.00978 2.02389 2.03162 2.04270 2.21283 2.26592 2.28380 2.29561 2.31916 2.34560 2.42752 2.50210 2.52524 2.55420 2.55873 2.57464 2.65603 2.68068 2.69903 2.71954 2.74384 2.76577 2.81798 3.06120 3.08335 3.09069 3.09983 3.11471 3.12360 3.13799 3.15046 3.16906 3.18906 3.19806 3.21993 3.28707 3.29871 3.31295 3.32932 3.33450 3.35640 3.64042 3.67939 3.70373 3.72381 3.72750 3.77251 3.88697 3.89061 3.90243 3.91083 3.91416 3.94326 4.97499 4.98038 4.99428 5.00736 5.01783 5.04035 5.34320 5.36996 5.37669 5.40085 5.43264 5.45922 5.64537 5.65647 5.67031 5.67879 5.69954 5.71299 49.86291 49.87000 49.88627 49.91235 49.92046 49.96700 1-A. 0.0092 3.5317 1.0985 3.6986 -36.5639 -38.3190 -40.6858 -3.4847 3.8265 5.7781 1.9590 0.2039 -2.1629 -3.4847 3.8265 5.7781 -9.7380 35.6579 25.2410 2.0089 7.1110 -16.2833 8.1751 -1.5173 -1.5436 13.1043 -521.1660 -435.4684 -314.6593 6.9008 49.9533 -39.6446 30.8237 -2.0155 -0.0983 -155.1045 -153.4773 -129.8971 37.6838 -0.5206 -5.7470 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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; 0.000000 0.974629 0.000000 0.979003 1.544718 0.000000 3.221288 3.111582 3.466488 0.000000 3.498336 2.557803 3.981850 3.616231 0.000000 3.144571 3.667185 3.445270 2.341019 5.212265 0.000000 4.165190 4.077378 3.607036 3.178361 4.864347 4.478556 0.000000 3.893371 3.711721 3.555619 2.311873 4.234457 3.962047 0.978328 0.000000 2.784970 3.108832 1.821980 4.190034 5.076362 4.387651 2.762272 3.213501 0.000000 3.135048 3.287974 2.297669 3.697759 4.879465 4.288203 1.786523 2.326781 0.980519 0.000000 4.886865 4.904008 4.315233 3.575277 5.727601 4.679885 0.961340 1.550623 3.343352 2.400903 0.000000 3.372412 3.554023 2.427249 4.974798 5.340426 5.323441 3.212641 3.777051 0.961412 1.550395 3.830804 0.000000 2.822704 1.894281 3.157613 3.085968 0.961219 4.663960 3.990859 3.431999 4.133455 3.918504 4.878910 4.421561 0.000000 3.050638 2.294319 3.328303 2.288197 1.549759 4.194606 3.442691 2.723395 4.142842 3.737072 4.249466 4.567636 0.974845 0.000000 3.713090 3.392291 3.845860 0.997991 3.359575 3.315592 2.786949 1.818479 4.320121 3.672272 3.239783 4.986197 2.837983 1.895960 0.000000 4.591117 4.248638 4.786787 1.577369 3.828134 3.782756 3.461739 2.492494 5.254278 4.563374 3.751598 5.917782 3.498383 2.531340 0.961748 0.000000 2.649484 2.964745 3.098466 1.652594 4.274868 0.961015 4.192697 3.551828 4.231353 4.080875 4.553570 5.111935 3.776248 3.309458 2.634677 3.153206 0.000000 1.665118 2.110626 2.193146 2.099572 3.891833 1.573616 4.083689 3.569488 3.570186 3.597228 4.593951 4.398767 3.313214 3.075843 2.930312 3.647790 0.999119 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:-.2367,-1.9709,.1004;-.5453,-1.6147,-.7527;.7157,-1.7464,.1296;-1.3129,.9922,.7627;-1.9248,-.3881,-2.5232;-1.2214,-.4016,2.6413;1.6764,1.7267,-.029;.7012,1.8056,-.0288;2.352,-.9454,.1541;2.1868,.0177,.0728;1.9947,2.3437,.636;2.9742,-1.1665,-.5447;-1.1079,-.3247,-2.0206;-1.1906,.4697,-1.4617;-1.1086,1.6377,.0295;-1.7211,2.3736,.1199;-1.5252,-.3289,1.7325;-1.056,-1.0422,1.2136; 1.5435398 1.3468141 1.1562709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.22D-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 3.60173366e-03 1.38948642e+00 4.32169143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001103540 -0.001810438 0.000027948 0.002505638 -0.000113762 -0.001676391 0.001020386 -0.000012174 0.001310479 -0.001373997 0.000422887 -0.000763126 -0.000696882 -0.001152526 -0.004047492 -0.002827554 -0.000228861 0.002406883 0.002908565 -0.002443906 0.001127340 -0.001728829 0.000575179 -0.002706598 -0.002690082 -0.002350920 -0.000021124 0.000723825 0.002508693 -0.000360933 -0.001836093 0.003184765 0.001693405 0.003854424 -0.000451465 0.001526804 0.001789502 -0.002306675 0.003779653 -0.001818676 0.003988840 -0.000098867 0.003642916 -0.001134564 0.000531580 -0.001313120 0.002167654 -0.002222649 -0.000581294 0.000008398 -0.001407663 -0.000475190 -0.000851125 0.000900751 0.004047492 0.001939824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842023333103 -458.842024660996 -0.000001327893 -458.842024627022 0.000000033974 -458.842024705689 -0.000000078668 -458.842024705946 -0.000000000256 -458.842024705968 -0.000000000022 -458.842024705976 -0.000000000008 -458.842024706 7 4.573801954950e+02 -1.673621699300e+03 4.634188252299e+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) PT3931.200S Fri Sep 30 02:28:19 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 -0.708485 0.346631 0.407878 0.430823 0.256745 0.267697 -0.648447 0.396075 -0.677291 0.401267 0.258464 0.265147 -0.619252 0.362660 -0.767959 0.298979 -0.678862 0.407931 -0.00000 -19.14857 -19.13343 -19.12797 -19.12447 -19.11787 -19.10008 -1.04088 -1.02318 -1.01691 -1.01294 -1.00495 -0.98473 -0.56826 -0.54794 -0.54102 -0.53448 -0.53240 -0.51179 -0.44217 -0.42417 -0.40276 -0.39689 -0.38463 -0.36155 -0.34533 -0.32886 -0.32548 -0.32227 -0.31241 -0.29828 -0.00474 0.03260 0.03989 0.04342 0.05893 0.10616 0.10822 0.12012 0.12330 0.13222 0.14069 0.14881 0.15937 0.16094 0.17088 0.18547 0.19864 0.20371 0.20890 0.22253 0.22623 