Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF13 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8396,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.6289;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212884/Gau-20273.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212884/" 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 CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.962 0.9759 1.8742 1.8273 0.9621 0.9759 1.7636 0.9794 0.9626 0.9884 0.9833 0.9618 1.7712 1.7505 1.7104 0.9819 1.7329 0.9874 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 3 6 6 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 6 8 11 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 104.3816 103.555 92.7648 90.024 123.9963 99.2013 123.2493 110.9488 106.6451 104.3871 100.3548 101.7041 104.2662 97.0349 97.0285 105.1659 104.5735 95.3337 101.4988 104.094 102.6805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 7 9 7 9 13 1 1 7 9 7 9 13 3 5 6 10 11 14 16 3 5 6 10 11 14 16 7 13 17 17 15 13 15 7 13 17 17 15 13 15 9 4 12 1 2 7 3 9 4 12 1 2 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5559 176.3782 176.6839 172.419 173.6198 171.5288 175.1233 173.8112 188.0294 180.7831 187.7076 176.5521 175.3756 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 5 5 5 2 2 3 3 3 3 6 6 8 8 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 6 8 11 6 8 11 14 16 14 16 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 11 4 11 178.2923 46.009 -70.8464 -79.2456 148.4712 31.6157 174.6283 77.1298 69.9103 -27.5882 74.2947 -31.3518 165.4401 59.7936 -55.1654 -160.8119 77.2677 -27.4072 -151.5254 103.7998 -21.5667 -126.2416 -27.1221 70.7496 -133.5755 -35.7038 68.3582 175.4472 -36.1535 70.9355 -74.6782 30.9923 -179.4969 -73.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.4394251322 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= 2.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00161 0.00178 0.00372 0.00407 0.00515 0.00641 0.00830 0.00943 0.01056 0.01217 0.01353 0.01454 0.01630 0.02206 0.03637 0.03841 0.04342 0.04817 0.04867 0.05176 0.05289 0.05569 0.05781 0.05987 0.06254 0.06592 0.06862 0.07189 0.07433 0.07539 0.08067 0.08125 0.09059 0.10962 0.11446 0.46708 0.47166 0.48122 0.48983 0.49880 0.50963 0.52241 0.54940 0.54954 0.55062 0.55313 0.59499 -3.19983182e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82359 1.85209 3.51276 3.43375 1.82381 1.85062 3.37859 1.85559 1.82332 1.86419 1.86085 1.82368 3.42436 3.35772 3.34187 1.85541 3.34591 1.86613 1.82394 1.83568 1.93906 1.64754 1.56696 2.19007 1.77094 2.11983 1.91316 1.86292 1.83451 1.73473 1.90131 1.82113 1.71238 1.75051 1.93733 1.83642 1.65903 1.85342 1.83391 1.89689 2.89709 3.01729 3.05224 3.07144 2.98685 3.03222 2.99981 3.06702 3.01288 3.17217 3.13718 3.33145 3.13995 3.05149 2.97631 0.70834 -1.39775 -1.36990 2.64532 0.53923 -3.08124 1.43750 1.33644 -0.42801 1.35582 -0.50668 2.94356 1.08106 -0.96779 -2.83030 1.21321 -0.77930 -2.74659 1.54408 -0.56296 -2.55548 -0.66583 1.07928 -2.56481 -0.81970 1.61096 -2.71988 -0.34957 1.60278 -1.45349 0.50040 2.98864 -1.34066 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00023 -0.00032 0.00001 0.00001 -0.00013 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00019 -0.00027 0.00006 0.00001 -0.00009 0.00002 -0.00001 -0.00003 0.00008 0.00022 -0.00024 0.00011 -0.00002 0.00005 0.00010 -0.00001 0.00003 -0.00007 0.00002 0.00001 -0.00007 0.00006 -0.00034 -0.00009 0.00006 0.00007 0.00001 0.00005 0.00016 -0.00010 -0.00012 0.00004 -0.00011 0.00004 0.00003 -0.00024 -0.00016 0.00011 -0.00001 -0.00008 -0.00022 -0.00010 -0.00022 -0.00019 -0.00013 -0.00007 -0.00004 0.00002 -0.00029 -0.00032 -0.00034 -0.00036 -0.00007 0.00006 -0.00033 -0.00020 -0.00012 0.00000 0.00034 0.00029 0.00030 0.00025 0.00045 0.00039 0.00036 0.00031 0.00036 0.00031 -0.00057 -0.00050 -0.00058 -0.00051 0.00058 0.00024 0.00057 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00023 -0.00032 0.00001 0.00001 -0.00013 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00019 -0.00027 0.00006 0.00001 -0.00009 0.00002 -0.00001 -0.00003 0.00008 0.00022 -0.00024 0.00011 -0.00002 0.00005 0.00010 -0.00001 0.00003 -0.00007 0.00002 0.00001 -0.00007 0.00006 -0.00034 -0.00009 0.00006 0.00007 0.00001 0.00005 0.00016 -0.00010 -0.00012 0.00004 -0.00011 0.00004 0.00003 -0.00024 -0.00016 0.00011 -0.00001 -0.00008 -0.00022 -0.00010 -0.00022 -0.00019 -0.00013 -0.00007 -0.00004 0.00002 -0.00029 -0.00032 -0.00034 -0.00036 -0.00007 0.00006 -0.00033 -0.00020 -0.00012 0.00000 0.00034 0.00029 0.00030 0.00025 0.00045 0.00039 0.00036 0.00031 0.00036 0.00031 -0.00057 -0.00050 -0.00058 -0.00051 0.00058 0.00024 0.00057 0.00023 1.82359 1.85211 3.51252 3.43343 1.82382 1.85062 3.37845 1.85558 1.82331 1.86418 1.86085 1.82367 3.42417 3.35744 3.34193 1.85542 3.34582 1.86615 1.82394 1.83565 1.93914 1.64775 1.56672 2.19017 1.77092 2.11988 1.91326 1.86291 1.83455 1.73466 1.90133 1.82115 1.71231 1.75057 1.93699 1.83633 1.65909 1.85349 1.83392 1.89694 2.89725 3.01719 3.05212 3.07148 2.98674 3.03226 2.99984 3.06678 3.01272 3.17229 3.13717 3.33136 3.13973 3.05139 2.97609 0.70815 -1.39788 -1.36997 2.64527 0.53924 -3.08153 1.43718 1.33610 -0.42837 1.35576 -0.50662 2.94324 1.08086 -0.96791 -2.83029 1.21355 -0.77902 -2.74628 1.54433 -0.56252 -2.55508 -0.66547 1.07958 -2.56445 -0.81940 1.61039 -2.72038 -0.35015 1.60227 -1.45290 0.50064 2.98922 -1.34043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001051 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.741877e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.965 0.9801 1.8589 1.8171 0.9651 0.9793 1.7879 0.9819 0.9649 0.9865 0.9847 0.965 1.8121 1.7768 1.7684 0.9818 1.7706 0.9875 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 3 6 6 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 6 8 11 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 105.177 111.1 94.3969 89.7799 125.4815 101.4672 121.4574 109.616 106.7372 105.1099 99.3926 108.9368 104.3433 98.1121 100.2967 111.0007 105.219 95.0556 106.193 105.0751 108.