Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF45 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2296;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187996/Gau-29304.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187996/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #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 basicity/ CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 5 6 6 7 7 9 9 12 13 15 17 17 2 3 19 9 7 15 13 15 13 17 8 11 10 12 15 14 16 18 19 1.0331 1.0152 1.0436 1.4853 1.5555 0.9642 0.9767 1.8009 1.6554 0.9947 0.9641 0.9641 0.9636 0.9828 1.746 0.9616 0.9643 0.9637 1.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 10 5 5 6 4 4 4 5 5 12 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 6 14 14 5 12 16 12 16 16 18 19 19 108.3631 109.3038 108.3771 107.5537 107.8191 104.4685 108.0945 107.6207 105.1713 102.8796 104.7397 108.0474 113.4515 112.5933 104.8878 106.5548 109.4982 109.8473 105.3286 106.9792 107.7051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 9 1 1 1 13 13 9 1 2 3 5 6 12 19 2 3 5 6 12 19 9 7 15 17 15 17 9 7 15 17 15 17 5 18 1 2 6 4 5 18 1 2 6 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4667 174.4242 175.889 174.9185 180.1817 180.6571 180.3767 182.0912 179.7305 180.2928 180.4878 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 2 2 19 19 3 3 19 19 2 2 3 3 2 2 2 10 10 10 6 6 6 14 14 14 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 4 12 16 4 12 16 18 19 18 19 1.1852 113.4334 119.7408 -128.0109 -138.5406 108.1671 103.5637 -9.7286 37.2234 150.1414 -80.8528 32.0652 -143.9732 -19.3588 98.3766 101.6999 -133.6857 -15.9504 162.7431 38.3346 -79.3633 -85.2559 150.3356 32.6377 -158.9198 -44.8904 90.8186 -155.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 296.5446305660 19 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= 210 RedAO= T EigKep= 3.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00120 0.00231 0.00341 0.00372 0.01150 0.01204 0.01457 0.01714 0.01894 0.02028 0.02259 0.02513 0.02767 0.02982 0.03338 0.03620 0.04156 0.04492 0.04924 0.05324 0.05909 0.06635 0.06890 0.07346 0.07827 0.08556 0.09006 0.09483 0.09883 0.10395 0.11509 0.11785 0.11809 0.13438 0.14074 0.15984 0.16136 0.37267 0.41361 0.44868 0.47534 0.50430 0.53548 0.54578 0.54610 0.54672 0.55030 0.55234 0.55649 0.62581 -4.66880314e-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 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.94053 1.91182 1.94733 2.88383 3.00232 1.82735 1.85251 3.42404 3.24930 1.87215 1.82697 1.82694 1.82539 1.86014 3.34118 1.82442 1.82744 1.82548 2.86473 1.89979 1.90233 1.90520 1.93143 1.94272 1.83478 1.93480 1.92501 1.84758 1.86899 1.83523 1.93662 1.96839 1.95491 1.83501 1.82914 1.94223 1.93701 1.84830 1.88714 1.92575 3.16699 3.12732 3.06033 3.06155 3.08070 3.12296 3.15913 3.15349 3.13448 3.12255 3.19514 3.18826 -0.06826 1.96891 2.00797 -2.23804 -2.29222 1.94372 1.91247 -0.13478 0.55025 2.57365 -1.52967 0.49373 -2.33065 -0.20580 1.88993 1.85242 -2.30591 -0.21018 2.60326 0.48246 -1.60230 -1.62101 2.54137 0.45661 -2.73486 -0.67439 1.56136 -2.66136 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00006 0.00008 -0.00000 0.00004 -0.00006 0.00030 -0.00004 0.00002 0.00002 -0.00000 0.00001 0.00028 0.00002 0.00000 0.00000 -0.00008 0.00003 0.00000 0.00015 -0.00005 -0.00005 -0.00007 0.00004 0.00001 0.00003 0.00001 -0.00006 0.00006 -0.00003 -0.00013 0.00005 -0.00036 0.00041 0.00008 0.00002 -0.00019 0.00003 0.00010 0.00004 0.00015 0.00006 0.00008 -0.00005 0.00012 -0.00004 0.00006 0.00002 0.00013 0.00008 0.00027 0.00011 0.00037 0.00021 0.00088 0.00078 0.00069 0.00058 -0.00013 -0.00019 -0.00027 -0.00033 -0.00026 -0.00062 -0.00029 -0.00041 -0.00076 -0.00043 0.00005 0.00044 0.00035 0.00010 0.00049 0.00040 -0.00019 -0.00025 -0.00017 -0.00022 -0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00010 0.00009 -0.00002 0.00015 -0.00004 -0.00005 0.00000 0.00016 0.00003 -0.00003 0.00004 -0.00001 -0.00007 0.00001 -0.00004 0.00001 -0.00011 0.00007 0.00006 0.00002 0.00016 -0.00001 -0.00001 0.00006 -0.00005 -0.00021 0.00008 -0.00019 0.00003 0.00005 0.00001 -0.00013 -0.00022 0.00006 -0.00012 -0.00019 0.00002 -0.00005 -0.00005 -0.00014 -0.00026 -0.00035 0.00047 0.00059 0.00032 0.00044 0.00001 -0.00001 0.00002 -0.00013 -0.00016 -0.00012 0.00013 0.00025 0.00021 0.00006 0.00018 0.00014 -0.00052 -0.00042 -0.00047 -0.00037 0.00003 -0.00003 0.00002 -0.00008 0.00010 -0.00001 0.00003 -0.00005 0.00036 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00024 0.00002 -0.00001 -0.00000 -0.00018 0.00012 -0.00002 0.00029 -0.00009 -0.00009 -0.00007 0.00021 0.00004 0.00000 0.00005 -0.00007 -0.00001 -0.00002 -0.00017 0.00006 -0.00047 0.00048 0.00014 0.00004 -0.00004 0.00002 0.00009 0.00011 0.00010 -0.00015 0.00016 -0.00024 0.00015 0.00001 0.00006 -0.00011 -0.00009 0.00014 0.00015 -0.00007 0.00039 0.00017 0.00083 0.00063 0.00043 0.00023 0.00033 0.00039 0.00005 0.00011 -0.00025 -0.00063 -0.00026 -0.00054 -0.00092 -0.00055 0.00018 0.00069 0.00056 0.00016 0.00067 0.00054 -0.00071 -0.00067 -0.00063 -0.00059 1.94056 1.91179 1.94736 2.88375 3.00242 1.82734 1.85253 3.42399 3.24966 1.87210 1.82699 1.82696 1.82539 1.86014 3.34142 1.82444 1.82743 1.82548 2.86455 1.89991 1.90231 1.90550 1.93134 1.94262 1.83471 1.93501 1.92504 1.84758 1.86905 1.83515 1.93661 1.96837 1.95474 1.83507 1.82867 1.94271 1.93715 1.84834 1.88710 1.92577 3.16708 3.12743 3.06042 3.06140 3.08086 3.12272 3.15927 3.15349 3.13455 3.12245 3.19505 3.18840 -0.06811 1.96884 2.00836 -2.23787 -2.29139 1.94435 1.91290 -0.13454 0.55058 2.57404 -1.52962 0.49384 -2.33090 -0.20644 1.88967 1.85189 -2.30683 -0.21073 2.60345 0.48315 -1.60174 -1.62085 2.54204 0.45715 -2.73557 -0.67506 1.56072 -2.66195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001440 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.334255e-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 2 3 4 5 5 6 6 7 7 9 9 12 13 15 17 17 2 3 19 9 7 15 13 15 13 17 8 11 10 12 15 14 16 18 19 1.0269 1.0117 1.0305 1.5261 1.5888 0.967 0.9803 1.8119 1.7195 0.9907 0.9668 0.9668 0.966 0.9843 1.7681 0.9654 0.967 0.966 1.5159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 10 5 5 6 4 4 4 5 5 12 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 6 14 14 5 12 16 12 16 16 18 19 19 108.8502 108.9956 109.1601 110.6628 111.3094 105.1251 110.8559 110.2948 105.8585 107.0855 105.1507 110.96 112.7802 112.0081 105.1382 104.8021 111.2818 110.9823 105.8999 108.1252 110.