0.23916 0.25047 0.25857 0.26009 0.26944 0.27663 0.28717 0.29641 0.30615 0.31720 0.33951 0.34450 0.37552 0.40395 0.44007 0.48681 0.49367 0.50969 0.51193 0.53833 0.55900 0.57493 0.58661 0.59281 0.60168 0.61579 0.64784 0.91567 0.92594 0.93265 0.97375 1.00025 1.00826 1.01404 1.02029 1.02882 1.03672 1.03940 1.04581 1.06215 1.06979 1.07235 1.09479 1.09803 1.11696 1.21850 1.23880 1.25839 1.26625 1.28154 1.28562 1.30452 1.31291 1.33010 1.34766 1.37824 1.38574 1.40434 1.41022 1.42832 1.45553 1.50070 1.51679 1.58334 1.58833 1.59352 1.60824 1.63554 1.68201 1.69766 1.72134 1.73470 1.76633 1.80108 1.83801 2.00810 2.01339 2.02412 2.02794 2.03893 2.22170 2.24913 2.29419 2.29855 2.31028 2.32901 2.40209 2.46183 2.49050 2.49640 2.50992 2.51921 2.65350 2.66389 2.67495 2.70384 2.73550 2.75245 2.80589 3.06126 3.08455 3.09137 3.10442 3.11717 3.13060 3.13892 3.14601 3.17159 3.17454 3.20162 3.21690 3.28269 3.30031 3.30809 3.32280 3.34095 3.35771 3.66440 3.68605 3.69130 3.72262 3.72466 3.76210 3.87624 3.89367 3.90647 3.90971 3.92000 3.93866 4.96782 4.97360 4.98299 4.99806 5.01117 5.03904 5.35605 5.37021 5.37301 5.39386 5.43657 5.45867 5.63120 5.64023 5.65954 5.67286 5.69043 5.70535 49.85904 49.86536 49.88278 49.90877 49.91786 49.95746 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 -0.695116 0.340790 0.399264 0.410030 0.271013 0.273837 -0.657085 0.391423 -0.668945 0.397080 0.265188 0.263694 -0.629267 0.352042 -0.732991 0.299659 -0.682863 0.402245 -0.00000 -3.71229381e-01 1.49772910e+00 2.17330035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9436 3.8068 0.5524 3.9608 -34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232 1.5352 -2.6261 1.0909 -3.8611 3.0836 5.3232 7.0040 39.6469 16.0903 -1.5973 9.0750 -23.8029 -13.1810 -2.6886 5.0753 8.8286 -531.0840 -464.1656 -270.0653 -26.0495 14.2227 -22.4905 29.7149 17.5687 -1.3052 -136.7694 -127.5962 -131.0163 39.5362 10.3328 6.6354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8420247 2.417E-9 3.154E-5 -0.4794923,-2.5115582,2.9910505,-4.8237377,0.30954,0.9692677 C01 [X(H12O6)] -0.493712 1.3882485 -0.5071989 -0.000061652 0.000037465 -0.000030193 0.000046562 0.000015482 0.000029795 0.000025255 -0.000011210 0.000013576 0.000017913 0.000023708 -0.000040995 0.000006447 0.000015962 0.000019196 0.000012229 -0.000021744 -0.000016525 -0.000010212 0.000058384 -0.000013254 0.000007080 -0.000015172 -0.000004020 -0.000015841 0.000021406 -0.000052171 0.000011590 -0.000032937 0.000040225 0.000006690 -0.000022463 -0.000006173 -0.000023484 -0.000005416 -0.000014513 -0.000040306 -0.000007583 0.000005794 0.000023789 -0.000033142 -0.000057978 -0.000075442 -0.000011184 0.000094315 0.000041235 -0.000014903 -0.000006530 0.000015859 0.000040295 0.000017806 0.000012289 -0.000036948 0.000021645 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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF34 gas 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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; Optimization 6Agua-solo CONF34 gas 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/gas/CONF34/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 3 4 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 18 13 9 15 17 13 17 8 10 11 15 10 12 14 15 16 18 0.9746 0.979 1.6651 1.8943 1.822 0.998 1.6526 0.9612 0.961 0.9783 1.7865 0.9613 1.8185 0.9805 0.9614 0.9748 1.896 0.9617 0.9991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 1 8 8 10 3 3 10 2 2 5 13 4 4 4 8 8 14 4 4 6 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 15 15 15 17 17 17 3 18 18 13 10 11 11 10 12 12 5 14 14 15 8 14 16 14 16 16 6 18 18 104.4999 103.0379 109.3232 158.245 111.218 106.1476 118.6805 106.2238 118.0536 105.9468 123.8812 101.3253 106.3477 161.6793 106.6816 99.8164 107.1843 94.2861 124.4902 121.1795 125.0856 101.8637 106.7826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 15 7 7 1 1 15 7 7 1 3 4 8 10 18 3 4 8 10 18 9 17 15 9 17 9 17 15 9 17 4 2 1 2 5 4 2 1 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.6154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0486 170.0253 173.8225 169.9 183.6072 179.4069 178.4199 183.5033 187.8317 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 3 18 2 2 18 18 2 2 3 3 1 1 8 8 11 11 10 10 10 11 11 11 8 8 14 14 16 16 2 5 13 13 13 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 13 13 14 14 14 2 2 9 9 9 9 17 17 17 17 13 13 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 14 14 15 15 15 13 13 10 12 10 12 4 6 4 6 5 14 3 12 3 12 4 14 16 4 14 16 6 18 6 18 6 18 15 15 4 8 16 -77.1542 37.0954 57.2948 -59.1619 -48.9794 -165.4361 -37.9581 -168.7384 70.7008 -60.0795 -126.9445 -8.2425 2.891 128.5712 124.9615 -109.3583 45.0575 -55.7416 170.408 -83.3178 175.8832 42.0327 55.6549 -62.2002 150.6935 32.8384 -83.379 158.7659 6.6111 137.2466 -36.0827 71.6816 -153.1582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00039 0.00056 0.00098 0.00125 0.00295 0.00309 0.00351 0.00499 0.00535 0.00609 0.00726 0.00790 0.00961 0.01109 0.01144 0.01288 0.01353 0.01453 0.01534 0.01621 0.01642 0.01917 0.01922 0.02080 0.02197 0.02216 0.02378 0.02451 0.02943 0.05044 0.05560 0.06110 0.06743 0.06927 0.08033 0.39270 0.40014 0.45355 0.46001 0.46916 0.47808 0.48161 0.54097 0.54189 0.54216 0.54259 0.54304 Angle between quadratic step and forces= 68.11 degrees. 