Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF81 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2505,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8121,.5305,-1.0107;-3.1482,.7344,-.0159;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141941/Gau-13160.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141941/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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/ CONF81 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4242 1.3946 1.3946 1.4632 1.7017 1.3833 0.9653 0.985 1.0714 0.9653 0.9664 0.9651 0.9696 1.0403 1.0397 1.0398 1.4733 1.4678 1.4731 0.9645 0.9655 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3735 108.1625 109.026 109.8866 107.5654 112.7866 120.1117 118.531 113.3333 108.1955 108.1589 108.016 107.7678 105.6809 108.2255 109.2879 104.1189 104.7783 108.1734 108.6701 104.7268 106.575 108.1483 104.6446 108.4548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.7319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1295 176.2765 178.3675 179.7568 179.2124 178.9139 178.9851 177.225 179.5101 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -54.0062 65.6532 -171.3708 176.77 -54.7976 58.2664 -173.3012 -63.0646 65.3679 37.5613 -77.3337 -66.8037 49.6991 162.8271 -80.6701 -119.9236 -7.411 -3.123 109.3895 -12.491 97.9503 103.0766 -146.4822 170.8774 -76.0915 56.3937 169.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 651.7294702067 23 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= 298 RedAO= T EigKep= 2.26D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 58 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00142 0.00193 0.00272 0.00486 0.00866 0.01343 0.01404 0.01665 0.02150 0.02398 0.02878 0.03243 0.03496 0.03801 0.04391 0.04713 0.05287 0.05370 0.05602 0.06061 0.06380 0.06542 0.07652 0.08164 0.09060 0.10115 0.10593 0.10796 0.11247 0.11917 0.12451 0.12830 0.13627 0.14087 0.14861 0.15258 0.15762 0.16306 0.16574 0.17163 0.19594 0.25023 0.29227 0.34648 0.35320 0.37645 0.40768 0.41395 0.41701 0.46556 0.49889 0.50326 0.53874 0.54288 0.54384 0.54532 0.54652 0.54967 0.55277 0.60515 1.05836 1.52320 -2.46938107e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70432 2.67653 2.69101 2.73322 3.27806 2.74282 1.82588 1.86141 1.98842 1.82698 1.84070 1.82815 1.83455 1.95869 1.95384 1.94464 2.85658 2.84308 2.87263 1.82710 1.83975 1.82790 1.90589 1.86988 1.93988 1.88960 1.88764 1.96974 1.98480 1.98613 1.96210 1.90916 1.90223 1.83933 1.89869 1.83968 1.89498 1.91139 1.76741 1.84167 1.95235 1.94593 1.84519 1.77166 1.93833 1.83826 1.94268 2.88434 3.02775 2.99870 2.98959 3.13512 3.16034 3.12079 3.12410 3.04870 3.13473 -1.16105 0.88176 3.04104 -3.11214 -0.92949 1.07906 -3.02147 -1.01092 1.17173 0.54171 -1.44558 -1.63788 0.38154 2.46329 -1.80047 -1.95693 -0.01564 0.06370 2.00498 0.00409 1.93746 2.00781 -2.34200 2.81080 -1.42855 0.81322 2.85706 0.00008 -0.00000 -0.00001 0.00009 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00003 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00007 -0.00001 0.00004 0.00004 0.00003 -0.00000 -0.00009 0.00005 0.00007 -0.00005 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00016 -0.00007 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00006 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00014 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00000 0.00007 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00009 -0.00026 0.00003 0.00001 -0.00003 -0.00010 -0.00012 0.00012 -0.00007 -0.00012 0.00001 -0.00032 -0.00035 -0.00034 -0.00023 -0.00023 -0.00026 -0.00026 -0.00021 -0.00021 0.00013 0.00019 0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00000 0.00002 0.00005 0.00009 -0.00001 0.00003 -0.00015 -0.00009 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00016 -0.00007 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00006 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00014 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00004 0.00000 0.00007 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00009 -0.00026 0.00003 0.00001 -0.00003 -0.00010 -0.00012 0.00012 -0.00007 -0.00012 0.00001 -0.00032 -0.00035 -0.00034 -0.00023 -0.00023 -0.00026 -0.00026 -0.00021 -0.00021 0.00013 0.00019 0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00000 0.00002 0.00005 0.00009 -0.00001 0.00003 -0.00015 -0.00009 -0.00007 -0.00001 2.70427 2.67654 2.69104 2.73320 3.27822 2.74275 1.82588 1.86140 1.98844 1.82698 1.84071 1.82815 1.83455 1.95868 1.95386 1.94463 2.85656 2.84313 2.87269 1.82710 1.83975 1.82789 1.90591 1.86990 1.93989 1.88956 1.88764 1.96973 1.98493 1.98612 1.96209 1.90917 1.90222 1.83929 1.89870 1.83966 1.89492 1.91139 1.76745 1.84167 1.95241 1.94591 1.84519 1.77169 1.93829 1.83826 1.94276 2.88408 3.02778 2.99871 2.98956 3.13502 3.16022 3.12091 3.12403 3.04857 3.13475 -1.16137 0.88141 3.04070 -3.11237 -0.92972 1.07880 -3.02173 -1.01113 1.17152 0.54183 -1.44539 -1.63785 0.38154 2.46331 -1.80049 -1.95690 -0.01560 0.06370 2.00500 0.00414 1.93755 2.00781 -2.34197 2.81065 -1.42863 0.81315 2.85705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000031 0.000633 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.148736e-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 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4311 1.4164 1.424 1.4464 1.7347 1.4514 0.9662 0.985 1.0522 0.9668 0.9741 0.9674 0.9708 1.0365 1.0339 1.0291 1.5116 1.5045 1.5201 0.9669 0.9736 0.9673 -DE/DX = 0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1997 107.1364 111.1468 108.2659 108.1538 112.8575 113.7205 113.7966 112.4199 109.3867 108.9899 105.3859 108.7869 105.4057 108.5742 109.5143 101.2651 105.5197 111.8612 111.4936 105.7214 101.5089 111.058 105.3247 111.3073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 4 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.2606 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 173.4776 171.813 171.291 179.6291 181.0743 178.8081 178.9975 174.6774 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -66.523 50.5212 174.239 -178.3125 -53.2557 61.8258 -173.1174 -57.9214 67.1354 31.0374 -82.8258 -93.8435 21.8607 141.1364 -103.1594 -112.1237 -0.8961 3.6495 114.8771 0.2343 111.0082 115.0393 -134.1868 161.0468 -81.8497 46.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192854373 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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-.2102,-.7192;-1.0786,-.376,-1.2997;.4287,1.1415,-.4533;.2506,-.9397,.4687;1.2263,-.6396,-1.6817;-2.4551,.24,-.5114;2.5599,-.4976,-1.3431;4.1697,-.8335,1.8163;-1.035,2.6107,.5434;-4.3793,-.0894,2.5451;3.5935,-.412,-1.0743;3.8122,.5305,-1.0107;-3.1482,.7344,-.016;-2.691,1.6099,.3088;3.7161,-.8308,-.1299;-3.4263,.1658,.809;-1.9613,2.8215,.721;-2.1761,3.5278,.1004;3.8415,-1.481,1.1801;2.9443,-1.6818,1.4749;-3.811,-.6329,1.9855;-4.378,-1.3563,1.6915;1.0912,-1.5395,-2.0039; 0.000000 1.424236 0.000000 1.394627 2.300267 0.000000 1.394578 2.282882 2.283199 0.000000 1.463177 2.351176 2.305981 2.380402 0.000000 2.712159 1.701653 3.021942 3.110122 3.961819 0.000000 2.446977 3.640840 2.832095 2.968371 1.383256 5.136767 0.000000 4.741905 6.120710 4.800661 4.145691 4.575709 7.103381 3.561730 0.000000 3.332448 3.509938 2.300965 3.776715 4.541956 2.957943 5.113167 6.369546 0.000000 5.634195 5.075297 5.798426 5.144881 7.042079 3.626707 7.964758 8.612169 4.741464 0.000000 3.406745 4.677717 3.579843 3.719481 2.454501 6.109647 1.071413 