Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 6Agua-solo CONF12 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:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212860/Gau-15593.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212860/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF12 #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 CONF12 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 3 4 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.9599 0.9908 1.6251 1.6617 0.9712 1.8893 0.9732 1.8409 0.9586 0.9954 0.9576 1.6428 0.9741 0.9741 1.9082 1.8776 0.9578 0.96 0.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A24 2 2 3 13 3 3 8 8 8 10 9 9 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 5 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 17 8 11 11 10 12 12 15 13 12 14 14 10 16 16 5 6 18 6 18 18 105.1227 107.9137 104.1719 162.9947 107.9165 121.934 106.9233 96.6367 107.1176 103.8887 154.2076 163.7124 99.9273 105.8635 109.9845 99.0584 104.5577 98.4567 95.6258 122.5195 106.3232 125.5277 95.6921 107.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 1 15 7 1 1 15 7 1 3 4 8 18 3 4 8 18 7 17 9 17 7 17 9 17 4 7 4 9 4 7 4 9 -1 -1 -1 -1 -2 -2 -2 -2 170.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.9501 170.067 171.3322 173.5448 173.1196 178.9481 183.6782 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 18 18 2 2 2 3 3 3 3 3 11 11 10 10 10 16 16 16 17 17 13 13 13 8 12 8 10 9 9 9 9 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 15 15 5 5 5 5 5 9 9 9 9 10 10 12 12 7 7 7 7 17 17 17 17 17 17 9 9 9 9 17 17 17 17 17 17 13 13 17 17 17 10 10 12 12 15 15 13 13 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 6 18 5 6 18 12 14 4 6 18 15 15 13 13 4 16 5 14 -63.4406 59.4375 47.4036 170.2817 124.4283 28.4871 -100.763 14.6417 -81.2995 149.4504 -86.6483 18.8792 138.8192 -115.6534 25.2968 165.2565 -71.1174 123.9991 -96.0412 27.585 31.0935 145.3255 -62.0766 160.6928 44.9991 32.5947 -76.9179 -70.9237 30.6557 48.8489 -57.4728 7.1873 -103.8472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 300.9338432351 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= 3.98D-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 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00080 0.00112 0.00220 0.00327 0.00704 0.00748 0.01040 0.01370 0.01683 0.01979 0.02207 0.02281 0.02584 0.03043 0.03642 0.04159 0.04418 0.04867 0.05422 0.05641 0.06041 0.06369 0.06963 0.07314 0.07982 0.08300 0.09308 0.09781 0.09991 0.10155 0.11548 0.12342 0.14759 0.15987 0.17724 0.45248 0.47507 0.48304 0.49825 0.50500 0.51336 0.53254 0.55482 0.55671 0.55798 0.55973 0.63042 -5.87886644e-08 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 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 1.81785 1.87069 3.14287 3.20194 1.84490 3.50392 1.84373 3.53393 1.81765 1.87951 1.81454 3.16784 1.84457 1.84292 3.56531 3.58066 1.81690 1.81714 1.88381 1.84168 2.00177 1.88851 2.81250 1.91294 2.27406 1.87719 1.82031 1.91621 1.80427 2.77518 2.79409 1.77795 1.85471 2.07768 1.74438 1.85006 2.05099 1.58154 2.10191 1.93323 2.19391 1.75164 1.86453 2.97085 3.01036 2.97891 3.02415 3.06013 2.94065 3.09267 3.17271 -1.57495 0.77669 0.53265 2.88429 2.41606 0.79388 -1.51929 0.39448 -1.22770 2.74231 -1.31484 0.57888 2.39828 -1.99119 0.72278 3.02344 -1.01705 2.83061 -1.15192 1.09077 0.47246 2.65962 -1.14575 2.88319 0.79590 1.07784 -0.92612 -1.29280 0.64125 0.11023 -1.87958 0.08837 -1.94260 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00014 -0.00002 0.00024 -0.00001 0.00006 -0.00001 -0.00007 -0.00002 0.00020 -0.00003 -0.00001 0.00011 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00000 0.00015 -0.00006 0.00043 0.00005 0.00004 0.00007 -0.00003 -0.00002 -0.00005 0.00034 -0.00002 -0.00002 -0.00019 -0.00013 0.00002 0.00018 -0.00009 -0.00018 -0.00005 0.00001 0.00037 0.00001 -0.00009 0.00002 -0.00030 0.00002 -0.00008 0.00017 -0.00025 -0.00003 -0.00059 0.00022 -0.00055 0.00026 0.00047 0.00044 0.00017 0.00040 0.00036 0.00010 0.00024 0.00019 -0.00034 -0.00039 0.00032 0.00019 -0.00007 0.00049 0.00036 0.00010 -0.00119 -0.00143 0.00085 0.00117 0.00081 0.00100 0.00102 -0.00090 -0.00084 -0.00089 -0.00090 0.00116 0.00130 -0.00000 -0.00001 0.00017 -0.00000 0.00001 -0.00028 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00009 -0.00000 -0.00001 -0.00013 -0.00008 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00014 0.00008 0.00009 0.00007 -0.00006 -0.00019 -0.00001 0.00002 0.00014 -0.00010 -0.00005 0.00001 0.00027 -0.00021 0.00001 -0.00009 0.00013 -0.00028 0.00008 0.00008 -0.00001 0.00005 -0.00020 0.00027 0.00016 -0.00001 -0.00003 -0.00006 0.00018 -0.00009 0.00014 0.00029 0.00005 0.00019 -0.00006 -0.00021 -0.00035 0.00006 -0.00009 -0.00024 -0.00006 -0.00010 -0.00027 -0.00030 -0.00009 -0.00007 -0.00012 -0.00022 -0.00020 -0.00025 -0.00039 -0.00010 0.00052 0.00074 0.00062 -0.00023 -0.00016 0.00050 0.00028 -0.00006 0.00011 -0.00027 -0.00039 -0.00001 -0.00004 0.00020 -0.00014 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 -0.00006 -0.00002 0.00011 -0.00003 -0.00002 -0.00001 -0.00010 -0.00003 -0.00003 -0.00008 -0.00006 0.00002 0.00001 0.00002 0.00052 0.00012 -0.00002 -0.00012 -0.00004 0.00000 0.00009 0.00024 -0.00007 -0.00001 0.00008 -0.00034 0.00003 0.00009 0.00004 -0.00046 0.00003 0.00009 0.00036 0.00006 -0.00029 0.00029 -0.00013 0.00000 -0.00011 0.00011 -0.00007 -0.00012 -0.00045 0.00051 -0.00050 0.00045 0.00041 0.00023 -0.00018 0.00045 0.00027 -0.00014 0.00018 0.00009 -0.00060 -0.00069 0.00023 0.00013 -0.00019 0.00027 0.00016 -0.00016 -0.00159 -0.00153 0.00137 0.00191 0.00143 0.00077 0.00086 -0.00041 -0.00056 -0.00094 -0.00080 0.00089 0.00091 1.81783 1.87065 3.14306 3.20180 1.84489 3.50389 1.84370 3.53397 1.81763 1.87945 1.81452 3.16795 1.84454 1.84290 3.56529 3.58056 1.81688 1.81712 1.88373 1.84162 2.00179 1.88852 2.81252 1.91347 2.27418 1.87717 1.82018 1.91617 1.80427 2.77527 2.79433 1.77788 1.85470 2.07776 1.74404 1.85008 2.05108 1.58158 2.10145 1.93325 2.19400 1.75200 1.86459 2.97056 3.01066 2.97878 3.02415 3.06002 2.94076 3.09260 3.17259 -1.57540 0.77720 0.53215 2.88475 2.41647 0.79411 -1.51947 0.39493 -1.22743 2.74218 -1.31466 0.57897 2.39767 -1.99188 0.72301 3.02357 -1.01724 2.83087 -1.15176 1.09062 0.47088 2.65809 -1.14438 2.88510 0.79733 1.07861 -0.92526 -1.29321 0.64069 0.10929 -1.88038 0.08925 -1.94169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001706 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.939855e-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 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.962 0.9899 1.6631 1.6944 0.9763 1.8542 0.9757 1.8701 0.9619 0.9946 0.9602 1.6763 0.9761 0.9752 1.8867 1.8948 0.9615 0.9616 0.