1 2 3 0.00221423 0.00000481 0.00000000 0.00000952 0.00000238 0.00000238 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 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 1.84178 1.85005 3.14662 3.57967 3.44304 1.88593 3.12295 1.81644 1.81605 1.84877 3.37604 1.81667 3.43643 1.85291 1.81681 1.84219 3.58284 1.81744 1.88806 1.82387 1.79835 1.90805 2.76190 1.94112 1.85263 2.07136 1.85396 2.06042 1.84912 2.16214 1.76846 1.85612 2.82184 1.86195 1.74213 1.87072 1.64560 2.17276 2.11498 2.18316 1.77786 1.86371 2.92544 2.91555 2.96750 3.03378 2.96531 3.20455 3.13124 3.11401 3.20274 3.27828 -1.34659 0.64744 0.99998 -1.03257 -0.85485 -2.88740 -0.66249 -2.94504 1.23396 -1.04858 -2.21560 -0.14386 0.05046 2.24399 2.18099 -1.90866 0.78640 -0.97287 2.97418 -1.45417 3.06974 0.73361 0.97136 -1.08560 2.63010 0.57314 -1.45524 2.77099 0.11539 2.39540 -0.62976 1.25108 -2.67311 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00203 -0.00105 -0.00211 -0.00016 -0.00036 -0.00006 -0.00008 0.00007 0.00074 -0.00003 -0.00159 -0.00005 -0.00004 -0.00012 0.00250 -0.00004 0.00018 -0.00022 0.00061 0.00001 -0.00047 -0.00333 -0.00018 -0.00198 0.00266 -0.00116 0.00001 0.00265 0.00056 0.00024 -0.00164 0.00273 -0.00041 0.00030 0.00223 -0.00071 -0.00358 0.00309 0.00046 0.00030 0.00015 -0.00131 0.00144 -0.00074 -0.00025 0.00093 -0.00006 -0.00033 0.00025 0.00031 -0.00363 -0.00347 0.00075 -0.00052 0.00020 -0.00107 -0.00195 -0.00618 -0.00202 -0.00625 0.00212 0.00451 -0.00030 -0.00027 -0.00526 -0.00522 0.00019 -0.00035 0.00304 0.00509 0.00456 0.00794 0.00343 0.00101 0.00563 0.00321 0.00121 -0.00121 0.00440 0.00792 -0.00752 -0.00432 -0.00578 -0.00001 0.00008 -0.00203 -0.00105 -0.00211 -0.00016 -0.00036 -0.00006 -0.00008 0.00007 0.00074 -0.00003 -0.00159 -0.00005 -0.00004 -0.00012 0.00250 -0.00004 0.00018 -0.00022 0.00061 0.00001 -0.00047 -0.00333 -0.00019 -0.00199 0.00267 -0.00116 0.00001 0.00265 0.00055 0.00024 -0.00164 0.00273 -0.00042 0.00030 0.00223 -0.00072 -0.00358 0.00309 0.00046 0.00030 0.00015 -0.00131 0.00144 -0.00074 -0.00025 0.00093 -0.00006 -0.00033 0.00025 0.00031 -0.00363 -0.00347 0.00075 -0.00052 0.00020 -0.00107 -0.00195 -0.00618 -0.00202 -0.00625 0.00212 0.00451 -0.00031 -0.00027 -0.00525 -0.00522 0.00020 -0.00035 0.00304 0.00510 0.00455 0.00794 0.00343 0.00101 0.00563 0.00321 0.00121 -0.00121 0.00440 0.00792 -0.00752 -0.00432 -0.00578 1.84178 1.85012 3.14459 3.57862 3.44094 1.88577 3.12259 1.81638 1.81598 1.84884 3.37678 1.81664 3.43484 1.85287 1.81677 1.84207 3.58535 1.81740 1.88825 1.82365 1.79896 1.90806 2.76142 1.93779 1.85243 2.06937 1.85662 2.05926 1.84913 2.16479 1.76901 1.85635 2.82019 1.86468 1.74171 1.87101 1.64783 2.17205 2.11140 2.18624 1.77832 1.86401 2.92559 2.91424 2.96895 3.03303 2.96506 3.20549 3.13118 3.11368 3.20299 3.27859 -1.35022 0.64397 1.00073 -1.03309 -0.85465 -2.88848 -0.66444 -2.95122 1.23195 -1.05484 -2.21348 -0.13935 0.05015 2.24372 2.17574 -1.91388 0.78660 -0.97322 2.97722 -1.44907 3.07429 0.74155 0.97479 -1.08459 2.63573 0.57635 -1.45403 2.76977 0.11979 2.40333 -0.63728 1.24676 -2.67889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.007938 0.002215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.739269e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.9944710294 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) -0.0138171605 0.000000 0.974629 0.000000 0.979003 1.544718 0.000000 3.221288 3.111582 3.466488 0.000000 3.498336 2.557803 3.981850 3.616231 0.000000 3.144571 3.667185 3.445270 2.341019 5.212265 0.000000 4.165190 4.077378 3.607036 3.178361 4.864347 4.478556 0.000000 3.893371 3.711721 3.555619 2.311873 4.234457 3.962047 0.978328 0.000000 2.784970 3.108832 1.821980 4.190034 5.076362 4.387651 2.762272 3.213501 0.000000 3.135048 3.287974 2.297669 3.697759 4.879465 4.288203 1.786523 2.326781 0.980519 0.000000 4.886865 4.904008 4.315233 3.575277 5.727601 4.679885 0.961340 1.550623 3.343352 2.400903 0.000000 3.372412 3.554023 2.427249 4.974798 5.340426 5.323441 3.212641 3.777051 0.961412 1.550395 3.830804 0.000000 2.822704 1.894281 3.157613 3.085968 0.961219 4.663960 3.990859 3.431999 4.133455 3.918504 4.878910 4.421561 0.000000 3.050638 2.294319 3.328303 2.288197 1.549759 4.194606 3.442691 2.723395 4.142842 3.737072 4.249466 4.567636 0.974845 0.000000 3.713090 3.392291 3.845860 0.997991 3.359575 3.315592 2.786949 1.818479 4.320121 3.672272 3.239783 4.986197 2.837983 1.895960 0.000000 4.591117 4.248638 4.786787 1.577369 3.828134 3.782756 3.461739 2.492494 5.254278 4.563374 3.751598 5.917782 3.498383 2.531340 0.961748 0.000000 2.649484 2.964745 3.098466 1.652594 4.274868 0.961015 4.192697 3.551828 4.231353 4.080875 4.553570 5.111935 3.776248 3.309458 2.634677 3.153206 0.000000 1.665118 2.110626 2.193146 2.099572 3.891833 1.573616 4.083689 3.569488 3.570186 3.597228 4.593951 4.398767 3.313214 3.075843 2.930312 