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 7 9 7 9 13 1 1 7 9 7 9 3 5 6 10 11 14 16 3 5 6 10 11 14 7 13 17 17 15 13 15 7 13 17 17 15 13 9 4 12 1 2 7 3 9 4 12 1 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8781 174.8806 175.9806 171.134 173.7334 171.8765 175.7271 172.6256 181.7521 179.7473 190.8779 179.9059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 5 5 5 2 2 3 3 3 3 6 6 8 8 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 6 8 11 6 8 11 14 16 14 16 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 11 4 170.53 40.5851 -80.0851 -78.4895 151.5656 30.8953 -176.542 82.3625 76.5723 -24.5232 77.6829 -29.0308 168.6538 61.9401 -55.4503 -162.164 69.5121 -44.6508 -157.3678 88.4694 -32.2553 -146.4182 -38.1492 61.838 -146.9526 -46.9654 92.3013 -155.8376 -20.0286 91.8325 -83.2786 28.6708 171.2367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149368375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8585,-1.3216,.4322;-2.7451,-1.1941,.0813;-1.615,-.4502,.7979;-1.3463,2.0566,-1.722;-.7567,-1.1012,-1.0678;.6089,.3266,1.7483;-.8475,1.158,1.2024;-1.2828,1.8493,1.7115;2.3053,-.7786,-.555;2.0079,-.5826,.3615;-.7302,1.5119,.287;2.64,.0616,-.8824;-.1506,-.8395,-1.7865;.7419,-.8886,-1.3803;-.4799,1.8205,-1.3767;-.3615,.8733,-1.629;1.3805,-.2386,1.9591;.9912,-1.0795,2.2187; 0.000000 0.961977 0.000000 0.975887 1.531046 0.000000 4.039167 3.971847 3.564604 0.000000 1.874234 2.298544 2.154428 3.278303 0.000000 3.246055 4.042369 2.540123 4.342721 3.440075 0.000000 2.786402 3.223420 1.827346 3.099752 3.204121 1.763612 0.000000 3.467355 3.749401 2.496542 3.440395 4.087425 2.428661 0.962568 0.000000 4.313544 5.107262 4.160110 4.768009 3.121272 3.066696 4.096173 4.991690 0.000000 3.937034 4.800369 3.651438 4.749438 3.155094 2.169584 3.448172 4.308723 0.983322 0.000000 3.053319 3.380014 2.212190 2.170790 2.943548 2.309498 0.988414 1.564784 3.894771 3.448137 0.000000 4.886563 5.612984 4.603324 4.536049 3.594984 3.334188 4.208472 5.031193 0.961850 1.536909 3.850886 0.000000 2.841139 3.216557 2.995894 3.133911 0.975853 3.798954 3.661919 4.555003 2.748011 3.056014 3.188197 3.068725 0.000000 3.199209 3.793322 3.239097 3.626500 1.545499 3.358972 3.658562 4.599423 1.771202 2.174898 3.272493 2.180252 0.981860 0.000000 3.878837 4.042890 3.342686 0.962137 2.951017 3.630836 2.688028 3.190983 3.897098 3.871090 1.710427 3.615506 2.711531 2.971886 0.000000 3.362547 3.588978 3.035220 1.542320 2.090351 3.556208 2.886820 3.600018 3.315632 3.419869 2.052925 3.197683 1.732931 2.093680 0.987398 0.000000 3.741107 4.632499 3.219645 5.123909 3.804476 0.979436 2.736272 3.393202 2.732710 1.750496 3.211787 3.122658 4.090895 3.461497 4.339196 4.140671 0.000000 3.372126 4.305991 3.034231 5.552307 3.722480 1.531116 3.069181 3.742405 3.084020 2.174804 3.661957 3.692972 4.171735 3.612691 4.847753 4.521886 0.962289 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:-1.1899,.8877,1.7999;-2.1338,.7997,1.9634;-1.132,1.2057,.8791;-2.3378,-1.192,-1.4669;-.6619,-.848,1.3296;.9218,1.5365,-.5784;-.8091,1.4451,-.9035;-1.2769,2.0807,-1.4546;2.1749,-1.1859,.0723;2.095,-.216,-.0686;-1.0602,.5472,-1.2315;2.1357,-1.5601,-.8129;-.385,-1.6951,.9321;.5556,-1.5525,.6894;-1.3809,-1.1079,-1.5207;-1.0543,-1.4194,-.6425;1.8554,1.5046,-.2837;1.8264,1.8287,.6219; 1.5619125 1.4129444 1.2093628 -19.12905 -19.12425 -19.12383 -19.12348 -19.12118 -19.11169 -1.02998 -1.01848 -1.01388 -1.01295 -1.00164 -0.99237 -0.54665 -0.53253 -0.53153 -0.52899 -0.52620 -0.52203 -0.43211 -0.42434 -0.40294 -0.39988 -0.39443 -0.37833 -0.33038 -0.32549 -0.32360 -0.32318 -0.32027 -0.31253 0.00865 0.05030 0.05506 0.06317 0.08750 0.10362 0.11769 0.12214 0.12342 0.15068 0.15293 0.15334 0.16560 0.17434 0.17846 0.18251 0.19213 0.20119 0.21431 0.21951 0.22657 0.24783 0.25175 0.25605 0.26224 0.26981 0.27275 0.28625 0.29155 0.29729 0.34132 0.39014 0.40432 0.43095 0.44006 0.46715 0.51405 0.52684 0.53035 0.53067 0.54234 0.55831 0.57396 0.59463 0.61983 0.63653 0.64692 0.66620 0.91730 0.93083 0.94290 0.96387 0.97487 0.98643 1.01562 1.03081 1.04096 1.05000 1.06362 1.07073 1.07645 1.09009 1.09388 1.10072 1.11435 1.12071 1.20452 1.23061 1.24973 1.26337 1.27043 1.28790 1.31438 1.32718 1.36497 1.37528 1.38626 1.42893 1.43433 1.43610 1.45772 1.47332 1.51454 1.51821 1.56966 1.60270 1.61494 1.62675 1.63914 1.67127 1.69697 1.72749 1.74989 1.77842 1.80361 1.82858 2.02463 2.02899 2.03431 2.04273 2.06643 2.23812 2.28060 2.31864 2.33948 2.36744 2.40527 2.45878 2.54814 2.59694 2.62972 2.64399 2.64935 2.70487 2.72256 2.74200 2.75809 2.76802 2.80060 2.83179 3.06269 3.07663 3.09240 3.10862 3.11754 3.12570 3.13062 3.14131 3.16131 3.17274 3.19307 3.22037 3.29574 3.31060 3.31239 3.33610 3.34677 3.35973 3.68560 3.69964 3.71891 3.73097 3.73605 3.76097 3.88814 3.90349 3.92701 3.92942 3.93946 3.95635 4.99890 5.00593 5.01018 5.02141 5.04147 5.06022 5.35616 5.38704 5.41254 5.41431 5.46842 5.47888 5.64237 5.66488 5.67162 5.68391 5.69342 5.74645 49.86896 49.88940 49.89666 49.91998 49.93401 49.98018 1-A. -5.8251 3.7539 -2.4050 7.3354 -34.6435 -44.7775 -44.8955 -4.0232 1.2539 2.7280 6.7953 -3.3387 -3.4566 -4.0232 1.2539 2.7280 -66.4002 25.3598 -7.8452 -8.2153 2.8360 -2.3010 -5.5992 10.5689 -15.3569 16.1336 -536.3648 -487.9917 -372.9947 7.0897 -1.8229 -33.4014 11.8401 -4.8093 -24.8236 -168.7774 -105.1428 -145.7797 39.5221 21.7094 -17.4430 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:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; 0.000000 0.965005 0.000000 0.980085 1.544998 0.000000 4.227354 4.326031 3.748068 0.000000 1.858870 2.382891 2.166867 3.399111 0.000000 3.220631 4.047676 2.544257 4.413623 3.426378 0.000000 2.776397 3.260973 1.817061 3.241612 3.220102 1.787872 0.000000 3.481960 3.808328 2.503581 3.625697 4.122371 2.434730 0.964857 0.000000 4.282838 5.158294 4.229217 4.977619 3.141361 3.162576 4.287328 5.185323 0.000000 3.936466 4.861800 3.727983 4.890413 3.179579 2.257084 3.603096 4.453670 0.984720 0.000000 3.079623 3.494634 2.233291 2.298299 2.999914 2.313839 0.986486 1.565988 4.141254 3.624212 0.000000 5.027162 5.869558 4.862877 4.964118 3.762559 3.565076 4.625044 5.463810 0.965050 1.548040 4.341065 0.000000 2.828358 3.320000 3.008922 3.195828 0.979303 3.777050 3.682189 4.594176 2.790131 3.073868 3.246537 3.237476 0.000000 3.182972 3.874901 3.279521 3.720119 1.549016 3.380305 3.740323 4.690911 1.812096 2.199043 3.395700 2.313017 0.981843 0.000000 3.941357 4.253210 3.406385 0.965120 3.007884 3.621287 2.736999 3.269499 4.111386 3.984438 1.768443 4.070060 2.749332 3.056216 0.000000 3.402007 3.772895 3.078333 1.551458 2.140873 3.536549 2.913751 3.651070 3.496064 3.510847 2.100086 3.589216 1.770579 2.172658 0.987515 0.000000 3.784509 4.691836 3.286159 5.159762 3.833535 