Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF5 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:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2524;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2187,.8175,-.6907; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187993/Gau-27902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187993/" 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/ CONF5 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 4 5 5 6 7 7 9 9 13 15 15 17 17 2 3 19 9 13 7 15 13 15 17 8 11 10 12 14 16 18 18 19 1.0186 1.0336 1.0349 1.5442 1.5027 1.717 0.9872 0.9844 1.7691 0.9643 0.9624 0.9626 0.9643 0.9644 0.9641 0.9628 1.7651 0.9849 1.4998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 2 2 10 3 3 5 4 4 4 5 5 16 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 5 14 14 5 16 18 16 18 18 18 19 19 109.1474 109.0738 104.6647 106.042 107.1156 104.1698 107.8992 108.4821 104.5031 101.0049 108.0979 105.2272 115.9082 105.655 118.1202 111.6771 94.3685 111.0464 105.0561 107.471 101.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 15 1 1 1 7 13 15 1 2 3 4 5 18 19 2 3 4 5 18 19 9 13 15 15 17 17 9 13 15 15 17 17 7 18 12 19 3 5 7 18 12 19 3 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.5962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3514 179.8637 167.9333 167.6712 171.9109 179.3757 180.3104 180.7189 179.735 180.893 179.8302 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 3 3 19 19 2 2 19 19 2 2 3 3 8 8 8 11 11 11 3 3 3 14 14 14 4 4 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 12 10 12 5 14 5 14 6 18 6 18 5 16 18 5 16 18 4 16 18 4 16 18 6 19 6 19 6 19 -161.0628 -48.4756 84.9273 -162.4856 -113.5131 137.467 1.465 -107.5549 -138.2974 112.9476 106.5646 -2.1904 104.7129 -19.2999 -144.4901 -144.4179 91.5693 -33.6209 120.9383 -114.5088 -1.4145 -128.823 -4.27 108.8243 131.9418 -118.6904 -107.5693 1.7985 6.0025 115.3703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 216 289.1753986889 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= 3.41D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 39 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00132 0.00193 0.00294 0.00512 0.00860 0.01024 0.01232 0.01512 0.01733 0.02103 0.02402 0.02475 0.02745 0.03184 0.03688 0.04328 0.04524 0.04899 0.05071 0.05307 0.05663 0.05727 0.06280 0.06414 0.07534 0.07901 0.08311 0.08831 0.09277 0.09668 0.10413 0.10909 0.12231 0.13964 0.14472 0.15846 0.16214 0.39052 0.42591 0.44228 0.48637 0.49915 0.49966 0.54489 0.54629 0.54959 0.55076 0.56137 0.56948 0.58904 -2.06476728e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.91508 1.94016 1.93952 2.99576 2.90857 3.30249 1.86370 1.86353 3.34740 1.82542 1.82580 1.82587 1.82747 1.82743 1.82561 1.82453 3.34214 1.86420 2.91050 1.90289 1.90928 1.82489 1.95348 1.93164 1.82759 1.93664 1.93101 1.83493 1.78374 1.95433 1.84885 2.00141 1.85075 1.96185 2.01475 1.62729 2.00819 1.84812 1.94900 1.77627 3.13638 2.97142 3.05553 2.93790 2.94761 2.97436 3.15860 3.12919 3.13273 3.08232 3.07056 3.14743 -2.97814 -0.94780 1.32115 -2.93170 -2.10157 2.23345 -0.09660 -2.04476 -2.23992 2.10195 2.04167 0.10035 1.78903 -0.47314 -2.69991 -2.44462 1.57639 -0.65038 2.03053 -2.03134 0.03268 -2.23006 -0.00874 2.05528 2.19667 -2.06969 -2.05130 -0.03448 0.02120 2.03803 0.00009 0.00002 0.00013 -0.00005 -0.00002 0.00003 -0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00011 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00009 0.00001 0.00009 -0.00041 -0.00003 0.00048 -0.00004 0.00002 -0.00020 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00033 -0.00005 -0.00016 0.00009 0.00001 -0.00001 -0.00080 0.00014 0.00005 0.00019 0.00029 -0.00005 -0.00017 0.00010 0.00010 -0.00001 0.00006 0.00022 -0.00026 -0.00000 -0.00000 0.00017 0.00042 0.00001 0.00004 -0.00008 -0.00018 0.00030 -0.00025 0.00018 -0.00030 0.00012 -0.00011 -0.00015 0.00003 0.00032 0.00035 0.00059 0.00030 0.00053 -0.00012 -0.00016 -0.00008 -0.00011 0.00074 0.00033 0.00066 0.00025 0.00009 0.00032 0.00012 -0.00024 -0.00001 -0.00022 0.00042 0.00017 0.00015 0.00058 0.00032 0.00030 -0.00073 -0.00025 -0.00073 -0.00025 -0.00108 -0.00061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 0.00009 -0.00041 -0.00003 0.00048 -0.00004 0.00002 -0.00020 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00033 -0.00005 -0.00016 0.00009 0.00001 -0.00001 -0.00080 0.00014 0.00005 0.00019 0.00029 -0.00005 -0.00017 0.00010 0.00010 -0.00001 0.00006 0.00022 -0.00026 -0.00000 -0.00000 0.00017 0.00042 0.00001 0.00004 -0.00008 -0.00018 0.00030 -0.00025 0.00018 -0.00030 0.00012 -0.00011 -0.00015 0.00003 0.00032 0.00035 0.00059 0.00030 0.00053 -0.00012 -0.00016 -0.00008 -0.00011 0.00074 0.00033 0.00066 0.00025 0.00009 0.00032 0.00012 -0.00024 -0.00001 -0.00022 0.00042 0.00017 0.00015 0.00058 0.00032 0.00030 -0.00073 -0.00025 -0.00073 -0.00025 -0.00108 -0.00061 1.91516 1.94017 1.93961 2.99535 2.90854 3.30298 1.86366 1.86355 3.34720 1.82541 1.82581 1.82587 1.82744 1.82742 1.82560 1.82453 3.34248 1.86415 2.91033 1.90298 1.90929 1.82487 1.95268 1.93179 1.82764 1.93683 1.93130 1.83488 1.78356 1.95443 1.84895 2.00140 1.85082 1.96207 2.01449 1.62729 2.00818 1.84828 1.94942 1.77627 3.13642 2.97135 3.05535 2.93820 2.94736 2.97454 3.15830 3.12930 3.13262 3.08216 3.07059 3.14775 -2.97779 -0.94721 1.32144 -2.93117 -2.10169 2.23330 -0.09668 -2.04488 -2.23918 2.10228 2.04233 0.10060 1.78912 -0.47282 -2.69980 -2.44486 1.57638 -0.65060 2.03095 -2.03117 0.03283 -2.22948 -0.00842 2.05558 2.19595 -2.06994 -2.05203 -0.03473 0.02012 2.03742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000029 0.001611 0.000471 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.857085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 9 9 13 15 15 17 17 2 3 19 9 13 7 15 13 15 17 8 11 10 12 14 16 18 18 19 1.0134 1.0267 1.0263 1.5853 1.5391 1.7476 0.9862 0.9861 1.7714 0.966 0.9662 0.9662 0.9671 0.967 0.9661 0.9655 1.7686 0.9865 1.5402 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 8 2 2 10 3 3 5 4 4 4 5 5 16 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 5 14 14 5 16 18 16 18 18 18 19 19 109.0278 109.3937 104.5583 111.9263 110.675 104.7135 110.9613 110.6388 105.1335 102.2005 111.9746 105.9314 114.6722 106.0404 112.406 115.4364 93.2371 115.0607 105.8893 111.6696 101.7726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 