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A24 2 2 3 13 3 3 8 8 8 10 9 9 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 5 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 17 8 11 11 10 12 12 15 13 12 14 14 10 16 16 5 6 18 6 18 18 105.5205 114.693 108.2035 161.1443 109.6036 130.294 107.5551 104.2959 109.7907 103.377 159.0064 160.0893 101.8688 106.267 119.0423 99.9453 106.0005 117.5128 90.6154 120.4307 110.7657 125.7019 100.3615 106.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 1 15 7 1 1 15 7 3 4 8 18 3 4 8 7 17 9 17 7 17 9 4 7 4 9 4 7 4 -1 -1 -1 -1 -2 -2 -2 170.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4811 170.6791 173.2708 175.3326 168.4866 177.1969 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 2 2 18 18 2 2 2 3 3 3 3 3 11 11 10 10 10 16 16 16 17 17 13 13 13 8 12 8 10 9 9 9 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 15 15 5 5 5 5 5 9 9 9 9 10 10 12 7 7 7 7 17 17 17 17 17 17 9 9 9 9 17 17 17 17 17 17 13 13 17 17 17 10 10 12 12 15 15 13 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 6 18 5 6 18 12 14 4 6 18 15 15 13 13 4 16 5 -90.2382 44.5009 30.5188 165.2578 138.4298 45.4859 -87.0489 22.6018 -70.3422 157.1231 -75.3347 33.1674 137.4111 -114.0868 41.4125 173.2302 -58.2727 162.1819 -66.0003 62.4967 27.07 152.3851 -65.6465 165.1948 45.6017 61.7558 -53.0629 -74.072 36.7411 6.3158 -107.6921 5.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0150120604 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:-.4512,-1.747,1.42;-1.1027,-2.192,.8732;-.8348,-.8519,1.6022;1.7668,.6943,.0239;.3999,-1.0737,-1.6027;2.2746,-1.7892,-.0755;-1.3464,.7291,1.6158;-1.3215,1.0671,.6798;-1.0078,1.539,-.8621;-.0797,1.7955,-.7147;-2.1937,.9842,1.9819;-.944,.7308,-1.402;-.3685,-.8836,-2.1689;-.0151,-.7224,-3.0443;1.6311,1.6514,.1181;1.3544,1.7673,1.03;1.5463,-1.1725,-.1657;.8511,-1.4415,.4972; 0.000000 0.959858 0.000000 0.990803 1.548949 0.000000 3.581784 4.157675 3.413296 0.000000 3.211597 3.104547 3.441723 2.764138 0.000000 3.109462 3.531071 3.655456 2.536870 2.521680 0.000000 2.640245 3.023874 1.661724 3.496817 4.081517 4.723824 0.000000 3.037164 3.272136 2.184030 3.179187 3.571613 4.654177 0.995448 0.000000 4.039256 4.115906 3.437885 3.032635 3.058852 4.740250 2.628812 1.642769 0.000000 4.152638 4.412263 3.598174 2.273304 3.041614 4.336116 2.858825 2.004330 0.974054 0.000000 3.288072 3.536626 2.315536 4.427609 4.879660 5.647192 0.957601 1.569356 3.130877 3.521154 0.000000 3.787545 3.707283 3.397312 3.063175 2.258894 4.297597 3.044488 2.142306 0.974072 1.533978 3.616111 0.000000 3.692184 3.391920 3.799968 3.443479 0.973188 3.491181 4.228594 3.581686 2.825837 3.061976 4.903945 1.877622 0.000000 4.601105 4.323137 4.720102 3.820522 1.540762 3.898053 5.059282 4.333409 3.295698 3.430962 5.737730 2.381586 0.957755 0.000000 4.192899 4.776541 3.814424 0.971238 3.450123 3.505640 3.458219 3.061847 2.817230 1.908153 4.306740 3.128753 3.956565 4.283173 0.000000 3.970266 4.662398 3.461253 1.527631 3.989226 3.836380 2.952192 2.788125 3.035135 2.258642 3.756139 3.503092 4.497598 4.967342 0.960014 0.000000 2.614367 3.022580 2.983034 1.889320 1.840926 0.958603 3.893313 3.735671 3.789533 3.428480 4.821967 3.369328 2.786139 3.305605 2.839373 3.179455 0.000000 1.625081 2.126450 2.100239 2.371554 2.179121 1.573367 3.285052 3.323609 3.766478 3.579559 4.166380 3.398210 2.984412 3.716189 3.212166 3.291410 0.997623 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:.1846,2.2908,-.1021;-.1096,2.4014,-1.0091;.9994,1.7302,-.1613;-.4515,-.7486,1.6829;-1.858,-.1337,-.6158;-2.1694,1.1136,1.5536;2.1525,.5381,-.2643;1.7103,-.2873,-.6021;.8,-1.6121,-.941;.5871,-1.8414,-.0186;2.9553,.6526,-.7736;-.0459,-1.2936,-1.304;-1.7489,-.5273,-1.4991;-2.4121,-1.2154,-1.5628;.2182,-1.4405,1.8101;1.0244,-.9612,2.015;-1.5234,.6557,1.0133;-.8942,1.3455,.6616; 1.5237291 1.4965739 1.2757157 -19.14640 -19.13567 -19.13498 -19.12956 -19.12414 -19.11321 -1.04487 -1.02922 -1.02687 -1.01982 -1.01128 -0.99807 -0.56860 -0.55382 -0.54633 -0.54337 -0.53599 -0.52323 -0.44614 -0.42945 -0.40709 -0.40198 -0.39831 -0.37545 -0.34537 -0.33393 -0.32910 -0.32744 -0.32399 -0.30815 -0.00720 0.02994 0.03958 0.04238 0.06348 0.09524 0.10870 0.11184 0.12253 0.13465 0.14298 0.15528 0.15839 0.16615 0.16754 0.18629 0.19181 0.19999 0.20772 0.21338 0.22728 0.23686 0.24087 0.24980 0.25865 0.26458 0.26884 0.27972 0.29228 0.29854 0.31730 0.35342 0.37683 0.40850 0.42656 0.43925 0.48939 0.50088 0.51055 0.52494 0.53358 0.53937 0.55837 0.57744 0.60553 0.61900 0.62473 0.64455 0.88081 0.92595 0.93278 0.95975 0.97057 0.98615 0.99303 1.00289 1.01659 1.03182 1.03871 1.04574 1.06462 1.07595 1.07925 1.08728 1.09987 1.10461 1.20324 1.23683 1.26406 1.27258 1.27789 1.28661 1.29575 1.33348 1.34802 1.35975 1.36385 1.38886 1.40545 1.44190 1.46165 1.48090 1.50659 1.55187 1.56671 1.58689 1.60447 1.61865 1.63670 1.69281 1.72138 1.74254 1.75523 1.77221 1.79673 1.82144 1.99651 2.01404 2.02548 2.03837 2.04734 2.20355 2.25921 2.28066 2.29596 2.30891 2.37424 2.43813 2.48553 2.50591 2.52967 2.56327 2.59511 2.63794 2.68682 2.69839 2.73364 2.76457 2.77619 2.81938 3.05099 3.07959 3.09408 3.09691 3.10853 3.12288 3.13898 3.14391 3.15751 3.16662 3.20926 3.21678 3.29938 3.31003 3.31671 3.32513 3.33534 3.36391 3.64197 3.65774 3.70621 3.72355 3.75373 3.78059 3.87341 3.89869 3.90110 3.91399 3.92835 3.94143 4.96476 4.98560 4.99638 5.01062 5.02694 5.04617 5.35152 5.36134 5.37679 5.40937 5.44549 5.46183 5.64144 5.65481 5.66900 5.68082 5.69658 5.70133 49.86436 49.87710 49.89837 49.90406 49.92977 49.96112 1-A. -1.5170 1.8528 -0.2726 2.4101 -28.9337 -46.6719 -41.5305 2.0547 -2.5787 0.4523 10.1117 -7.6266 -2.4851 2.0547 -2.5787 0.4523 -2.2625 3.2121 3.2687 -15.6207 1.1475 -1.4783 0.5703 15.8828 -12.4569 -16.3640 -362.0649 -548.4901 -364.8869 28.2416 -36.2968 2.8877 -10.4472 -7.4292 21.1138 -139.0311 -111.6046 -144.2078 12.2143 10.6626 2.8574 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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5104,-1.1836,-.1306;.818,-1.4525,.5343; 0.000000 0.961963 0.000000 0.989924 1.554010 0.000000 3.689088 4.405649 3.643906 0.000000 3.424580 3.556566 3.618918 2.647583 0.000000 3.132787 3.610477 3.743336 2.483918 2.553767 0.000000 2.673152 3.099728 