0.981934 2.767046 3.393049 2.759984 1.776829 3.212395 3.179571 4.089769 3.482787 4.297032 4.109792 0.000000 3.645380 4.557659 3.291858 5.803327 4.019802 1.545566 3.178435 3.769357 3.194597 2.277604 3.791985 3.796298 4.435417 3.867406 4.998287 4.718267 0.965189 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:-1.1205,.6089,1.9426;-2.0185,.5224,2.2852;-1.2222,1.0132,1.0556;-2.3055,-1.448,-1.5554;-.4945,-1.0145,1.2883;.6654,1.6499,-.5272;-1.101,1.4394,-.7067;-1.6424,2.0949,-1.1628;2.3847,-.9445,.0338;2.153,-.0063,-.1554;-1.2893,.5696,-1.1322;2.6031,-1.3278,-.8245;-.1637,-1.7909,.7916;.7581,-1.552,.5524;-1.3918,-1.1382,-1.58;-.9824,-1.4717,-.7455;1.6406,1.675,-.4159;1.7877,2.1726,.3979; 1.5335425 1.3534057 1.1738057 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= 3.24D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -2.29178830e+00 1.47690851e+00 -9.46180998e-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 0.001750722 -0.002537798 -0.000682038 -0.003432205 -0.000489988 -0.000997819 0.001473591 0.003072502 0.001778485 -0.002743943 0.001857982 -0.001612253 -0.001760437 -0.001260142 0.001867730 -0.002680191 0.001693763 -0.000576374 0.000177620 -0.001693344 0.000790224 -0.000900225 0.001498838 0.001430762 0.000400405 -0.002928715 -0.001291248 -0.000215208 0.000456326 0.002153898 0.000277022 0.000854164 -0.000293892 0.002173037 0.002774687 -0.001655667 -0.000388781 -0.000225614 -0.002724801 0.001509185 -0.000484078 0.000340309 0.001908525 0.001341471 0.000171817 0.000373861 -0.001417845 -0.000784663 0.002912165 0.000663056 0.000301854 -0.000835143 -0.003175266 0.001783675 0.003432205 0.001674135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877771513445 -458.877773043396 -0.000001529951 -458.877773044462 -0.000000001065 -458.877773063016 -0.000000018554 -458.877773063459 -0.000000000443 -458.877773063457 0.000000000002 -458.877773063 6 4.572891547045e+02 -1.674316070851e+03 4.635947811274e+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) PT7974.900S Fri Sep 30 02:41:24 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 -0.704352 0.312450 0.394394 0.315002 0.380077 0.406667 -0.765726 0.349073 -0.733559 0.422737 0.416356 0.304680 -0.792065 0.412019 -0.730786 0.411834 -0.699453 0.300653 -0.00000 -19.13170 -19.12452 -19.12393 -19.12342 -19.12156 -19.11187 -1.02783 -1.01569 -1.01223 -1.01065 -1.00126 -0.99164 -0.54783 -0.53315 -0.53046 -0.52964 -0.52531 -0.52048 -0.42998 -0.42501 -0.40119 -0.39616 -0.39240 -0.37480 -0.33185 -0.32475 -0.32381 -0.32336 -0.32040 -0.31276 0.00884 0.04875 0.05561 0.06164 0.08514 0.10416 0.11770 0.12101 0.12381 0.14772 0.14905 0.15248 0.16464 0.16879 0.17650 0.18719 0.19454 0.19626 0.20295 0.22049 0.23092 0.24330 0.24874 0.25621 0.25941 0.27121 0.27235 0.28389 0.28722 0.29127 0.32756 0.38548 0.39771 0.40822 0.41931 0.46624 0.49822 0.51079 0.52380 0.53068 0.54434 0.56382 0.57223 0.59552 0.61244 0.62769 0.64318 0.64880 0.91921 0.93690 0.95316 0.97176 0.98038 0.98610 1.01424 1.02751 1.03705 1.04839 1.06299 1.06730 1.07305 1.07900 1.08693 1.09013 1.10605 1.11447 1.22778 1.23801 1.25693 1.25914 1.27183 1.28238 1.29257 1.32910 1.34449 1.35478 1.37863 1.39855 1.41344 1.42450 1.44260 1.45736 1.49717 1.51800 1.57191 1.60538 1.60742 1.62392 1.63028 1.65861 1.71756 1.72047 1.75665 1.77121 1.79694 1.83137 2.02307 2.02678 2.02913 2.03751 2.05758 2.22609 2.26732 2.29244 2.31062 2.34601 2.37266 2.42537 2.54381 2.56920 2.59230 2.59559 2.59904 2.69085 2.70688 2.72042 2.74544 2.75379 2.77095 2.82402 3.06111 3.08032 3.08334 3.10152 3.10945 3.12015 3.12561 3.13713 3.14362 3.15460 3.18157 3.20908 3.28883 3.30075 3.30572 3.33300 3.33491 3.35951 3.68327 3.69471 3.71102 3.72220 3.73182 3.74102 3.88471 3.89515 3.91168 3.91950 3.93241 3.94292 4.99218 4.99923 5.00694 5.01541 5.02880 5.04722 5.34362 5.37687 5.39685 5.40192 5.45826 5.47024 5.63548 5.64482 5.66222 5.67198 5.68646 5.73406 49.86163 49.88268 49.88859 49.90937 49.92753 49.95978 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 -0.718043 0.321280 0.394645 0.320121 0.379498 0.411729 -0.743304 0.349217 -0.729239 0.409764 0.401590 0.308925 -0.785812 0.411867 -0.734851 0.408431 -0.710886 0.305069 -0.00000 -2.19866481e+00 1.49914175e+00 -6.61111888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5884 3.8104 -1.6804 6.9695 -30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711 8.6996 -2.5898 -6.1098 -2.7365 -1.3077 4.2711 -53.9265 31.9372 0.8748 -8.8525 0.3167 -7.5517 -11.8293 5.9986 -10.8522 16.0651 -533.7547 -478.1487 -378.5947 6.7161 -20.3831 -20.6409 26.4197 -23.4459 -16.9364 -136.6076 -101.1861 -148.5729 42.9191 28.5280 -16.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8777731 7.951E-9 1.921E-5 6.3595843,-3.9583341,-2.4012501,-2.8328608,-1.6412066,-2.5686227 C01 [X(H12O6)] -2.0011305 1.4965043 1.1289701 -0.000003993 -0.000007134 0.000031735 0.000004580 -0.000020181 0.000002390 0.000002453 -0.000012689 -0.000017946 0.000008903 -0.000000321 -0.000009005 0.000007575 0.000004975 0.000014368 0.000020374 -0.000008098 -0.000022108 -0.000015743 0.000035644 0.000025052 -0.000011508 -0.000001485 -0.000006558 -0.000010183 -0.000030670 -0.000013440 0.000001882 0.000026152 0.000013620 0.000010596 -0.000005677 -0.000035895 0.000008116 0.000022173 -0.000003714 -0.000022094 -0.000035166 -0.000016281 0.000015330 0.000017766 0.000004999 -0.000059038 -0.000031485 -0.000015519 0.000028405 0.000006678 0.000016521 0.000008738 0.000028489 0.000023847 0.000005606 0.000011029 0.000007932 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:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-solo CONF13 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; Optimization 6Agua-solo CONF13 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/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.965 0.9801 1.8589 1.8171 0.9651 0.9793 1.7879 0.9819 0.9649 0.9865 0.9847 0.965 1.8121 1.7768 1.7684 0.9818 1.7706 0.9875 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 3 6 6 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 6 8 11 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 105.177 111.1 94.3969 89.7799 125.4815 101.4672 121.4574 109.616 106.7372 105.1099 99.3926 108.9368 104.3433 98.1121 100.2967 111.0007 105.219 95.0556 106.193 105.0751 108.6839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 7 9 7 9 13 1 1 7 9 7 9 13 3 5 6 10 11 14 16 3 5 6 10 11 14 