15 1 1 1 7 13 15 2 3 4 5 18 19 2 3 4 5 18 9 13 15 15 17 17 9 13 15 15 17 7 18 12 19 3 5 7 18 12 19 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.25 175.0687 168.3295 168.8857 170.4181 180.9747 179.2892 179.4925 176.6037 175.9301 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 3 3 19 19 2 2 19 19 2 2 3 3 8 8 8 11 11 11 3 3 3 14 14 14 4 4 5 5 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 10 12 10 12 5 14 5 14 6 18 6 18 5 16 18 5 16 18 4 16 18 4 16 18 6 19 6 19 6 -170.6348 -54.305 75.6961 -167.9741 -120.4112 127.9675 -5.5349 -117.1562 -128.3378 120.4328 116.9792 5.7498 102.5038 -27.109 -154.6936 -140.0666 90.3206 -37.264 116.3407 -116.3872 1.8726 -127.7731 -0.501 117.7588 125.8601 -118.5843 -117.5311 -1.9756 1.2149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0135355037 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:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2523;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2186,.8176,-.6907; 0.000000 1.018606 0.000000 1.033568 1.672261 0.000000 4.430121 4.898487 3.895815 0.000000 2.831100 3.431353 1.947317 2.372849 0.000000 2.976983 3.645133 3.386209 3.876738 3.751662 0.000000 5.859343 6.135092 5.328001 1.717024 3.816919 5.343889 0.000000 6.544989 6.905443 5.943996 2.188098 4.252280 5.912297 0.962434 0.000000 2.562783 1.544241 3.068658 5.891267 4.641001 4.889838 6.840740 7.694363 0.000000 2.998314 2.056698 3.705933 6.636810 5.411569 5.111094 7.634707 8.497904 0.964339 0.000000 6.182236 6.424362 5.790791 2.201761 4.457833 5.307448 0.962645 1.518738 7.072662 7.799985 0.000000 3.013037 2.063732 3.310898 6.343177 4.865126 5.650141 7.258489 8.078976 0.964407 1.525072 7.587793 0.000000 2.529320 3.053310 1.502734 3.321317 0.984407 4.213370 4.661471 5.119724 4.221327 4.997619 5.326311 4.284372 0.000000 2.987316 3.654769 2.021822 3.857829 1.548241 4.538716 5.271597 5.599797 4.913146 5.614745 5.969907 4.917523 0.964085 0.000000 3.719621 4.337572 3.198294 0.987182 1.769109 3.157463 2.704165 3.109854 5.515429 6.207613 3.129263 5.976688 2.739499 3.174472 0.000000 4.324417 5.063541 3.798446 1.553816 2.305404 3.392178 3.105837 3.244032 6.341648 6.993514 3.510278 6.794042 3.246534 3.424970 0.962751 0.000000 2.528516 3.048951 2.891053 3.347961 3.256387 0.964344 4.733195 5.405157 4.200006 4.533502 4.720768 4.970696 3.721531 4.229516 2.735308 3.230553 0.000000 2.834550 3.428970 2.839125 2.394333 2.592526 1.547039 3.869923 4.485338 4.624464 5.116955 3.945153 5.297596 3.260525 3.774693 1.765142 2.294166 0.984860 0.000000 1.034863 1.672555 1.637306 3.900074 2.829468 2.011874 5.350597 6.048722 3.059895 3.438274 5.549761 3.713032 2.887175 3.395798 3.190592 3.786223 1.499755 1.945541 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:-1.9049,.0362,-.666;-2.4366,-.0133,.2014;-1.2722,-.779,-.7228;2.4606,-.0114,.0863;.6185,-1.2438,-.7613;-.2041,2.3524,-1.4438;3.5831,-.1475,1.3784;4.4117,-.4344,.9818;-3.256,-.072,1.509;-4.0239,.5017,1.4035;3.767,.7449,1.6891;-3.6267,-.9578,1.598;-.184,-1.8122,-.8049;-.1862,-2.1792,-1.6964;1.8146,.0555,-.6572;2.3456,.1151,-1.4581;-.2013,1.9031,-.5905;.6092,1.3436,-.5986;-1.2739,.8556,-.6296; 2.0868805 0.7364339 0.7219184 -19.17030 -19.15347 -19.14310 -19.14100 -19.14077 -19.13522 -1.07824 -1.04268 -1.03754 -1.03129 -1.02805 -1.01344 -0.57837 -0.56602 -0.55249 -0.55081 -0.54505 -0.54446 -0.54305 -0.45248 -0.43278 -0.41873 -0.41629 -0.40354 -0.38669 -0.35542 -0.34152 -0.34054 -0.33658 -0.33367 0.00626 0.02764 0.04862 0.05767 0.08381 0.09757 0.10377 0.11436 0.11812 0.12667 0.13111 0.14030 0.15189 0.15780 0.16784 0.17799 0.18296 0.18700 0.19415 0.19635 0.20495 0.21888 0.22145 0.23935 0.24512 0.25267 0.26538 0.28022 0.28792 0.29191 0.29480 0.31738 0.33824 0.34787 0.36833 0.39953 0.44932 0.47484 0.48667 0.49329 0.49887 0.50272 0.51737 0.52211 0.55694 0.58452 0.59295 0.62702 0.64968 0.65435 0.88636 0.91502 0.91787 0.92226 0.93035 0.94979 0.96368 0.97711 0.99419 1.01035 1.01830 1.02806 1.03265 1.04993 1.07347 1.09469 1.11267 1.11699 1.15709 1.16404 1.21861 1.24774 1.25591 1.26721 1.28646 1.28812 1.30814 1.32981 1.34070 1.37046 1.40372 1.43054 1.43561 1.46301 1.49629 1.53977 1.55751 1.58815 1.60531 1.61292 1.63124 1.63977 1.65475 1.67250 1.70597 1.76798 1.82831 1.85320 1.89227 1.96385 1.96797 1.99605 1.99932 2.03398 2.04165 2.08246 2.12943 2.22605 2.24363 2.26348 2.28782 2.37093 2.40700 2.55689 2.56152 2.58721 2.59820 2.61892 2.62742 2.70181 2.71131 2.72865 2.77632 2.78039 2.80909 2.82914 3.07771 3.09047 3.09704 3.10992 3.11948 3.12607 3.13915 3.14110 3.16999 3.17510 3.26323 3.29210 3.29735 3.29968 3.30127 3.31991 3.33718 3.44830 3.64114 3.66225 3.66867 3.70652 3.76061 3.84133 3.86370 3.87054 3.87578 3.89639 3.92555 3.93445 4.94703 4.95581 4.97125 4.97605 5.02374 5.12734 5.35181 5.35896 5.37961 5.40331 5.45949 5.58341 5.59305 5.62630 5.65223 5.68147 5.74340 5.77053 49.83437 49.85549 49.88062 49.88390 49.89938 49.94408 1-A. 0.9257 0.8144 -3.8840 4.0750 21.9906 -33.9502 -29.2544 6.5340 -8.4254 0.9519 35.7286 -20.2122 -15.5164 6.5340 -8.4254 0.9519 20.3315 3.0508 -25.5842 -6.1171 5.8486 50.7203 4.3560 1.8912 -18.3276 14.8285 -108.8992 -310.2017 -268.8673 48.2535 -99.2196 11.9776 -7.8189 -20.8262 12.3116 -208.2074 -195.7115 -45.4518 19.9992 -3.4869 34.1027 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; 0.000000 1.013415 0.000000 1.026686 1.661184 0.000000 4.427603 4.930120 3.900156 0.000000 2.870612 3.492121 1.995740 2.359843 0.000000 3.073112 3.704806 3.498348 3.835169 3.855836 0.000000 5.730666 6.005438 5.228390 1.747605 3.783723 5.172268 0.000000 6.522366 6.850706 5.942285 2.290985 4.301822 5.921474 0.966170 0.000000 2.598614 1.585286 3.081623 5.976027 4.732675 4.964405 6.718353 7.602380 0.000000 3.084494 2.131947 3.770622 6.681226 5.520588 5.160807 7.442843 8.354467 0.967056 0.000000 6.069366 6.307989 5.710161 2.275966 4.455428 5.117760 0.966207 1.530112 6.962661 7.601218 0.000000 3.071786 2.128144 3.371611 6.502880 5.023040 5.757359 7.235825 8.073637 0.967033 1.535787 7.572831 0.000000 2.556878 3.074801 1.539150 3.288516 0.986136 4.338466 4.567331 5.103678 4.244634 5.070948 5.257884 4.375516 0.000000 3.078156 3.702258 2.101209 3.869026 1.558445 4.828006 5.235351 5.657099 4.929987 5.717322 5.970892 4.961095 0.966070 0.000000 3.779470 4.434049 3.255858 0.986228 1.771368 3.224794 2.731477 3.240122 5.668862 6.341780 3.203639 6.186023 