1.694394 3.892745 4.221558 4.900006 0.000000 3.094791 3.493250 2.234058 3.449828 3.688264 4.767541 0.994594 0.000000 4.101770 4.455127 3.493112 3.029724 3.076492 4.734491 2.662067 1.676349 0.000000 4.205722 4.722528 3.686013 2.269122 3.041430 4.329319 3.016281 2.137994 0.976102 0.000000 3.408582 3.681684 2.428445 4.808975 5.029211 5.841210 0.960213 1.577130 3.171271 3.668685 0.000000 3.957263 4.168891 3.534091 3.043767 2.302747 4.344635 3.108414 2.206418 0.975231 1.531117 3.678659 0.000000 3.937003 3.928805 3.976642 3.312023 0.975659 3.526990 4.314342 3.660208 2.831289 3.038419 4.999753 1.894806 0.000000 4.838003 4.827206 4.918953 3.739921 1.549791 3.943043 5.217374 4.500223 3.430481 3.540409 5.892716 2.506690 0.961465 0.000000 4.398770 5.127116 4.167778 0.976281 3.274943 3.452110 4.024859 3.462414 2.819756 1.886679 4.857170 3.060499 3.743234 4.094670 0.000000 4.597791 5.429666 4.320863 1.547684 4.099779 3.844636 4.114279 3.715121 3.397457 2.482006 4.913423 3.809747 4.618686 5.030344 0.961591 0.000000 2.655406 3.174795 3.080039 1.854194 1.870073 0.961858 4.065431 3.848565 3.781189 3.424020 5.006824 3.411244 2.811114 3.360671 2.812182 3.306487 0.000000 1.663133 2.242342 2.185084 2.396345 2.271897 1.572942 3.421108 3.410300 3.759775 3.574247 4.336698 3.464942 3.076544 3.819042 3.284974 3.646659 0.996870 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:1.8392,1.5457,.1114;2.1004,1.8732,-.7546;2.0705,.5832,.1113;-1.2896,.1125,1.4403;-1.3303,.9861,-1.0586;-1.0138,2.5318,.9494;2.1504,-1.1092,.0885;1.2808,-1.4802,-.2203;-.2985,-1.8784,-.6171;-.7994,-1.728,.2071;2.8433,-1.694,-.2275;-.6636,-1.2115,-1.2279;-1.3821,.4256,-1.8556;-2.2986,.4527,-2.1448;-1.5349,-.8023,1.6773;-1.1486,-.9646,2.5428;-.7701,1.6747,.5873;.217,1.6902,.4485; 1.5463260 1.3732822 1.1607500 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= 4.46D-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 -5.96842533e-01 7.28941359e-01 -1.07264929e-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 0.001871962 0.000010043 0.000843560 -0.002725995 -0.002224542 -0.000660451 -0.000869571 -0.000089814 0.000526916 0.001012049 -0.003634475 -0.000127720 0.003713928 -0.001017105 0.001484175 0.002798986 -0.001863195 0.000278611 0.002039445 -0.000534271 0.001400336 -0.001150011 0.001221260 -0.001402274 -0.001860090 0.000724132 0.000736100 0.002691646 0.001199689 -0.000804790 -0.002940981 0.001526027 0.002054768 -0.000278417 -0.001558711 -0.002027423 -0.004015417 0.001647926 0.002126368 0.001178436 -0.000412944 -0.004388385 -0.001076818 0.002540268 -0.003060103 0.000127455 0.000858956 0.003948665 -0.000868902 0.002888829 -0.002186876 0.000352296 -0.001282071 0.001258522 0.004388385 0.001935700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842887505722 -458.842888164693 -0.000000658971 -458.842888160373 0.000000004320 -458.842888175334 -0.000000014961 -458.842888175495 -0.000000000161 -458.842888175509 -0.000000000014 -458.842888176 6 4.573796917418e+02 -1.675176070454e+03 4.641796990819e+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) PT6310.500S Fri Sep 30 02:27:02 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 -0.653538 0.259080 0.425119 0.372647 0.365661 0.303408 -0.743338 0.413580 -0.672568 0.336838 0.290633 0.375456 -0.653364 0.274295 -0.611231 0.263383 -0.768696 0.422636 -0.00000 -19.14687 -19.13143 -19.12942 -19.12547 -19.11863 -19.10360 -1.03990 -1.02119 -1.01795 -1.01533 -1.00473 -0.98778 -0.56406 -0.54735 -0.54283 -0.53858 -0.53138 -0.51243 -0.44286 -0.42536 -0.40070 -0.39715 -0.38900 -0.36372 -0.34464 -0.32988 -0.32289 -0.32046 -0.31585 -0.30154 -0.00378 0.03367 0.04068 0.04146 0.06021 0.10077 0.11457 0.11559 0.12502 0.13564 0.13752 0.14495 0.16129 0.16724 0.16960 0.18844 0.19107 0.20727 0.21078 0.21617 0.23423 0.23551 0.23981 0.24767 0.26393 0.26643 0.27039 0.27881 0.29759 0.30073 0.31938 0.35774 0.37960 0.39774 0.41214 0.42737 0.48707 0.49909 0.51064 0.52175 0.53557 0.55745 0.56721 0.58915 0.59363 0.60110 0.61906 0.63995 0.90834 0.93294 0.94559 0.96534 0.98279 1.00480 1.00954 1.01819 1.02985 1.03646 1.05069 1.05307 1.06558 1.07232 1.07783 1.08913 1.09806 1.11665 1.20367 1.22667 1.25091 1.26887 1.28557 1.30102 1.31104 1.32595 1.34091 1.34269 1.36160 1.38386 1.41048 1.41794 1.44021 1.47009 1.49630 1.52573 1.57436 1.57789 1.58396 1.63227 1.64652 1.68625 1.70499 1.72938 1.75070 1.79115 1.79977 1.83784 2.00337 2.01784 2.02120 2.03085 2.04260 2.20326 2.25797 2.27707 2.29757 2.31602 2.33963 2.41195 2.45079 2.47480 2.50313 2.50512 2.54256 2.64526 2.66488 2.69071 2.73273 2.74372 2.75762 2.78781 3.06547 3.08398 3.09665 3.10248 3.11256 3.13198 3.13884 3.14194 3.15324 3.17347 3.19926 3.20699 3.28679 3.30169 3.30745 3.31972 3.33051 3.37149 3.65710 3.68439 3.69993 3.71225 3.73956 3.77114 3.88108 3.89243 3.90373 3.91274 3.92412 3.93092 4.96000 4.98485 4.98820 5.00459 5.00850 5.03305 5.35560 5.36851 5.37345 5.39289 5.45163 5.46905 5.63524 5.64283 5.65686 5.67742 5.68749 5.69463 49.85941 49.86998 49.88505 49.91002 49.92506 49.95322 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 -0.660591 0.256606 0.417230 0.365064 0.354092 0.299041 -0.726533 0.414303 -0.664669 0.350972 0.291420 0.353640 -0.636089 0.270980 -0.624905 0.259604 -0.747336 0.427172 -0.00000 -1.28792068e-02 1.08393411e+00 7.78825593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0327 2.7551 0.1980 2.7624 -35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735 1.4180 -1.0383 -0.3797 -7.1501 -2.0648 -1.4735 9.0761 28.4478 19.3937 3.4024 -1.6997 -30.7908 -7.8745 -0.5057 6.4677 -5.1448 -505.2433 -456.1021 -289.9552 -63.7070 21.0814 -44.1667 -3.8893 -0.6699 -11.1432 -147.4332 -132.9755 -127.0228 -3.0241 -30.1303 0.7704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8428882 9.563E-9 1.21E-5 3.3708828,-1.8232876,-1.5475952,-1.111092,-2.550711,4.0531336 C01 [X(H12O6)] 0.4830113 -0.968313 0.1010673 -0.000010261 -0.000009293 0.000001561 -0.000004317 0.000006090 0.000008385 0.000007135 -0.000001873 -0.000005770 -0.000007924 -0.000019354 -0.000004659 -0.000029317 -0.000021878 0.000014094 0.000006639 0.000017933 -0.000001408 0.000003210 -0.000019049 0.000014346 0.000005373 0.000010019 -0.000011314 -0.000002936 -0.000000056 -0.000018217 -0.000006032 -0.000011632 0.000023368 0.000002572 0.000009654 -0.000009033 -0.000000825 -0.000009011 0.000001616 0.000020412 0.000017508 -0.000012950 -0.000001902 0.000002872 0.000006917 0.000012916 0.000011391 0.000010021 -0.000001985 -0.000000353 -0.000008544 -0.000014524 0.000000153 0.000012205 0.000021766 0.000016878 -0.000020619 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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5103,-1.1836,-.1306;.818,-1.4525,.5343; Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 6Agua-solo CONF12 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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5104,-1.1836,-.1306;.818,-1.4525,.5343; Optimization 6Agua-solo CONF12 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/CONF12/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 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.962 0.9899 1.6631 1.6944 0.9763 1.8542 0.9757 1.8701 0.9619 0.9946 0.9602 1.6763 0.9761 0.9752 1.8867 1.8948 0.9615 0.9616 0.9969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A24 2 2 3 13 3 3 8 8 8 10 9 9 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 5 7 7 7 9 9 9 10 12 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 17 8 11 11 10 12 12 15 13 12 14 14 10 16 16 5 6 18 6 18 18 105.5205 114.693 108.2035 161.1443 109.6036 130.294 107.5551 104.2959 109.7907 103.377 159.0064 160.0893 101.8688 106.267 119.0423 99.9453 106.0005 117.5128 90.6154 120.4307 110.7657 125.7019 100.3615 106.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 1 15 7 1 1 15 7 1 3 4 8 18 3 4 8 18 7 17 9 17 7 17 9 17 4 7 4 9 4 7 4 9 -1 -1 -1 -1 -2 -2 -2 -2 170.2173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4811 170.6791 173.2708 175.3326 168.4866 177.1969 181.7829 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 18 18 2 2 2 3 3 3 3 3 11 11 10 10 10 16 16 16 17 17 13 13 13 8 12 8 10 9 9 9 9 1 1 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 15 15 5 5 5 5 5 9 9 9 9 10 10 12 12 7 7 7 7 17 17 17 17 17 17 9 9 9 9 17 17 17 17 17 17 13 13 17 17 17 10 10 12 12 15 15 13 13 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 6 18 5 6 18 12 14 4 6 18 15 15 13 13 4 16 5 14 -90.2382 44.5009 30.5188 165.2578 138.4298 45.4859 -87.0489 22.6018 -70.3422 157.1231 -75.3347 33.1674 137.4111 -114.0868 41.4125 173.2302 -58.2727 162.1819 -66.0003 62.4967 27.07 152.3851 -65.6465 165.1948 45.6017 61.7558 -53.0629 -74.072 36.7411 6.3158 -107.6921 5.0631 -111.3027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00031 0.00044 0.00057 0.00092 0.00214 0.00297 0.00361 0.00470 0.00536 0.00563 0.00710 0.00796 0.00883 0.01001 0.01087 0.01272 0.01317 0.01377 0.01452 0.01587 0.01724 0.01832 0.02009 0.02171 0.02310 0.02375 0.02552 0.02706 0.02963 0.04848 0.05453 0.06148 0.07246 0.08288 0.08298 0.40648 0.41960 0.43548 0.45150 0.45576 0.47571 0.48450 0.53976 0.54059 0.54143 0.54179 0.54619 Angle between quadratic step and forces= 76.35 degrees. 1 2 3 0.00249526 0.00000857 0.00000000 0.00000747 0.00000216 0.00000216 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 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 1.81785 1.87069 3.14287 3.20194 1.84490 3.50392 1.84373 3.53393 1.81765 1.87951 1.81454 3.16784 1.84457 1.84292 3.56531 3.58066 1.81690 1.81714 1.88381 1.84168 2.00177 1.88851 2.81250 1.91294 2.27406 1.87719 1.82031 1.91621 1.80427 2.77518 2.79409 1.77795 1.85471 2.07768 1.74438 1.85006 2.05099 1.58154 2.10191 1.93323 2.19391 1.75164 1.86453 2.97085 3.01036 2.97891 3.02415 3.06013 2.94065 3.09267 3.17271 -1.57495 0.77669 0.53265 2.88429 2.41606 0.79388 -1.51929 0.39448 -1.22770 2.74231 -1.31484 0.57888 2.39828 -1.99119 0.72278 3.02344 -1.01705 2.83061 -1.15192 1.09077 0.47246 2.65962 -1.14575 2.88319 0.79590 1.07784 -0.92612 -1.29280 0.64125 0.11023 -1.87958 0.08837 -1.94260 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00023 -0.00156 0.00027 -0.00018 -0.00152 -0.01189 -0.01346 0.01032 0.01235 0.01066 0.00186 0.00172 -0.00115 -0.00193 -0.00243 -0.00199 0.00524 0.00623 -0.00003 -0.00001 0.00052 -0.00033 0.00006 -0.00103 -0.00003 -0.00003 -0.00001 0.00009 -0.00001 -0.00064 -0.00000 0.00004 0.00000 -0.00090 -0.00001 -0.00002 -0.00013 0.00009 0.00176 -0.00070 0.00160 0.00108 0.00123 -0.00009 -0.00084 0.00041 0.00002 0.00016 0.00014 -0.00034 -0.00013 -0.00117 -0.00095 0.00006 0.00025 0.00020 -0.00171 0.00017 0.00020 0.00156 0.00009 -0.00017 0.00072 0.00027 -0.00023 0.00012 0.00046 0.00072 -0.00085 -0.00421 -0.00079 -0.00236 0.00106 0.00352 0.00270 0.00116 0.00282 0.00200 0.00046 0.00090 0.00077 -0.00242 -0.00255 0.00023 -0.00023 -0.00156 0.00027 -0.00019 -0.00152 -0.01189 -0.01346 0.01032 0.01235 0.01066 0.00186 0.00172 -0.00115 -0.00193 -0.00243 -0.00199 0.00523 0.00623 1.81782 1.87067 3.14339 3.20161 1.84496 3.50289 1.84370 3.53390 1.81764 1.87960 1.81453 3.16720 1.84456 1.84296 3.56531 3.57976 1.81690 1.81713 1.88369 1.84177 2.00353 1.88781 2.81410 1.91403 2.27529 1.87710 1.81946 1.91662 1.80429 2.77535 2.79422 1.77760 1.85458 2.07650 1.74343 1.85012 2.05124 1.58174 2.10020 1.93339 2.19411 1.75319 1.86462 2.97068 3.01108 2.97919 3.02392 3.06025 2.94111 3.09339 3.17186 -1.57916 0.77590 0.53029 2.88535 2.41958 0.79658 -1.51813 0.39729 -1.22570 2.74277 -1.31393 0.57965 2.39586 -1.99374 0.72301 3.02321 -1.01861 2.83088 -1.15211 1.08926 0.46057 2.64616 -1.13543 2.89554 0.80656 1.07970 -0.92440 -1.29395 0.63932 0.10781 -1.88157 0.09360 -1.93636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.013129 0.002502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978209e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.7877369195 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) -0.0139454649 0.000000 0.961963 0.000000 0.989924 1.554010 0.000000 3.689088 4.405649 3.643906 0.000000 3.424580 3.556566 3.618918 2.647583 0.000000 3.132787 3.610477 3.743336 2.483918 2.553767 0.000000 2.673152 3.099728 1.694394 3.892745 4.221558 4.900006 0.000000 3.094791 3.493250 2.234058 3.449828 3.688264 4.767541 0.994594 0.000000 4.101770 4.455127 3.493112 3.029724 3.076492 4.734491 2.662067 1.676349 0.000000 4.205722 4.722528 3.686013 2.269122 3.041430 4.329319 3.016281 2.137994 0.976102 0.000000 3.408582 3.681684 2.428445 4.808975 5.029211 5.841210 0.960213 1.577130 3.171271 3.668685 0.000000 3.957263 4.168891 3.534091 3.043767 2.302747 4.344635 3.108414 2.206418 0.975231 1.531117 3.678659 0.000000 3.937003 3.928805 3.976642 3.312023 0.975659 3.526990 4.314342 3.660208 2.831289 3.038419 4.999753 1.894806 0.000000 4.838003 4.827206 4.918953 3.739921 1.549791 3.943043 5.217374 4.500223 3.430481 3.540409 5.892716 2.506690 0.961465 0.000000 4.398770 5.127116 4.167778 0.976281 3.274943 3.452110 4.024859 3.462414 2.819756 1.886679 4.857170 