3.647790 0.999119 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:-.2367,-1.9709,.1004;-.5453,-1.6147,-.7527;.7157,-1.7464,.1296;-1.3129,.9922,.7627;-1.9248,-.3881,-2.5232;-1.2214,-.4016,2.6413;1.6764,1.7267,-.029;.7012,1.8056,-.0288;2.352,-.9454,.1541;2.1868,.0177,.0728;1.9947,2.3437,.636;2.9742,-1.1665,-.5447;-1.1079,-.3247,-2.0206;-1.1906,.4697,-1.4617;-1.1086,1.6377,.0295;-1.7211,2.3736,.1199;-1.5252,-.3289,1.7325;-1.056,-1.0422,1.2136; 1.5435398 1.3468141 1.1562709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.22D-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 -458.842024705979 -458.842024706 1 4.573801950628e+02 -1.673621700104e+03 4.634188264668e+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 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. 5477 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929640. 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= 2.58D+01 1.22D+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= 1.22D+00 2.59D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.11D-02 1.26D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.77D-05 7.29D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.25D-08 2.36D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.46D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.61D-14 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.107 -1.072 53.695 0.028 0.609 51.328 60.754 -1.717 61.432 0.568 1.439 60.753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1276.500S Fri Sep 30 02:31:13 2022 -19.14857 -19.13343 -19.12797 -19.12447 -19.11787 -19.10008 -1.04088 -1.02318 -1.01691 -1.01294 -1.00495 -0.98473 -0.56826 -0.54794 -0.54102 -0.53448 -0.53240 -0.51179 -0.44217 -0.42417 -0.40276 -0.39689 -0.38463 -0.36155 -0.34533 -0.32886 -0.32548 -0.32227 -0.31241 -0.29828 -0.00474 0.03260 0.03989 0.04342 0.05893 0.10616 0.10822 0.12012 0.12330 0.13222 0.14069 0.14881 0.15937 0.16094 0.17088 0.18547 0.19864 0.20371 0.20890 0.22253 0.22623 0.23916 0.25047 0.25857 0.26009 0.26944 0.27663 0.28717 0.29641 0.30615 0.31720 0.33951 0.34450 0.37552 0.40395 0.44007 0.48681 0.49367 0.50969 0.51193 0.53833 0.55900 0.57493 0.58661 0.59281 0.60168 0.61579 0.64784 0.91567 0.92594 0.93265 0.97375 1.00025 1.00826 1.01404 1.02029 1.02882 1.03672 1.03940 1.04581 1.06215 1.06979 1.07235 1.09479 1.09803 1.11696 1.21850 1.23880 1.25839 1.26625 1.28154 1.28562 1.30452 1.31291 1.33010 1.34766 1.37824 1.38574 1.40434 1.41022 1.42832 1.45553 1.50070 1.51679 1.58334 1.58833 1.59352 1.60824 1.63554 1.68201 1.69766 1.72134 1.73470 1.76633 1.80108 1.83801 2.00810 2.01339 2.02412 2.02794 2.03893 2.22170 2.24913 2.29419 2.29855 2.31028 2.32901 2.40209 2.46183 2.49050 2.49640 2.50992 2.51921 2.65350 2.66389 2.67495 2.70384 2.73550 2.75245 2.80589 3.06126 3.08455 3.09137 3.10442 3.11717 3.13060 3.13892 3.14601 3.17159 3.17454 3.20162 3.21690 3.28269 3.30031 3.30809 3.32280 3.34095 3.35771 3.66440 3.68605 3.69130 3.72262 3.72466 3.76210 3.87624 3.89367 3.90647 3.90971 3.92000 3.93866 4.96782 4.97360 4.98299 4.99806 5.01117 5.03904 5.35605 5.37021 5.37301 5.39386 5.43657 5.45867 5.63120 5.64023 5.65954 5.67286 5.69043 5.70535 49.85904 49.86536 49.88278 49.90877 49.91786 49.95746 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 -0.695116 0.340790 0.399264 0.410030 0.271013 0.273837 -0.657085 0.391423 -0.668945 0.397080 0.265188 0.263694 -0.629267 0.352042 -0.732991 0.299659 -0.682863 0.402245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.044938 -0.000474 -0.008171 -0.006212 -0.023302 -0.006780 0.00000 -3.71229219e-01 1.49772907e+00 2.17329896e-01 5.31068199e+01 -1.07200482e+00 5.36953213e+01 2.76648401e-02 6.09320086e-01 5.13282868e+01 -2.9524 0.0004 0.0005 0.0009 2.4247 2.8747 44.0756 48.1646 54.7695 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 44.0745 48.1645 54.7670 67.5773 95.2505 184.4342 194.8501 201.5674 208.0359 208.5835 225.9271 255.5964 267.8600 282.7028 290.7159 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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 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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF34 gas 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 30 293.9944710294 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) -0.0138171605 0.000000 0.974629 0.000000 0.979003 1.544718 0.000000 3.221288 3.111582 3.466488 0.000000 3.498336 2.557803 3.981850 3.616231 0.000000 3.144571 3.667185 3.445270 2.341019 5.212265 0.000000 4.165190 4.077378 3.607036 3.178361 4.864347 4.478556 0.000000 3.893371 3.711721 3.555619 2.311873 4.234457 3.962047 0.978328 0.000000 2.784970 3.108832 1.821980 4.190034 5.076362 4.387651 2.762272 3.213501 0.000000 3.135048 3.287974 2.297669 3.697759 4.879465 4.288203 1.786523 2.326781 0.980519 0.000000 4.886865 4.904008 4.315233 3.575277 5.727601 4.679885 0.961340 1.550623 3.343352 2.400903 0.000000 3.372412 3.554023 2.427249 4.974798 5.340426 5.323441 3.212641 3.777051 0.961412 1.550395 3.830804 0.000000 2.822704 1.894281 3.157613 3.085968 0.961219 4.663960 3.990859 3.431999 