2.743272 3.224941 0.000000 4.442566 5.202467 3.916456 1.559182 2.353522 3.555146 3.182495 3.460065 6.526421 7.172688 3.627277 7.028253 3.314889 3.558759 0.965498 0.000000 2.557901 3.082242 2.898398 3.255221 3.244992 0.965969 4.508171 5.325195 4.279396 4.594192 4.510419 5.073406 3.708302 4.341828 2.741590 3.310204 0.000000 2.866201 3.493778 2.853662 2.330285 2.572829 1.558220 3.739694 4.489349 4.753669 5.221884 3.851182 5.458733 3.239941 3.851301 1.768586 2.346627 0.986495 0.000000 1.026350 1.664680 1.623953 3.885778 2.856754 2.098556 5.203011 6.024287 3.099864 3.490589 5.420004 3.773421 2.895613 3.501627 3.253795 3.914137 1.540169 1.991301 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:-1.8839,.1557,.6918;-2.4441,-.0782,-.1197;-1.2768,.951,.4616;2.4838,.0384,-.0246;.6484,1.4685,.3693;-.0757,-1.926,2.0487;3.4044,-.378,-1.4506;4.2744,.0421,-1.4536;-3.3137,-.4206,-1.4002;-4.002,-1.0661,-1.1884;3.5895,-1.326,-1.4723;-3.7888,.3629,-1.7091;-.1695,1.9734,.1491;-.1892,2.7245,.7563;1.8938,.2626,.7332;2.4778,.4792,1.4709;-.0774,-1.599,1.1398;.7088,-1.008,1.0639;-1.2356,-.6144,.8918; 2.0284972 0.7425687 0.7333561 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= 215 215 215 215 215 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= 3.32D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 3.64195742e-01 3.20406837e-01 -1.52808346e+00 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 0.000113451 0.000199516 0.000277880 0.001316412 0.000008773 -0.001936740 -0.001493935 0.002076009 -0.000067739 0.000376257 -0.000059542 0.000192513 0.001835782 0.001601492 0.000098188 0.000179317 0.002024785 -0.001646841 -0.002718572 -0.001327040 0.000578345 0.003592455 -0.002436339 -0.001039940 0.000701520 0.000300874 0.001072593 -0.001958009 0.002656434 -0.000015622 0.000105900 0.003891915 0.001744453 -0.000806500 -0.002973139 0.001178344 -0.000162654 -0.001537282 0.001246044 0.000119431 -0.002043512 -0.001776768 -0.002515902 -0.000107783 0.001429679 0.001527521 -0.000088521 -0.002680705 0.000270086 0.001319437 0.000570583 0.001409526 -0.001381490 0.000426247 -0.001892086 -0.002124588 0.000349485 0.003891915 0.001566525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.315745570343 -459.315746266296 -0.000000695953 -459.315746263416 0.000000002880 -459.315746276932 -0.000000013516 -459.315746277072 -0.000000000140 -459.315746277066 0.000000000006 -459.315746277 6 4.576732791358e+02 -1.651404811350e+03 4.465890307077e+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) PT7874.700S Tue Jul 18 19:21:33 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 -0.717242 0.530937 0.507675 0.481499 0.444017 0.331040 -0.642694 0.326643 -0.638320 0.338921 0.326985 0.337097 -0.725486 0.331949 -0.794569 0.326260 -0.725839 0.444997 0.516129 1.00000 -19.17948 -19.15181 -19.14218 -19.13945 -19.13935 -19.13654 -1.08452 -1.03863 -1.03491 -1.02729 -1.02646 -1.01293 -0.58423 -0.57105 -0.55099 -0.55085 -0.54456 -0.54260 -0.54200 -0.45201 -0.43066 -0.41636 -0.41458 -0.40206 -0.38671 -0.35368 -0.34129 -0.34010 -0.33653 -0.33372 0.00609 0.02744 0.04861 0.05681 0.08001 0.09880 0.10287 0.11367 0.11609 0.12647 0.13211 0.13883 0.14957 0.15392 0.17006 0.17627 0.18096 0.19013 0.19452 0.19681 0.20484 0.21413 0.22016 0.23786 0.24737 0.25444 0.25970 0.27639 0.28263 0.28490 0.29013 0.31970 0.32752 0.34370 0.35030 0.38604 0.44835 0.48157 0.48884 0.49903 0.50339 0.50346 0.51289 0.52264 0.54178 0.57533 0.58538 0.61534 0.64585 0.64661 0.89443 0.91957 0.92447 0.92762 0.92963 0.95929 0.96981 0.98165 0.99341 1.00783 1.01403 1.02366 1.04010 1.04825 1.06802 1.08950 1.09913 1.11206 1.16623 1.17368 1.21789 1.25136 1.26427 1.26915 1.28223 1.28814 1.31610 1.32111 1.33752 1.35510 1.38085 1.40479 1.41752 1.46054 1.47826 1.53840 1.54490 1.57417 1.59978 1.60587 1.61773 1.61974 1.64343 1.66844 1.70539 1.77090 1.82939 1.85679 1.88350 1.96405 1.96627 2.00219 2.01181 2.02971 2.05858 2.08624 2.11329 2.21485 2.23305 2.24771 2.28108 2.34752 2.39295 2.53844 2.55322 2.56194 2.56475 2.58037 2.59333 2.67324 2.68603 2.71878 2.74846 2.78077 2.79040 2.79618 3.07835 3.09475 3.10033 3.10947 3.11255 3.12326 3.13381 3.14225 3.16649 3.17502 3.25629 3.28598 3.28845 3.29371 3.29785 3.31197 3.33672 3.46561 3.66282 3.66545 3.66925 3.70256 3.74349 3.82455 3.85386 3.86482 3.87023 3.89133 3.91490 3.92450 4.94626 4.95521 4.96333 4.96566 5.01961 5.10079 5.34702 5.35363 5.36363 5.39427 5.45792 5.58253 5.58902 5.62167 5.65219 5.66749 5.70643 5.73345 49.82702 49.84921 49.87420 49.87687 49.89391 49.93304 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 -0.680967 0.530116 0.504089 0.458093 0.439928 0.339489 -0.651574 0.330837 -0.648352 0.340121 0.329106 0.338142 -0.737865 0.339136 -0.771973 0.331747 -0.741322 0.442087 0.509162 1.00000 2.89727614e-01 8.16688209e-02 1.32591351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7364 0.2076 3.3701 3.4559 23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747 35.3522 -17.1344 -18.2178 -1.7843 7.1357 1.9747 11.7210 13.8429 25.1357 0.8109 -22.6707 -60.2908 5.1173 -7.3800 15.4504 12.6272 -96.5924 -253.2047 -274.9101 6.4381 57.3692 -12.8096 31.9640 33.5339 -29.1356 -181.6568 -165.5886 -62.3714 25.9047 -8.3988 -13.7495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3157463 5.48E-9 4.556E-5 26.5200317,-13.5375961,-12.9824357,2.4651873,-3.779183,1.5547779 C01 [X(H13O6)] 0.3237953 0.2600478 -1.2946777 -0.000044865 -0.000057149 -0.000052491 -0.000073826 -0.000009441 0.000107154 0.000032060 -0.000025767 0.000019841 0.000000860 -0.000042746 -0.000030009 0.000004803 0.000043911 0.000010934 0.000004844 0.000042019 0.000016420 -0.000009666 0.000055515 0.000085919 0.000004303 -0.000039939 -0.000057835 0.000003703 0.000045484 -0.000098190 0.000023934 -0.000058130 0.000016368 -0.000007814 0.000022271 0.000016727 -0.000018764 0.000060360 0.000021513 -0.000016399 -0.000028564 -0.000034050 -0.000016768 -0.000027622 0.000038486 0.000028176 0.000005777 0.000047662 -0.000006936 -0.000027822 -0.000031282 0.000024207 -0.000045797 -0.000113882 -0.000045186 0.000015462 0.000043084 0.000113334 0.000072177 -0.000006368 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF5 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; Optimization basicity/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 9 9 13 15 15 17 17 2 3 19 9 13 7 15 13 15 17 8 11 10 12 14 16 18 18 19 1.0134 