2.977398 5.759968 8.761816 0.000000 3.687735 4.982474 3.483096 4.127333 2.916530 6.293815 1.653975 3.159090 5.498876 8.951391 0.969625 0.000000 3.559974 2.676600 3.626434 3.819561 4.878404 0.985015 5.988491 7.704973 2.880805 2.958569 6.919912 7.034036 0.000000 3.576731 3.021700 3.245377 3.895976 4.936324 1.613924 5.894280 7.437163 1.949120 3.277051 6.745079 6.722876 1.039671 0.000000 3.607716 4.956246 3.847260 3.518521 2.940028 6.274997 1.708683 1.998343 5.905087 8.558040 1.040300 1.624201 7.041389 6.870219 0.000000 3.963496 3.201828 4.172076 3.854493 5.338434 1.640795 6.395830 7.727341 3.430242 1.996801 7.290984 7.472584 1.039838 1.695989 7.272427 0.000000 3.998213 3.884141 3.148526 4.370633 5.283264 2.902882 5.976492 7.221272 0.966387 4.200917 6.673408 6.448243 2.511570 1.473280 6.804074 3.034324 0.000000 4.510523 4.290122 3.575803 5.097381 5.667471 3.355867 6.381116 7.888880 1.529566 4.890274 7.084596 6.788109 2.960026 1.996768 7.332726 3.656305 0.964458 0.000000 4.289537 5.619385 4.603511 3.700507 3.966989 6.743126 2.995980 0.965264 6.397440 8.448700 2.507242 2.974261 7.429267 7.279135 1.467830 7.461229 7.238358 7.903514 0.000000 3.801174 5.058391 4.244657 2.969763 3.741922 6.065671 3.080783 1.528950 5.926894 7.570733 2.920968 3.438800 6.721561 6.629607 1.973628 6.666447 6.701690 7.432925 0.965473 0.000000 4.865565 4.280704 5.203004 4.346406 6.230809 2.972390 7.189367 7.985003 4.506337 0.965118 8.014877 8.273057 2.512931 3.015987 7.821207 1.473119 4.117510 4.851648 7.741351 6.855311 0.000000 5.309169 4.560042 5.826065 4.805458 6.580296 3.331445 7.621095 8.564558 5.313248 1.527564 8.490368 8.828383 2.966273 3.681849 8.313112 2.000283 4.923053 5.588766 8.236317 7.332748 0.964936 0.000000 2.047311 2.560810 3.167150 2.679546 0.965283 4.239174 1.918085 4.956685 5.313539 7.260994 2.897703 3.560133 5.205299 5.438007 3.302089 5.588219 5.980036 6.386040 4.207700 3.944102 6.385055 6.603174 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4443,-.2947,-.5832;.6561,-.4511,-1.4738;-.2917,-1.1629,.4975;-.4553,1.0253,-.1334;-1.677,-.6669,-1.2781;2.2498,-.3069,-.8953;-2.8649,-.6524,-.5696;-3.9606,1.5322,2.0214;1.62,-1.5242,1.726;4.5237,2.0639,.6416;-3.7903,-.6184,-.0306;-3.7684,-1.3077,.651;3.1118,-.3101,-.4186;2.9329,-.7967,.4825;-3.8488,.3021,.4505;3.3822,.6759,-.2288;2.5861,-1.5014,1.729;2.8542,-2.4233,1.638;-3.9035,1.6348,1.0633;-3.0422,2.0435,.911;3.7591,2.0718,.0527;4.084,2.471,-.7635;-1.8119,-.1836,-2.1027; 1.2498769 0.3815172 0.3601378 -24.65521 -24.64630 -24.64251 -19.18607 -19.18550 -19.16002 -19.15977 -19.15834 -19.13583 -6.85817 -1.20800 -1.16504 -1.15861 -1.09105 -1.08953 -1.05026 -1.04747 -1.04287 -1.02074 -0.59694 -0.58577 -0.58456 -0.58040 -0.57673 -0.55845 -0.55825 -0.55787 -0.53646 -0.50944 -0.50447 -0.45758 -0.44800 -0.42960 -0.42864 -0.42387 -0.41959 -0.41452 -0.40198 -0.39545 -0.39215 -0.37474 -0.36956 -0.36160 -0.35395 -0.35099 -0.33575 -0.01024 0.00757 0.02238 0.02409 0.04962 0.06843 0.07488 0.08858 0.10668 0.11378 0.11747 0.12464 0.12926 0.13408 0.14343 0.14903 0.15355 0.15820 0.16036 0.16749 0.17161 0.18132 0.18530 0.18978 0.19572 0.20229 0.20371 0.21330 0.22210 0.22776 0.23421 0.24333 0.25773 0.25986 0.26846 0.27639 0.27893 0.28451 0.29198 0.29408 0.29546 0.30342 0.31612 0.32911 0.33842 0.34320 0.34959 0.36032 0.37290 0.38114 0.41433 0.42350 0.43935 0.45344 0.47077 0.48326 0.48378 0.48992 0.49500 0.50634 0.51604 0.52067 0.53359 0.54048 0.54366 0.56389 0.57896 0.60026 0.60386 0.61370 0.61895 0.64907 0.66414 0.74970 0.87991 0.90621 0.91732 0.93123 0.93812 0.94181 0.95094 0.96911 0.97894 0.98557 0.99602 1.01050 1.01337 1.03041 1.03910 1.04905 1.07664 1.08755 1.10143 1.16271 1.16695 1.17546 1.18120 1.22680 1.24681 1.25337 1.27132 1.29461 