16 7 13 17 17 15 13 15 7 13 17 17 15 13 15 9 4 12 1 2 7 3 9 4 12 1 2 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8781 174.8806 175.9806 171.134 173.7334 171.8765 175.7271 172.6256 181.7521 179.7473 190.8779 179.9059 174.8376 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 5 5 5 2 2 3 3 3 3 6 6 8 8 3 3 8 8 11 11 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 6 8 11 6 8 11 14 16 14 16 4 16 4 16 4 16 10 18 10 18 10 18 5 16 5 16 6 18 6 18 4 11 4 11 170.53 40.5851 -80.0851 -78.4895 151.5656 30.8953 -176.542 82.3625 76.5723 -24.5232 77.6829 -29.0308 168.6538 61.9401 -55.4503 -162.164 69.5121 -44.6508 -157.3678 88.4694 -32.2553 -146.4182 -38.1492 61.838 -146.9526 -46.9654 92.3013 -155.8376 -20.0286 91.8325 -83.2786 28.6708 171.2367 -76.8139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00069 0.00101 0.00120 0.00188 0.00227 0.00316 0.00338 0.00429 0.00476 0.00615 0.00657 0.00835 0.00918 0.00937 0.01084 0.01143 0.01163 0.01245 0.01273 0.01383 0.01431 0.01510 0.01591 0.01629 0.01678 0.01787 0.01915 0.01960 0.02264 0.04377 0.05196 0.05393 0.06194 0.06440 0.06563 0.41975 0.42443 0.43735 0.44586 0.45260 0.46172 0.46770 0.52623 0.52658 0.52662 0.52712 0.52798 Angle between quadratic step and forces= 67.67 degrees. 1 2 3 0.00181321 0.00000260 0.00000000 0.00000242 0.00000059 0.00000059 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 1.82359 1.85209 3.51276 3.43375 1.82381 1.85062 3.37859 1.85559 1.82332 1.86419 1.86085 1.82368 3.42436 3.35772 3.34187 1.85541 3.34591 1.86613 1.82394 1.83568 1.93906 1.64754 1.56696 2.19007 1.77094 2.11983 1.91316 1.86292 1.83451 1.73473 1.90131 1.82113 1.71238 1.75051 1.93733 1.83642 1.65903 1.85342 1.83391 1.89689 2.89709 3.01729 3.05224 3.07144 2.98685 3.03222 2.99981 3.06702 3.01288 3.17217 3.13718 3.33145 3.13995 3.05149 2.97631 0.70834 -1.39775 -1.36990 2.64532 0.53923 -3.08124 1.43750 1.33644 -0.42801 1.35582 -0.50668 2.94356 1.08106 -0.96779 -2.83030 1.21321 -0.77930 -2.74659 1.54408 -0.56296 -2.55548 -0.66583 1.07928 -2.56481 -0.81970 1.61096 -2.71988 -0.34957 1.60278 -1.45349 0.50040 2.98864 -1.34066 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 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 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-0.00011 0.00118 -0.00001 -0.00019 0.00016 -0.00154 0.00304 0.00033 0.00040 -0.00103 -0.00001 -0.00023 -0.00014 0.00077 0.00028 -0.00005 0.00071 -0.00002 -0.00048 0.00129 0.00018 -0.00096 -0.00019 0.00032 0.00104 0.00031 0.00067 -0.00089 -0.00023 -0.00040 -0.00196 -0.00130 0.00081 0.00228 0.00097 0.00244 0.00208 0.00103 0.00281 0.00175 0.00354 0.00248 -0.00196 -0.00150 -0.00217 -0.00171 -0.00208 -0.00162 -0.00117 -0.00138 -0.00160 -0.00181 0.00327 0.00267 0.00280 0.00220 -0.00513 -0.00177 -0.00473 -0.00137 0.00000 -0.00002 0.00044 0.00074 -0.00005 -0.00001 0.00154 -0.00008 -0.00001 0.00007 0.00001 0.00004 -0.00045 0.00079 -0.00104 0.00005 0.00046 -0.00007 0.00002 0.00015 -0.00092 -0.00079 0.00072 -0.00131 -0.00015 0.00139 -0.00094 0.00001 -0.00011 0.00118 -0.00001 -0.00019 0.00015 -0.00154 0.00304 0.00033 0.00040 -0.00103 -0.00001 -0.00023 -0.00014 0.00077 0.00028 -0.00005 0.00071 -0.00002 -0.00048 0.00129 0.00018 -0.00096 -0.00019 0.00032 0.00104 0.00031 0.00067 -0.00089 -0.00023 -0.00040 -0.00196 -0.00130 0.00081 0.00228 0.00097 0.00244 0.00208 0.00103 0.00281 0.00175 0.00354 0.00248 -0.00196 -0.00150 -0.00217 -0.00171 -0.00208 -0.00162 -0.00117 -0.00138 -0.00160 -0.00181 0.00327 0.00267 0.00280 0.00220 -0.00513 -0.00177 -0.00473 -0.00137 1.82360 1.85207 3.51320 3.43449 1.82377 1.85061 3.38013 1.85550 1.82331 1.86426 1.86086 1.82372 3.42391 3.35851 3.34083 1.85547 3.34637 1.86606 1.82396 1.83584 1.93814 1.64675 1.56768 2.18876 1.77078 2.12122 1.91222 1.86293 1.83440 1.73591 1.90130 1.82095 1.71253 1.74896 1.94037 1.83674 1.65943 1.85238 1.83390 1.89666 2.89695 3.01807 3.05252 3.07139 2.98757 3.03220 2.99933 3.06831 3.01306 3.17121 3.13699 3.33177 3.14099 3.05181 2.97698 0.70746 -1.39798 -1.37030 2.64336 0.53793 -3.08043 1.43977 1.33741 -0.42557 1.35791 -0.50566 2.94638 1.08281 -0.96425 -2.82781 1.21125 -0.78081 -2.74875 1.54238 -0.56504 -2.55710 -0.66700 1.07790 -2.56640 -0.82151 1.61423 -2.71721 -0.34677 1.60498 -1.45862 0.49863 2.98392 -1.34202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.007271 0.001814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.076835e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.5607281148 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) -0.0142689106 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965005 0.000000 0.980085 1.544998 0.000000 4.227354 4.326031 3.748068 0.000000 1.858870 2.382891 2.166867 3.399111 0.000000 3.220631 4.047676 2.544257 4.413623 3.426378 0.000000 2.776397 3.260973 1.817061 3.241612 3.220102 1.787872 0.000000 3.481960 3.808328 2.503581 3.625697 4.122371 2.434730 0.964857 0.000000 4.282838 5.158294 4.229217 4.977619 3.141361 3.162576 4.287328 5.185323 0.000000 3.936466 4.861800 3.727983 4.890413 3.179579 2.257084 3.603096 4.453670 0.984720 0.000000 3.079623 3.494634 2.233291 2.298299 2.999914 2.313839 0.986486 1.565988 4.141254 3.624212 0.000000 5.027162 5.869558 4.862877 4.964118 3.762559 3.565076 4.625044 5.463810 0.965050 1.548040 4.341065 0.000000 2.828358 3.320000 3.008922 3.195828 0.979303 3.777050 3.682189 4.594176 2.790131 3.073868 3.246537 3.237476 0.000000 3.182972 3.874901 3.279521 3.720119 1.549016 3.380305 3.740323 4.690911 1.812096 2.199043 3.395700 2.313017 0.981843 0.000000 3.941357 4.253210 3.406385 0.965120 3.007884 3.621287 2.736999 3.269499 4.111386 3.984438 1.768443 4.070060 2.749332 3.056216 0.000000 3.402007 3.772895 3.078333 1.551458 2.140873 3.536549 2.913751 3.651070 3.496064 3.510847 2.100086 3.589216 1.770579 2.172658 0.987515 0.000000 3.784509 4.691836 3.286159 5.159762 3.833535 0.981934 2.767046 3.393049 2.759984 1.776829 3.212395 3.179571 4.089769 3.482787 4.297032 4.109792 0.000000 3.645380 4.557659 3.291858 5.803327 4.019802 1.545566 3.178435 3.769357 3.194597 2.277604 3.791985 3.796298 4.435417 3.867406 4.998287 4.718267 0.965189 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:-1.1205,.6089,1.9426;-2.0185,.5224,2.2852;-1.2222,1.0132,1.0556;-2.3055,-1.448,-1.5554;-.4945,-1.0145,1.2883;.6654,1.6499,-.5272;-1.101,1.4394,-.7067;-1.6424,2.0949,-1.1628;2.3847,-.9445,.0338;2.153,-.0063,-.1554;-1.2893,.5696,-1.1322;2.6031,-1.3278,-.8245;-.1637,-1.7909,.7916;.7581,-1.552,.5524;-1.3918,-1.1382,-1.58;-.9824,-1.4717,-.7455;1.6406,1.675,-.4159;1.7877,2.1726,.3979; 