1.0267 1.0263 1.5853 1.5391 1.7476 0.9862 0.9861 1.7714 0.966 0.9662 0.9662 0.9671 0.967 0.9661 0.9655 1.7686 0.9865 1.5402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 8 2 2 10 3 3 5 4 4 4 5 5 16 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 5 14 14 5 16 18 16 18 18 18 19 19 109.0278 109.3937 104.5583 111.9263 110.675 104.7135 110.9613 110.6388 105.1335 102.2005 111.9746 105.9314 114.6722 106.0404 112.406 115.4364 93.2371 115.0607 105.8893 111.6696 101.7726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 13 15 1 1 1 7 13 15 1 2 3 4 5 18 19 2 3 4 5 18 19 9 13 15 15 17 17 9 13 15 15 17 17 7 18 12 19 3 5 7 18 12 19 3 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.25 175.0687 168.3295 168.8857 170.4181 180.9747 179.2892 179.4925 176.6037 175.9301 180.3342 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 3 3 19 19 2 2 19 19 2 2 3 3 8 8 8 11 11 11 3 3 3 14 14 14 4 4 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 12 10 12 5 14 5 14 6 18 6 18 5 16 18 5 16 18 4 16 18 4 16 18 6 19 6 19 6 19 -170.6348 -54.305 75.6961 -167.9741 -120.4112 127.9675 -5.5349 -117.1562 -128.3378 120.4328 116.9792 5.7498 102.5038 -27.109 -154.6936 -140.0666 90.3206 -37.264 116.3407 -116.3872 1.8726 -127.7731 -0.501 117.7588 125.8601 -118.5843 -117.5311 -1.9756 1.2149 116.7704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00105 0.00114 0.00188 0.00206 0.00279 0.00453 0.00568 0.00649 0.00759 0.00836 0.00982 0.01054 0.01122 0.01336 0.01390 0.01517 0.01598 0.01699 0.01822 0.01846 0.01991 0.02206 0.02353 0.02576 0.02686 0.02773 0.02989 0.03222 0.03454 0.03816 0.04994 0.05706 0.06471 0.06693 0.07378 0.07808 0.08650 0.33703 0.33819 0.38692 0.43962 0.44496 0.45595 0.52025 0.52217 0.52347 0.52380 0.52439 0.52594 0.52629 Angle between quadratic step and forces= 73.19 degrees. 1 2 3 0.00620547 0.00001805 0.00000000 0.00001413 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.91508 1.94016 1.93952 2.99576 2.90857 3.30249 1.86370 1.86353 3.34740 1.82542 1.82580 1.82587 1.82747 1.82743 1.82561 1.82453 3.34214 1.86420 2.91050 1.90289 1.90928 1.82489 1.95348 1.93164 1.82759 1.93664 1.93101 1.83493 1.78374 1.95433 1.84885 2.00141 1.85075 1.96185 2.01475 1.62729 2.00819 1.84812 1.94900 1.77627 3.13638 2.97142 3.05553 2.93790 2.94761 2.97436 3.15860 3.12919 3.13273 3.08232 3.07056 3.14743 -2.97814 -0.94780 1.32115 -2.93170 -2.10157 2.23345 -0.09660 -2.04476 -2.23992 2.10195 2.04167 0.10035 1.78903 -0.47314 -2.69991 -2.44462 1.57639 -0.65038 2.03053 -2.03134 0.03268 -2.23006 -0.00874 2.05528 2.19667 -2.06969 -2.05130 -0.03448 0.02120 2.03803 0.00009 0.00002 0.00013 -0.00005 -0.00002 0.00003 -0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00011 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00003 0.00044 -0.00290 0.00005 0.00185 -0.00011 0.00012 -0.00067 -0.00005 0.00007 0.00002 -0.00013 -0.00005 -0.00006 0.00005 0.00153 -0.00025 -0.00114 -0.00003 0.00010 0.00002 -0.00652 0.00074 0.00019 0.00217 0.00257 -0.00015 -0.00073 0.00131 0.00046 0.00003 0.00033 0.00319 -0.00349 0.00005 0.00002 0.00083 0.00415 0.00046 -0.00060 -0.00051 -0.00056 0.00119 -0.00153 0.00067 -0.00073 -0.00029 -0.00036 -0.00062 0.00092 0.00141 -0.00103 0.00187 -0.00089 0.00201 -0.00305 -0.00367 -0.00309 -0.00372 0.00561 0.00274 0.00569 0.00283 0.00214 0.00627 0.00363 -0.00124 0.00289 0.00025 0.00769 0.00461 0.00388 0.00941 0.00633 0.00559 -0.00905 -0.00428 -0.00848 -0.00372 -0.01297 -0.00820 0.00057 -0.00003 0.00044 -0.00290 0.00005 0.00185 -0.00011 0.00012 -0.00067 -0.00005 0.00007 0.00002 -0.00013 -0.00005 -0.00006 0.00005 0.00153 -0.00025 -0.00114 -0.00003 0.00010 0.00002 -0.00652 0.00074 0.00019 0.00217 0.00257 -0.00015 -0.00073 0.00131 0.00046 0.00003 0.00033 0.00318 -0.00349 0.00005 0.00002 0.00082 0.00415 0.00046 -0.00059 -0.00051 -0.00056 0.00119 -0.00153 0.00067 -0.00073 -0.00029 -0.00036 -0.00062 0.00093 0.00140 -0.00103 0.00188 -0.00089 0.00201 -0.00305 -0.00367 -0.00309 -0.00371 0.00561 0.00274 0.00570 0.00282 0.00214 0.00627 0.00363 -0.00124 0.00289 0.00025 0.00769 0.00461 0.00388 0.00940 0.00633 0.00559 -0.00905 -0.00428 -0.00848 -0.00372 -0.01297 -0.00820 1.91564 1.94013 1.93996 2.99286 2.90862 3.30434 1.86359 1.86365 3.34673 1.82537 1.82587 1.82589 1.82734 1.82738 1.82555 1.82457 3.34367 1.86396 2.90936 1.90287 1.90938 1.82490 1.94696 1.93238 1.82778 1.93881 1.93358 1.83478 1.78301 1.95563 1.84932 2.00144 1.85108 1.96504 2.01126 1.62734 2.00821 1.84894 1.95315 1.77672 3.13578 2.97092 3.05497 2.93910 2.94608 2.97502 3.15787 3.12889 3.13237 3.08169 3.07149 3.14883 -2.97917 -0.94593 1.32025 -2.92969 -2.10462 2.22978 -0.09970 -2.04848 -2.23431 2.10469 2.04737 0.10318 1.79117 -0.46687 -2.69628 -2.44586 1.57929 -0.65013 2.03822 -2.02673 0.03656 -2.22066 -0.00241 2.06087 2.18763 -2.07397 -2.05979 -0.03820 0.00824 2.02982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000029 0.022285 0.006204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211331e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 287.8303370034 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) -0.0132801125 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.013415 0.000000 1.026686 1.661184 0.000000 4.427603 4.930120 3.900156 0.000000 2.870612 3.492121 1.995740 2.359843 0.000000 3.073112 3.704806 3.498348 3.835169 3.855836 0.000000 5.730666 6.005438 5.228390 1.747605 3.783723 5.172268 0.000000 6.522366 6.850706 5.942285 2.290985 4.301822 5.921474 0.966170 0.000000 2.598614 1.585286 3.081623 5.976027 4.732675 4.964405 6.718353 7.602380 0.000000 3.084494 2.131947 3.770622 6.681226 5.520588 5.160807 7.442843 8.354467 0.967056 0.000000 6.069366 6.307989 5.710161 2.275966 4.455428 5.117760 0.966207 1.530112 6.962661 7.601218 0.000000 3.071786 2.128144 3.371611 6.502880 5.023040 5.757359 7.235825 8.073637 0.967033 1.535787 7.572831 0.000000 2.556878 3.074801 1.539150 3.288516 0.986136 4.338466 4.567331 5.103678 4.244634 5.070948 5.257884 4.375516 0.000000 3.078156 3.702258 2.101209 3.869026 1.558445 4.828006 5.235351 5.657099 4.929987 5.717322 5.970892 4.961095 0.966070 0.000000 3.779470 4.434049 3.255858 0.986228 1.771368 3.224794 2.731477 3.240122 5.668862 6.341780 3.203639 6.186023 2.743272 3.224941 0.000000 4.442566 5.202467 3.916456 1.559182 2.353522 3.555146 3.182495 3.460065 6.526421 7.172688 3.627277 7.028253 3.314889 3.558759 0.965498 0.000000 2.557901 