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 13 13 9 1 1 1 13 13 9 2 3 5 6 12 19 2 3 5 6 12 9 7 15 17 15 17 9 7 15 17 15 5 18 1 2 6 4 5 18 1 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1821 175.344 175.414 176.511 178.9326 181.0047 180.6814 179.5928 178.9091 183.068 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 2 2 19 19 3 3 19 19 2 2 3 3 2 2 2 10 10 10 6 6 6 14 14 14 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 4 12 16 4 12 16 18 19 18 -3.9111 112.8104 115.0482 -128.2303 -131.3344 111.367 109.5766 -7.7221 31.5268 147.4591 -87.6439 28.2885 -133.5367 -11.7917 108.2851 106.136 -132.119 -12.0422 149.156 27.6427 -91.8051 -92.877 145.6097 26.1619 -156.6957 -38.6396 89.4591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137712099 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0529,.8877,-1.3832;-.7345,.1371,-1.1852;.7331,.4827,-1.8821;-1.6014,-2.3217,2.0179;.0839,-.6876,2.2295;.859,1.087,1.4141;1.9469,-.1241,-2.6423;1.7702,-1.0632,-2.77;-1.7078,-.9525,-.9172;-2.5937,-.608,-1.0756;1.9506,.2436,-3.5335;-1.6766,-1.1492,.0452;.9304,-.2345,2.4085;.8567,.0719,3.3169;-1.5053,-1.3961,1.7651;-2.2118,-.9368,2.2338;.7763,1.842,.7719;1.6766,2.1543,.6285;.2971,1.2822,-.4826; 0.000000 1.033089 0.000000 1.015248 1.660979 0.000000 4.925956 4.129983 5.340763 0.000000 3.943589 3.607014 4.323937 2.356942 0.000000 2.948899 3.193486 3.353502 4.247013 2.101166 0.000000 2.570724 3.062914 1.555514 6.255991 5.246309 4.370955 0.000000 3.008810 3.197712 2.062452 5.989519 5.289588 4.791685 0.964099 0.000000 2.518370 1.485340 2.991414 3.240496 3.630770 4.022834 4.125447 3.942221 0.000000 2.964416 2.005964 3.592726 3.673010 4.254421 4.581859 4.827660 4.703336 0.963625 0.000000 3.008823 3.568701 2.065628 7.072139 6.129003 5.136351 0.964054 1.524245 4.653985 5.236170 0.000000 2.970812 2.013953 3.490565 2.296032 2.843193 3.647447 4.626415 4.451146 0.982826 1.546036 5.282405 0.000000 4.074642 3.978042 4.354552 3.304382 0.976697 1.655352 5.153275 5.311139 4.305350 4.969723 6.047862 3.635701 0.000000 4.856301 4.775529 5.216680 3.668642 1.535083 2.156639 6.061364 6.258868 5.055105 5.626922 6.939376 4.314263 0.961581 0.000000 4.151801 3.413160 4.673621 0.964207 1.800929 3.446648 5.741269 5.604185 2.726342 3.142561 6.535145 1.745997 2.774209 3.184711 0.000000 4.590427 3.876249 5.256200 1.528798 2.309193 3.767958 6.460053 6.396067 3.191107 3.347560 7.209779 2.263069 3.224501 3.406805 0.964252 0.000000 2.498473 3.003288 2.982130 4.954024 3.000536 0.994682 4.110093 4.687517 4.102818 4.557767 4.740294 3.936021 2.648429 3.101144 4.083904 4.334493 0.000000 2.939715 3.629349 3.160264 5.719249 3.629931 1.557177 3.995275 4.680847 4.847202 5.363784 4.587799 4.743122 3.071063 3.498049 4.901259 5.220302 0.963651 0.000000 1.043564 1.693837 1.669670 4.779554 3.358741 1.987827 3.060085 3.592058 3.033481 3.504456 3.622287 3.175764 3.325623 4.026709 3.933749 4.312418 1.454934 1.974395 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4132,.2128,-.8634;-.7969,1.0115,-.6409;-2.0766,.0993,-.1033;2.954,1.4997,1.0172;2.1043,-.6733,.6839;.6693,-1.8102,-.3473;-3.0963,-.0908,1.0558;-2.9269,.5986,1.7081;.0742,2.1681,-.3096;.206,2.6833,-1.1132;-3.9741,.1125,.7129;.9627,1.8156,-.0813;1.8254,-1.5996,.8186;2.5935,-2.1243,.5748;2.4812,1.0473,.309;3.0739,1.0889,-.4504;-.0405,-1.8672,-1.0417;-.5956,-2.6096,-.7783;-.84,-.6565,-.9324; 1.7366690 1.0788638 0.8150018 -19.16489 -19.15306 -19.15253 -19.14112 -19.13707 -19.13181 -1.07392 -1.04585 -1.04034 -1.03380 -1.02307 -1.01378 -0.57228 -0.57115 -0.55355 -0.55266 -0.55017 -0.54577 -0.53923 -0.44882 -0.43784 -0.42477 -0.40972 -0.40095 -0.38862 -0.35074 -0.34545 -0.34136 -0.33756 -0.33132 0.00404 0.03022 0.04636 0.06215 0.07942 0.09579 0.11004 0.11435 0.11859 0.13023 0.13325 0.14127 0.15091 0.15710 0.16477 0.17367 0.18522 0.18807 0.20241 0.20484 0.21448 0.22078 0.23524 0.24259 0.25158 0.26354 0.27319 0.27866 0.29103 0.29911 0.31234 0.32462 0.33809 0.34217 0.35446 0.39010 0.44047 0.47676 0.48450 0.49947 0.50207 0.50788 0.51516 0.53042 0.56444 0.58254 0.59499 0.63737 0.65460 0.66447 0.89340 0.90655 0.91498 0.93719 0.94370 0.96396 0.97530 0.98240 1.00195 1.01283 1.01503 1.03187 1.04763 1.05619 1.08295 1.10059 1.10169 1.12745 1.14371 1.18710 1.22179 1.24674 1.26577 1.28085 1.28197 1.29936 1.31430 1.32539 1.33985 1.37189 1.40888 1.41405 1.42435 1.44192 1.48709 1.49911 1.57837 1.58940 1.59813 1.62264 1.63228 1.64313 1.67856 1.68596 1.71581 1.75103 1.79951 1.86481 1.89477 1.96626 1.96782 1.99940 2.00302 2.02880 2.03955 2.08333 2.15558 2.23198 2.27165 2.28775 2.34418 2.38449 2.39689 2.55673 2.56053 2.56608 2.58619 2.61303 2.65993 2.67236 2.71371 2.72906 2.76288 2.78382 2.80161 2.83591 3.08458 3.08765 3.09595 3.11034 3.12580 3.12886 3.14847 3.16001 3.18558 3.21947 3.28037 3.28334 3.28962 3.29708 3.29970 3.31370 3.33122 3.49575 3.62677 3.65395 3.67320 3.71593 3.74244 3.84723 3.87236 3.87982 3.88426 3.91344 3.91990 3.93305 4.94251 4.96440 4.97279 4.98777 5.03401 5.12887 5.33749 5.35902 5.39419 5.41593 5.43579 5.58517 5.59376 5.64715 5.66331 5.67088 5.77786 5.83167 49.83650 49.86768 49.87615 49.89794 49.91003 49.93660 1-A. 2.2742 3.4433 0.1891 4.1309 8.4196 -24.3000 -39.0731 3.2257 -4.7218 0.0994 26.7374 -5.9822 -20.7553 3.2257 -4.7218 0.0994 3.6232 -8.8739 8.4699 19.3330 30.1248 21.5740 -1.1483 24.6818 -13.5011 -8.6099 -265.2708 -408.7122 -189.8143 -15.0888 -46.2396 22.8011 -29.1276 -21.5706 2.0530 -151.0868 -149.6318 -110.4282 42.3953 10.2528 8.1920 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; 0.000000 1.026884 0.000000 1.011694 1.658113 0.000000 5.007386 4.191328 5.409558 0.000000 4.060493 3.669791 4.511801 2.361134 0.000000 3.004047 3.212634 3.468452 4.369185 2.215393 0.000000 2.600352 3.097616 1.588759 6.335860 5.531548 4.562089 0.000000 3.082486 3.290789 2.131394 6.058688 5.568139 4.971729 0.966789 0.000000 2.552653 1.526055 3.023687 3.240858 3.626354 4.048915 4.187147 4.060878 0.000000 3.033748 2.076422 3.632205 3.716702 4.266554 4.657570 4.872344 4.798610 0.965956 0.000000 3.085385 3.642693 2.138962 7.163011 6.418821 5.346276 0.966774 1.535282 