4.133455 3.918504 4.878910 4.421561 0.000000 3.050638 2.294319 3.328303 2.288197 1.549759 4.194606 3.442691 2.723395 4.142842 3.737072 4.249466 4.567636 0.974845 0.000000 3.713090 3.392291 3.845860 0.997991 3.359575 3.315592 2.786949 1.818479 4.320121 3.672272 3.239783 4.986197 2.837983 1.895960 0.000000 4.591117 4.248638 4.786787 1.577369 3.828134 3.782756 3.461739 2.492494 5.254278 4.563374 3.751598 5.917782 3.498383 2.531340 0.961748 0.000000 2.649484 2.964745 3.098466 1.652594 4.274868 0.961015 4.192697 3.551828 4.231353 4.080875 4.553570 5.111935 3.776248 3.309458 2.634677 3.153206 0.000000 1.665118 2.110626 2.193146 2.099572 3.891833 1.573616 4.083689 3.569488 3.570186 3.597228 4.593951 4.398767 3.313214 3.075843 2.930312 3.647790 0.999119 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:-.2367,-1.9709,.1004;-.5453,-1.6147,-.7527;.7157,-1.7464,.1296;-1.3129,.9922,.7627;-1.9248,-.3881,-2.5232;-1.2214,-.4016,2.6413;1.6764,1.7267,-.029;.7012,1.8056,-.0288;2.352,-.9454,.1541;2.1868,.0177,.0728;1.9947,2.3437,.636;2.9742,-1.1665,-.5447;-1.1079,-.3247,-2.0206;-1.1906,.4697,-1.4617;-1.1086,1.6377,.0295;-1.7211,2.3736,.1199;-1.5252,-.3289,1.7325;-1.056,-1.0422,1.2136; 1.5435398 1.3468141 1.1562709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.22D-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 -458.842024705978 -458.842024706 1 4.573801957849e+02 -1.673621699943e+03 4.634188255828e+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. PT43.500S Fri Sep 30 02:31:19 2022 -19.14857 -19.13343 -19.12797 -19.12447 -19.11787 -19.10008 -1.04088 -1.02318 -1.01691 -1.01294 -1.00495 -0.98473 -0.56826 -0.54794 -0.54102 -0.53448 -0.53240 -0.51179 -0.44217 -0.42417 -0.40276 -0.39689 -0.38463 -0.36155 -0.34533 -0.32886 -0.32548 -0.32227 -0.31241 -0.29828 -0.00474 0.03260 0.03989 0.04342 0.05893 0.10616 0.10822 0.12012 0.12330 0.13222 0.14069 0.14881 0.15937 0.16094 0.17088 0.18547 0.19864 0.20371 0.20890 0.22253 0.22623 0.23916 0.25047 0.25857 0.26009 0.26944 0.27663 0.28717 0.29641 0.30615 0.31720 0.33951 0.34450 0.37552 0.40395 0.44007 0.48681 0.49367 0.50969 0.51193 0.53833 0.55900 0.57493 0.58661 0.59281 0.60168 0.61579 0.64784 0.91567 0.92594 0.93265 0.97375 1.00025 1.00826 1.01404 1.02029 1.02882 1.03672 1.03940 1.04581 1.06215 1.06979 1.07235 1.09479 1.09803 1.11696 1.21850 1.23880 1.25839 1.26625 1.28154 1.28562 1.30452 1.31291 1.33010 1.34766 1.37824 1.38574 1.40434 1.41022 1.42832 1.45553 1.50070 1.51679 1.58334 1.58833 1.59352 1.60824 1.63554 1.68201 1.69766 1.72134 1.73470 1.76633 1.80108 1.83801 2.00810 2.01339 2.02412 2.02794 2.03893 2.22170 2.24913 2.29419 2.29855 2.31028 2.32901 2.40209 2.46183 2.49050 2.49640 2.50992 2.51921 2.65350 2.66389 2.67495 2.70384 2.73550 2.75245 2.80589 3.06126 3.08455 3.09137 3.10442 3.11717 3.13060 3.13892 3.14601 3.17159 3.17454 3.20162 3.21690 3.28269 3.30031 3.30809 3.32280 3.34095 3.35771 3.66440 3.68605 3.69130 3.72262 3.72466 3.76210 3.87624 3.89367 3.90647 3.90971 3.92000 3.93866 4.96782 4.97360 4.98299 4.99806 5.01117 5.03904 5.35605 5.37021 5.37301 5.39386 5.43657 5.45867 5.63120 5.64023 5.65954 5.67286 5.69043 5.70535 49.85904 49.86536 49.88278 49.90877 49.91786 49.95746 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 -0.695116 0.340790 0.399264 0.410030 0.271013 0.273837 -0.657085 0.391423 -0.668944 0.397080 0.265188 0.263694 -0.629267 0.352042 -0.732991 0.299659 -0.682863 0.402245 0.00000 -0.9436 3.8068 0.5524 3.9608 -34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232 1.5352 -2.6261 1.0909 -3.8611 3.0836 5.3232 7.0040 39.6469 16.0903 -1.5973 9.0750 -23.8029 -13.1810 -2.6886 5.0753 8.8286 -531.0841 -464.1656 -270.0653 -26.0495 14.2227 -22.4905 29.7149 17.5687 -1.3052 -136.7694 -127.5962 -131.0163 39.5362 10.3328 6.6354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8420247 RMSD=1.287e-09 Dipole=-0.4937121,1.3882484,-0.5071989 Quadrupole=-0.4794924,-2.5115584,2.9910508,-4.8237377,0.3095402,0.9692676 PG=C01 [X(H12O6)] 0 -0.071638989 -1.9597949141 0.2937618011 0 0.4463298228 -1.7323743402 -0.4998942224 0 0.4069797495 -1.5283148984 1.0307800034 0 -1.4287378664 0.7247043693 -0.858819334 0 1.0825254234 -0.9498134664 -2.8504705538 0 -2.8453102751 -0.4998814785 0.5462010744 0 0.8086803448 2.0556708148 0.9644928944 0 0.2709189388 1.9161427265 0.1592162982 0 1.2201683521 -0.3842171776 2.1924058151 0 1.1272851851 0.5116274442 1.8047808598 0 0.3817939816 2.766310067 1.45125164 0 2.1591751002 -0.5029417291 2.3611781798 0 1.1036675596 -0.6770049692 -1.9290203762 0 0.533614492 0.111034795 -1.8630237525 0 -0.7524039683 1.3546907326 -1.2352182558 0 -1.2158769972 1.9403742855 -1.8411282477 0 -2.2574489617 -0.5505911278 -0.2123481929 0 -1.5159439015 -1.1715347427 0.0383280885 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 geom=checkguess=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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF34 gas 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 30 293.9944710294 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) -0.0138171605 0.000000 0.974629 