3.082242 2.898398 3.255221 3.244992 0.965969 4.508171 5.325195 4.279396 4.594192 4.510419 5.073406 3.708302 4.341828 2.741590 3.310204 0.000000 2.866201 3.493778 2.853662 2.330285 2.572829 1.558220 3.739694 4.489349 4.753669 5.221884 3.851182 5.458733 3.239941 3.851301 1.768586 2.346627 0.986495 0.000000 1.026350 1.664680 1.623953 3.885778 2.856754 2.098556 5.203011 6.024287 3.099864 3.490589 5.420004 3.773421 2.895613 3.501627 3.253795 3.914137 1.540169 1.991301 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:-1.8839,.1557,.6918;-2.4441,-.0782,-.1197;-1.2768,.951,.4616;2.4838,.0384,-.0246;.6484,1.4685,.3693;-.0757,-1.926,2.0487;3.4044,-.378,-1.4506;4.2744,.0421,-1.4536;-3.3137,-.4206,-1.4002;-4.002,-1.0661,-1.1884;3.5895,-1.326,-1.4723;-3.7888,.3629,-1.7091;-.1695,1.9734,.1491;-.1892,2.7245,.7563;1.8938,.2626,.7332;2.4778,.4792,1.4709;-.0774,-1.599,1.1398;.7088,-1.008,1.0639;-1.2356,-.6144,.8918; 2.0284972 0.7425687 0.7333561 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= 3.32D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315746277078 -459.315746277 1 4.576732804083e+02 -1.651404825411e+03 4.465890434953e+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. 5796 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805422. 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= 2.29D+01 1.13D+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= 7.73D-01 1.56D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.10D-03 1.40D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.33D-05 6.01D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 4.27D-08 1.98D-05. 30 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 4.12D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 2.36D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.048 0.537 61.280 1.254 -0.808 57.767 58.765 0.779 58.096 1.220 -0.725 54.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1342.200S Tue Jul 18 19:24:22 2023 -19.17948 -19.15181 -19.14218 -19.13945 -19.13935 -19.13654 -1.08452 -1.03863 -1.03491 -1.02729 -1.02646 -1.01293 -0.58423 -0.57105 -0.55099 -0.55085 -0.54456 -0.54260 -0.54200 -0.45201 -0.43066 -0.41636 -0.41458 -0.40206 -0.38671 -0.35368 -0.34129 -0.34010 -0.33653 -0.33372 0.00609 0.02744 0.04861 0.05681 0.08001 0.09880 0.10287 0.11367 0.11609 0.12647 0.13211 0.13883 0.14957 0.15392 0.17006 0.17627 0.18096 0.19013 0.19452 0.19681 0.20484 0.21413 0.22016 0.23786 0.24737 0.25444 0.25970 0.27639 0.28263 0.28490 0.29013 0.31970 0.32752 0.34370 0.35030 0.38604 0.44835 0.48157 0.48884 0.49903 0.50339 0.50346 0.51289 0.52264 0.54178 0.57533 0.58538 0.61534 0.64585 0.64661 0.89443 0.91957 0.92447 0.92762 0.92963 0.95929 0.96981 0.98165 0.99341 1.00783 1.01403 1.02366 1.04010 1.04825 1.06802 1.08950 1.09913 1.11206 1.16623 1.17368 1.21789 1.25136 1.26427 1.26915 1.28223 1.28814 1.31610 1.32111 1.33752 1.35510 1.38085 1.40479 1.41752 1.46054 1.47826 1.53840 1.54490 1.57417 1.59978 1.60587 1.61773 1.61974 1.64343 1.66844 1.70539 1.77090 1.82939 1.85679 1.88350 1.96405 1.96627 2.00219 2.01181 2.02971 2.05858 2.08624 2.11329 2.21485 2.23305 2.24771 2.28108 2.34752 2.39295 2.53844 2.55322 2.56194 2.56475 2.58037 2.59333 2.67324 2.68603 2.71878 2.74846 2.78077 2.79040 2.79618 3.07835 3.09475 3.10033 3.10947 3.11255 3.12326 3.13381 3.14225 3.16649 3.17502 3.25629 3.28598 3.28845 3.29371 3.29785 3.31197 3.33672 3.46561 3.66282 3.66545 3.66925 3.70256 3.74349 3.82455 3.85386 3.86482 3.87023 3.89133 3.91490 3.92450 4.94626 4.95521 4.96333 4.96566 5.01961 5.10079 5.34702 5.35363 5.36363 5.39427 5.45792 5.58253 5.58902 5.62167 5.65219 5.66749 5.70643 5.73345 49.82702 49.84921 49.87420 49.87687 49.89391 49.93304 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 -0.680967 0.530116 0.504089 0.458093 0.439928 0.339489 -0.651574 0.330837 -0.648352 0.340121 0.329106 0.338142 -0.737865 0.339136 -0.771973 0.331747 -0.741322 0.442087 0.509162 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.862400 0.008369 0.029911 0.041198 0.017867 0.040255 1.00000 2.89727726e-01 8.16687872e-02 1.32591340e+00 6.30483586e+01 5.37372117e-01 6.12802798e+01 1.25443411e+00 -8.08242933e-01 5.77674461e+01 -16.7500 -0.0016 -0.0015 -0.0009 7.2164 18.0547 21.7198 39.8499 54.4360 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 20.0368 39.7017 54.3290 62.4564 76.5060 110.4668 166.6509 191.1714 193.0981 200.0795 266.6394 269.5781 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-0.000042745 -0.000029985 0.000004798 0.000043906 0.000010934 0.000004845 0.000042020 0.000016418 -0.000009667 0.000055517 0.000085918 0.000004303 -0.000039938 -0.000057835 0.000003703 0.000045487 -0.000098195 0.000023938 -0.000058133 0.000016371 -0.000007815 0.000022269 0.000016724 -0.000018765 0.000060360 0.000021512 -0.000016396 -0.000028558 -0.000034052 -0.000016768 -0.000027619 0.000038487 0.000028151 0.000005776 0.000047662 -0.000006924 -0.000027823 -0.000031301 0.000024212 -0.000045811 -0.000113883 -0.000045194 0.000015470 0.000043086 0.000113344 0.000072188 -0.000006367 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; 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/ CONF5 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 30 287.8303370034 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) -0.0132801125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013415 0.000000 1.026686 1.661184 0.000000 4.427603 4.930120 3.900156 0.000000 2.870612 3.492121 1.995740 2.359843 0.000000 3.073112 3.704806 3.498348 3.835169 3.855836 0.000000 5.730666 6.005438 5.228390 1.747605 3.783723 5.172268 0.000000 6.522366 6.850706 5.942285 2.290985 4.301822 5.921474 0.966170 0.000000 2.598614 1.585286 3.081623 5.976027 4.732675 4.964405 6.718353 7.602380 0.000000 3.084494 2.131947 3.770622 6.681226 5.520588 5.160807 7.442843 8.354467 0.967056 0.000000 6.069366 6.307989 5.710161 2.275966 4.455428 5.117760 0.966207 1.530112 6.962661 7.601218 0.000000 3.071786 2.128144 3.371611 6.502880 5.023040 5.757359 7.235825 8.073637 0.967033 1.535787 7.572831 0.000000 2.556878 3.074801 1.539150 3.288516 0.986136 4.338466 4.567331 5.103678 4.244634 5.070948 5.257884 4.375516 0.000000 3.078156 3.702258 2.101209 3.869026 1.558445 4.828006 5.235351 5.657099 4.929987 5.717322 5.970892 4.961095 0.966070 0.000000 3.779470 4.434049 3.255858 0.986228 1.771368 3.224794 2.731477 3.240122 5.668862 