4.743381 5.305013 0.000000 3.046312 2.083224 3.573764 2.311396 2.836560 3.709439 4.745510 4.608897 0.984343 1.556167 5.419592 0.000000 4.177231 4.021074 4.552077 3.299401 0.980304 1.719455 5.474944 5.615424 4.297265 4.979686 6.374190 3.627308 0.000000 4.968371 4.825037 5.420197 3.709281 1.545248 2.253054 6.390999 6.568013 5.048247 5.637691 7.275028 4.309415 0.965444 0.000000 4.309873 3.534661 4.839075 0.966991 1.811921 3.622698 5.939648 5.799137 2.750401 3.192948 6.745513 1.768076 2.790109 3.216922 0.000000 4.849577 4.076279 5.505068 1.535787 2.343108 4.060919 6.725284 6.640910 3.244183 3.432346 7.491629 2.299073 3.278338 3.470405 0.967038 0.000000 2.545659 3.025001 3.055866 5.099645 3.115574 0.990701 4.226347 4.798794 4.150723 4.672813 4.890190 4.025745 2.708039 3.198169 4.294507 4.692805 0.000000 3.034740 3.685724 3.290072 5.829765 3.745449 1.561734 4.165898 4.820518 4.918400 5.500336 4.801987 4.842447 3.147200 3.606023 5.091447 5.553012 0.966002 0.000000 1.030484 1.674891 1.664259 4.899090 3.498081 2.052809 3.089271 3.641259 3.062090 3.590538 3.690736 3.259377 3.436713 4.161412 4.132954 4.640055 1.515950 2.061349 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4679,.1316,-.8558;-.8276,.9163,-.6865;-2.1537,.1031,-.1125;2.901,1.5992,1.1018;2.2394,-.616,.6221;.6762,-1.8946,-.2887;-3.2376,.0318,1.0469;-3.058,.6988,1.7233;.0873,2.109,-.4235;.194,2.6431,-1.2212;-4.1213,.2406,.715;.9907,1.8,-.1838;1.9946,-1.555,.7616;2.7772,-2.0602,.508;2.552,1.1436,.3235;3.2205,1.2696,-.3638;-.0925,-2.01,-.9029;-.5954,-2.7599,-.5594;-.9296,-.7471,-.8532; 1.7258588 1.0080562 0.7603747 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 4.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 8.94743388e-01 1.35471425e+00 7.44038746e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000151686 0.000470710 -0.000721987 0.001874349 0.001546403 -0.000397225 -0.001801668 0.001314436 0.000939380 0.000238388 -0.002997456 0.000474467 -0.003285973 -0.002158922 -0.000868801 0.000130680 -0.000228910 0.000377350 0.001109331 0.000227795 0.000804102 0.000193659 -0.003536603 0.000298727 -0.000400333 -0.001842280 -0.001078775 -0.002885592 0.000389916 -0.001187791 0.000858954 0.001786445 -0.002966572 0.000451076 -0.000499529 0.002412747 0.002632874 -0.000711410 -0.001525403 0.000429150 0.001218840 0.004280781 0.001636069 0.000379260 -0.001248484 -0.002099833 0.001905524 0.001415867 -0.000929399 0.001792163 0.001500646 0.002621702 0.001852651 -0.000256853 -0.000925118 -0.000909033 -0.002252177 0.004280781 0.001644710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317769357235 -459.317769804119 -0.000000446884 -459.317769806064 -0.000000001945 -459.317769808643 -0.000000002579 -459.317769808807 -0.000000000165 -459.317769808809 -0.000000000002 -459.317769809 6 4.576767726769e+02 -1.658223906253e+03 4.498735561926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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) PT4450.900S Tue Jul 18 19:14:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.763062 0.533625 0.522836 0.331637 0.431933 0.460206 -0.635829 0.335090 -0.754907 0.335877 0.338302 0.463628 -0.741545 0.328621 -0.630217 0.320790 -0.749161 0.330473 0.541703 1.00000 -19.17611 -19.15224 -19.15159 -19.14035 -19.13717 -19.13008 -1.08081 -1.04252 -1.03753 -1.02929 -1.02188 -1.01161 -0.57928 -0.57698 -0.55188 -0.55149 -0.54835 -0.54420 -0.53707 -0.44694 -0.43532 -0.42239 -0.40873 -0.39962 -0.38952 -0.35008 -0.34485 -0.34112 -0.33811 -0.32959 0.00371 0.02920 0.04502 0.06074 0.07957 0.09565 0.10991 0.11380 0.11845 0.12587 0.13075 0.14141 0.14983 0.15708 0.16348 0.17463 0.18056 0.18601 0.20166 0.20528 0.21295 0.22211 0.22796 0.23448 0.24631 0.25869 0.26719 0.27092 0.28828 0.29439 0.30386 0.31276 0.33026 0.34015 0.34911 0.37878 0.43981 0.47801 0.48557 0.49415 0.50192 0.50767 0.51035 0.53640 0.55661 0.57449 0.59210 0.63796 0.64556 0.65715 0.88672 0.91099 0.92734 0.93816 0.94791 0.95847 0.97182 0.99018 1.00420 1.00931 1.01267 1.02405 1.04405 1.05213 1.07449 1.09335 1.10223 1.12190 1.15561 1.19789 1.21764 1.25707 1.26849 1.27332 1.27988 1.30007 1.30242 1.31479 1.32515 1.35631 1.39259 1.40267 1.41322 1.42891 1.46075 1.48299 1.57158 1.57856 1.58213 1.60548 1.61578 1.62942 1.67052 1.67634 1.69807 1.75117 1.79577 1.86888 1.89381 1.96361 1.96608 2.00397 2.00934 2.03190 2.05745 2.08064 2.12338 2.22691 2.25117 2.25970 2.32622 2.35733 2.37387 2.53125 2.55394 2.55917 2.56232 2.58135 2.61783 2.63114 2.69123 2.71466 2.73673 2.77543 2.78337 2.81095 3.08810 3.09073 3.09312 3.11048 3.12217 3.12553 3.14320 3.15428 3.17147 3.21204 3.27056 3.27694 3.28466 3.28665 3.29026 3.30482 3.32468 3.51506 3.64786 3.66267 3.67369 3.70378 3.72939 3.83005 3.85552 3.86828 3.87387 3.89954 3.90781 3.91748 4.94197 4.95683 4.96624 4.98230 5.03392 5.10047 5.33880 5.34778 5.38050 5.40525 5.42223 5.58240 5.58618 5.64081 5.64981 5.66584 5.74009 5.77136 49.82879 49.86472 49.86942 49.89100 49.90054 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.729070 0.533272 0.524526 0.328219 0.428645 0.449190 -0.644271 0.336096 -0.760425 0.338028 0.339523 0.459097 -0.743755 0.326518 -0.631860 0.324398 -0.748482 0.331534 0.538816 1.00000 7.13103800e-01 1.53560693e+00 1.79283620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8125 3.9031 0.4557 4.3275 10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661 27.3118 -6.1105 -21.2014 3.4356 -5.2058 -0.3661 0.1247 -7.9718 8.1967 19.1232 37.1118 22.0854 -1.8111 27.0458 -9.5225 -6.9617 -273.2379 -411.7595 -172.8995 -26.4619 -56.7331 31.3252 -34.0314 -22.9443 1.8170 -152.9206 -159.9990 -108.1598 48.3565 5.7323 7.2528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3177698 3.33E-9 1.14E-5 -1.5318567,-11.217224,12.7490807,7.8169354,-12.1927876,-2.6767261 C01 [X(H13O6)] -1.22439 -1.1826611 -0.0304951 0.000029700 -0.000030413 -0.000015205 0.000000994 -0.000000946 0.000007247 -0.000022422 0.000005991 -0.000000289 0.000000106 0.000009840 0.000001618 0.000012345 0.000011008 0.000000454 0.000009627 0.000024705 -0.000000476 0.000009036 -0.000008180 -0.000003134 -0.000003193 -0.000007683 0.000005561 0.000001423 0.000016843 0.000001389 -0.000003045 -0.000018647 0.000009823 -0.000004672 -0.000004030 -0.000001825 0.000006491 -0.000003482 -0.000004395 -0.000012191 -0.000008221 -0.000002583 0.000001505 0.000012652 -0.000005668 -0.000012241 0.000008041 0.000019291 0.000006881 -0.000005104 -0.000000857 -0.000009555 -0.000025655 -0.000012490 -0.000008719 0.000003596 -0.000006845 -0.000002070 0.000019685 0.000008385 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF45 water EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; Optimization basicity/ CONF45 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF45/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 5 6 6 7 7 9 9 12 13 15 17 17 2 3 19 9 7 15 13 15 13 17 8 11 10 12 15 14 16 18 19 1.0269 1.0117 1.0305 1.5261 1.5888 0.967 0.9803 1.8119 1.7195 0.9907 0.9668 0.9668 0.966 0.9843 1.7681 0.9654 0.967 0.966 1.5159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 2 2 10 5 5 6 4 4 4 5 5 12 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 6 14 14 5 12 16 12 16 16 18 19 19 108.8502 108.9956 109.1601 110.6628 111.3094 105.1251 110.8559 110.2948 105.8585 107.0855 105.1507 110.96 112.7802 112.0081 105.1382 104.8021 111.2818 110.9823 105.8999 108.1252 110.3372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 13 13 9 1 1 1 13 13 9 1 2 3 5 6 12 19 2 3 5 6 12 19 9 7 15 17 15 17 9 7 15 17 15 17 5 18 1 2 6 4 5 18 1 2 6 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.4552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1821 175.344 175.414 176.511 178.9326 181.0047 180.6814 179.5928 178.9091 183.068 182.674 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 2 2 19 19 3 3 19 19 2 2 3 3 2 2 2 10 10 10 6 6 6 14 14 14 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 4 12 16 4 12 16 18 19 18 19 -3.9111 112.8104 115.0482 -128.2303 -131.3344 111.367 109.5766 -7.7221 31.5268 147.4591 -87.6439 28.2885 -133.5367 -11.7917 108.2851 106.136 -132.119 -12.0422 149.156 27.6427 -91.8051 -92.877 145.6097 26.1619 -156.6957 -38.6396 89.4591 -152.4848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00060 0.00150 0.00178 0.00210 0.00440 0.00475 0.00584 0.00634 0.00777 0.00898 0.00970 0.01010 0.01161 0.01238 0.01372 0.01487 0.01511 0.01720 0.01810 0.01844 0.01980 0.02006 0.02262 0.02619 0.02693 0.02844 0.03205 0.03571 0.03610 0.03704 0.05196 0.06263 0.06633 0.06903 0.07124 0.07744 0.08624 0.33789 0.34728 0.39079 0.43117 0.45453 0.46645 0.52048 0.52139 0.52316 0.52369 0.52420 0.52424 0.52580 Angle between quadratic step and forces= 72.53 degrees. 1 2 3 0.00153970 0.00000178 0.00000000 0.00000138 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.94053 1.91182 1.94733 2.88383 3.00232 1.82735 1.85251 3.42404 3.24930 1.87215 1.82697 1.82694 1.82539 1.86014 3.34118 1.82442 1.82744 1.82548 2.86473 1.89979 1.90233 1.90520 1.93143 1.94272 1.83478 1.93480 1.92501 1.84758 1.86899 1.83523 1.93662 1.96839 1.95491 1.83501 1.82914 1.94223 1.93701 1.84830 1.88714 1.92575 3.16699 3.12732 3.06033 3.06155 3.08070 3.12296 3.15913 3.15349 3.13448 3.12255 3.19514 3.18826 -0.06826 1.96891 2.00797 -2.23804 -2.29222 1.94372 1.91247 -0.13478 0.55025 2.57365 -1.52967 0.49373 -2.33065 -0.20580 1.88993 1.85242 -2.30591 -0.21018 2.60326 0.48246 -1.60230 -1.62101 2.54137 0.45661 -2.73486 -0.67439 1.56136 -2.66136 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00012 0.00017 -0.00008 0.00041 -0.00001 -0.00003 -0.00001 0.00021 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00009 -0.00000 -0.00003 -0.00001 -0.00083 0.00012 -0.00016 0.00032 -0.00033 -0.00040 -0.00000 0.00124 0.00072 0.00001 0.00025 -0.00002 -0.00072 0.00019 -0.00067 0.00001 -0.00164 0.00132 0.00088 0.00008 0.00024 0.00016 -0.00017 0.00019 0.00029 -0.00063 0.00040 -0.00063 0.00022 0.00008 -0.00020 -0.00033 0.00010 0.00017 0.00021 -0.00030 0.00033 -0.00018 0.00310 0.00184 0.00283 0.00157 0.00041 0.00074 0.00028 0.00061 -0.00107 -0.00222 -0.00113 -0.00315 -0.00430 -0.00321 0.00037 0.00218 0.00140 -0.00024 0.00156 0.00078 -0.00243 -0.00205 -0.00213 -0.00175 -0.00005 -0.00012 0.00017 -0.00008 0.00041 -0.00001 -0.00003 -0.00001 0.00021 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00009 -0.00000 -0.00003 -0.00001 -0.00083 0.00012 -0.00016 0.00032 -0.00033 -0.00040 -0.00000 0.00124 0.00071 0.00001 0.00025 -0.00002 -0.00072 0.00019 -0.00067 0.00001 -0.00164 0.00132 0.00088 0.00008 0.00024 0.00016 -0.00017 0.00019 0.00029 -0.00063 0.00040 -0.00063 0.00022 0.00008 -0.00020 -0.00033 0.00010 0.00017 0.00021 -0.00030 0.00033 -0.00018 0.00310 0.00184 0.00283 0.00157 0.00041 0.00074 0.00028 0.00061 -0.00107 -0.00222 -0.00113 -0.00315 -0.00430 -0.00321 0.00037 0.00218 0.00140 -0.00024 0.00156 0.00078 -0.00243 -0.00205 -0.00213 -0.00175 1.94048 1.91170 1.94751 2.88375 3.00273 1.82733 1.85248 3.42403 3.24951 1.87212 1.82697 1.82694 1.82537 1.86011 3.34127 1.82442 1.82741 1.82547 2.86390 1.89992 1.90217 1.90552 1.93110 1.94231 1.83478 1.93604 1.92572 1.84759 1.86924 1.83521 1.93589 1.96857 1.95424 1.83502 1.82750 1.94355 1.93788 1.84839 1.88738 1.92591 3.16682 3.12750 3.06062 3.06092 3.08109 3.12233 3.15934 3.15357 3.13429 3.12222 3.19524 3.18843 -0.06805 1.96861 2.00830 -2.23822 -2.28912 1.94556 1.91530 -0.13320 0.55065 2.57439 -1.52939 0.49434 -2.33172 -0.20802 1.88880 1.84927 -2.31021 -0.21339 2.60364 0.48463 -1.60090 -1.62125 2.54293 0.45739 -2.73729 -0.67644 1.55923 -2.66311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.005893 0.001540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.290249e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3594012498 19 19 19 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) -0.0132582085 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026884 0.000000 1.011694 1.658113 0.000000 5.007386 4.191328 5.409558 0.000000 4.060493 3.669791 4.511801 2.361134 0.000000 3.004047 3.212634 3.468452 4.369185 2.215393 0.000000 2.600352 3.097616 1.588759 6.335860 5.531548 4.562089 0.000000 3.082486 3.290789 2.131394 6.058688 5.568139 4.971729 0.966789 0.000000 2.552653 1.526055 3.023687 3.240858 3.626354 4.048915 4.187147 4.060878 0.000000 3.033748 2.076422 3.632205 3.716702 4.266554 4.657570 4.872344 4.798610 0.965956 0.000000 3.085385 3.642693 2.138962 7.163011 6.418821 5.346276 0.966774 1.535282 4.743381 5.305013 0.000000 3.046312 2.083224 3.573764 2.311396 2.836560 3.709439 4.745510 4.608897 0.984343 1.556167 5.419592 0.000000 4.177231 4.021074 4.552077 3.299401 0.980304 1.719455 