1.30465 1.32164 1.34063 1.34635 1.35928 1.37093 1.38881 1.39639 1.40484 1.42063 1.43118 1.44187 1.44327 1.45743 1.46407 1.48216 1.48566 1.52791 1.54053 1.55364 1.58133 1.59291 1.61718 1.62368 1.63571 1.64639 1.67056 1.69633 1.72453 1.74432 1.79974 1.83191 1.86199 1.87505 1.90743 1.93863 1.96164 1.97004 1.98280 1.99830 2.01709 2.02149 2.03018 2.03590 2.07011 2.12261 2.13373 2.23921 2.24637 2.28177 2.32115 2.32678 2.35273 2.39513 2.44984 2.55629 2.57587 2.58435 2.59848 2.61815 2.62455 2.64127 2.66196 2.74615 2.78249 2.79681 2.80866 2.81939 3.09160 3.09750 3.12101 3.12522 3.15343 3.17257 3.17785 3.19322 3.25373 3.26408 3.27476 3.28101 3.28300 3.28926 3.29279 3.30573 3.45881 3.49568 3.51880 3.63592 3.63977 3.70904 3.77067 3.78832 3.79844 3.81106 3.82139 3.82729 3.83219 3.83670 3.84356 3.86427 3.87382 3.88092 3.88842 3.91354 3.92099 3.96396 3.97609 4.09701 4.23729 4.26134 4.38143 4.64249 4.66317 4.93244 4.94473 4.96052 5.00896 5.10298 5.11812 5.25723 5.33707 5.35697 5.38313 5.52356 5.57730 5.57858 5.58638 5.68257 5.70879 5.79681 5.85295 6.28614 6.29605 6.36172 6.40361 6.42752 6.48467 6.53208 6.57851 6.62893 14.55854 49.83281 49.84568 49.86621 49.88192 49.89315 49.92928 66.82508 66.83387 66.83826 1-A. 2.3754 1.1898 3.9911 4.7945 17.3783 -42.8135 -47.5979 9.6409 -11.1759 -6.3463 41.7227 -18.4691 -23.2536 9.6409 -11.1759 -6.3463 134.7757 -6.8077 5.5066 50.9519 54.5475 58.8483 -34.1103 13.0117 20.8964 -24.7296 -1464.3376 -439.7608 -338.1269 457.6378 -195.3302 22.5534 -58.5428 -64.5740 6.2749 -228.5769 -329.9618 -110.5036 -40.8281 -21.0244 -22.7673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0362,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; 0.000000 1.431064 0.000000 1.416357 2.321023 0.000000 1.424023 2.297105 2.301788 0.000000 1.446360 2.373462 2.318311 2.391633 0.000000 2.655989 1.734675 3.057946 2.849657 3.953591 0.000000 2.427493 3.685417 2.829205 2.884022 1.451436 5.079652 0.000000 4.040186 5.370030 3.800250 3.370959 4.342551 5.808826 3.495444 0.000000 2.810315 3.230948 1.883856 2.967986 4.072887 2.853706 4.508375 4.088895 0.000000 5.526960 5.127989 5.903939 4.692290 6.837017 3.685524 7.570609 6.758686 4.857123 0.000000 3.315111 4.655579 3.505890 3.498181 2.499584 5.929975 1.052229 3.061006 5.005480 8.128413 0.000000 3.773654 5.106678 3.628260 4.148816 2.993332 6.367892 1.647556 3.317676 5.117173 8.717312 0.970803 0.000000 3.441140 2.698825 3.604934 3.411413 4.818469 0.985013 5.834434 6.066936 2.842394 3.033338 6.609332 7.018856 0.000000 3.348037 2.989303 3.144706 3.294806 4.783081 1.606350 5.610986 5.450704 1.951692 3.321193 6.285991 6.602407 1.033930 0.000000 3.285533 4.693790 3.413689 3.089444 2.892576 5.719607 1.661396 2.064963 4.596577 7.514528 1.036495 1.632450 6.285790 5.888249 0.000000 3.874705 3.228037 4.240327 3.478607 5.229409 1.635533 6.178747 6.136239 3.451147 2.074490 6.900668 7.412694 1.029061 1.684875 6.481278 0.000000 3.562039 3.741505 2.817162 3.513078 4.914819 2.886540 5.407765 4.662691 0.974057 4.269017 5.895641 6.046172 2.539208 1.511637 5.410651 3.065162 0.000000 4.236905 4.323600 3.298640 4.389500 5.525500 3.459966 6.025765 5.347596 1.545180 4.919709 6.510067 6.542707 3.054904 2.075644 6.088748 3.708443 0.966857 0.000000 3.582614 4.914837 3.676547 2.825948 3.740230 5.516221 2.902509 0.966798 4.259183 6.588507 2.531270 3.049713 5.888038 5.418693 1.504493 5.907767 4.879653 5.651089 0.000000 2.849410 4.090326 3.072624 1.915293 3.297446 4.578039 2.842637 1.546795 3.559396 5.693884 2.831353 3.425481 4.941778 4.523250 1.948276 4.942296 4.138577 4.976430 0.973553 0.000000 4.849800 4.349166 5.398896 4.073422 6.104044 3.011232 6.932537 6.528100 4.623176 0.967417 7.561553 8.189954 2.549166 3.050120 7.030538 1.520132 4.190667 4.908867 