1.5335425 1.3534057 1.1738057 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= 3.24D-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 -458.877773063459 -458.877773063 1 4.572891558985e+02 -1.674316085739e+03 4.635947948211e+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= 2.52D+01 1.52D+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= 1.01D+00 1.52D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.04D-02 1.40D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.96D-05 6.35D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.74D-08 2.21D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 5.24D-11 7.85D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.04D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.743 -0.921 65.366 0.490 0.562 63.053 60.502 -0.959 60.194 0.442 0.770 58.935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1594.200S Fri Sep 30 02:45:28 2022 -19.13170 -19.12452 -19.12393 -19.12342 -19.12156 -19.11187 -1.02783 -1.01569 -1.01223 -1.01065 -1.00126 -0.99164 -0.54783 -0.53315 -0.53046 -0.52964 -0.52531 -0.52048 -0.42998 -0.42501 -0.40119 -0.39616 -0.39240 -0.37480 -0.33185 -0.32475 -0.32381 -0.32336 -0.32040 -0.31276 0.00884 0.04875 0.05561 0.06164 0.08514 0.10416 0.11770 0.12101 0.12381 0.14772 0.14905 0.15248 0.16464 0.16879 0.17650 0.18719 0.19454 0.19626 0.20295 0.22049 0.23092 0.24330 0.24874 0.25621 0.25941 0.27121 0.27235 0.28389 0.28722 0.29127 0.32756 0.38548 0.39771 0.40822 0.41931 0.46624 0.49822 0.51079 0.52380 0.53068 0.54434 0.56382 0.57223 0.59552 0.61244 0.62769 0.64318 0.64880 0.91921 0.93690 0.95316 0.97176 0.98038 0.98610 1.01424 1.02751 1.03705 1.04839 1.06299 1.06730 1.07305 1.07900 1.08693 1.09013 1.10605 1.11447 1.22778 1.23801 1.25693 1.25914 1.27183 1.28238 1.29257 1.32910 1.34449 1.35478 1.37863 1.39855 1.41344 1.42450 1.44260 1.45736 1.49717 1.51800 1.57191 1.60538 1.60742 1.62392 1.63028 1.65861 1.71756 1.72047 1.75665 1.77121 1.79694 1.83137 2.02307 2.02678 2.02913 2.03751 2.05758 2.22609 2.26732 2.29244 2.31062 2.34601 2.37266 2.42537 2.54381 2.56920 2.59230 2.59559 2.59904 2.69085 2.70688 2.72042 2.74544 2.75379 2.77095 2.82402 3.06111 3.08032 3.08334 3.10152 3.10945 3.12015 3.12561 3.13713 3.14362 3.15460 3.18157 3.20908 3.28883 3.30075 3.30572 3.33300 3.33491 3.35951 3.68327 3.69471 3.71102 3.72220 3.73182 3.74102 3.88471 3.89515 3.91168 3.91950 3.93241 3.94292 4.99218 4.99923 5.00694 5.01541 5.02880 5.04722 5.34362 5.37687 5.39685 5.40192 5.45826 5.47024 5.63548 5.64482 5.66222 5.67198 5.68646 5.73406 49.86163 49.88268 49.88859 49.90937 49.92753 49.95978 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 -0.718043 0.321280 0.394645 0.320121 0.379498 0.411729 -0.743304 0.349217 -0.729239 0.409764 0.401590 0.308925 -0.785812 0.411867 -0.734851 0.408431 -0.710886 0.305069 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.002118 0.007502 -0.010550 0.005553 -0.006299 0.005912 -0.00000 -2.19866464e+00 1.49914183e+00 -6.61111967e-01 6.47432665e+01 -9.21293938e-01 6.53660097e+01 4.90235209e-01 5.62081697e-01 6.30528551e+01 -12.5822 -8.2717 -0.0009 0.0003 0.0004 12.0024 35.3591 40.9065 44.5780 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 34.7214 40.8365 44.5596 61.1912 87.2591 177.1555 192.2281 197.0243 203.7275 219.2619 233.3636 236.8700 242.8654 246.3341 250.9312 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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:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; 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 CONF13 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 30 294.5607281148 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) -0.0142689106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965005 0.000000 0.980085 1.544998 0.000000 4.227354 4.326031 3.748068 0.000000 1.858870 2.382891 2.166867 3.399111 0.000000 3.220631 4.047676 2.544257 4.413623 3.426378 0.000000 2.776397 3.260973 1.817061 3.241612 3.220102 1.787872 0.000000 3.481960 3.808328 2.503581 3.625697 4.122371 2.434730 0.964857 0.000000 4.282838 5.158294 4.229217 4.977619 3.141361 3.162576 4.287328 5.185323 0.000000 3.936466 4.861800 3.727983 4.890413 3.179579 2.257084 3.603096 4.453670 0.984720 0.000000 3.079623 3.494634 2.233291 2.298299 2.999914 2.313839 0.986486 1.565988 4.141254 3.624212 0.000000 5.027162 5.869558 4.862877 4.964118 3.762559 3.565076 4.625044 5.463810 0.965050 1.548040 4.341065 0.000000 2.828358 3.320000 3.008922 3.195828 0.979303 3.777050 3.682189 4.594176 2.790131 3.073868 3.246537 3.237476 0.000000 3.182972 3.874901 3.279521 3.720119 1.549016 3.380305 3.740323 4.690911 1.812096 2.199043 3.395700 2.313017 0.981843 0.000000 3.941357 4.253210 3.406385 0.965120 3.007884 3.621287 2.736999 3.269499 4.111386 3.984438 1.768443 4.070060 2.749332 3.056216 0.000000 3.402007 3.772895 3.078333 1.551458 2.140873 3.536549 2.913751 3.651070 3.496064 3.510847 2.100086 3.589216 1.770579 2.172658 0.987515 0.000000 3.784509 4.691836 3.286159 5.159762 3.833535 0.981934 2.767046 3.393049 2.759984 1.776829 3.212395 3.179571 4.089769 3.482787 4.297032 4.109792 0.000000 3.645380 4.557659 3.291858 5.803327 4.019802 1.545566 3.178435 3.769357 3.194597 2.277604 3.791985 3.796298 4.435417 3.867406 4.998287 4.718267 0.965189 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:-1.1205,.6089,1.9426;-2.0185,.5224,2.2852;-1.2222,1.0132,1.0556;-2.3055,-1.448,-1.5554;-.4945,-1.0145,1.2883;.6654,1.6499,-.5272;-1.101,1.4394,-.7067;-1.6424,2.0949,-1.1628;2.3847,-.9445,.0338;2.153,-.0063,-.1554;-1.2893,.5696,-1.1322;2.6031,-1.3278,-.8245;-.1637,-1.7909,.7916;.7581,-1.552,.5524;-1.3918,-1.1382,-1.58;-.9824,-1.4717,-.7455;1.6406,1.675,-.4159;1.7877,2.1726,.3979; 1.5335425 1.3534057 1.1738057 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= 3.24D-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 -458.877773063460 -458.877773063 1 4.572891543021e+02 -1.674316085204e+03 4.635947958826e+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. PT45.300S Fri Sep 30 02:45:34 2022 -19.13170 -19.12452 -19.12393 -19.12342 -19.12156 -19.11187 -1.02783 -1.01569 -1.01223 -1.01065 -1.00126 -0.99164 -0.54783 -0.53315 -0.53046 -0.52964 -0.52531 -0.52048 -0.42998 -0.42501 -0.40119 -0.39616 -0.39240 -0.37480 -0.33185 -0.32475 -0.32381 -0.32336 -0.32040 -0.31276 0.00884 0.04875 0.05561 0.06164 0.08514 0.10416 0.11770 0.12101 0.12381 0.14772 0.14905 0.15248 0.16464 0.16879 0.17650 0.18719 0.19454 0.19626 0.20295 0.22049 0.23092 0.24330 0.24874 0.25621 0.25941 0.27121 0.27235 0.28389 0.28722 0.29127 0.32756 0.38548 0.39771 0.40822 0.41931 0.46624 0.49822 0.51079 0.52380 0.53068 0.54434 0.56382 0.57223 0.59552 0.61244 0.62769 0.64318 0.64880 0.91921 0.93690 0.95316 0.97176 0.98038 0.98610 1.01424 1.02751 1.03705 1.04839 1.06299 1.06730 1.07305 1.07900 1.08693 1.09013 1.10605 1.11447 1.22778 1.23801 1.25693 1.25914 1.27183 1.28238 1.29257 1.32910 1.34449 1.35478 1.37863 1.39855 1.41344 1.42450 1.44260 1.45736 1.49717 1.51800 1.57191 1.60538 1.60742 1.62392 1.63028 1.65861 1.71756 1.72047 1.75665 1.77121 1.79694 1.83137 2.02307 2.02678 2.02913 2.03751 2.05758 2.22609 2.26732 2.29244 2.31062 2.34601 2.37266 2.42537 2.54381 2.56920 2.59230 2.59559 2.59904 2.69085 2.70688 2.72042 2.74544 2.75379 2.77095 2.82402 3.06111 3.08032 3.08334 3.10152 3.10945 3.12015 3.12561 3.13713 3.14362 3.15460 3.18157 3.20908 3.28883 3.30075 3.30572 3.33300 3.33491 3.35951 3.68327 3.69471 3.71102 3.72220 3.73182 3.74102 3.88471 3.89515 3.91168 3.91950 3.93241 3.94292 4.99218 4.99923 5.00694 5.01541 5.02880 5.04722 5.34362 5.37687 5.39685 5.40192 5.45826 5.47024 5.63548 5.64482 5.66222 5.67198 5.68646 5.73406 49.86163 49.88268 49.88859 49.90937 49.92753 49.95978 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 -0.718043 0.321280 0.394645 0.320121 0.379498 0.411729 -0.743304 0.349217 -0.729239 0.409764 0.401589 0.308925 -0.785811 0.411867 -0.734851 0.408431 -0.710886 0.305069 0.00000 -5.5884 3.8104 -1.6804 6.9695 -30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711 8.6996 -2.5898 -6.1098 -2.7365 -1.3077 4.2711 -53.9265 31.9372 0.8748 -8.8525 0.3167 -7.5517 -11.8293 5.9986 -10.8522 16.0651 -533.7547 -478.1488 -378.5947 6.7161 -20.3831 -20.6408 26.4197 -23.4459 -16.9364 -136.6076 -101.1861 -148.5729 42.9191 28.5280 -16.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF13water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8777731 RMSD=1.345e-09 Dipole=-2.0011305,1.4965043,1.12897 Quadrupole=6.3595841,-3.9583345,-2.4012496,-2.8328607,-1.6412065,-2.5686227 PG=C01 [X(H12O6)] 0 -1.8323529566 -1.3603252905 0.3847542625 0 -2.768727576 -1.3552948932 0.1514924396 0 -1.6601724348 -0.4775352077 0.7741166702 0 -1.3130523522 2.2153287432 -1.8096806302 0 -0.7685213917 -1.0663269134 -1.1109814846 0 0.5567751337 0.3373848923 1.7197868977 0 -0.9640269979 1.138398177 1.2278261659 0 -1.3923901273 1.794657829 1.7906556635 0 2.3230978392 -0.9485705228 -0.5667628359 0 2.0369095362 -0.6386881395 0.3230362311 0 -0.8464670339 1.5569174597 0.3422889817 0 2.8986960279 -0.2507720111 -0.9030441162 0 -0.1631182657 -0.7664260162 -1.8199113822 0 0.7336069352 -0.8682985092 -1.4332304087 0 -0.5137565813 1.9207121141 -1.3560473535 0 -0.3953437001 0.9780461423 -1.6253885646 0 1.4059509456 -0.1210188143 1.9013357287 0 1.1643163214 -0.9049331015 2.409942052 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; 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 CONF13 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 30 294.5607281148 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) -0.0142689106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965005 0.000000 0.980085 1.544998 0.000000 4.227354 4.326031 3.748068 0.000000 1.858870 2.382891 2.166867 3.399111 0.000000 3.220631 4.047676 2.544257 4.413623 3.426378 0.000000 2.776397 3.260973 1.817061 3.241612 3.220102 1.787872 0.000000 3.481960 3.808328 2.503581 3.625697 4.122371 2.434730 0.964857 0.000000 4.282838 5.158294 4.229217 4.977619 3.141361 3.162576 4.287328 5.185323 0.000000 3.936466 4.861800 3.727983 4.890413 3.179579 2.257084 3.603096 4.453670 0.984720 0.000000 3.079623 3.494634 2.233291 2.298299 2.999914 2.313839 0.986486 1.565988 4.141254 3.624212 0.000000 5.027162 5.869558 4.862877 4.964118 3.762559 3.565076 4.625044 5.463810 0.965050 1.548040 4.341065 0.000000 2.828358 3.320000 3.008922 3.195828 0.979303 3.777050 3.682189 4.594176 2.790131 3.073868 3.246537 3.237476 0.000000 3.182972 3.874901 3.279521 3.720119 1.549016 3.380305 3.740323 4.690911 1.812096 2.199043 3.395700 2.313017 0.981843 0.000000 3.941357 4.253210 3.406385 0.965120 3.007884 3.621287 2.736999 3.269499 4.111386 3.984438 1.768443 4.070060 2.749332 3.056216 0.000000 3.402007 3.772895 3.078333 1.551458 2.140873 3.536549 2.913751 3.651070 3.496064 3.510847 2.100086 3.589216 1.770579 2.172658 0.987515 0.000000 3.784509 4.691836 3.286159 5.159762 3.833535 0.981934 2.767046 3.393049 2.759984 1.776829 3.212395 3.179571 4.089769 3.482787 4.297032 4.109792 0.000000 3.645380 4.557659 3.291858 5.803327 4.019802 1.545566 3.178435 3.769357 3.194597 2.277604 3.791985 3.796298 4.435417 3.867406 4.998287 4.718267 0.965189 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:-1.1205,.6089,1.9426;-2.0185,.5224,2.2852;-1.2222,1.0132,1.0556;-2.3055,-1.448,-1.5554;-.4945,-1.0145,1.2883;.6654,1.6499,-.5272;-1.101,1.4394,-.7067;-1.6424,2.0949,-1.1628;2.3847,-.9445,.0338;2.153,-.0063,-.1554;-1.2893,.5696,-1.1322;2.6031,-1.3278,-.8245;-.1637,-1.7909,.7916;.7581,-1.552,.5524;-1.3918,-1.1382,-1.58;-.9824,-1.4717,-.7455;1.6406,1.675,-.4159;1.7877,2.1726,.3979; 1.5335425 1.3534057 1.1738057 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= 3.24D-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 -458.877773063460 -458.877773063 1 4.572891543021e+02 -1.674316085204e+03 4.635947958826e+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 7.8416 158.11 0.0301 0.000 30 31 0.69195 -458.589599693 2 Singlet-A 7.9984 155.01 0.0626 0.000 27 31 -0.12971 28 31 0.12829 29 31 0.64961 3 Singlet-A 8.0480 154.06 0.0177 0.000 26 31 -0.19436 26 32 -0.10161 27 31 0.15402 28 31 0.62139 29 31 -0.11323 4 Singlet-A 8.0910 153.24 0.0531 0.000 26 31 -0.24921 27 31 0.59063 28 31 -0.20320 29 31 0.12223 29 32 0.10810 5 Singlet-A 8.1244 152.61 0.1806 0.000 26 31 0.59644 27 31 0.27811 28 31 0.13665 6 Singlet-A 8.2615 150.08 0.1021 0.000 25 31 0.68169 7 Singlet-A 8.9682 138.25 0.0120 0.000 29 31 0.14308 29 32 -0.20410 29 33 -0.10740 30 32 0.61253 30 33 0.11209 8 Singlet-A 9.0795 136.55 0.0193 0.000 26 32 0.12068 28 33 -0.15266 29 32 0.47423 29 33 0.10263 30 32 0.25897 30 33 -0.28481 9 