6.341780 3.203639 6.186023 2.743272 3.224941 0.000000 4.442566 5.202467 3.916456 1.559182 2.353522 3.555146 3.182495 3.460065 6.526421 7.172688 3.627277 7.028253 3.314889 3.558759 0.965498 0.000000 2.557901 3.082242 2.898398 3.255221 3.244992 0.965969 4.508171 5.325195 4.279396 4.594192 4.510419 5.073406 3.708302 4.341828 2.741590 3.310204 0.000000 2.866201 3.493778 2.853662 2.330285 2.572829 1.558220 3.739694 4.489349 4.753669 5.221884 3.851182 5.458733 3.239941 3.851301 1.768586 2.346627 0.986495 0.000000 1.026350 1.664680 1.623953 3.885778 2.856754 2.098556 5.203011 6.024287 3.099864 3.490589 5.420004 3.773421 2.895613 3.501627 3.253795 3.914137 1.540169 1.991301 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:-1.8839,.1557,.6918;-2.4441,-.0782,-.1197;-1.2768,.951,.4616;2.4838,.0384,-.0246;.6484,1.4685,.3693;-.0757,-1.926,2.0487;3.4044,-.378,-1.4506;4.2744,.0421,-1.4536;-3.3137,-.4206,-1.4002;-4.002,-1.0661,-1.1884;3.5895,-1.326,-1.4723;-3.7888,.3629,-1.7091;-.1695,1.9734,.1491;-.1892,2.7245,.7563;1.8938,.2626,.7332;2.4778,.4792,1.4709;-.0774,-1.599,1.1398;.7088,-1.008,1.0639;-1.2356,-.6144,.8918; 2.0284972 0.7425687 0.7333561 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= 3.32D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315746277076 -459.315746277 1 4.576732787083e+02 -1.651404825011e+03 4.465890447961e+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. PT44.600S Tue Jul 18 19:24:28 2023 -19.17948 -19.15181 -19.14218 -19.13945 -19.13935 -19.13654 -1.08452 -1.03863 -1.03491 -1.02729 -1.02646 -1.01293 -0.58423 -0.57105 -0.55099 -0.55085 -0.54456 -0.54260 -0.54200 -0.45201 -0.43066 -0.41636 -0.41458 -0.40206 -0.38671 -0.35368 -0.34129 -0.34010 -0.33653 -0.33372 0.00609 0.02744 0.04861 0.05681 0.08001 0.09880 0.10287 0.11367 0.11609 0.12647 0.13211 0.13883 0.14957 0.15392 0.17006 0.17627 0.18096 0.19013 0.19452 0.19681 0.20484 0.21413 0.22016 0.23786 0.24737 0.25444 0.25970 0.27639 0.28263 0.28490 0.29013 0.31970 0.32752 0.34370 0.35030 0.38604 0.44835 0.48157 0.48884 0.49903 0.50339 0.50346 0.51289 0.52264 0.54178 0.57533 0.58538 0.61534 0.64585 0.64661 0.89443 0.91957 0.92447 0.92762 0.92963 0.95929 0.96981 0.98165 0.99341 1.00783 1.01403 1.02366 1.04010 1.04825 1.06802 1.08950 1.09913 1.11206 1.16623 1.17368 1.21789 1.25136 1.26427 1.26915 1.28223 1.28814 1.31610 1.32111 1.33752 1.35510 1.38085 1.40479 1.41752 1.46054 1.47826 1.53840 1.54490 1.57417 1.59978 1.60587 1.61773 1.61974 1.64343 1.66844 1.70539 1.77090 1.82939 1.85679 1.88350 1.96405 1.96627 2.00219 2.01181 2.02971 2.05858 2.08624 2.11329 2.21485 2.23305 2.24771 2.28108 2.34752 2.39295 2.53844 2.55322 2.56194 2.56475 2.58037 2.59333 2.67324 2.68603 2.71878 2.74846 2.78077 2.79040 2.79618 3.07835 3.09475 3.10033 3.10947 3.11255 3.12326 3.13381 3.14225 3.16649 3.17502 3.25629 3.28598 3.28845 3.29371 3.29785 3.31197 3.33672 3.46561 3.66282 3.66545 3.66925 3.70256 3.74349 3.82455 3.85386 3.86482 3.87023 3.89133 3.91490 3.92450 4.94626 4.95521 4.96333 4.96566 5.01961 5.10079 5.34702 5.35363 5.36363 5.39427 5.45792 5.58253 5.58902 5.62167 5.65219 5.66749 5.70643 5.73345 49.82702 49.84921 49.87420 49.87687 49.89391 49.93304 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 -0.680967 0.530116 0.504089 0.458093 0.439928 0.339489 -0.651574 0.330837 -0.648352 0.340121 0.329106 0.338142 -0.737865 0.339136 -0.771973 0.331747 -0.741322 0.442087 0.509162 1.00000 0.7364 0.2076 3.3701 3.4559 23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747 35.3522 -17.1344 -18.2178 -1.7843 7.1357 1.9747 11.7210 13.8429 25.1357 0.8109 -22.6707 -60.2908 5.1173 -7.3800 15.4504 12.6272 -96.5924 -253.2047 -274.9101 6.4381 57.3692 -12.8096 31.9640 33.5339 -29.1356 -181.6568 -165.5886 -62.3714 25.9047 -8.3988 -13.7495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF5 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157463 RMSD=9.769e-10 Dipole=0.3237952,0.2600478,-1.2946777 Quadrupole=26.5200317,-13.5375962,-12.9824355,2.4651873,-3.779183,1.5547781 PG=C01 [X(H13O6)] 0 -1.8630578393 0.0225314049 -0.692478016 0 -2.4445156875 0.0423920568 0.1372943052 0 -1.2595107254 -0.8073245356 -0.65849234 0 2.484476311 -0.0630090131 0.1413648574 0 0.6643957255 -1.3379171608 -0.6528474326 0 -0.0274053482 2.3762202038 -1.4236067632 0 3.3669969949 -0.0294101699 1.6493937939 0 4.2380348184 -0.4392511222 1.5668774995 0 -3.3476499255 0.0480984535 1.4401560094 0 -4.0323638797 0.7286507905 1.3834819557 0 3.5484958956 0.880722003 1.9182312617 0 -3.8280110661 -0.7868329816 1.525574607 0 -0.1573404461 -1.8795032163 -0.5904087612 0 -0.1590209927 -2.4496966338 -1.3702601424 0 1.914818978 -0.0832963224 -0.6634491441 0 2.5181801816 -0.1055149106 -1.4168732167 0 -0.051298321 1.8270783409 -0.6292713205 0 0.7346531148 1.2337201876 -0.6873935984 0 -1.2122537077 0.8158874906 -0.6716532451 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; 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/ CONF5 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 30 287.8303370034 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) -0.0132801125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013415 0.000000 1.026686 1.661184 0.000000 4.427603 4.930120 3.900156 0.000000 2.870612 3.492121 1.995740 2.359843 0.000000 3.073112 3.704806 3.498348 3.835169 3.855836 0.000000 5.730666 6.005438 5.228390 1.747605 3.783723 5.172268 0.000000 6.522366 6.850706 5.942285 2.290985 4.301822 5.921474 0.966170 0.000000 2.598614 1.585286 3.081623 5.976027 4.732675 4.964405 6.718353 7.602380 0.000000 3.084494 2.131947 3.770622 6.681226 5.520588 5.160807 7.442843 8.354467 0.967056 0.000000 6.069366 6.307989 5.710161 2.275966 4.455428 5.117760 0.966207 1.530112 6.962661 7.601218 0.000000 3.071786 2.128144 3.371611 6.502880 5.023040 5.757359 7.235825 8.073637 0.967033 1.535787 7.572831 0.000000 2.556878 3.074801 1.539150 3.288516 0.986136 4.338466 4.567331 5.103678 4.244634 5.070948 5.257884 4.375516 0.000000 3.078156 3.702258 2.101209 3.869026 1.558445 4.828006 5.235351 5.657099 4.929987 5.717322 5.970892 4.961095 0.966070 0.000000 3.779470 4.434049 3.255858 0.986228 1.771368 3.224794 2.731477 3.240122 5.668862 6.341780 3.203639 6.186023 2.743272 3.224941 0.000000 4.442566 5.202467 3.916456 1.559182 2.353522 3.555146 3.182495 3.460065 6.526421 7.172688 3.627277 7.028253 3.314889 3.558759 0.965498 0.000000 2.557901 