3.060499 3.743234 4.094670 0.000000 4.597791 5.429666 4.320863 1.547684 4.099779 3.844636 4.114279 3.715121 3.397457 2.482006 4.913423 3.809747 4.618686 5.030344 0.961591 0.000000 2.655406 3.174795 3.080039 1.854194 1.870073 0.961858 4.065431 3.848565 3.781189 3.424020 5.006824 3.411244 2.811114 3.360671 2.812182 3.306487 0.000000 1.663133 2.242342 2.185084 2.396345 2.271897 1.572942 3.421108 3.410300 3.759775 3.574247 4.336698 3.464942 3.076544 3.819042 3.284974 3.646659 0.996870 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:1.8392,1.5457,.1114;2.1004,1.8732,-.7546;2.0705,.5832,.1113;-1.2896,.1125,1.4403;-1.3303,.9861,-1.0586;-1.0138,2.5318,.9494;2.1504,-1.1092,.0885;1.2808,-1.4802,-.2203;-.2985,-1.8784,-.6171;-.7994,-1.728,.2071;2.8433,-1.694,-.2275;-.6636,-1.2115,-1.2279;-1.3821,.4256,-1.8556;-2.2986,.4527,-2.1448;-1.5349,-.8023,1.6773;-1.1486,-.9646,2.5428;-.7701,1.6747,.5873;.217,1.6902,.4485; 1.5463260 1.3732822 1.1607500 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= 4.46D-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 -458.842888175523 -458.842888176 1 4.573796943119e+02 -1.675176092490e+03 4.641797185478e+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. 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= 2.55D+01 1.15D+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= 1.11D+00 2.04D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.04D-02 1.29D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.89D-05 8.93D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.08D-08 1.92D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.85D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.94D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.063 -1.006 53.436 -0.114 -0.454 50.142 61.471 -1.535 61.360 -0.015 -0.319 59.535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1248.500S Fri Sep 30 02:29:50 2022 -19.14687 -19.13143 -19.12942 -19.12547 -19.11863 -19.10360 -1.03990 -1.02119 -1.01795 -1.01533 -1.00473 -0.98778 -0.56406 -0.54735 -0.54283 -0.53858 -0.53138 -0.51243 -0.44286 -0.42536 -0.40070 -0.39715 -0.38900 -0.36372 -0.34464 -0.32988 -0.32289 -0.32046 -0.31585 -0.30154 -0.00378 0.03367 0.04068 0.04146 0.06021 0.10077 0.11457 0.11559 0.12502 0.13564 0.13752 0.14495 0.16129 0.16724 0.16960 0.18844 0.19107 0.20727 0.21078 0.21617 0.23423 0.23551 0.23981 0.24767 0.26393 0.26643 0.27039 0.27881 0.29759 0.30073 0.31938 0.35774 0.37960 0.39774 0.41214 0.42737 0.48707 0.49909 0.51064 0.52175 0.53557 0.55745 0.56721 0.58915 0.59363 0.60110 0.61906 0.63995 0.90834 0.93294 0.94559 0.96534 0.98279 1.00480 1.00954 1.01819 1.02985 1.03646 1.05069 1.05307 1.06558 1.07232 1.07783 1.08913 1.09806 1.11665 1.20367 1.22667 1.25091 1.26887 1.28557 1.30102 1.31104 1.32595 1.34091 1.34269 1.36160 1.38386 1.41048 1.41794 1.44021 1.47009 1.49630 1.52573 1.57436 1.57789 1.58396 1.63227 1.64652 1.68625 1.70499 1.72938 1.75070 1.79115 1.79977 1.83784 2.00337 2.01784 2.02120 2.03085 2.04260 2.20326 2.25797 2.27707 2.29757 2.31602 2.33963 2.41195 2.45079 2.47480 2.50313 2.50512 2.54256 2.64526 2.66488 2.69071 2.73273 2.74372 2.75762 2.78781 3.06547 3.08398 3.09665 3.10248 3.11256 3.13198 3.13884 3.14194 3.15324 3.17347 3.19926 3.20699 3.28679 3.30169 3.30745 3.31972 3.33051 3.37149 3.65710 3.68439 3.69993 3.71225 3.73956 3.77114 3.88108 3.89243 3.90373 3.91274 3.92412 3.93092 4.96000 4.98485 4.98820 5.00459 5.00850 5.03305 5.35560 5.36851 5.37345 5.39289 5.45163 5.46905 5.63524 5.64283 5.65686 5.67742 5.68749 5.69463 49.85941 49.86998 49.88505 49.91002 49.92506 49.95322 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 -0.660591 0.256606 0.417230 0.365064 0.354092 0.299041 -0.726533 0.414303 -0.664669 0.350972 0.291420 0.353640 -0.636089 0.270980 -0.624906 0.259604 -0.747336 0.427172 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.013245 -0.020811 0.039943 -0.011018 -0.000237 -0.021123 0.00000 -1.28789857e-02 1.08393443e+00 7.78825550e-02 5.40629203e+01 -1.00595190e+00 5.34358756e+01 -1.13750151e-01 -4.53672403e-01 5.01416036e+01 -2.9406 -1.5699 -0.0008 -0.0004 0.0004 3.2636 34.6353 42.8223 54.3147 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 34.6214 42.8211 54.3145 71.2537 91.3749 183.1539 196.0254 199.9669 208.2948 219.4285 235.5721 251.3854 260.8314 294.9763 309.1870 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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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5104,-1.1836,-.1306;.818,-1.4525,.5343; 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 CONF12 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 30 294.7877369195 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) -0.0139454649 0.000000 0.961963 0.000000 0.989924 1.554010 0.000000 3.689088 4.405649 3.643906 0.000000 3.424580 3.556566 3.618918 2.647583 0.000000 3.132787 3.610477 3.743336 2.483918 2.553767 0.000000 2.673152 3.099728 1.694394 3.892745 4.221558 4.900006 0.000000 3.094791 3.493250 2.234058 3.449828 3.688264 4.767541 0.994594 0.000000 4.101770 4.455127 3.493112 3.029724 3.076492 4.734491 2.662067 1.676349 0.000000 4.205722 4.722528 3.686013 2.269122 3.041430 4.329319 3.016281 2.137994 0.976102 0.000000 3.408582 3.681684 2.428445 4.808975 5.029211 5.841210 0.960213 1.577130 3.171271 3.668685 0.000000 3.957263 4.168891 3.534091 3.043767 2.302747 4.344635 3.108414 2.206418 0.975231 1.531117 3.678659 0.000000 3.937003 3.928805 3.976642 3.312023 0.975659 3.526990 4.314342 3.660208 2.831289 3.038419 4.999753 1.894806 0.000000 4.838003 4.827206 4.918953 3.739921 1.549791 3.943043 5.217374 4.500223 3.430481 3.540409 5.892716 2.506690 0.961465 0.000000 4.398770 5.127116 4.167778 0.976281 3.274943 3.452110 4.024859 3.462414 2.819756 1.886679 4.857170 3.060499 3.743234 4.094670 0.000000 4.597791 5.429666 4.320863 1.547684 4.099779 3.844636 4.114279 3.715121 3.397457 2.482006 4.913423 3.809747 4.618686 5.030344 0.961591 0.000000 2.655406 3.174795 3.080039 1.854194 1.870073 0.961858 4.065431 3.848565 3.781189 3.424020 5.006824 3.411244 2.811114 3.360671 2.812182 3.306487 0.000000 1.663133 2.242342 2.185084 2.396345 2.271897 1.572942 3.421108 3.410300 3.759775 3.574247 4.336698 3.464942 3.076544 3.819042 3.284974 3.646659 0.996870 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:1.8392,1.5457,.1114;2.1004,1.8732,-.7546;2.0705,.5832,.1113;-1.2896,.1125,1.4403;-1.3303,.9861,-1.0586;-1.0138,2.5318,.9494;2.1504,-1.1092,.0885;1.2808,-1.4802,-.2203;-.2985,-1.8784,-.6171;-.7994,-1.728,.2071;2.8433,-1.694,-.2275;-.6636,-1.2115,-1.2279;-1.3821,.4256,-1.8556;-2.2986,.4527,-2.1448;-1.5349,-.8023,1.6773;-1.1486,-.9646,2.5428;-.7701,1.6747,.5873;.217,1.6902,.4485; 