Singlet-A 9.1237 135.89 0.0331 0.000 26 32 -0.12027 26 33 0.10779 27 31 -0.12308 27 32 -0.15241 27 34 0.18354 28 32 -0.24182 29 32 0.24432 29 33 0.13301 29 34 -0.14929 30 33 0.41746 30 34 -0.15406 10 Singlet-A 9.2004 134.76 0.0433 0.000 27 32 0.38952 27 33 0.11721 27 34 -0.19279 28 32 0.17912 29 31 -0.10436 29 32 0.19108 29 34 0.13537 30 33 0.34001 30 34 0.17494 11 Singlet-A 9.2140 134.56 0.0325 0.000 26 31 0.12049 26 32 -0.10112 27 32 -0.29425 27 34 0.10556 28 32 0.42938 28 33 -0.19603 28 34 0.10438 29 33 -0.18346 30 32 -0.14456 30 33 0.13459 12 Singlet-A 9.2316 134.30 0.0075 0.000 26 32 0.49537 26 33 -0.23086 27 33 0.11261 28 31 0.12413 29 33 0.16416 30 33 0.24945 13 Singlet-A 9.3439 132.69 0.0087 0.000 24 31 0.14309 25 32 -0.23024 25 34 -0.11077 26 32 -0.15097 27 32 -0.19133 28 33 0.27967 29 33 0.14670 29 34 0.10756 30 34 0.42008 14 Singlet-A 9.3832 132.13 0.0088 0.000 24 31 -0.10683 25 32 0.12275 26 32 0.16670 26 33 0.23759 27 32 -0.14353 28 32 -0.28281 28 33 -0.15004 29 33 -0.26899 30 34 0.38442 15 Singlet-A 9.4044 131.84 0.0288 0.000 24 31 0.35445 25 32 0.22459 25 34 0.15814 26 32 -0.19941 26 33 -0.33340 27 32 0.14735 27 34 0.10840 28 32 -0.15648 30 34 0.14125 16 Singlet-A 9.4541 131.14 0.0002 0.000 24 31 -0.22493 25 32 0.37214 25 34 0.11631 26 32 -0.13519 27 33 0.20711 28 32 0.11557 29 33 0.38425 30 34 0.14316 17 Singlet-A 9.4852 130.71 0.0168 0.000 24 31 -0.16205 25 32 0.17009 26 33 -0.24074 27 32 -0.17477 27 33 0.18363 27 34 -0.24399 28 33 0.28511 29 32 0.23159 29 33 -0.24898 29 34 0.12739 30 34 -0.12422 18 Singlet-A 9.5028 130.47 0.0294 0.000 25 32 0.16242 26 32 0.21946 27 32 0.21139 27 33 -0.24697 27 34 0.18782 28 32 0.18749 28 33 0.40128 29 34 -0.20110 19 Singlet-A 9.5615 129.67 0.0513 0.000 24 31 0.41180 25 32 0.12404 25 34 0.13619 26 32 0.12656 26 33 0.31625 27 32 -0.16193 28 32 0.15312 28 34 -0.23021 30 34 -0.12632 20 Singlet-A 9.5743 129.50 0.0148 0.000 25 32 -0.16401 25 33 0.28084 27 33 0.46752 27 34 0.27748 29 33 -0.17823 29 34 -0.17514 PT1371.200S Fri Sep 30 02:48:35 2022 -19.13170 -19.12452 -19.12393 -19.12342 -19.12156 -19.11187 -1.02783 -1.01569 -1.01223 -1.01065 -1.00126 -0.99164 -0.54783 -0.53315 -0.53046 -0.52964 -0.52531 -0.52048 -0.42998 -0.42501 -0.40119 -0.39616 -0.39240 -0.37480 -0.33185 -0.32475 -0.32381 -0.32336 -0.32040 -0.31276 0.00884 0.04875 0.05561 0.06164 0.08514 0.10416 0.11770 0.12101 0.12381 0.14772 0.14905 0.15248 0.16464 0.16879 0.17650 0.18719 0.19454 0.19626 0.20295 0.22049 0.23092 0.24330 0.24874 0.25621 0.25941 0.27121 0.27235 0.28389 0.28722 0.29127 0.32756 0.38548 0.39771 0.40822 0.41931 0.46624 0.49822 0.51079 0.52380 0.53068 0.54434 0.56382 0.57223 0.59552 0.61244 0.62769 0.64318 0.64880 0.91921 0.93690 0.95316 0.97176 0.98038 0.98610 1.01424 1.02751 1.03705 1.04839 1.06299 1.06730 1.07305 1.07900 1.08693 1.09013 1.10605 1.11447 1.22778 1.23801 1.25693 1.25914 1.27183 1.28238 1.29257 1.32910 1.34449 1.35478 1.37863 1.39855 1.41344 1.42450 1.44260 1.45736 1.49717 1.51800 1.57191 1.60538 1.60742 1.62392 1.63028 1.65861 1.71756 1.72047 1.75665 1.77121 1.79694 1.83137 2.02307 2.02678 2.02913 2.03751 2.05758 2.22609 2.26732 2.29244 2.31062 2.34601 2.37266 2.42537 2.54381 2.56920 2.59230 2.59559 2.59904 2.69085 2.70688 2.72042 2.74544 2.75379 2.77095 2.82402 3.06111 3.08032 3.08334 3.10152 3.10945 3.12015 3.12561 3.13713 3.14362 3.15460 3.18157 3.20908 3.28883 3.30075 3.30572 3.33300 3.33491 3.35951 3.68327 3.69471 3.71102 3.72220 3.73182 3.74102 3.88471 3.89515 3.91168 3.91950 3.93241 3.94292 4.99218 4.99923 5.00694 5.01541 5.02880 5.04722 5.34362 5.37687 5.39685 5.40192 5.45826 5.47024 5.63548 5.64482 5.66222 5.67198 5.68646 5.73406 49.86163 49.88268 49.88859 49.90937 49.92753 49.95978 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 -0.718043 0.321280 0.394645 0.320121 0.379498 0.411729 -0.743304 0.349217 -0.729239 0.409764 0.401589 0.308925 -0.785811 0.411867 -0.734851 0.408431 -0.710886 0.305069 0.00000 -5.5884 3.8104 -1.6804 6.9695 -30.2167 -41.5060 -45.0260 -2.7365 -1.3077 4.2711 8.6996 -2.5898 -6.1098 -2.7365 -1.3077 4.2711 -53.9265 31.9372 0.8748 -8.8525 0.3167 -7.5517 -11.8293 5.9986 -10.8522 16.0651 -533.7547 -478.1488 -378.5947 6.7161 -20.3831 -20.6408 26.4197 -23.4459 -16.9364 -136.6076 -101.1861 -148.5729 42.9191 28.5280 -16.0412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES17 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8777731 RMSD=1.345e-09 PG=C01 [X(H12O6)] 0 -1.8323529566 -1.3603252905 0.3847542625 0 -2.768727576 -1.3552948932 0.1514924396 0 -1.6601724348 -0.4775352077 0.7741166702 0 -1.3130523522 2.2153287432 -1.8096806302 0 -0.7685213917 -1.0663269134 -1.1109814846 0 0.5567751337 0.3373848923 1.7197868977 0 -0.9640269979 1.138398177 1.2278261659 0 -1.3923901273 1.794657829 1.7906556635 0 2.3230978392 -0.9485705228 -0.5667628359 0 2.0369095362 -0.6386881395 0.3230362311 0 -0.8464670339 1.5569174597 0.3422889817 0 2.8986960279 -0.2507720111 -0.9030441162 0 -0.1631182657 -0.7664260162 -1.8199113822 0 0.7336069352 -0.8682985092 -1.4332304087 0 -0.5137565813 1.9207121141 -1.3560473535 0 -0.3953437001 0.9780461423 -1.6253885646 0 1.4059509456 -0.1210188143 1.9013357287 0 1.1643163214 -0.9049331015 2.409942052 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8324,-1.3603,.3848;-2.7687,-1.3553,.1515;-1.6602,-.4775,.7741;-1.3131,2.2153,-1.8097;-.7685,-1.0663,-1.111;.5568,.3374,1.7198;-.964,1.1384,1.2278;-1.3924,1.7947,1.7907;2.3231,-.9486,-.5668;2.0369,-.6387,.323;-.8465,1.5569,.3423;2.8987,-.2508,-.903;-.1631,-.7664,-1.8199;.7336,-.8683,-1.4332;-.5138,1.9207,-1.356;-.3953,.978,-1.6254;1.406,-.121,1.9013;1.1643,-.9049,2.4099; 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 CONF13 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 30 294.5607281148 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) -0.0142689106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965005 0.000000 0.980085 1.544998 0.000000 4.227354 4.326031 3.748068 0.000000 1.858870 2.382891 2.166867 3.399111 0.000000 3.220631 4.047676 2.544257 4.413623 3.426378 0.000000 2.776397 3.260973 1.817061 3.241612 3.220102 1.787872 0.000000 3.481960 3.808328 2.503581 3.625697 4.122371 2.434730 0.964857 0.000000 4.282838 5.158294 4.229217 4.977619 3.141361 3.162576 4.287328 5.185323 0.000000 3.936466 4.861800 3.727983 4.890413 3.179579 2.257084 3.603096 4.453670 0.984720 0.000000 3.079623 3.494634 