5.474944 5.615424 4.297265 4.979686 6.374190 3.627308 0.000000 4.968371 4.825037 5.420197 3.709281 1.545248 2.253054 6.390999 6.568013 5.048247 5.637691 7.275028 4.309415 0.965444 0.000000 4.309873 3.534661 4.839075 0.966991 1.811921 3.622698 5.939648 5.799137 2.750401 3.192948 6.745513 1.768076 2.790109 3.216922 0.000000 4.849577 4.076279 5.505068 1.535787 2.343108 4.060919 6.725284 6.640910 3.244183 3.432346 7.491629 2.299073 3.278338 3.470405 0.967038 0.000000 2.545659 3.025001 3.055866 5.099645 3.115574 0.990701 4.226347 4.798794 4.150723 4.672813 4.890190 4.025745 2.708039 3.198169 4.294507 4.692805 0.000000 3.034740 3.685724 3.290072 5.829765 3.745449 1.561734 4.165898 4.820518 4.918400 5.500336 4.801987 4.842447 3.147200 3.606023 5.091447 5.553012 0.966002 0.000000 1.030484 1.674891 1.664259 4.899090 3.498081 2.052809 3.089271 3.641259 3.062090 3.590538 3.690736 3.259377 3.436713 4.161412 4.132954 4.640055 1.515950 2.061349 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4679,.1316,-.8558;-.8276,.9163,-.6865;-2.1537,.1031,-.1125;2.901,1.5992,1.1018;2.2394,-.616,.6221;.6762,-1.8946,-.2887;-3.2376,.0318,1.0469;-3.058,.6988,1.7233;.0873,2.109,-.4235;.194,2.6431,-1.2212;-4.1213,.2406,.715;.9907,1.8,-.1838;1.9946,-1.555,.7616;2.7772,-2.0602,.508;2.552,1.1436,.3235;3.2205,1.2696,-.3638;-.0925,-2.01,-.9029;-.5954,-2.7599,-.5594;-.9296,-.7471,-.8532; 1.7258588 1.0080562 0.7603747 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= 210 RedAO= T EigKep= 4.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769808803 -459.317769809 1 4.576767720013e+02 -1.658223892366e+03 4.498735429819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805415. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.31D+01 1.21D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 8.18D-01 1.40D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.67D-03 1.24D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.97D-05 4.81D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.40D-08 1.88D-05. 30 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.22D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.30D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 318 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.464 0.415 62.571 0.398 0.350 56.510 59.411 0.568 58.221 0.420 0.336 53.608 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1420S Tue Jul 18 19:17:12 2023 -19.17611 -19.15224 -19.15159 -19.14035 -19.13717 -19.13008 -1.08081 -1.04252 -1.03753 -1.02929 -1.02188 -1.01161 -0.57928 -0.57698 -0.55188 -0.55149 -0.54835 -0.54420 -0.53707 -0.44694 -0.43532 -0.42239 -0.40873 -0.39962 -0.38952 -0.35008 -0.34485 -0.34112 -0.33811 -0.32959 0.00371 0.02920 0.04502 0.06074 0.07957 0.09565 0.10991 0.11380 0.11845 0.12587 0.13075 0.14141 0.14983 0.15708 0.16348 0.17463 0.18056 0.18601 0.20166 0.20528 0.21295 0.22211 0.22796 0.23448 0.24631 0.25869 0.26719 0.27092 0.28828 0.29439 0.30386 0.31276 0.33026 0.34015 0.34911 0.37878 0.43981 0.47801 0.48557 0.49415 0.50192 0.50767 0.51035 0.53640 0.55661 0.57449 0.59210 0.63796 0.64556 0.65715 0.88672 0.91099 0.92734 0.93816 0.94791 0.95847 0.97182 0.99018 1.00420 1.00931 1.01267 1.02405 1.04405 1.05213 1.07449 1.09335 1.10223 1.12190 1.15561 1.19789 1.21764 1.25707 1.26849 1.27332 1.27988 1.30007 1.30242 1.31479 1.32515 1.35631 1.39259 1.40267 1.41322 1.42891 1.46075 1.48299 1.57158 1.57856 1.58213 1.60548 1.61578 1.62942 1.67052 1.67634 1.69807 1.75117 1.79577 1.86888 1.89381 1.96361 1.96608 2.00397 2.00934 2.03190 2.05745 2.08064 2.12338 2.22691 2.25117 2.25970 2.32622 2.35733 2.37387 2.53125 2.55394 2.55917 2.56232 2.58135 2.61783 2.63114 2.69123 2.71466 2.73673 2.77543 2.78337 2.81095 3.08810 3.09073 3.09312 3.11048 3.12217 3.12553 3.14320 3.15428 3.17147 3.21204 3.27056 3.27694 3.28466 3.28665 3.29026 3.30482 3.32468 3.51506 3.64786 3.66267 3.67369 3.70378 3.72939 3.83005 3.85552 3.86828 3.87387 3.89954 3.90781 3.91748 4.94197 4.95683 4.96624 4.98230 5.03392 5.10047 5.33880 5.34778 5.38050 5.40525 5.42223 5.58240 5.58618 5.64081 5.64981 5.66584 5.74009 5.77136 49.82879 49.86472 49.86942 49.89100 49.90054 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.729070 0.533272 0.524526 0.328219 0.428645 0.449190 -0.644271 0.336096 -0.760425 0.338028 0.339523 0.459097 -0.743755 0.326518 -0.631860 0.324398 -0.748482 0.331534 0.538816 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.867543 0.031349 0.036700 0.011408 0.020757 0.032242 1.00000 7.13103737e-01 1.53560693e+00 1.79283571e-01 6.34636889e+01 4.14928532e-01 6.25711623e+01 3.98317165e-01 3.49963448e-01 5.65098903e+01 -5.2946 -0.0012 -0.0004 0.0003 7.4549 9.9403 25.1828 40.9975 62.5309 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 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5591 39.9252 62.3654 72.5652 76.2784 108.6961 179.0736 192.5821 208.1928 235.4039 249.6650 263.9190 272.3997 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF45 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3594012498 19 19 19 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) -0.0132582085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026884 0.000000 1.011694 1.658113 0.000000 5.007386 4.191328 5.409558 0.000000 4.060493 3.669791 4.511801 2.361134 0.000000 3.004047 3.212634 3.468452 4.369185 2.215393 0.000000 2.600352 3.097616 1.588759 6.335860 5.531548 4.562089 0.000000 3.082486 3.290789 2.131394 6.058688 5.568139 4.971729 0.966789 0.000000 2.552653 1.526055 3.023687 3.240858 3.626354 4.048915 4.187147 4.060878 0.000000 3.033748 2.076422 3.632205 3.716702 4.266554 4.657570 4.872344 4.798610 0.965956 0.000000 3.085385 3.642693 2.138962 7.163011 6.418821 5.346276 0.966774 1.535282 4.743381 5.305013 0.000000 3.046312 2.083224 3.573764 2.311396 2.836560 3.709439 4.745510 4.608897 0.984343 1.556167 5.419592 0.000000 4.177231 4.021074 4.552077 3.299401 0.980304 1.719455 5.474944 5.615424 4.297265 4.979686 6.374190 3.627308 0.000000 4.968371 4.825037 5.420197 3.709281 1.545248 2.253054 6.390999 6.568013 5.048247 5.637691 7.275028 4.309415 0.965444 0.000000 4.309873 3.534661 4.839075 0.966991 1.811921 3.622698 5.939648 5.799137 2.750401 3.192948 6.745513 1.768076 2.790109 3.216922 0.000000 4.849577 4.076279 5.505068 1.535787 2.343108 4.060919 6.725284 