6.242939 5.309249 0.000000 5.433168 4.740617 6.094876 4.751267 6.612356 3.434601 7.545924 7.400486 5.433852 1.538230 8.232484 8.893916 3.040211 3.738426 7.765118 2.077265 5.013394 5.674041 7.051710 6.113728 0.967281 0.000000 2.022750 2.566518 3.175882 2.686325 0.966215 4.188283 1.992805 4.924777 4.816118 6.940455 2.964816 3.607297 5.105259 5.242310 3.385977 5.401310 5.583443 6.247542 4.190931 3.737095 6.131536 6.530999 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5581,-.8723,-.138;.5309,-1.7607,-.4078;-.6369,-.6423,1.2573;-.2592,.3642,-.778;-1.8151,-1.4405,-.5728;2.0884,-1.0818,-.0581;-2.9561,-.5687,-.3613;-2.2526,2.7272,.566;.7619,.3713,2.0088;4.2157,1.7331,-1.123;-3.7083,.1558,-.2329;-4.1493,.0057,.6189;2.8398,-.5605,.3079;2.437,-.003,1.0798;-3.2114,1.0646,-.1959;3.1891,.0706,-.4261;1.6559,.7336,2.1439;1.9142,.4598,3.0345;-2.2973,2.2568,-.2775;-1.4296,1.8291,-.3873;3.6958,1.0127,-1.5061;4.2961,.5597,-2.1144;-1.7926,-1.7209,-1.4972; 1.1757691 0.4760301 0.4523937 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 9.34552238e-01 4.68091727e-01 1.57022692e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005375694 -0.002029731 -0.006308900 -0.008024972 -0.001351961 -0.003387508 0.000427081 0.009983568 0.002782936 0.000828658 -0.005252186 0.007613768 0.000696595 -0.000888378 -0.001631509 0.000305280 -0.000065328 -0.000453579 -0.000889588 0.000459580 0.000484792 0.001746799 0.001267099 0.001901730 0.003907046 -0.001568747 -0.000523438 -0.000967699 0.001635029 0.002525509 0.001825312 0.000143237 0.000259825 0.000509674 0.000660611 -0.000338853 -0.000065552 -0.000620390 0.000470846 -0.001573062 -0.001778397 -0.000501083 -0.000276526 0.001101374 -0.002610125 0.001361681 0.001449336 -0.002490564 -0.000228236 0.000226195 0.001918940 -0.000987399 0.003079531 -0.001487219 0.000825414 -0.001224295 0.000529242 -0.002701123 -0.001448625 0.000959504 0.000440645 -0.000318571 0.000570591 -0.001018767 -0.002980001 -0.000656882 -0.001516957 -0.000478948 0.000371979 0.009983568 0.002576266 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017237168110 -784.017238278927 -0.000001110817 -784.017238283977 -0.000000005050 -784.017238288464 -0.000000004487 -784.017238288636 -0.000000000173 -784.017238289 5 7.814067786914e+02 -3.204850586164e+03 9.599272518424e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT24225.700S Wed Jun 28 21:02:39 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.017073 -0.471562 -0.462509 -0.441543 -0.845028 0.392767 0.616001 0.334905 0.351556 0.345952 -0.669950 0.364348 -0.660577 0.525980 0.555266 0.559025 -0.624975 0.337258 -0.607754 0.336046 -0.638070 0.345861 0.339931 1.00000 -24.65950 -24.65544 -24.65173 -19.19680 -19.19381 -19.15687 -19.15294 -19.15198 -19.13923 -6.86817 -1.21069 -1.16917 -1.16356 -1.09805 -1.09682 -1.04369 -1.03982 -1.03739 -1.02504 -0.59954 -0.59580 -0.58982 -0.58270 -0.58180 -0.56007 -0.55565 -0.55318 -0.53637 -0.51196 -0.50797 -0.45982 -0.44768 -0.43261 -0.43099 -0.42623 -0.42177 -0.41443 -0.40478 -0.39976 -0.39647 -0.38232 -0.37584 -0.35802 -0.35028 -0.34826 -0.34077 -0.00998 0.01141 0.01969 0.02876 0.05019 0.06751 0.08171 0.09772 0.10501 0.11562 0.11954 0.12359 0.13741 0.13797 0.14155 0.14761 0.15785 0.16205 0.16825 0.17304 0.17557 0.18141 0.18753 0.19306 0.20021 0.20913 0.21277 0.21522 0.22125 0.22857 0.24117 0.25554 0.25805 0.26291 0.27007 0.27158 0.27472 0.28046 0.28875 0.29007 0.30699 0.30935 0.31816 0.32869 0.33668 0.34335 0.35591 0.36093 0.39213 0.39728 0.41441 0.44059 0.45734 0.46510 0.48211 0.48669 0.49126 0.49826 0.50001 0.50926 0.52122 0.52475 0.52905 0.53189 0.54345 0.55406 0.56623 0.57572 0.59288 0.62019 0.64150 0.65756 0.68104 0.73888 0.88131 0.90912 0.92984 0.93611 0.94280 0.95078 