0.000000 0.979003 1.544718 0.000000 3.221288 3.111582 3.466488 0.000000 3.498336 2.557803 3.981850 3.616231 0.000000 3.144571 3.667185 3.445270 2.341019 5.212265 0.000000 4.165190 4.077378 3.607036 3.178361 4.864347 4.478556 0.000000 3.893371 3.711721 3.555619 2.311873 4.234457 3.962047 0.978328 0.000000 2.784970 3.108832 1.821980 4.190034 5.076362 4.387651 2.762272 3.213501 0.000000 3.135048 3.287974 2.297669 3.697759 4.879465 4.288203 1.786523 2.326781 0.980519 0.000000 4.886865 4.904008 4.315233 3.575277 5.727601 4.679885 0.961340 1.550623 3.343352 2.400903 0.000000 3.372412 3.554023 2.427249 4.974798 5.340426 5.323441 3.212641 3.777051 0.961412 1.550395 3.830804 0.000000 2.822704 1.894281 3.157613 3.085968 0.961219 4.663960 3.990859 3.431999 4.133455 3.918504 4.878910 4.421561 0.000000 3.050638 2.294319 3.328303 2.288197 1.549759 4.194606 3.442691 2.723395 4.142842 3.737072 4.249466 4.567636 0.974845 0.000000 3.713090 3.392291 3.845860 0.997991 3.359575 3.315592 2.786949 1.818479 4.320121 3.672272 3.239783 4.986197 2.837983 1.895960 0.000000 4.591117 4.248638 4.786787 1.577369 3.828134 3.782756 3.461739 2.492494 5.254278 4.563374 3.751598 5.917782 3.498383 2.531340 0.961748 0.000000 2.649484 2.964745 3.098466 1.652594 4.274868 0.961015 4.192697 3.551828 4.231353 4.080875 4.553570 5.111935 3.776248 3.309458 2.634677 3.153206 0.000000 1.665118 2.110626 2.193146 2.099572 3.891833 1.573616 4.083689 3.569488 3.570186 3.597228 4.593951 4.398767 3.313214 3.075843 2.930312 3.647790 0.999119 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:-.2367,-1.9709,.1004;-.5453,-1.6147,-.7527;.7157,-1.7464,.1296;-1.3129,.9922,.7627;-1.9248,-.3881,-2.5232;-1.2214,-.4016,2.6413;1.6764,1.7267,-.029;.7012,1.8056,-.0288;2.352,-.9454,.1541;2.1868,.0177,.0728;1.9947,2.3437,.636;2.9742,-1.1665,-.5447;-1.1079,-.3247,-2.0206;-1.1906,.4697,-1.4617;-1.1086,1.6377,.0295;-1.7211,2.3736,.1199;-1.5252,-.3289,1.7325;-1.056,-1.0422,1.2136; 1.5435398 1.3468141 1.1562709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.22D-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 -458.842024705977 -458.842024706 1 4.573801957849e+02 -1.673621699943e+03 4.634188255828e+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 7.2198 171.73 0.0252 0.000 30 31 0.69680 -458.576700755 2 Singlet-A 7.5689 163.81 0.0326 0.000 29 31 0.67188 29 32 0.16889 3 Singlet-A 7.6870 161.29 0.0338 0.000 26 31 -0.10437 28 31 0.65642 28 32 -0.11841 28 33 -0.12049 4 Singlet-A 7.7941 159.07 0.0835 0.000 26 31 -0.25720 27 31 0.61355 27 34 0.11655 5 Singlet-A 7.8182 158.58 0.0212 0.000 26 31 0.60962 26 32 0.12169 27 31 0.27006 6 Singlet-A 8.1430 152.26 0.0700 0.000 25 31 0.66234 7 Singlet-A 8.2626 150.06 0.0180 0.000 29 31 -0.12523 29 32 0.19930 29 33 -0.11618 29 35 -0.11615 30 32 0.61074 30 35 -0.10544 8 Singlet-A 8.3509 148.47 0.0104 0.000 28 31 -0.10234 29 31 0.12213 29 32 -0.34071 29 33 0.15351 29 35 0.16811 30 32 0.22335 30 33 0.42573 30 34 0.20282 9 Singlet-A 8.4048 147.52 0.0201 0.000 27 34 -0.12945 29 32 -0.14164 30 33 -0.39319 30 34 0.50719 10 Singlet-A 8.4134 147.37 0.0114 0.000 24 31 0.10004 29 32 0.34770 29 33 -0.17446 29 35 -0.15207 30 32 -0.20541 30 33 0.32278 30 34 0.35333 11 Singlet-A 8.6290 143.68 0.0135 0.000 24 31 0.16310 27 33 0.10751 28 31 0.16660 28 32 0.36758 28 33 0.41890 28 34 0.17880 28 35 -0.10798 30 33 0.16112 12 Singlet-A 8.7620 141.50 0.0060 0.000 24 31 -0.13721 26 31 -0.18917 26 32 0.56549 26 34 -0.14376 26 35 0.16750 27 32 -0.11870 29 33 -0.10047 13 Singlet-A 8.7972 140.94 0.0281 0.000 24 31 -0.20101 26 32 -0.10862 27 34 0.39736 28 34 -0.12652 29 32 -0.19882 29 33 -0.30408 29 34 0.14284 29 35 -0.12658 30 34 0.17885 30 35 -0.11785 14 Singlet-A 8.8175 140.61 0.0047 0.000 24 31 0.10066 26 32 0.12177 27 34 0.42999 28 34 -0.13424 29 32 0.24043 29 33 0.33701 29 34 -0.17902 29 35 0.12873 30 34 0.12841 15 Singlet-A 8.8836 139.57 0.0163 0.000 24 31 0.58733 26 32 0.10168 29 32 -0.22159 29 33 -0.18231 16 Singlet-A 8.9843 138.00 0.0007 0.000 27 32 -0.20405 28 32 0.51807 28 33 -0.39502 17 Singlet-A 8.9986 137.78 0.0059 0.000 24 31 0.12135 29 33 0.20987 29 34 0.64802 18 Singlet-A 9.0069 137.65 0.0021 0.000 26 32 -0.10058 27 32 -0.40136 27 33 0.11350 28 32 -0.11376 28 33 0.10686 29 33 -0.14486 30 35 0.49614 19 Singlet-A 9.0773 136.59 0.0054 0.000 26 32 0.12005 27 32 0.48222 28 33 -0.17164 30 35 0.44432 20 Singlet-A 9.1771 135.10 0.0069 0.000 23 31 -0.11644 26 32 -0.19495 26 33 0.44938 26 34 -0.15471 26 35 0.19435 27 33 -0.38420 PT1338.600S Fri Sep 30 02:34:23 2022 -19.14857 -19.13343 -19.12797 -19.12447 -19.11787 -19.10008 -1.04088 -1.02318 -1.01691 -1.01294 -1.00495 -0.98473 -0.56826 -0.54794 -0.54102 -0.53448 -0.53240 -0.51179 -0.44217 -0.42417 -0.40276 -0.39689 -0.38463 -0.36155 -0.34533 -0.32886 -0.32548 -0.32227 -0.31241 -0.29828 -0.00474 0.03260 0.03989 0.04342 0.05893 0.10616 0.10822 0.12012 0.12330 0.13222 0.14069 0.14881 0.15937 0.16094 0.17088 0.18547 0.19864 0.20371 0.20890 0.22253 0.22623 0.23916 0.25047 0.25857 0.26009 0.26944 0.27663 0.28717 0.29641 0.30615 0.31720 0.33951 0.34450 0.37552 0.40395 