1.5463260 1.3732822 1.1607500 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= 4.46D-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 -458.842888175518 -458.842888176 1 4.573796904899e+02 -1.675176090658e+03 4.641797205383e+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. PT33.700S Fri Sep 30 02:29:55 2022 -19.14687 -19.13143 -19.12942 -19.12547 -19.11863 -19.10360 -1.03990 -1.02119 -1.01795 -1.01533 -1.00473 -0.98778 -0.56406 -0.54735 -0.54283 -0.53858 -0.53138 -0.51243 -0.44286 -0.42536 -0.40070 -0.39715 -0.38900 -0.36372 -0.34464 -0.32988 -0.32289 -0.32046 -0.31585 -0.30154 -0.00378 0.03367 0.04068 0.04146 0.06021 0.10077 0.11457 0.11559 0.12502 0.13564 0.13752 0.14495 0.16129 0.16724 0.16960 0.18844 0.19107 0.20727 0.21078 0.21617 0.23423 0.23551 0.23981 0.24767 0.26393 0.26643 0.27039 0.27881 0.29759 0.30073 0.31938 0.35774 0.37960 0.39774 0.41214 0.42737 0.48707 0.49909 0.51064 0.52175 0.53557 0.55745 0.56721 0.58915 0.59363 0.60110 0.61906 0.63995 0.90834 0.93294 0.94559 0.96534 0.98279 1.00480 1.00954 1.01819 1.02985 1.03646 1.05069 1.05307 1.06558 1.07232 1.07783 1.08913 1.09806 1.11665 1.20367 1.22667 1.25091 1.26887 1.28557 1.30102 1.31104 1.32595 1.34091 1.34269 1.36160 1.38386 1.41048 1.41794 1.44021 1.47009 1.49630 1.52573 1.57436 1.57789 1.58396 1.63227 1.64652 1.68625 1.70499 1.72938 1.75070 1.79115 1.79977 1.83784 2.00337 2.01784 2.02120 2.03085 2.04260 2.20326 2.25797 2.27707 2.29757 2.31602 2.33963 2.41195 2.45079 2.47480 2.50313 2.50512 2.54256 2.64526 2.66488 2.69071 2.73273 2.74372 2.75762 2.78781 3.06547 3.08398 3.09665 3.10248 3.11256 3.13198 3.13884 3.14194 3.15324 3.17347 3.19926 3.20699 3.28679 3.30169 3.30745 3.31972 3.33051 3.37149 3.65710 3.68439 3.69993 3.71225 3.73956 3.77114 3.88108 3.89243 3.90373 3.91274 3.92412 3.93092 4.96000 4.98485 4.98820 5.00459 5.00850 5.03305 5.35560 5.36851 5.37345 5.39289 5.45163 5.46905 5.63524 5.64283 5.65686 5.67742 5.68749 5.69463 49.85941 49.86998 49.88505 49.91002 49.92506 49.95322 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 -0.660591 0.256606 0.417230 0.365064 0.354092 0.299041 -0.726533 0.414303 -0.664669 0.350972 0.291420 0.353640 -0.636089 0.270980 -0.624905 0.259604 -0.747336 0.427172 -0.00000 -0.0327 2.7551 0.1980 2.7624 -35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735 1.4180 -1.0383 -0.3797 -7.1501 -2.0648 -1.4735 9.0761 28.4478 19.3937 3.4024 -1.6997 -30.7908 -7.8745 -0.5057 6.4677 -5.1448 -505.2433 -456.1021 -289.9552 -63.7070 21.0814 -44.1667 -3.8893 -0.6699 -11.1432 -147.4332 -132.9755 -127.0228 -3.0241 -30.1303 0.7703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428882 RMSD=2.302e-09 Dipole=0.4830113,-0.9683131,0.101067 Quadrupole=3.3708828,-1.8232874,-1.5475955,-1.1110918,-2.5507117,4.0531338 PG=C01 [X(H12O6)] 0 -0.461120479 -1.7744379627 1.5472932311 0 -1.0907589576 -2.4175238539 1.2076332863 0 -0.9765884963 -0.9382408146 1.6698375438 0 1.8088331602 0.6452997037 -0.0656383346 0 0.4489214623 -0.9764922753 -1.6562756752 0 2.2422867582 -1.8003209967 -0.0355133129 0 -1.6990176881 0.5936569797 1.6213054091 0 -1.525472609 1.0166095816 0.7380097719 0 -0.9899915967 1.5855660402 -0.7451267307 0 -0.0570319825 1.8260236507 -0.5884696509 0 -2.5674709469 0.8802249353 1.9140106657 0 -0.9292711809 0.847424049 -1.3795828595 0 -0.287275 -0.7138314106 -2.2401710351 0 0.0832111963 -0.6405724315 -3.1243583633 0 1.7664196334 1.6168610748 -0.1516275032 0 2.0647091924 1.9708258601 0.6912189363 0 1.5103496057 -1.183558785 -0.1306064235 0 0.8180378596 -1.4525221371 0.5343096364 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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5104,-1.1836,-.1306;.818,-1.4525,.5343; 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 CONF12 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 30 294.7877369195 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) -0.0139454649 0.000000 0.961963 0.000000 0.989924 1.554010 0.000000 3.689088 4.405649 3.643906 0.000000 3.424580 3.556566 3.618918 2.647583 0.000000 3.132787 3.610477 3.743336 2.483918 2.553767 0.000000 2.673152 3.099728 1.694394 3.892745 4.221558 4.900006 0.000000 3.094791 3.493250 2.234058 3.449828 3.688264 4.767541 0.994594 0.000000 4.101770 4.455127 3.493112 3.029724 3.076492 4.734491 2.662067 1.676349 0.000000 4.205722 4.722528 3.686013 2.269122 3.041430 4.329319 3.016281 2.137994 0.976102 0.000000 3.408582 3.681684 2.428445 4.808975 5.029211 5.841210 0.960213 1.577130 3.171271 3.668685 0.000000 3.957263 4.168891 3.534091 3.043767 2.302747 4.344635 3.108414 2.206418 0.975231 1.531117 3.678659 0.000000 3.937003 3.928805 3.976642 3.312023 0.975659 3.526990 4.314342 3.660208 2.831289 3.038419 4.999753 1.894806 0.000000 4.838003 4.827206 4.918953 3.739921 1.549791 3.943043 5.217374 4.500223 3.430481 3.540409 5.892716 2.506690 0.961465 0.000000 4.398770 5.127116 4.167778 0.976281 3.274943 3.452110 4.024859 3.462414 2.819756 1.886679 4.857170 3.060499 3.743234 4.094670 0.000000 4.597791 5.429666 4.320863 1.547684 4.099779 3.844636 4.114279 3.715121 3.397457 2.482006 4.913423 3.809747 4.618686 5.030344 0.961591 0.000000 2.655406 3.174795 3.080039 1.854194 1.870073 0.961858 4.065431 3.848565 3.781189 3.424020 5.006824 3.411244 2.811114 3.360671 2.812182 3.306487 0.000000 1.663133 2.242342 2.185084 2.396345 2.271897 1.572942 3.421108 3.410300 3.759775 3.574247 4.336698 3.464942 3.076544 3.819042 3.284974 3.646659 0.996870 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:1.8392,1.5457,.1114;2.1004,1.8732,-.7546;2.0705,.5832,.1113;-1.2896,.1125,1.4403;-1.3303,.9861,-1.0586;-1.0138,2.5318,.9494;2.1504,-1.1092,.0885;1.2808,-1.4802,-.2203;-.2985,-1.8784,-.6171;-.7994,-1.728,.2071;2.8433,-1.694,-.2275;-.6636,-1.2115,-1.2279;-1.3821,.4256,-1.8556;-2.2986,.4527,-2.1448;-1.5349,-.8023,1.6773;-1.1486,-.9646,2.5428;-.7701,1.6747,.5873;.217,1.6902,.4485; 1.5463260 1.3732822 1.1607500 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= 4.46D-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 -458.842888175518 -458.842888176 1 4.573796904899e+02 -1.675176090658e+03 4.641797205383e+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 7.3098 169.61 0.0286 0.000 30 31 0.69387 -458.574257787 2 Singlet-A 7.6385 162.31 0.0160 0.000 27 31 0.14171 28 31 -0.24600 