3.082242 2.898398 3.255221 3.244992 0.965969 4.508171 5.325195 4.279396 4.594192 4.510419 5.073406 3.708302 4.341828 2.741590 3.310204 0.000000 2.866201 3.493778 2.853662 2.330285 2.572829 1.558220 3.739694 4.489349 4.753669 5.221884 3.851182 5.458733 3.239941 3.851301 1.768586 2.346627 0.986495 0.000000 1.026350 1.664680 1.623953 3.885778 2.856754 2.098556 5.203011 6.024287 3.099864 3.490589 5.420004 3.773421 2.895613 3.501627 3.253795 3.914137 1.540169 1.991301 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:-1.8839,.1557,.6918;-2.4441,-.0782,-.1197;-1.2768,.951,.4616;2.4838,.0384,-.0246;.6484,1.4685,.3693;-.0757,-1.926,2.0487;3.4044,-.378,-1.4506;4.2744,.0421,-1.4536;-3.3137,-.4206,-1.4002;-4.002,-1.0661,-1.1884;3.5895,-1.326,-1.4723;-3.7888,.3629,-1.7091;-.1695,1.9734,.1491;-.1892,2.7245,.7563;1.8938,.2626,.7332;2.4778,.4792,1.4709;-.0774,-1.599,1.1398;.7088,-1.008,1.0639;-1.2356,-.6144,.8918; 2.0284972 0.7425687 0.7333561 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= 3.32D-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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315746277076 -459.315746277 1 4.576732787083e+02 -1.651404825011e+03 4.465890447961e+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. PT270.500S Tue Jul 18 19:25:06 2023 -19.17948 -19.15181 -19.14218 -19.13945 -19.13935 -19.13654 -1.08452 -1.03863 -1.03491 -1.02729 -1.02646 -1.01293 -0.58423 -0.57105 -0.55099 -0.55085 -0.54456 -0.54260 -0.54200 -0.45201 -0.43066 -0.41636 -0.41458 -0.40206 -0.38671 -0.35368 -0.34129 -0.34010 -0.33653 -0.33372 0.00609 0.02744 0.04861 0.05681 0.08001 0.09880 0.10287 0.11367 0.11609 0.12647 0.13211 0.13883 0.14957 0.15392 0.17006 0.17627 0.18096 0.19013 0.19452 0.19681 0.20484 0.21413 0.22016 0.23786 0.24737 0.25444 0.25970 0.27639 0.28263 0.28490 0.29013 0.31970 0.32752 0.34370 0.35030 0.38604 0.44835 0.48157 0.48884 0.49903 0.50339 0.50346 0.51289 0.52264 0.54178 0.57533 0.58538 0.61534 0.64585 0.64661 0.89443 0.91957 0.92447 0.92762 0.92963 0.95929 0.96981 0.98165 0.99341 1.00783 1.01403 1.02366 1.04010 1.04825 1.06802 1.08950 1.09913 1.11206 1.16623 1.17368 1.21789 1.25136 1.26427 1.26915 1.28223 1.28814 1.31610 1.32111 1.33752 1.35510 1.38085 1.40479 1.41752 1.46054 1.47826 1.53840 1.54490 1.57417 1.59978 1.60587 1.61773 1.61974 1.64343 1.66844 1.70539 1.77090 1.82939 1.85679 1.88350 1.96405 1.96627 2.00219 2.01181 2.02971 2.05858 2.08624 2.11329 2.21485 2.23305 2.24771 2.28108 2.34752 2.39295 2.53844 2.55322 2.56194 2.56475 2.58037 2.59333 2.67324 2.68603 2.71878 2.74846 2.78077 2.79040 2.79618 3.07835 3.09475 3.10033 3.10947 3.11255 3.12326 3.13381 3.14225 3.16649 3.17502 3.25629 3.28598 3.28845 3.29371 3.29785 3.31197 3.33672 3.46561 3.66282 3.66545 3.66925 3.70256 3.74349 3.82455 3.85386 3.86482 3.87023 3.89133 3.91490 3.92450 4.94626 4.95521 4.96333 4.96566 5.01961 5.10079 5.34702 5.35363 5.36363 5.39427 5.45792 5.58253 5.58902 5.62167 5.65219 5.66749 5.70643 5.73345 49.82702 49.84921 49.87420 49.87687 49.89391 49.93304 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 -0.680967 0.530116 0.504089 0.458093 0.439928 0.339489 -0.651574 0.330837 -0.648352 0.340121 0.329106 0.338142 -0.737865 0.339136 -0.771973 0.331747 -0.741322 0.442087 0.509162 1.00000 0.7364 0.2076 3.3701 3.4559 23.3302 -29.1564 -30.2398 -1.7843 7.1357 1.9747 35.3522 -17.1344 -18.2178 -1.7843 7.1357 1.9747 11.7210 13.8429 25.1357 0.8109 -22.6707 -60.2908 5.1173 -7.3800 15.4504 12.6272 -96.5924 -253.2047 -274.9101 6.4381 57.3692 -12.8096 31.9640 33.5339 -29.1356 -181.6568 -165.5886 -62.3714 25.9047 -8.3988 -13.7495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF5 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157463 RMSD=9.769e-10 Dipole=0.3237952,0.2600478,-1.2946777 Quadrupole=26.5200317,-13.5375962,-12.9824355,2.4651873,-3.779183,1.5547781 PG=C01 [X(H13O6)] 0 -1.8630578393 0.0225314049 -0.692478016 0 -2.4445156875 0.0423920568 0.1372943052 0 -1.2595107254 -0.8073245356 -0.65849234 0 2.484476311 -0.0630090131 0.1413648574 0 0.6643957255 -1.3379171608 -0.6528474326 0 -0.0274053482 2.3762202038 -1.4236067632 0 3.3669969949 -0.0294101699 1.6493937939 0 4.2380348184 -0.4392511222 1.5668774995 0 -3.3476499255 0.0480984535 1.4401560094 0 -4.0323638797 0.7286507905 1.3834819557 0 3.5484958956 0.880722003 1.9182312617 0 -3.8280110661 -0.7868329816 1.525574607 0 -0.1573404461 -1.8795032163 -0.5904087612 0 -0.1590209927 -2.4496966338 -1.3702601424 0 1.914818978 -0.0832963224 -0.6634491441 0 2.5181801816 -0.1055149106 -1.4168732167 0 -0.051298321 1.8270783409 -0.6292713205 0 0.7346531148 1.2337201876 -0.6873935984 0 -1.2122537077 0.8158874906 -0.6716532451 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:-1.8631,.0225,-.6925;-2.4445,.0424,.1373;-1.2595,-.8073,-.6585;2.4845,-.063,.1414;.6644,-1.3379,-.6528;-.0274,2.3762,-1.4236;3.367,-.0294,1.6494;4.238,-.4393,1.5669;-3.3476,.0481,1.4402;-4.0324,.7287,1.3835;3.5485,.8807,1.9182;-3.828,-.7868,1.5256;-.1573,-1.8795,-.5904;-.159,-2.4497,-1.3703;1.9148,-.0833,-.6634;2.5182,-.1055,-1.4169;-.0513,1.8271,-.6293;.7347,1.2337,-.6874;-1.2123,.8159,-.6717; 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/ CONF5 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 30 287.8303370034 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) -0.0132801125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.013415 0.000000 1.026686 1.661184 0.000000 4.427603 4.930120 3.900156 0.000000 2.870612 3.492121 1.995740 2.359843 0.000000 3.073112 3.704806 3.498348 3.835169 3.855836 0.000000 5.730666 6.005438 5.228390 1.747605 3.783723 5.172268 0.000000 6.522366 6.850706 5.942285 2.290985 4.301822 5.921474 0.966170 0.000000 2.598614 1.585286 3.081623 5.976027 4.732675 4.964405 6.718353 7.602380 0.000000 3.084494 2.131947 3.770622 6.681226 5.520588 5.160807 7.442843 8.354467 0.967056 0.000000 6.069366 6.307989 5.710161 2.275966 4.455428 5.117760 0.966207 1.530112 6.962661 7.601218 0.000000 3.071786 2.128144 3.371611 6.502880 5.023040 5.757359 7.235825 8.073637 0.967033 1.535787 7.572831 0.000000 2.556878 3.074801 1.539150 3.288516 0.986136 4.338466 4.567331 5.103678 4.244634 5.070948 5.257884 4.375516 0.000000 3.078156 3.702258 2.101209 3.869026 1.558445 4.828006 5.235351 5.657099 4.929987 5.717322 5.970892 4.961095 0.966070 0.000000 3.779470 4.434049 3.255858 0.986228 1.771368 3.224794 