0.44007 0.48681 0.49367 0.50969 0.51193 0.53833 0.55900 0.57493 0.58661 0.59281 0.60168 0.61579 0.64784 0.91567 0.92594 0.93265 0.97375 1.00025 1.00826 1.01404 1.02029 1.02882 1.03672 1.03940 1.04581 1.06215 1.06979 1.07235 1.09479 1.09803 1.11696 1.21850 1.23880 1.25839 1.26625 1.28154 1.28562 1.30452 1.31291 1.33010 1.34766 1.37824 1.38574 1.40434 1.41022 1.42832 1.45553 1.50070 1.51679 1.58334 1.58833 1.59352 1.60824 1.63554 1.68201 1.69766 1.72134 1.73470 1.76633 1.80108 1.83801 2.00810 2.01339 2.02412 2.02794 2.03893 2.22170 2.24913 2.29419 2.29855 2.31028 2.32901 2.40209 2.46183 2.49050 2.49640 2.50992 2.51921 2.65350 2.66389 2.67495 2.70384 2.73550 2.75245 2.80589 3.06126 3.08455 3.09137 3.10442 3.11717 3.13060 3.13892 3.14601 3.17159 3.17454 3.20162 3.21690 3.28269 3.30031 3.30809 3.32280 3.34095 3.35771 3.66440 3.68605 3.69130 3.72262 3.72466 3.76210 3.87624 3.89367 3.90647 3.90971 3.92000 3.93866 4.96782 4.97360 4.98299 4.99806 5.01117 5.03904 5.35605 5.37021 5.37301 5.39386 5.43657 5.45867 5.63120 5.64023 5.65954 5.67286 5.69043 5.70535 49.85904 49.86536 49.88278 49.90877 49.91786 49.95746 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 -0.695116 0.340790 0.399264 0.410030 0.271013 0.273837 -0.657085 0.391423 -0.668944 0.397080 0.265188 0.263694 -0.629267 0.352042 -0.732991 0.299659 -0.682863 0.402245 -0.00000 -0.9436 3.8068 0.5524 3.9608 -34.8666 -39.0278 -35.3109 -3.8611 3.0836 5.3232 1.5352 -2.6261 1.0909 -3.8611 3.0836 5.3232 7.0040 39.6469 16.0903 -1.5973 9.0750 -23.8029 -13.1810 -2.6886 5.0753 8.8286 -531.0841 -464.1656 -270.0653 -26.0495 14.2227 -22.4905 29.7149 17.5687 -1.3052 -136.7694 -127.5962 -131.0163 39.5362 10.3328 6.6354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8420247 RMSD=1.287e-09 PG=C01 [X(H12O6)] 0 -0.071638989 -1.9597949141 0.2937618011 0 0.4463298228 -1.7323743402 -0.4998942224 0 0.4069797495 -1.5283148984 1.0307800034 0 -1.4287378664 0.7247043693 -0.858819334 0 1.0825254234 -0.9498134664 -2.8504705538 0 -2.8453102751 -0.4998814785 0.5462010744 0 0.8086803448 2.0556708148 0.9644928944 0 0.2709189388 1.9161427265 0.1592162982 0 1.2201683521 -0.3842171776 2.1924058151 0 1.1272851851 0.5116274442 1.8047808598 0 0.3817939816 2.766310067 1.45125164 0 2.1591751002 -0.5029417291 2.3611781798 0 1.1036675596 -0.6770049692 -1.9290203762 0 0.533614492 0.111034795 -1.8630237525 0 -0.7524039683 1.3546907326 -1.2352182558 0 -1.2158769972 1.9403742855 -1.8411282477 0 -2.2574489617 -0.5505911278 -0.2123481929 0 -1.5159439015 -1.1715347427 0.0383280885 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 geom=checkguess=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:-.0716,-1.9598,.2938;.4463,-1.7324,-.4999;.407,-1.5283,1.0308;-1.4287,.7247,-.8588;1.0825,-.9498,-2.8505;-2.8453,-.4999,.5462;.8087,2.0557,.9645;.2709,1.9161,.1592;1.2202,-.3842,2.1924;1.1273,.5116,1.8048;.3818,2.7663,1.4513;2.1592,-.5029,2.3612;1.1037,-.677,-1.929;.5336,.111,-1.863;-.7524,1.3547,-1.2352;-1.2159,1.9404,-1.8411;-2.2574,-.5506,-.2123;-1.5159,-1.1715,.0383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF34 gas 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 30 293.9944710294 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) -0.0138171605 0.000000 0.974629 0.000000 0.979003 1.544718 0.000000 3.221288 3.111582 3.466488 0.000000 3.498336 2.557803 3.981850 3.616231 0.000000 3.144571 3.667185 3.445270 2.341019 5.212265 0.000000 4.165190 4.077378 3.607036 3.178361 4.864347 4.478556 0.000000 3.893371 3.711721 3.555619 2.311873 4.234457 3.962047 0.978328 0.000000 2.784970 3.108832 1.821980 4.190034 5.076362 4.387651 2.762272 3.213501 0.000000 3.135048 3.287974 2.297669 3.697759 4.879465 4.288203 1.786523 2.326781 0.980519 0.000000 4.886865 4.904008 4.315233 3.575277 5.727601 4.679885 0.961340 1.550623 3.343352 2.400903 0.000000 3.372412 3.554023 2.427249 4.974798 5.340426 5.323441 3.212641 3.777051 0.961412 1.550395 3.830804 0.000000 2.822704 1.894281 3.157613 3.085968 0.961219 4.663960 3.990859 3.431999 4.133455 3.918504 4.878910 4.421561 0.000000 3.050638 2.294319 3.328303 2.288197 1.549759 4.194606 3.442691 2.723395 4.142842 3.737072 4.249466 4.567636 0.974845 0.000000 3.713090 3.392291 3.845860 0.997991 3.359575 3.315592 2.786949 1.818479 4.320121 3.672272 3.239783 4.986197 2.837983 1.895960 0.000000 4.591117 4.248638 4.786787 1.577369 3.828134 3.782756 3.461739 2.492494 5.254278 4.563374 3.751598 5.917782 3.498383 2.531340 0.961748 0.000000 2.649484 2.964745 3.098466 1.652594 4.274868 0.961015 4.192697 3.551828 4.231353 4.080875 4.553570 5.111935 3.776248 3.309458 2.634677 3.153206 0.000000 1.665118 2.110626 2.193146 2.099572 3.891833 1.573616 4.083689 3.569488 3.570186 3.597228 4.593951 4.398767 3.313214 3.075843 2.930312 3.647790 0.999119 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:-.2367,-1.9709,.1004;-.5453,-1.6147,-.7527;.7157,-1.7464,.1296;-1.3129,.9922,.7627;-1.9248,-.3881,-2.5232;-1.2214,-.4016,2.6413;1.6764,1.7267,-.029;.7012,1.8056,-.0288;2.352,-.9454,.1541;2.1868,.0177,.0728;1.9947,2.3437,.636;2.9742,-1.1665,-.5447;-1.1079,-.3247,-2.0206;-1.1906,.4697,-1.4617;-1.1086,1.6377,.0295;-1.7211,2.3736,.1199;-1.5252,-.3289,1.7325;-1.056,-1.0422,1.2136; 