0.95310 0.96561 0.97574 0.98731 1.01359 1.01861 1.03213 1.04202 1.05130 1.05695 1.07038 1.09265 1.10813 1.16324 1.16843 1.18624 1.20129 1.21603 1.23939 1.25690 1.27273 1.28956 1.29959 1.31735 1.34571 1.35174 1.36291 1.37854 1.38321 1.38886 1.40045 1.41866 1.43096 1.43629 1.44621 1.44953 1.46984 1.47919 1.49835 1.50376 1.54822 1.57112 1.58455 1.59994 1.60312 1.62357 1.63517 1.64734 1.69490 1.70662 1.75351 1.75678 1.79768 1.82611 1.85319 1.86418 1.90812 1.93364 1.96153 1.96971 1.99583 2.00314 2.01680 2.04426 2.05347 2.10427 2.15176 2.17575 2.18823 2.22202 2.23955 2.26998 2.29947 2.36880 2.37517 2.39490 2.45962 2.55286 2.56149 2.59175 2.61318 2.62242 2.65563 2.67868 2.70043 2.72375 2.76492 2.77645 2.80330 2.80820 3.09694 3.10252 3.11416 3.11710 3.13897 3.15421 3.18735 3.19619 3.20951 3.25597 3.25641 3.27808 3.28198 3.28661 3.31677 3.32688 3.48172 3.48438 3.51305 3.64936 3.65928 3.70536 3.76698 3.79027 3.80397 3.80991 3.81831 3.81899 3.82825 3.83503 3.84290 3.85731 3.87166 3.87972 3.88679 3.90376 3.91207 3.94474 3.95122 4.08739 4.20099 4.23056 4.35584 4.63290 4.65207 4.95059 4.95827 4.96279 5.01269 5.10015 5.10900 5.25983 5.33900 5.35202 5.36828 5.51649 5.57944 5.59843 5.60406 5.65207 5.67477 5.74986 5.75970 6.28489 6.33873 6.37376 6.42251 6.44940 6.51643 6.57599 6.59121 6.61604 14.53280 49.82775 49.83319 49.86591 49.87930 49.89251 49.93154 66.82003 66.83190 66.84942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.952578 -0.448288 -0.445280 -0.432204 -0.775421 0.383040 0.557047 0.328467 0.344246 0.345019 -0.591658 0.371581 -0.606400 0.510096 0.526967 0.554698 -0.656849 0.342779 -0.621203 0.328733 -0.651685 0.347241 0.336494 1.00000 9.85435674e-01 1.34219985e+00 8.68639358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5047 3.4115 2.2079 4.7736 12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396 41.4429 -28.0172 -13.4257 5.1324 -12.2991 7.7396 88.1797 23.9086 26.1548 2.2460 45.6917 -17.0340 35.4375 -6.1719 2.9236 -26.7568 -719.8001 -529.4131 -271.5085 205.5799 -423.3672 9.2567 38.3390 28.3933 25.2847 -330.4585 -212.7157 -162.7020 6.0787 -43.1300 14.2914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172383 9.796E-9 3.715E-5 27.2258063,-11.8793534,-15.3464529,4.9646199,-16.18295,5.2210272 C01 [X(B1F3H13O6)] -0.4662697 0.9730203 1.5371865 0.000028626 0.000044051 0.000165530 -0.000078384 -0.000014073 -0.000059148 -0.000019121 0.000016049 -0.000043066 -0.000007535 -0.000025145 -0.000031369 0.000052136 -0.000031985 -0.000054069 0.000014016 0.000088220 -0.000031156 0.000030841 0.000035992 -0.000041618 -0.000020761 -0.000008148 0.000025089 -0.000004789 -0.000001645 0.000029041 -0.000002968 -0.000019119 -0.000005364 -0.000046170 0.000004036 0.000033771 0.000034744 0.000028186 0.000020017 0.000043311 -0.000070380 0.000023909 -0.000025197 0.000015307 -0.000027984 -0.000003130 -0.000075383 -0.000002204 -0.000018484 -0.000035817 0.000020545 0.000003585 -0.000008093 0.000011407 -0.000010589 -0.000011697 0.000016216 0.000027223 0.000005627 -0.000000645 0.000002836 0.000004491 0.000004069 0.000003099 0.000040472 0.000006816 -0.000009699 -0.000007471 -0.000048632 0.000006412 0.000026523 -0.000011156 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0363,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF81 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0362,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; Optimization basicity/ CONF81 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 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/basicity/water/CONF81/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4311 1.4164 1.424 1.4464 1.7347 1.4514 0.9662 0.985 1.0522 0.9668 0.9741 0.9674 0.9708 1.0365 1.0339 1.0291 1.5116 1.5045 