2.233291 2.298299 2.999914 2.313839 0.986486 1.565988 4.141254 3.624212 0.000000 5.027162 5.869558 4.862877 4.964118 3.762559 3.565076 4.625044 5.463810 0.965050 1.548040 4.341065 0.000000 2.828358 3.320000 3.008922 3.195828 0.979303 3.777050 3.682189 4.594176 2.790131 3.073868 3.246537 3.237476 0.000000 3.182972 3.874901 3.279521 3.720119 1.549016 3.380305 3.740323 4.690911 1.812096 2.199043 3.395700 2.313017 0.981843 0.000000 3.941357 4.253210 3.406385 0.965120 3.007884 3.621287 2.736999 3.269499 4.111386 3.984438 1.768443 4.070060 2.749332 3.056216 0.000000 3.402007 3.772895 3.078333 1.551458 2.140873 3.536549 2.913751 3.651070 3.496064 3.510847 2.100086 3.589216 1.770579 2.172658 0.987515 0.000000 3.784509 4.691836 3.286159 5.159762 3.833535 0.981934 2.767046 3.393049 2.759984 1.776829 3.212395 3.179571 4.089769 3.482787 4.297032 4.109792 0.000000 3.645380 4.557659 3.291858 5.803327 4.019802 1.545566 3.178435 3.769357 3.194597 2.277604 3.791985 3.796298 4.435417 3.867406 4.998287 4.718267 0.965189 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:-1.1205,.6089,1.9426;-2.0185,.5224,2.2852;-1.2222,1.0132,1.0556;-2.3055,-1.448,-1.5554;-.4945,-1.0145,1.2883;.6654,1.6499,-.5272;-1.101,1.4394,-.7067;-1.6424,2.0949,-1.1628;2.3847,-.9445,.0338;2.153,-.0063,-.1554;-1.2893,.5696,-1.1322;2.6031,-1.3278,-.8245;-.1637,-1.7909,.7916;.7581,-1.552,.5524;-1.3918,-1.1382,-1.58;-.9824,-1.4717,-.7455;1.6406,1.675,-.4159;1.7877,2.1726,.3979; 1.5335425 1.3534057 1.1738057 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= 2.02D-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 -458.882520471849 -458.894198765535 -0.011678293686 -458.894254257565 -0.000055492030 -458.894265088516 -0.000010830952 -458.894271172379 -0.000006083863 -458.894271212583 -0.000000040203 -458.894271224077 -0.000000011494 -458.894271224297 -0.000000000221 -458.894271224 8 4.572492937017e+02 -1.674424075389e+03 4.637261485066e+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. PT479.400S Fri Sep 30 02:49:40 2022 -19.13136 -19.12438 -19.12372 -19.12313 -19.12132 -19.11163 -1.02688 -1.01464 -1.01115 -1.00949 -1.00018 -0.99043 -0.54675 -0.53201 -0.52935 -0.52847 -0.52412 -0.51930 -0.42997 -0.42518 -0.40142 -0.39635 -0.39264 -0.37511 -0.33210 -0.32503 -0.32408 -0.32352 -0.32067 -0.31296 0.00778 0.04715 0.05398 0.06002 0.08322 0.10234 0.11671 0.12029 0.12292 0.14657 0.14806 0.15123 0.16298 0.16702 0.17502 0.18510 0.19108 0.19388 0.19860 0.21832 0.22535 0.24062 0.24426 0.25221 0.25672 0.26690 0.26962 0.28016 0.28444 0.28874 0.31503 0.37002 0.38131 0.39134 0.40154 0.45241 0.47684 0.48982 0.50145 0.50264 0.51809 0.52971 0.53621 0.54694 0.54968 0.56399 0.57909 0.60235 0.61488 0.62556 0.63937 0.64904 0.66581 0.68244 0.69878 0.72054 0.73737 0.75307 0.76902 0.78193 0.79409 0.81116 0.81856 0.83374 0.84852 0.85599 0.87311 0.87403 0.88650 0.89643 0.92296 0.93328 0.93850 0.94317 0.95522 0.96040 0.97506 0.99361 1.00880 1.01980 1.02828 1.04033 1.04604 1.05445 1.07612 1.08790 1.09613 1.10398 1.10704 1.11750 1.12550 1.13291 1.15011 1.17884 1.19074 1.21131 1.21407 1.22462 1.24965 1.25999 1.29218 1.30488 1.32045 1.33926 1.34464 1.37373 1.38866 1.40597 1.42738 1.43363 1.45421 1.48962 1.52151 1.53453 1.54677 1.56908 1.58016 1.58725 1.59824 1.60726 1.62340 1.65552 1.67343 1.71475 1.75544 1.81720 1.84817 1.86196 1.87763 1.99926 2.01843 2.10224 2.17999 2.19044 2.20915 2.25086 2.29595 2.34403 2.65482 2.69355 2.71400 2.73864 2.74544 2.76882 2.78034 2.79950 2.83207 2.86898 2.88991 2.95837 3.09296 3.10642 3.13605 3.14715 3.15398 3.16893 3.21554 3.22250 3.25865 3.28258 3.28610 3.29679 3.33089 3.33713 3.35658 3.36136 3.38757 3.40628 3.42443 3.46015 3.47010 3.47608 3.48037 3.50315 3.50868 3.51838 3.54187 3.55163 3.58161 3.61947 3.77559 3.78792 3.82371 3.83284 3.86439 3.93677 4.01126 4.02667 4.04084 4.04313 4.08316 4.11032 4.14659 4.15929 4.16566 4.18998 4.21574 4.22887 4.30515 4.31699 4.33570 4.33856 4.38283 4.42461 4.62385 4.63602 4.64359 4.65307 4.65525 4.75346 4.82318 4.84436 4.85843 4.87870 4.88346 4.89344 5.01505 5.02381 5.02597 5.03969 5.06200 5.13086 5.14079 5.15310 5.17488 5.19326 5.20694 5.25259 5.27509 5.27940 5.29108 5.29949 5.31032 5.31688 5.33573 5.34413 5.36709 5.37693 5.38317 5.41069 5.41659 5.42992 5.45109 5.46184 5.46741 5.55572 5.57610 5.58271 5.58899 5.59706 5.59892 5.61259 5.63393 5.66703 5.68668 5.69889 5.73710 5.74803 5.78641 5.79162 5.81959 5.86894 5.89982 5.92168 6.91615 6.93158 6.96224 6.97637 6.99304 7.00398 7.00571 7.01958 7.03359 7.07335 7.08616 7.14590 14.35219 14.36135 14.37322 14.37871 14.38099 14.38559 14.38850 14.39420 14.40315 14.41126 14.41219 14.42982 14.45230 14.45705 14.46605 14.46800 14.48197 14.49888 14.66678 14.66828 14.67572 14.68252 14.68764 14.70558 15.05665 15.06225 15.06702 15.06986 15.07410 15.08243 49.99881 50.00439 50.01448 50.02121 50.05630 50.06028 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 -0.750694 0.290353 0.447022 0.291075 0.419061 0.465693 -0.723991 0.301825 -0.783093 0.489887 0.445259 0.289002 -0.862122 0.452893 -0.794770 0.495095 -0.760929 0.288434 -0.00000 -5.3320 3.6781 -1.6456 6.6834 -30.2130 -41.0516 -44.2888 -2.6662 -1.1645 4.0660 8.3048 -2.5338 -5.7710 -2.6662 -1.1645 4.0660 -51.8445 30.5097 0.8352 -8.3431 0.1711 -7.3429 -11.5837 5.7693 -10.5026 15.7012 -531.8104 -474.6926 -372.8165 6.5698 -18.9701 -20.5331 24.2264 -22.8918 -15.7063 -135.5969 -100.8286 -147.2460 41.0862 28.0426 -15.1519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942712 RMSD=8.643e-09 Dipole=-1.9057354,1.4441949,1.0938084 Quadrupole=6.044262,-3.6946341,-2.3496279,-2.738196,-1.5960408,-2.4415071 PG=C01 [X(H12O6)] 0 -1.8323529566 -1.3603252905 0.3847542625 0 -2.768727576 -1.3552948932 0.1514924396 0 -1.6601724348 -0.4775352077 0.7741166702 0 -1.3130523522 2.2153287432 -1.8096806302 0 -0.7685213917 -1.0663269134 -1.1109814846 0 0.5567751337 0.3373848923 1.7197868977 0 -0.9640269979 1.138398177 1.2278261659 0 -1.3923901273 1.794657829 1.7906556635 0 2.3230978392 -0.9485705228 -0.5667628359 0 2.0369095362 -0.6386881395 0.3230362311 0 -0.8464670339 1.5569174597 0.3422889817 0 2.8986960279 -0.2507720111 -0.9030441162 0 -0.1631182657 -0.7664260162 -1.8199113822 0 0.7336069352 -0.8682985092 -1.4332304087 0 -0.5137565813 1.9207121141 -1.3560473535 0 -0.3953437001 0.9780461423 -1.6253885646 0 1.4059509456 -0.1210188143 1.9013357287 0 1.1643163214 -0.9049331015 2.409942052