1.5435398 1.3468141 1.1562709 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= 2.56D-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 -458.846940936771 -458.861244739568 -0.014303802797 -458.861343931333 -0.000099191765 -458.861400175736 -0.000056244403 -458.861414201352 -0.000014025616 -458.861414317122 -0.000000115769 -458.861414355587 -0.000000038465 -458.861414358479 -0.000000002892 -458.861414358534 -0.000000000055 -458.861414359 9 4.573271421293e+02 -1.673676482001e+03 4.635072716438e+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. PT472.700S Fri Sep 30 02:35:27 2022 -19.14626 -19.13247 -19.12723 -19.12333 -19.11759 -19.10009 -1.03795 -1.02093 -1.01464 -1.01074 -1.00304 -0.98318 -0.56516 -0.54567 -0.53879 -0.53202 -0.53068 -0.51053 -0.44086 -0.42409 -0.40269 -0.39630 -0.38485 -0.36233 -0.34370 -0.32857 -0.32485 -0.32211 -0.31260 -0.29876 -0.00496 0.03184 0.03895 0.04271 0.05831 0.10461 0.10809 0.12011 0.12260 0.13206 0.14053 0.14779 0.15797 0.16009 0.17035 0.18313 0.19612 0.20130 0.20719 0.21951 0.22205 0.23373 0.24666 0.25603 0.25706 0.26446 0.27203 0.28443 0.29227 0.30138 0.30852 0.33277 0.33329 0.36402 0.39118 0.42711 0.46482 0.47501 0.48245 0.49005 0.50964 0.52137 0.53092 0.53850 0.55021 0.55675 0.57170 0.58361 0.59913 0.62587 0.63135 0.64915 0.67062 0.67743 0.69968 0.72657 0.72930 0.74562 0.76479 0.77616 0.80027 0.81440 0.83114 0.84344 0.84973 0.85464 0.86367 0.87224 0.87599 0.89873 0.90760 0.92517 0.93289 0.95177 0.95888 0.96853 0.97200 0.97992 1.01002 1.01391 1.01899 1.04103 1.05261 1.06467 1.06834 1.08611 1.10206 1.10700 1.11079 1.11798 1.13089 1.13425 1.15037 1.15731 1.18527 1.19641 1.20916 1.22222 1.24650 1.25574 1.26861 1.27925 1.30254 1.30795 1.31433 1.34757 1.35932 1.39088 1.39552 1.42273 1.46593 1.47733 1.49971 1.51728 1.52699 1.53120 1.55300 1.56161 1.57379 1.59149 1.61364 1.65871 1.67966 1.69431 1.74745 1.78318 1.80152 1.82332 1.84359 1.95867 1.98867 2.06721 2.09479 2.14011 2.15968 2.20486 2.22163 2.30728 2.68545 2.69724 2.71470 2.72048 2.73621 2.74190 2.77397 2.79581 2.83013 2.88216 2.91102 2.93662 3.08715 3.09505 3.12336 3.14814 3.15976 3.17799 3.21145 3.23266 3.23550 3.28575 3.29866 3.30633 3.33000 3.33341 3.35792 3.37998 3.40346 3.41030 3.42777 3.43397 3.44835 3.45491 3.46346 3.47587 3.49392 3.51150 3.51775 3.52774 3.54818 3.60717 3.74519 3.77065 3.78679 3.84542 3.86208 3.90483 3.98564 3.99255 4.02092 4.02298 4.03761 4.11394 4.12627 4.15358 4.15716 4.18784 4.22638 4.28643 4.29312 4.31317 4.32855 4.35367 4.37623 4.38615 4.62047 4.62686 4.63666 4.64430 4.65631 4.70698 4.79495 4.82157 4.82759 4.85840 4.85983 4.87982 5.06925 5.07572 5.09730 5.10413 5.11635 5.12816 5.13348 5.14308 5.14767 5.18011 5.18848 5.22837 5.24780 5.25972 5.27392 5.28896 5.30963 5.32020 5.34171 5.35991 5.37507 5.38749 5.40373 5.40695 5.43687 5.45962 5.46753 5.48454 5.49330 5.50549 5.52878 5.56261 5.57236 5.58504 5.59031 5.60080 5.61425 5.63322 5.66387 5.69861 5.72025 5.74240 5.77652 5.78233 5.79019 5.81126 5.85810 5.89459 6.88909 6.93638 6.95744 6.96808 6.99783 7.00005 7.01629 7.02267 7.05523 7.06802 7.08643 7.14718 14.34281 14.35725 14.36581 14.37259 14.38194 14.38930 14.40372 14.40482 14.40869 14.41705 14.43304 14.43667 14.44769 14.45370 14.45537 14.47400 14.48260 14.48689 14.65722 14.65892 14.66615 14.66940 14.67331 14.70687 15.02570 15.04596 15.06783 15.07829 15.07988 15.09876 49.98025 49.98711 50.00467 50.01956 50.04999 50.06721 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 -0.735038 0.347942 0.413361 0.477253 0.229730 0.226444 -0.659679 0.415874 -0.673615 0.441340 0.231409 0.229231 -0.613509 0.376235 -0.722959 0.253292 -0.717705 0.480394 -0.00000 -0.8753 3.5731 0.5140 3.7145 -34.6998 -38.6267 -35.1185 -3.7137 2.8781 5.0456 1.4486 -2.4784 1.0298 -3.7137 2.8781 5.0456 6.7773 37.4843 15.3133 -1.4542 8.6239 -22.5337 -12.6195 -2.9323 4.9736 8.2186 -529.8402 -460.7252 -269.1720 -25.3803 12.8468 -21.8900 27.8048 16.8020 -0.1986 -135.7759 -126.9300 -130.8023 38.1845 10.4391 6.7908 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8614144 RMSD=9.395e-09 Dipole=-0.4597199,1.3037873,-0.4737303 Quadrupole=-0.4245197,-2.3914973,2.816017,-4.5887671,0.3124902,0.880795 PG=C01 [X(H12O6)] 0 -0.071638989 -1.9597949141 0.2937618011 0 0.4463298228 -1.7323743402 -0.4998942224 0 0.4069797495 -1.5283148984 1.0307800034 0 -1.4287378664 0.7247043693 -0.858819334 0 1.0825254234 -0.9498134664 -2.8504705538 0 -2.8453102751 -0.4998814785 0.5462010744 0 0.8086803448 2.0556708148 0.9644928944 0 0.2709189388 1.9161427265 0.1592162982 0 1.2201683521 -0.3842171776 2.1924058151 0 1.1272851851 0.5116274442 1.8047808598 0 0.3817939816 2.766310067 1.45125164 0 2.1591751002 -0.5029417291 2.3611781798 0 1.1036675596 -0.6770049692 -1.9290203762 0 0.533614492 0.111034795 -1.8630237525 0 -0.7524039683 1.3546907326 -1.2352182558 0 -1.2158769972 1.9403742855 -1.8411282477 0 -2.2574489617 -0.5505911278 -0.2123481929 0 -1.5159439015 -1.1715347427 0.0383280885