6.640910 3.244183 3.432346 7.491629 2.299073 3.278338 3.470405 0.967038 0.000000 2.545659 3.025001 3.055866 5.099645 3.115574 0.990701 4.226347 4.798794 4.150723 4.672813 4.890190 4.025745 2.708039 3.198169 4.294507 4.692805 0.000000 3.034740 3.685724 3.290072 5.829765 3.745449 1.561734 4.165898 4.820518 4.918400 5.500336 4.801987 4.842447 3.147200 3.606023 5.091447 5.553012 0.966002 0.000000 1.030484 1.674891 1.664259 4.899090 3.498081 2.052809 3.089271 3.641259 3.062090 3.590538 3.690736 3.259377 3.436713 4.161412 4.132954 4.640055 1.515950 2.061349 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4679,.1316,-.8558;-.8276,.9163,-.6865;-2.1537,.1031,-.1125;2.901,1.5992,1.1018;2.2394,-.616,.6221;.6762,-1.8946,-.2887;-3.2376,.0318,1.0469;-3.058,.6988,1.7233;.0873,2.109,-.4235;.194,2.6431,-1.2212;-4.1213,.2406,.715;.9907,1.8,-.1838;1.9946,-1.555,.7616;2.7772,-2.0602,.508;2.552,1.1436,.3235;3.2205,1.2696,-.3638;-.0925,-2.01,-.9029;-.5954,-2.7599,-.5594;-.9296,-.7471,-.8532; 1.7258588 1.0080562 0.7603747 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= 210 RedAO= T EigKep= 4.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769808814 -459.317769809 1 4.576767728437e+02 -1.658223892593e+03 4.498735423659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT46S Tue Jul 18 19:17:19 2023 -19.17611 -19.15224 -19.15159 -19.14035 -19.13717 -19.13008 -1.08081 -1.04252 -1.03753 -1.02929 -1.02188 -1.01161 -0.57928 -0.57698 -0.55188 -0.55149 -0.54835 -0.54420 -0.53707 -0.44694 -0.43532 -0.42239 -0.40873 -0.39962 -0.38952 -0.35008 -0.34485 -0.34112 -0.33811 -0.32959 0.00371 0.02920 0.04502 0.06074 0.07957 0.09565 0.10991 0.11380 0.11845 0.12587 0.13075 0.14141 0.14983 0.15708 0.16348 0.17463 0.18056 0.18601 0.20166 0.20528 0.21295 0.22211 0.22796 0.23448 0.24631 0.25869 0.26719 0.27092 0.28828 0.29439 0.30386 0.31276 0.33026 0.34015 0.34911 0.37878 0.43981 0.47801 0.48557 0.49415 0.50192 0.50767 0.51035 0.53640 0.55661 0.57449 0.59210 0.63796 0.64556 0.65715 0.88672 0.91099 0.92734 0.93816 0.94791 0.95847 0.97182 0.99018 1.00420 1.00931 1.01267 1.02405 1.04405 1.05213 1.07449 1.09335 1.10223 1.12190 1.15561 1.19789 1.21764 1.25707 1.26849 1.27332 1.27988 1.30007 1.30242 1.31479 1.32515 1.35631 1.39259 1.40267 1.41322 1.42891 1.46075 1.48299 1.57158 1.57856 1.58213 1.60548 1.61578 1.62942 1.67052 1.67634 1.69807 1.75117 1.79577 1.86888 1.89381 1.96361 1.96608 2.00397 2.00934 2.03190 2.05745 2.08064 2.12338 2.22691 2.25117 2.25970 2.32622 2.35733 2.37387 2.53125 2.55394 2.55917 2.56232 2.58135 2.61783 2.63114 2.69123 2.71466 2.73673 2.77543 2.78337 2.81095 3.08810 3.09073 3.09312 3.11048 3.12217 3.12553 3.14320 3.15428 3.17147 3.21204 3.27056 3.27694 3.28466 3.28665 3.29026 3.30482 3.32468 3.51506 3.64786 3.66267 3.67369 3.70378 3.72939 3.83005 3.85552 3.86828 3.87387 3.89954 3.90781 3.91748 4.94197 4.95683 4.96624 4.98230 5.03392 5.10047 5.33880 5.34778 5.38050 5.40525 5.42223 5.58240 5.58618 5.64081 5.64981 5.66584 5.74009 5.77136 49.82879 49.86472 49.86942 49.89100 49.90054 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.729070 0.533272 0.524526 0.328219 0.428645 0.449190 -0.644271 0.336096 -0.760425 0.338028 0.339523 0.459097 -0.743755 0.326518 -0.631860 0.324398 -0.748482 0.331534 0.538816 1.00000 1.8125 3.9031 0.4557 4.3275 10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661 27.3118 -6.1105 -21.2014 3.4356 -5.2058 -0.3661 0.1247 -7.9718 8.1967 19.1232 37.1118 22.0854 -1.8111 27.0458 -9.5225 -6.9617 -273.2379 -411.7595 -172.8995 -26.4619 -56.7331 31.3252 -34.0314 -22.9443 1.8170 -152.9206 -159.9990 -108.1598 48.3565 5.7323 7.2528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF45 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177698 RMSD=5.658e-10 Dipole=-1.22439,-1.1826611,-0.0304951 Quadrupole=-1.5318564,-11.2172241,12.7490805,7.8169355,-12.1927878,-2.6767261 PG=C01 [X(H13O6)] 0 -0.0032034087 0.9169238336 -1.411283867 0 -0.6888727266 0.1899923318 -1.1748099208 0 0.7387486964 0.5007183603 -1.9588275013 0 -1.5163959205 -2.4406754808 1.98145761 0 -0.0285025526 -0.6423058027 2.3378185458 0 0.9023549257 1.1578456319 1.442874406 0 1.9201304764 -0.129885903 -2.8137128964 0 1.8055581729 -1.08589922 -2.9008476092 0 -1.7047206508 -0.9064380372 -0.8670173306 0 -2.6022222948 -0.6090936882 -1.0648780917 0 1.9175625727 0.2080777104 -3.7194861091 0 -1.6974069246 -1.1185898295 0.0941640317 0 0.7981724532 -0.1578534106 2.5449660529 0 0.6854089947 0.1580603544 3.4502644783 0 -1.5435614737 -1.4882807428 1.8162999563 0 -2.3116242515 -1.1683173038 2.3091136875 0 0.9051862497 1.8789247151 0.7635177014 0 1.8272812176 2.1514913233 0.6707386218 0 0.393096531 1.3001553132 -0.5406654252 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF45 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 291.3594012498 19 19 19 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) -0.0132582085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026884 0.000000 1.011694 1.658113 0.000000 5.007386 4.191328 5.409558 0.000000 4.060493 3.669791 4.511801 2.361134 0.000000 3.004047 3.212634 3.468452 4.369185 2.215393 0.000000 2.600352 3.097616 1.588759 6.335860 5.531548 4.562089 0.000000 3.082486 3.290789 2.131394 6.058688 5.568139 4.971729 0.966789 0.000000 2.552653 1.526055 3.023687 3.240858 3.626354 4.048915 4.187147 4.060878 0.000000 3.033748 2.076422 3.632205 3.716702 4.266554 4.657570 4.872344 4.798610 0.965956 0.000000 3.085385 3.642693 2.138962 7.163011 6.418821 5.346276 0.966774 1.535282 4.743381 5.305013 0.000000 3.046312 2.083224 3.573764 2.311396 2.836560 3.709439 4.745510 4.608897 0.984343 1.556167 5.419592 0.000000 4.177231 4.021074 4.552077 3.299401 0.980304 1.719455 5.474944 5.615424 4.297265 4.979686 6.374190 3.627308 0.000000 4.968371 4.825037 5.420197 3.709281 1.545248 2.253054 6.390999 6.568013 5.048247 5.637691 7.275028 4.309415 0.965444 0.000000 4.309873 3.534661 4.839075 0.966991 1.811921 3.622698 5.939648 5.799137 2.750401 3.192948 6.745513 1.768076 2.790109 3.216922 0.000000 4.849577 4.076279 5.505068 1.535787 2.343108 4.060919 6.725284 6.640910 3.244183 3.432346 7.491629 2.299073 3.278338 3.470405 0.967038 0.000000 2.545659 3.025001 3.055866 5.099645 3.115574 0.990701 4.226347 4.798794 4.150723 4.672813 4.890190 4.025745 2.708039 3.198169 4.294507 4.692805 0.000000 3.034740 3.685724 3.290072 5.829765 3.745449 1.561734 4.165898 4.820518 4.918400 5.500336 4.801987 4.842447 3.147200 3.606023 5.091447 5.553012 0.966002 0.000000 1.030484 1.674891 1.664259 4.899090 3.498081 2.052809 3.089271 3.641259 3.062090 3.590538 3.690736 3.259377 3.436713 4.161412 4.132954 4.640055 1.515950 2.061349 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4679,.1316,-.8558;-.8276,.9163,-.6865;-2.1537,.1031,-.1125;2.901,1.5992,1.1018;2.2394,-.616,.6221;.6762,-1.8946,-.2887;-3.2376,.0318,1.0469;-3.058,.6988,1.7233;.0873,2.109,-.4235;.194,2.6431,-1.2212;-4.1213,.2406,.715;.9907,1.8,-.1838;1.9946,-1.555,.7616;2.7772,-2.0602,.508;2.552,1.1436,.3235;3.2205,1.2696,-.3638;-.0925,-2.01,-.9029;-.5954,-2.7599,-.5594;-.9296,-.7471,-.8532; 1.7258588 1.0080562 0.7603747 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= 210 RedAO= T EigKep= 4.