29 31 0.60890 29 32 0.15874 3 Singlet-A 7.6822 161.39 0.0448 0.000 27 31 -0.24463 27 34 -0.11901 28 31 0.56189 29 31 0.27691 4 Singlet-A 7.7350 160.29 0.0539 0.000 27 31 0.60182 28 31 0.27974 28 34 -0.10865 5 Singlet-A 7.8866 157.21 0.0505 0.000 26 31 0.66311 26 32 0.13181 6 Singlet-A 8.1656 151.84 0.0810 0.000 25 31 0.66977 26 32 0.10049 7 Singlet-A 8.3440 148.59 0.0163 0.000 29 32 0.19745 29 35 -0.10007 30 32 0.63313 30 35 -0.10797 8 Singlet-A 8.4225 147.21 0.0165 0.000 27 31 0.11125 27 33 -0.12887 28 33 -0.11260 29 32 0.24110 29 35 -0.10382 30 32 -0.15327 30 33 0.48902 30 34 -0.25551 9 Singlet-A 8.4438 146.84 0.0188 0.000 29 31 -0.16390 29 32 0.49492 29 33 0.14371 29 35 -0.18310 30 32 -0.21099 30 33 -0.23793 30 34 0.20503 10 Singlet-A 8.5494 145.02 0.0163 0.000 27 34 0.11900 28 34 -0.11397 30 33 0.34550 30 34 0.56233 11 Singlet-A 8.6213 143.81 0.0127 0.000 24 31 -0.15925 27 31 -0.11671 27 32 -0.18094 27 34 0.38892 28 31 0.14066 28 32 0.25831 28 33 -0.10433 28 34 -0.33750 30 33 -0.12139 30 34 -0.15206 12 Singlet-A 8.7449 141.78 0.0133 0.000 24 31 0.21673 26 32 -0.22886 27 32 -0.12997 27 33 0.29296 28 33 0.22566 28 34 -0.28423 29 33 -0.12325 30 33 0.18057 30 34 -0.17356 13 Singlet-A 8.7610 141.52 0.0049 0.000 24 31 -0.11633 26 31 -0.13491 26 32 0.39311 26 35 0.11599 27 33 0.15947 27 34 -0.13579 28 33 0.25032 29 32 -0.13849 29 33 0.24829 29 35 -0.18855 30 33 0.10301 14 Singlet-A 8.8892 139.48 0.0092 0.000 24 31 0.43451 26 32 0.24675 27 34 0.14334 28 32 -0.32482 28 33 -0.24197 28 34 -0.10585 30 35 0.10764 15 Singlet-A 8.9518 138.50 0.0056 0.000 24 31 0.13867 26 32 -0.32614 29 32 -0.21370 29 33 0.53791 29 35 -0.11856 16 Singlet-A 8.9873 137.96 0.0061 0.000 24 31 0.36504 26 32 0.10309 27 32 -0.21989 27 34 -0.12673 28 32 0.48487 28 34 0.16962 17 Singlet-A 9.0444 137.08 0.0094 0.000 24 31 0.17266 27 32 0.60099 27 33 0.12902 27 34 0.10625 28 32 0.18941 28 34 -0.11576 30 35 -0.14418 18 Singlet-A 9.1161 136.01 0.0016 0.000 27 34 -0.32620 28 32 0.11717 28 33 -0.14133 28 34 -0.19018 29 34 0.48494 30 35 0.24252 19 Singlet-A 9.1248 135.88 0.0026 0.000 27 34 0.21163 28 33 0.10051 28 34 0.25261 29 34 0.47768 30 35 -0.33472 20 Singlet-A 9.1613 135.33 0.0049 0.000 27 33 0.10231 27 34 0.24457 28 33 0.34076 28 34 0.19464 30 35 0.48857 PT1222S Fri Sep 30 02:32:38 2022 -19.14687 -19.13143 -19.12942 -19.12547 -19.11863 -19.10360 -1.03990 -1.02119 -1.01795 -1.01533 -1.00473 -0.98778 -0.56406 -0.54735 -0.54283 -0.53858 -0.53138 -0.51243 -0.44286 -0.42536 -0.40070 -0.39715 -0.38900 -0.36372 -0.34464 -0.32988 -0.32289 -0.32046 -0.31585 -0.30154 -0.00378 0.03367 0.04068 0.04146 0.06021 0.10077 0.11457 0.11559 0.12502 0.13564 0.13752 0.14495 0.16129 0.16724 0.16960 0.18844 0.19107 0.20727 0.21078 0.21617 0.23423 0.23551 0.23981 0.24767 0.26393 0.26643 0.27039 0.27881 0.29759 0.30073 0.31938 0.35774 0.37960 0.39774 0.41214 0.42737 0.48707 0.49909 0.51064 0.52175 0.53557 0.55745 0.56721 0.58915 0.59363 0.60110 0.61906 0.63995 0.90834 0.93294 0.94559 0.96534 0.98279 1.00480 1.00954 1.01819 1.02985 1.03646 1.05069 1.05307 1.06558 1.07232 1.07783 1.08913 1.09806 1.11665 1.20367 1.22667 1.25091 1.26887 1.28557 1.30102 1.31104 1.32595 1.34091 1.34269 1.36160 1.38386 1.41048 1.41794 1.44021 1.47009 1.49630 1.52573 1.57436 1.57789 1.58396 1.63227 1.64652 1.68625 1.70499 1.72938 1.75070 1.79115 1.79977 1.83784 2.00337 2.01784 2.02120 2.03085 2.04260 2.20326 2.25797 2.27707 2.29757 2.31602 2.33963 2.41195 2.45079 2.47480 2.50313 2.50512 2.54256 2.64526 2.66488 2.69071 2.73273 2.74372 2.75762 2.78781 3.06547 3.08398 3.09665 3.10248 3.11256 3.13198 3.13884 3.14194 3.15324 3.17347 3.19926 3.20699 3.28679 3.30169 3.30745 3.31972 3.33051 3.37149 3.65710 3.68439 3.69993 3.71225 3.73956 3.77114 3.88108 3.89243 3.90373 3.91274 3.92412 3.93092 4.96000 4.98485 4.98820 5.00459 5.00850 5.03305 5.35560 5.36851 5.37345 5.39289 5.45163 5.46905 5.63524 5.64283 5.65686 5.67742 5.68749 5.69463 49.85941 49.86998 49.88505 49.91002 49.92506 49.95322 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 -0.660591 0.256606 0.417230 0.365064 0.354092 0.299041 -0.726533 0.414303 -0.664669 0.350972 0.291420 0.353640 -0.636089 0.270980 -0.624905 0.259604 -0.747336 0.427172 -0.00000 -0.0327 2.7551 0.1980 2.7624 -35.4170 -37.8733 -37.2148 -7.1501 -2.0648 -1.4735 1.4180 -1.0383 -0.3797 -7.1501 -2.0648 -1.4735 9.0761 28.4478 19.3937 3.4024 -1.6997 -30.7908 -7.8745 -0.5057 6.4677 -5.1448 -505.2433 -456.1021 -289.9552 -63.7070 21.0814 -44.1667 -3.8893 -0.6699 -11.1432 -147.4332 -132.9755 -127.0228 -3.0241 -30.1303 0.7703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428882 RMSD=2.302e-09 PG=C01 [X(H12O6)] 0 -0.461120479 -1.7744379627 1.5472932311 0 -1.0907589576 -2.4175238539 1.2076332863 0 -0.9765884963 -0.9382408146 1.6698375438 0 1.8088331602 0.6452997037 -0.0656383346 0 0.4489214623 -0.9764922753 -1.6562756752 0 2.2422867582 -1.8003209967 -0.0355133129 0 -1.6990176881 0.5936569797 1.6213054091 0 -1.525472609 1.0166095816 0.7380097719 0 -0.9899915967 1.5855660402 -0.7451267307 0 -0.0570319825 1.8260236507 -0.5884696509 0 -2.5674709469 0.8802249353 1.9140106657 0 -0.9292711809 0.847424049 -1.3795828595 0 -0.287275 -0.7138314106 -2.2401710351 0 0.0832111963 -0.6405724315 -3.1243583633 0 1.7664196334 1.6168610748 -0.1516275032 0 2.0647091924 1.9708258601 0.6912189363 0 1.5103496057 -1.183558785 -0.1306064235 0 0.8180378596 -1.4525221371 0.5343096364 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:-.4611,-1.7744,1.5473;-1.0908,-2.4175,1.2076;-.9766,-.9382,1.6698;1.8088,.6453,-.0656;.4489,-.9765,-1.6563;2.2423,-1.8003,-.0355;-1.699,.5937,1.6213;-1.5255,1.0166,.738;-.99,1.5856,-.7451;-.057,1.826,-.5885;-2.5675,.8802,1.914;-.9293,.8474,-1.3796;-.2873,-.7138,-2.2402;.0832,-.6406,-3.1244;1.7664,1.6169,-.1516;2.0647,1.9708,.6912;1.5104,-1.1836,-.1306;.818,-1.4525,.5343; 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 CONF12 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 30 294.7877369195 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) -0.0139454649 0.000000 0.961963 0.000000 0.989924 1.554010 0.000000 3.689088 4.405649 3.643906 0.000000 3.424580 3.556566 3.618918 2.647583 0.000000 3.132787 3.610477 3.743336 2.483918 2.553767 0.000000 2.673152 3.099728 1.694394 3.892745 4.221558 4.900006 0.000000 3.094791 3.493250 2.234058 3.449828 3.688264 4.767541 0.994594 0.000000 4.101770 4.455127 3.493112 3.029724 3.076492 4.734491 2.662067 1.676349 0.000000 4.205722 4.722528 3.686013 2.269122 