2.731477 3.240122 5.668862 6.341780 3.203639 6.186023 2.743272 3.224941 0.000000 4.442566 5.202467 3.916456 1.559182 2.353522 3.555146 3.182495 3.460065 6.526421 7.172688 3.627277 7.028253 3.314889 3.558759 0.965498 0.000000 2.557901 3.082242 2.898398 3.255221 3.244992 0.965969 4.508171 5.325195 4.279396 4.594192 4.510419 5.073406 3.708302 4.341828 2.741590 3.310204 0.000000 2.866201 3.493778 2.853662 2.330285 2.572829 1.558220 3.739694 4.489349 4.753669 5.221884 3.851182 5.458733 3.239941 3.851301 1.768586 2.346627 0.986495 0.000000 1.026350 1.664680 1.623953 3.885778 2.856754 2.098556 5.203011 6.024287 3.099864 3.490589 5.420004 3.773421 2.895613 3.501627 3.253795 3.914137 1.540169 1.991301 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:-1.8839,.1557,.6918;-2.4441,-.0782,-.1197;-1.2768,.951,.4616;2.4838,.0384,-.0246;.6484,1.4685,.3693;-.0757,-1.926,2.0487;3.4044,-.378,-1.4506;4.2744,.0421,-1.4536;-3.3137,-.4206,-1.4002;-4.002,-1.0661,-1.1884;3.5895,-1.326,-1.4723;-3.7888,.3629,-1.7091;-.1695,1.9734,.1491;-.1892,2.7245,.7563;1.8938,.2626,.7332;2.4778,.4792,1.4709;-.0774,-1.599,1.1398;.7088,-1.008,1.0639;-1.2356,-.6144,.8918; 2.0284972 0.7425687 0.7333561 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= 2.59D-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= 380 380 380 380 380 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.320762620932 -459.332359400791 -0.011596779859 -459.332404755690 -0.000045354899 -459.332413713045 -0.000008957355 -459.332418533937 -0.000004820891 -459.332418571493 -0.000000037557 -459.332418600177 -0.000000028683 -459.332418600213 -0.000000000036 -459.332418600292 -0.000000000079 -459.332418600 9 4.576346896642e+02 -1.651441891334e+03 4.466480278397e+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. PT457S Tue Jul 18 19:26:04 2023 -19.17908 -19.15151 -19.14190 -19.13938 -19.13925 -19.13630 -1.08363 -1.03765 -1.03402 -1.02634 -1.02546 -1.01203 -0.58319 -0.57013 -0.54990 -0.54984 -0.54366 -0.54161 -0.54094 -0.45203 -0.43067 -0.41652 -0.41476 -0.40230 -0.38704 -0.35407 -0.34164 -0.34040 -0.33681 -0.33394 0.00493 0.02646 0.04722 0.05497 0.07838 0.09733 0.10121 0.11132 0.11473 0.12533 0.13102 0.13783 0.14840 0.15307 0.16835 0.17476 0.17946 0.18819 0.19316 0.19429 0.20260 0.21182 0.21852 0.23448 0.24313 0.25059 0.25723 0.27454 0.27888 0.28221 0.28561 0.31354 0.32233 0.33260 0.34149 0.37034 0.42803 0.46049 0.47049 0.47595 0.48256 0.48538 0.49275 0.49896 0.50554 0.51306 0.52719 0.54633 0.56463 0.56866 0.58247 0.59933 0.62957 0.63629 0.65597 0.68955 0.69205 0.70708 0.72207 0.73026 0.73903 0.75314 0.77104 0.78762 0.80346 0.82113 0.82798 0.83582 0.84313 0.84899 0.86653 0.88008 0.88689 0.90788 0.91088 0.93554 0.93844 0.94694 0.95332 0.98052 0.99758 1.00130 1.01182 1.01688 1.02115 1.02490 1.02844 1.06234 1.08134 1.08807 1.10777 1.11385 1.11779 1.12020 1.15094 1.15401 1.16384 1.16545 1.18511 1.20499 1.21250 1.22912 1.23151 1.24609 1.26002 1.28712 1.30394 1.31261 1.32471 1.34522 1.39007 1.40364 1.41939 1.43307 1.45010 1.45302 1.49901 1.52234 1.54606 1.55537 1.56014 1.58354 1.59196 1.61337 1.61657 1.64392 1.66129 1.67884 1.69367 1.70177 1.73194 1.79262 1.81633 1.87233 1.91726 1.95709 1.99297 2.12606 2.17291 2.20505 2.22171 2.24601 2.39857 2.65040 2.67421 2.69180 2.70040 2.73573 2.74142 2.75706 2.79191 2.82924 2.84066 2.88421 2.92754 2.93636 3.05075 3.06002 3.10498 3.11888 3.12711 3.13046 3.20110 3.20420 3.23061 3.24215 3.25708 3.26729 3.29973 3.30395 3.32928 3.33221 3.35970 3.36732 3.40029 3.40109 3.41803 3.44011 3.45707 3.46829 3.48711 3.50968 3.53076 3.55240 3.56945 3.58067 3.65879 3.65996 3.77709 3.79588 3.88252 3.93016 3.95191 3.97127 3.97488 3.99896 4.01413 4.01694 4.02945 4.03941 4.08440 4.12599 4.18537 4.20683 4.22199 4.22346 4.22976 4.30056 4.32660 4.33901 4.37401 4.41710 4.54901 4.55583 4.61866 4.63172 4.64525 4.68396 4.74398 4.75716 4.79924 4.82510 4.86513 4.87801 4.88933 5.02506 5.07715 5.07966 5.08809 5.10335 5.11612 5.13616 5.14210 5.14494 5.17928 5.19706 5.20517 5.21502 5.25714 5.26680 5.29042 5.29268 5.33433 5.36931 5.39074 5.39502 5.40446 5.42167 5.43063 5.44691 5.45551 5.47577 5.52065 5.54341 5.55042 5.56492 5.57033 5.58020 5.58405 5.58662 5.60588 5.66002 5.66934 5.70888 5.70975 5.71917 5.72119 5.74870 5.80582 5.83116 5.88642 5.91604 6.74825 6.75288 6.90573 6.93331 6.95374 6.97100 6.97642 6.98150 6.98835 6.99336 7.02185 7.03171 7.12542 14.36172 14.37017 14.37316 14.37861 14.38215 14.38617 14.38893 14.39388 14.39955 14.40562 14.40898 14.41455 14.42668 14.44570 14.45132 14.46091 14.47386 14.49665 14.63673 14.64239 14.66419 14.66600 14.67705 14.86126 14.87657 15.03917 15.04224 15.04991 15.05037 15.06499 49.94069 49.95463 49.98486 50.00208 50.02583 50.06142 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 -0.856430 0.614289 0.625528 0.511587 0.526717 0.303483 -0.626198 0.306630 -0.637248 0.312465 0.306441 0.311271 -0.826827 0.303199 -0.793087 0.290226 -0.830936 0.530086 0.628803 1.00000 0.5667 0.1921 3.1721 3.2280 22.1469 -28.8330 -30.0105 -1.6072 6.9040 1.8674 34.3791 -16.6008 -17.7783 -1.6072 6.9040 1.8674 10.2772 13.3819 24.4977 0.1723 -21.7892 -58.8848 4.7623 -7.1145 14.9920 12.2850 -125.1956 -250.7776 -273.6208 9.1605 55.9227 -12.9310 31.0571 32.9001 -28.9315 -182.1838 -166.5250 -62.2850 24.8869 -8.2589 -13.0495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF5water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3324186 RMSD=4.951e-09 Dipole=0.2550257,0.2461716,-1.2195339 Quadrupole=25.7893159,-13.1048014,-12.6845145,2.2992072,-3.6727393,1.498121 PG=C01 [X(H13O6)] 0 -1.8630578393 0.0225314049 -0.692478016 0 -2.4445156875 0.0423920568 0.1372943052 0 -1.2595107254 -0.8073245356 -0.65849234 0 2.484476311 -0.0630090131 0.1413648574 0 0.6643957255 -1.3379171608 -0.6528474326 0 -0.0274053482 2.3762202038 -1.4236067632 0 3.3669969949 -0.0294101699 1.6493937939 0 4.2380348184 -0.4392511222 1.5668774995 0 -3.3476499255 0.0480984535 1.4401560094 0 -4.0323638797 0.7286507905 1.3834819557 0 3.5484958956 0.880722003 1.9182312617 0 -3.8280110661 -0.7868329816 1.525574607 0 -0.1573404461 -1.8795032163 -0.5904087612 0 -0.1590209927 -2.4496966338 -1.3702601424 0 1.914818978 -0.0832963224 -0.6634491441 0 2.5181801816 -0.1055149106 -1.4168732167 0 -0.051298321 1.8270783409 -0.6292713205 0 0.7346531148 1.2337201876 -0.6873935984 0 -1.2122537077 0.8158874906 -0.6716532451