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317769808814 -459.317769809 1 4.576767728437e+02 -1.658223892593e+03 4.498735423659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT262.900S Tue Jul 18 19:17:56 2023 -19.17611 -19.15224 -19.15159 -19.14035 -19.13717 -19.13008 -1.08081 -1.04252 -1.03753 -1.02929 -1.02188 -1.01161 -0.57928 -0.57698 -0.55188 -0.55149 -0.54835 -0.54420 -0.53707 -0.44694 -0.43532 -0.42239 -0.40873 -0.39962 -0.38952 -0.35008 -0.34485 -0.34112 -0.33811 -0.32959 0.00371 0.02920 0.04502 0.06074 0.07957 0.09565 0.10991 0.11380 0.11845 0.12587 0.13075 0.14141 0.14983 0.15708 0.16348 0.17463 0.18056 0.18601 0.20166 0.20528 0.21295 0.22211 0.22796 0.23448 0.24631 0.25869 0.26719 0.27092 0.28828 0.29439 0.30386 0.31276 0.33026 0.34015 0.34911 0.37878 0.43981 0.47801 0.48557 0.49415 0.50192 0.50767 0.51035 0.53640 0.55661 0.57449 0.59210 0.63796 0.64556 0.65715 0.88672 0.91099 0.92734 0.93816 0.94791 0.95847 0.97182 0.99018 1.00420 1.00931 1.01267 1.02405 1.04405 1.05213 1.07449 1.09335 1.10223 1.12190 1.15561 1.19789 1.21764 1.25707 1.26849 1.27332 1.27988 1.30007 1.30242 1.31479 1.32515 1.35631 1.39259 1.40267 1.41322 1.42891 1.46075 1.48299 1.57158 1.57856 1.58213 1.60548 1.61578 1.62942 1.67052 1.67634 1.69807 1.75117 1.79577 1.86888 1.89381 1.96361 1.96608 2.00397 2.00934 2.03190 2.05745 2.08064 2.12338 2.22691 2.25117 2.25970 2.32622 2.35733 2.37387 2.53125 2.55394 2.55917 2.56232 2.58135 2.61783 2.63114 2.69123 2.71466 2.73673 2.77543 2.78337 2.81095 3.08810 3.09073 3.09312 3.11048 3.12217 3.12553 3.14320 3.15428 3.17147 3.21204 3.27056 3.27694 3.28466 3.28665 3.29026 3.30482 3.32468 3.51506 3.64786 3.66267 3.67369 3.70378 3.72939 3.83005 3.85552 3.86828 3.87387 3.89954 3.90781 3.91748 4.94197 4.95683 4.96624 4.98230 5.03392 5.10047 5.33880 5.34778 5.38050 5.40525 5.42223 5.58240 5.58618 5.64081 5.64981 5.66584 5.74009 5.77136 49.82879 49.86472 49.86942 49.89100 49.90054 49.92180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.729070 0.533272 0.524526 0.328219 0.428645 0.449190 -0.644271 0.336096 -0.760425 0.338028 0.339523 0.459097 -0.743755 0.326518 -0.631860 0.324398 -0.748482 0.331534 0.538816 1.00000 1.8125 3.9031 0.4557 4.3275 10.3557 -23.0666 -38.1575 3.4356 -5.2058 -0.3661 27.3118 -6.1105 -21.2014 3.4356 -5.2058 -0.3661 0.1247 -7.9718 8.1967 19.1232 37.1118 22.0854 -1.8111 27.0458 -9.5225 -6.9617 -273.2379 -411.7595 -172.8995 -26.4619 -56.7331 31.3252 -34.0314 -22.9443 1.8170 -152.9206 -159.9990 -108.1598 48.3565 5.7323 7.2528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF45 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177698 RMSD=5.658e-10 Dipole=-1.22439,-1.1826611,-0.0304951 Quadrupole=-1.5318564,-11.2172241,12.7490805,7.8169355,-12.1927878,-2.6767261 PG=C01 [X(H13O6)] 0 -0.0032034087 0.9169238336 -1.411283867 0 -0.6888727266 0.1899923318 -1.1748099208 0 0.7387486964 0.5007183603 -1.9588275013 0 -1.5163959205 -2.4406754808 1.98145761 0 -0.0285025526 -0.6423058027 2.3378185458 0 0.9023549257 1.1578456319 1.442874406 0 1.9201304764 -0.129885903 -2.8137128964 0 1.8055581729 -1.08589922 -2.9008476092 0 -1.7047206508 -0.9064380372 -0.8670173306 0 -2.6022222948 -0.6090936882 -1.0648780917 0 1.9175625727 0.2080777104 -3.7194861091 0 -1.6974069246 -1.1185898295 0.0941640317 0 0.7981724532 -0.1578534106 2.5449660529 0 0.6854089947 0.1580603544 3.4502644783 0 -1.5435614737 -1.4882807428 1.8162999563 0 -2.3116242515 -1.1683173038 2.3091136875 0 0.9051862497 1.8789247151 0.7635177014 0 1.8272812176 2.1514913233 0.6707386218 0 0.393096531 1.3001553132 -0.5406654252 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0032,.9169,-1.4113;-.6889,.19,-1.1748;.7387,.5007,-1.9588;-1.5164,-2.4407,1.9815;-.0285,-.6423,2.3378;.9024,1.1578,1.4429;1.9201,-.1299,-2.8137;1.8056,-1.0859,-2.9008;-1.7047,-.9064,-.867;-2.6022,-.6091,-1.0649;1.9176,.2081,-3.7195;-1.6974,-1.1186,.0942;.7982,-.1579,2.545;.6854,.1581,3.4503;-1.5436,-1.4883,1.8163;-2.3116,-1.1683,2.3091;.9052,1.8789,.7635;1.8273,2.1515,.6707;.3931,1.3002,-.5407; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF45 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 291.3594012498 19 19 19 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) -0.0132582085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026884 0.000000 1.011694 1.658113 0.000000 5.007386 4.191328 5.409558 0.000000 4.060493 3.669791 4.511801 2.361134 0.000000 3.004047 3.212634 3.468452 4.369185 2.215393 0.000000 2.600352 3.097616 1.588759 6.335860 5.531548 4.562089 0.000000 3.082486 3.290789 2.131394 6.058688 5.568139 4.971729 0.966789 0.000000 2.552653 1.526055 3.023687 3.240858 3.626354 4.048915 4.187147 4.060878 0.000000 3.033748 2.076422 3.632205 3.716702 4.266554 4.657570 4.872344 4.798610 0.965956 0.000000 3.085385 3.642693 2.138962 7.163011 6.418821 5.346276 0.966774 1.535282 4.743381 5.305013 0.000000 3.046312 2.083224 3.573764 2.311396 2.836560 3.709439 4.745510 4.608897 0.984343 1.556167 5.419592 0.000000 4.177231 4.021074 4.552077 3.299401 0.980304 1.719455 5.474944 5.615424 4.297265 4.979686 6.374190 3.627308 0.000000 4.968371 4.825037 5.420197 3.709281 1.545248 2.253054 6.390999 6.568013 5.048247 5.637691 7.275028 4.309415 0.965444 0.000000 4.309873 3.534661 4.839075 0.966991 1.811921 3.622698 5.939648 5.799137 2.750401 3.192948 6.745513 1.768076 2.790109 3.216922 0.000000 