3.041430 4.329319 3.016281 2.137994 0.976102 0.000000 3.408582 3.681684 2.428445 4.808975 5.029211 5.841210 0.960213 1.577130 3.171271 3.668685 0.000000 3.957263 4.168891 3.534091 3.043767 2.302747 4.344635 3.108414 2.206418 0.975231 1.531117 3.678659 0.000000 3.937003 3.928805 3.976642 3.312023 0.975659 3.526990 4.314342 3.660208 2.831289 3.038419 4.999753 1.894806 0.000000 4.838003 4.827206 4.918953 3.739921 1.549791 3.943043 5.217374 4.500223 3.430481 3.540409 5.892716 2.506690 0.961465 0.000000 4.398770 5.127116 4.167778 0.976281 3.274943 3.452110 4.024859 3.462414 2.819756 1.886679 4.857170 3.060499 3.743234 4.094670 0.000000 4.597791 5.429666 4.320863 1.547684 4.099779 3.844636 4.114279 3.715121 3.397457 2.482006 4.913423 3.809747 4.618686 5.030344 0.961591 0.000000 2.655406 3.174795 3.080039 1.854194 1.870073 0.961858 4.065431 3.848565 3.781189 3.424020 5.006824 3.411244 2.811114 3.360671 2.812182 3.306487 0.000000 1.663133 2.242342 2.185084 2.396345 2.271897 1.572942 3.421108 3.410300 3.759775 3.574247 4.336698 3.464942 3.076544 3.819042 3.284974 3.646659 0.996870 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:1.8392,1.5457,.1114;2.1004,1.8732,-.7546;2.0705,.5832,.1113;-1.2896,.1125,1.4403;-1.3303,.9861,-1.0586;-1.0138,2.5318,.9494;2.1504,-1.1092,.0885;1.2808,-1.4802,-.2203;-.2985,-1.8784,-.6171;-.7994,-1.728,.2071;2.8433,-1.694,-.2275;-.6636,-1.2115,-1.2279;-1.3821,.4256,-1.8556;-2.2986,.4527,-2.1448;-1.5349,-.8023,1.6773;-1.1486,-.9646,2.5428;-.7701,1.6747,.5873;.217,1.6902,.4485; 1.5463260 1.3732822 1.1607500 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= 2.69D-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 -458.847821662118 -458.861983503852 -0.014161841734 -458.862077952578 -0.000094448726 -458.862133409384 -0.000055456806 -458.862147693563 -0.000014284179 -458.862147823416 -0.000000129853 -458.862147879780 -0.000000056364 -458.862147882311 -0.000000002531 -458.862147882357 -0.000000000046 -458.862147882 9 4.573275723743e+02 -1.675234879647e+03 4.642713679358e+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. PT483.200S Fri Sep 30 02:33:44 2022 -19.14474 -19.13057 -19.12851 -19.12472 -19.11765 -19.10343 -1.03721 -1.01901 -1.01558 -1.01302 -1.00261 -0.98606 -0.56115 -0.54525 -0.54045 -0.53625 -0.52925 -0.51104 -0.44163 -0.42504 -0.40083 -0.39667 -0.38896 -0.36408 -0.34324 -0.32943 -0.32263 -0.32018 -0.31557 -0.30190 -0.00397 0.03261 0.04013 0.04080 0.05957 0.09943 0.11439 0.11531 0.12392 0.13520 0.13701 0.14438 0.16061 0.16648 0.16850 0.18673 0.18876 0.20509 0.20644 0.21353 0.23056 0.23080 0.23641 0.24336 0.26016 0.26313 0.26801 0.27633 0.29155 0.29857 0.31483 0.34947 0.36756 0.39021 0.39630 0.41078 0.47008 0.47145 0.48201 0.49677 0.50306 0.52849 0.53065 0.53909 0.54704 0.55716 0.58298 0.58704 0.59503 0.62011 0.63312 0.63581 0.65627 0.68612 0.70080 0.72974 0.73278 0.74684 0.77278 0.78474 0.79314 0.80747 0.81926 0.83249 0.84084 0.84886 0.86324 0.87320 0.88504 0.89893 0.90994 0.92106 0.93994 0.94023 0.95608 0.96349 0.98246 0.98854 0.99937 1.02388 1.03493 1.04188 1.05364 1.07061 1.07793 1.08160 1.09368 1.10422 1.11089 1.12641 1.13122 1.14766 1.15141 1.16219 1.18039 1.19956 1.20960 1.24427 1.25740 1.27054 1.29202 1.29900 1.30946 1.32550 1.32747 1.33951 1.35215 1.36990 1.39140 1.41542 1.43885 1.48587 1.50127 1.51587 1.53060 1.54930 1.55426 1.56788 1.57073 1.59080 1.61675 1.63956 1.69328 1.71166 1.73504 1.77493 1.79971 1.82328 1.87090 1.95415 1.99499 2.04943 2.09162 2.10518 2.20930 2.23022 2.23937 2.28038 2.69056 2.69376 2.70304 2.71577 2.72307 2.73586 2.78276 2.80408 2.85742 2.89473 2.90060 2.93717 3.06338 3.09958 3.12411 3.12645 3.15211 3.18100 3.21613 3.23229 3.25145 3.28355 3.29181 3.31927 3.33512 3.35031 3.35974 3.36386 3.38348 3.40419 3.41393 3.42985 3.44833 3.46195 3.47532 3.49788 3.50143 3.50780 3.52924 3.54123 3.56457 3.61728 3.75993 3.77993 3.80467 3.81537 3.82933 3.93599 3.99567 4.00616 4.01287 4.03444 4.04363 4.11768 4.14075 4.15427 4.17767 4.19036 4.23054 4.27507 4.30117 4.31545 4.32840 4.34171 4.36427 4.37988 4.62595 4.62716 4.63725 4.64174 4.66711 4.71235 4.79922 4.82310 4.83402 4.85255 4.86042 4.89491 5.05382 5.06749 5.08223 5.09108 5.10881 5.12140 5.12795 5.14433 5.17092 5.18169 5.20927 5.23473 5.25148 5.26414 5.26702 5.28623 5.29636 5.30369 5.31085 5.35775 5.36832 5.37491 5.38871 5.41421 5.42931 5.45319 5.47921 5.49449 5.50326 5.51552 5.53815 5.56601 5.57744 5.58251 5.59022 5.59795 5.61843 5.63663 5.65395 5.67852 5.72654 5.74886 5.77052 5.78477 5.81069 5.82076 5.84199 5.90402 6.91195 6.93333 6.95973 6.96704 6.97217 7.00776 7.01282 7.02092 7.05637 7.06426 7.08223 7.13686 14.34978 14.35629 14.35885 14.36763 14.37920 14.38672 14.39106 14.40882 14.41329 14.42888 14.43398 14.43546 14.43906 14.44741 14.45677 14.47582 14.48223 14.48892 14.65096 14.65685 14.67120 14.67312 14.68579 14.69570 15.03315 15.05435 15.06465 15.07274 15.07640 15.10424 49.98071 49.98952 50.01104 50.03032 50.04404 50.06228 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 -0.686940 0.226024 0.458263 0.396260 0.378883 0.252260 -0.719081 0.472273 -0.684057 0.349838 0.235628 0.351267 -0.620652 0.231961 -0.625948 0.225054 -0.736189 0.495158 -0.00000 -0.0248 2.5985 0.1832 2.6050 -35.2597 -37.4913 -36.9332 -6.6696 -1.9025 -1.3597 1.3017 -0.9299 -0.3718 -6.6696 -1.9025 -1.3597 8.6135 27.1064 17.7779 3.3405 -1.8629 -29.0630 -7.5546 -0.7758 6.5183 -4.8505 -504.1930 -452.4435 -288.1791 -60.9769 20.7073 -41.6544 -2.2828 0.4259 -11.4131 -146.7989 -132.4783 -126.2113 -3.1072 -29.8397 1.6333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8621479 RMSD=5.525e-09 Dipole=0.4531573,-0.9142173,0.09626 Quadrupole=3.1277202,-1.6876875,-1.4400327,-1.0633038,-2.3716521,3.7747456 PG=C01 [X(H12O6)] 0 -0.461120479 -1.7744379627 1.5472932311 0 -1.0907589576 -2.4175238539 1.2076332863 0 -0.9765884963 -0.9382408146 1.6698375438 0 1.8088331602 0.6452997037 -0.0656383346 0 0.4489214623 -0.9764922753 -1.6562756752 0 2.2422867582 -1.8003209967 -0.0355133129 0 -1.6990176881 0.5936569797 1.6213054091 0 -1.525472609 1.0166095816 0.7380097719 0 -0.9899915967 1.5855660402 -0.7451267307 0 -0.0570319825 1.8260236507 -0.5884696509 0 -2.5674709469 0.8802249353 1.9140106657 0 -0.9292711809 0.847424049 -1.3795828595 0 -0.287275 -0.7138314106 -2.2401710351 0 0.0832111963 -0.6405724315 -3.1243583633 0 1.7664196334 1.6168610748 -0.1516275032 0 2.0647091924 1.9708258601 0.6912189363 0 1.5103496057 -1.183558785 -0.1306064235 0 0.8180378596 -1.4525221371 0.5343096364