4.849577 4.076279 5.505068 1.535787 2.343108 4.060919 6.725284 6.640910 3.244183 3.432346 7.491629 2.299073 3.278338 3.470405 0.967038 0.000000 2.545659 3.025001 3.055866 5.099645 3.115574 0.990701 4.226347 4.798794 4.150723 4.672813 4.890190 4.025745 2.708039 3.198169 4.294507 4.692805 0.000000 3.034740 3.685724 3.290072 5.829765 3.745449 1.561734 4.165898 4.820518 4.918400 5.500336 4.801987 4.842447 3.147200 3.606023 5.091447 5.553012 0.966002 0.000000 1.030484 1.674891 1.664259 4.899090 3.498081 2.052809 3.089271 3.641259 3.062090 3.590538 3.690736 3.259377 3.436713 4.161412 4.132954 4.640055 1.515950 2.061349 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4679,.1316,-.8558;-.8276,.9163,-.6865;-2.1537,.1031,-.1125;2.901,1.5992,1.1018;2.2394,-.616,.6221;.6762,-1.8946,-.2887;-3.2376,.0318,1.0469;-3.058,.6988,1.7233;.0873,2.109,-.4235;.194,2.6431,-1.2212;-4.1213,.2406,.715;.9907,1.8,-.1838;1.9946,-1.555,.7616;2.7772,-2.0602,.508;2.552,1.1436,.3235;3.2205,1.2696,-.3638;-.0925,-2.01,-.9029;-.5954,-2.7599,-.5594;-.9296,-.7471,-.8532; 1.7258588 1.0080562 0.7603747 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= 351 RedAO= T EigKep= 3.12D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.322868110293 -459.334352461656 -0.011484351363 -459.334396383723 -0.000043922066 -459.334405120983 -0.000008737260 -459.334409688179 -0.000004567196 -459.334409724072 -0.000000035894 -459.334409744220 -0.000000020147 -459.334409744274 -0.000000000054 -459.334409744325 -0.000000000051 -459.334409744 9 4.576398310299e+02 -1.658271573305e+03 4.499415249559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415270982 LenY= 1415120772 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. PT473.600S Tue Jul 18 19:18:55 2023 -19.17570 -19.15190 -19.15128 -19.14022 -19.13699 -19.12995 -1.08000 -1.04169 -1.03650 -1.02838 -1.02092 -1.01063 -0.57832 -0.57608 -0.55091 -0.55036 -0.54737 -0.54314 -0.53610 -0.44692 -0.43537 -0.42248 -0.40884 -0.39996 -0.38984 -0.35045 -0.34514 -0.34137 -0.33840 -0.32988 0.00272 0.02822 0.04343 0.05922 0.07809 0.09344 0.10814 0.11239 0.11718 0.12462 0.12979 0.14016 0.14902 0.15582 0.16183 0.17359 0.17913 0.18379 0.19917 0.20352 0.21047 0.21690 0.22535 0.23227 0.24290 0.25618 0.26384 0.26834 0.28447 0.28902 0.30031 0.30922 0.31549 0.33016 0.34003 0.36803 0.42802 0.46199 0.46635 0.48089 0.48388 0.48559 0.49153 0.49917 0.51882 0.52823 0.54782 0.55465 0.56887 0.58180 0.60307 0.61107 0.62644 0.63568 0.64207 0.65782 0.67947 0.69627 0.69880 0.71941 0.74186 0.76490 0.76878 0.79203 0.80293 0.81362 0.82973 0.83463 0.84357 0.84968 0.85790 0.85998 0.87028 0.90074 0.91613 0.93442 0.94387 0.95143 0.97430 0.98179 0.98846 1.00656 1.01318 1.01652 1.02747 1.02844 1.03867 1.05056 1.08709 1.09252 1.10773 1.11331 1.11657 1.12642 1.13638 1.14881 1.16504 1.17808 1.19847 1.20664 1.21825 1.22638 1.23287 1.25380 1.25898 1.28362 1.30683 1.32167 1.33646 1.35231 1.36418 1.40273 1.44624 1.45865 1.47419 1.48518 1.50113 1.51835 1.53037 1.54233 1.55485 1.56320 1.57745 1.58712 1.61910 1.65092 1.66902 1.69640 1.72102 1.72447 1.73175 1.78699 1.85645 1.91895 1.92683 1.94437 1.97594 2.17086 2.19510 2.22781 2.23944 2.28470 2.30585 2.65841 2.67440 2.68869 2.71763 2.72165 2.74754 2.75912 2.77438 2.81611 2.85760 2.88285 2.92316 2.93830 3.07083 3.09381 3.11457 3.12429 3.13826 3.14560 3.17938 3.19668 3.20107 3.21084 3.23637 3.27590 3.28669 3.30571 3.32426 3.33022 3.34246 3.36462 3.37827 3.40121 3.41319 3.43065 3.44039 3.47578 3.49159 3.50652 3.52456 3.54019 3.55934 3.58424 3.65461 3.68598 3.77167 3.80443 3.84805 3.90170 3.96861 3.98681 3.99205 4.00186 4.00417 4.01967 4.03062 4.03524 4.10349 4.14457 4.17926 4.19483 4.21640 4.22368 4.24390 4.27169 4.32943 4.35035 4.36534 4.41954 4.55342 4.56049 4.61283 4.62812 4.64661 4.68020 4.74768 4.75230 4.80930 4.83020 4.85645 4.89020 4.90742 5.04958 5.05315 5.07760 5.11294 5.11731 5.13146 5.14203 5.14744 5.16795 5.17401 5.19201 5.20754 5.21650 5.26073 5.26780 5.26939 5.29969 5.30892 5.34134 5.37715 5.40450 5.42584 5.42910 5.44320 5.45321 5.47675 5.48554 5.53756 5.54773 5.56581 5.57167 5.57734 5.57979 5.59315 5.60723 5.61787 5.64368 5.66715 5.69852 5.71616 5.71730 5.71859 5.76330 5.80568 5.85974 5.91053 5.91482 6.72569 6.75739 6.91072 6.93790 6.95896 6.97276 6.97644 6.98605 6.99322 7.00505 7.02400 7.05436 7.10501 14.37127 14.37574 14.38048 14.38260 14.38863 14.39627 14.39914 14.40154 14.40864 14.41120 14.41599 14.42041 14.42539 14.43110 14.44440 14.44717 14.46157 14.49031 14.64089 14.64905 14.65768 14.66346 14.67050 14.84587 14.87762 15.03572 15.04306 15.05093 15.05167 15.06477 49.93600 49.97128 49.97995 50.01055 50.03088 50.04122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.881611 0.640723 0.606361 0.295031 0.493664 0.523885 -0.626535 0.307823 -0.821585 0.307284 0.310252 0.520139 -0.795912 0.301172 -0.596228 0.291513 -0.816938 0.302732 0.638229 1.00000 1.6372 3.7790 0.4380 4.1416 9.6878 -22.9299 -37.6502 3.4728 -4.9928 -0.3232 26.6519 -5.9658 -20.6861 3.4728 -4.9928 -0.3232 -1.1113 -7.9503 7.7551 18.4511 35.8128 21.3671 -1.8400 26.2171 -9.2524 -6.6731 -284.8843 -411.3569 -170.8653 -23.9216 -55.3437 29.8746 -33.3839 -21.8501 2.0773 -154.0281 -159.8867 -106.6261 46.7893 6.0409 7.3248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF45water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3344097 RMSD=5.726e-09 Dipole=-1.1681893,-1.13375,-0.0710083 Quadrupole=-1.4994141,-10.8769898,12.3764039,7.6756925,-11.9126722,-2.6886894 PG=C01 [X(H13O6)] 0 -0.0032034087 0.9169238336 -1.411283867 0 -0.6888727266 0.1899923318 -1.1748099208 0 0.7387486964 0.5007183603 -1.9588275013 0 -1.5163959205 -2.4406754808 1.98145761 0 -0.0285025526 -0.6423058027 2.3378185458 0 0.9023549257 1.1578456319 1.442874406 0 1.9201304764 -0.129885903 -2.8137128964 0 1.8055581729 -1.08589922 -2.9008476092 0 -1.7047206508 -0.9064380372 -0.8670173306 0 -2.6022222948 -0.6090936882 -1.0648780917 0 1.9175625727 0.2080777104 -3.7194861091 0 -1.6974069246 -1.1185898295 0.0941640317 0 0.7981724532 -0.1578534106 2.5449660529 0 0.6854089947 0.1580603544 3.4502644783 0 -1.5435614737 -1.4882807428 1.8162999563 0 -2.3116242515 -1.1683173038 2.3091136875 0 0.9051862497 1.8789247151 0.7635177014 0 1.8272812176 2.1514913233 0.6707386218 0 0.393096531 1.3001553132 -0.5406654252