1.5201 0.9669 0.9736 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1997 107.1364 111.1468 108.2659 108.1538 112.8575 113.7205 113.7966 112.4199 109.3867 108.9899 105.3859 108.7869 105.4057 108.5742 109.5143 101.2651 105.5197 111.8612 111.4936 105.7214 101.5089 111.058 105.3247 111.3073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.2606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4776 171.813 171.291 179.6291 181.0743 178.8081 178.9975 174.6774 179.607 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -66.523 50.5212 174.239 -178.3125 -53.2557 61.8258 -173.1174 -57.9214 67.1354 31.0374 -82.8258 -93.8435 21.8607 141.1364 -103.1594 -112.1237 -0.8961 3.6495 114.8771 0.2343 111.0082 115.0393 -134.1868 161.0468 -81.8497 46.5939 163.6974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00070 0.00079 0.00102 0.00124 0.00215 0.00543 0.00752 0.00851 0.01061 0.01158 0.01330 0.01469 0.01956 0.02056 0.02154 0.02216 0.02328 0.02674 0.02749 0.02843 0.03114 0.03393 0.03606 0.03801 0.04060 0.04218 0.04459 0.04767 0.04847 0.04971 0.05074 0.06609 0.07491 0.07925 0.08043 0.08249 0.08643 0.08857 0.08934 0.09809 0.10598 0.13986 0.16625 0.19019 0.24025 0.25898 0.29314 0.31079 0.33988 0.34148 0.35617 0.38513 0.44348 0.48334 0.48656 0.50870 0.52002 0.52105 0.52130 0.52168 0.52214 0.70285 0.74928 Angle between quadratic step and forces= 72.59 degrees. 1 2 3 0.01107813 0.00006838 0.00000000 0.00003378 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70432 2.67653 2.69101 2.73322 3.27806 2.74282 1.82588 1.86141 1.98842 1.82698 1.84070 1.82815 1.83455 1.95869 1.95384 1.94464 2.85658 2.84308 2.87263 1.82710 1.83975 1.82790 1.90589 1.86988 1.93988 1.88960 1.88764 1.96974 1.98480 1.98613 1.96210 1.90916 1.90223 1.83933 1.89869 1.83968 1.89498 1.91139 1.76741 1.84167 1.95235 1.94593 1.84519 1.77166 1.93833 1.83826 1.94268 2.88434 3.02775 2.99870 2.98959 3.13512 3.16034 3.12079 3.12410 3.04870 3.13473 -1.16105 0.88176 3.04104 -3.11214 -0.92949 1.07906 -3.02147 -1.01092 1.17173 0.54171 -1.44558 -1.63788 0.38154 2.46329 -1.80047 -1.95693 -0.01564 0.06370 2.00498 0.00409 1.93746 2.00781 -2.34200 2.81080 -1.42855 0.81322 2.85706 0.00008 -0.00000 -0.00001 0.00009 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00007 -0.00003 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00004 0.00007 -0.00001 0.00004 0.00004 0.00003 -0.00000 -0.00009 0.00005 0.00007 -0.00005 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00002 0.00003 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 -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 0.00000 0.00081 -0.00029 -0.00031 0.00036 -0.00212 0.00045 -0.00002 0.00006 -0.00010 -0.00000 -0.00008 -0.00000 0.00002 -0.00029 -0.00044 0.00038 0.00107 0.00062 -0.00172 -0.00001 -0.00004 0.00005 -0.00022 -0.00032 -0.00036 0.00066 0.00003 0.00022 -0.00246 0.00144 0.00006 -0.00119 0.00055 0.00071 -0.00042 0.00033 0.00109 -0.00003 -0.00103 -0.00004 -0.00085 0.00103 -0.00001 -0.00180 0.00045 0.00009 -0.00177 0.00478 0.00061 -0.00038 -0.00026 0.00200 0.00260 -0.00296 0.00141 0.00275 -0.00050 0.00617 0.00666 0.00650 0.00691 0.00650 0.00737 0.00697 0.00640 0.00599 -0.00214 -0.00325 0.00710 0.00786 0.00731 0.00807 -0.00859 -0.00930 -0.00833 -0.00904 -0.00176 -0.00246 -0.00067 -0.00137 0.00051 -0.00074 -0.00108 -0.00233 0.00081 -0.00029 -0.00031 0.00036 -0.00212 0.00045 -0.00002 0.00006 -0.00010 -0.00000 -0.00008 -0.00000 0.00002 -0.00029 -0.00044 0.00038 0.00107 0.00062 -0.00172 -0.00001 -0.00004 0.00005 -0.00022 -0.00032 -0.00036 0.00066 0.00003 0.00022 -0.00246 0.00144 0.00006 -0.00119 0.00055 0.00071 -0.00042 0.00033 0.00109 -0.00003 -0.00103 -0.00004 -0.00085 0.00103 -0.00001 -0.00180 0.00045 0.00009 -0.00177 0.00478 0.00061 -0.00038 -0.00026 0.00200 0.00260 -0.00296 0.00141 0.00275 -0.00050 0.00617 0.00666 0.00650 0.00691 0.00650 0.00737 0.00697 0.00640 0.00599 -0.00214 -0.00325 0.00710 0.00786 0.00731 0.00807 -0.00859 -0.00930 -0.00833 -0.00904 -0.00176 -0.00246 -0.00067 -0.00137 0.00051 -0.00074 -0.00108 -0.00233 2.70512 2.67624 2.69071 2.73358 3.27594 2.74326 1.82586 1.86147 1.98832 1.82698 1.84062 1.82815 1.83458 1.95840 1.95340 1.94502 2.85765 2.84370 2.87091 1.82709 1.83971 1.82794 1.90567 1.86957 1.93952 1.89025 1.88767 1.96996 1.98233 1.98756 1.96216 1.90796 1.90278 1.84004 1.89827 1.84001 1.89607 1.91135 1.76638 1.84163 1.95150 1.94696 1.84518 1.76987 1.93878 1.83836 1.94091 2.88912 3.02837 2.99832 2.98933 3.13712 3.16294 3.11784 3.12550 3.05144 3.13423 -1.15487 0.88842 3.04754 -3.10524 -0.92299 1.08644 -3.01450 -1.00452 1.17772 0.53957 -1.44883 -1.63078 0.38940 2.47060 -1.79240 -1.96552 -0.02494 0.05537 1.99595 0.00233 1.93500 2.00714 -2.34337 2.81131 -1.42929 0.81214 2.85473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000031 0.048337 0.011090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374993e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 679.5089124925 23 23 23 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) -0.0212387538 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431064 0.000000 1.416357 2.321023 0.000000 1.424023 2.297105 2.301788 0.000000 1.446360 2.373462 2.318311 2.391633 0.000000 2.655989 1.734675 3.057946 2.849657 3.953591 0.000000 2.427493 3.685417 2.829205 2.884022 1.451436 5.079652 0.000000 4.040186 5.370030 3.800250 3.370959 4.342551 5.808826 3.495444 0.000000 2.810315 3.230948 1.883856 2.967986 4.072887 2.853706 4.508375 4.088895 0.000000 5.526960 5.127989 5.903939 4.692290 6.837017 3.685524 7.570609 6.758686 4.857123 0.000000 3.315111 4.655579 3.505890 3.498181 2.499584 5.929975 1.052229 3.061006 5.005480 8.128413 0.000000 3.773654 5.106678 3.628260 4.148816 2.993332 6.367892 1.647556 3.317676 5.117173 8.717312 0.970803 0.000000 3.441140 2.698825 3.604934 3.411413 4.818469 0.985013 5.834434 6.066936 2.842394 3.033338 6.609332 7.018856 0.000000 3.348037 2.989303 3.144706 3.294806 4.783081 1.606350 5.610986 5.450704 1.951692 3.321193 6.285991 6.602407 1.033930 0.000000 3.285533 4.693790 3.413689 3.089444 2.892576 5.719607 1.661396 2.064963 4.596577 7.514528 1.036495 1.632450 6.285790 5.888249 0.000000 3.874705 3.228037 4.240327 3.478607 5.229409 1.635533 6.178747 6.136239 3.451147 2.074490 6.900668 7.412694 1.029061 1.684875 6.481278 0.000000 3.562039 3.741505 2.817162 3.513078 4.914819 2.886540 5.407765 4.662691 0.974057 4.269017 5.895641 6.046172 2.539208 1.511637 5.410651 3.065162 0.000000 4.236905 4.323600 3.298640 4.389500 5.525500 3.459966 6.025765 5.347596 1.545180 4.919709 6.510067 6.542707 3.054904 2.075644 6.088748 3.708443 0.966857 0.000000 3.582614 4.914837 3.676547 2.825948 3.740230 5.516221 2.902509 0.966798 4.259183 6.588507 2.531270 3.049713 5.888038 5.418693 1.504493 5.907767 4.879653 5.651089 0.000000 2.849410 4.090326 3.072624 1.915293 3.297446 4.578039 2.842637 1.546795 3.559396 5.693884 2.831353 3.425481 4.941778 4.523250 1.948276 4.942296 4.138577 4.976430 0.973553 0.000000 4.849800 4.349166 5.398896 4.073422 6.104044 3.011232 6.932537 6.528100 4.623176 0.967417 7.561553 8.189954 2.549166 3.050120 7.030538 1.520132 4.190667 4.908867 6.242939 5.309249 0.000000 5.433168 4.740617 6.094876 4.751267 6.612356 3.434601 7.545924 7.400486 5.433852 1.538230 8.232484 8.893916 3.040211 3.738426 7.765118 2.077265 5.013394 5.674041 7.051710 6.113728 0.967281 0.000000 2.022750 2.566518 3.175882 2.686325 0.966215 4.188283 1.992805 4.924777 4.816118 6.940455 2.964816 3.607297 5.105259 5.242310 3.385977 5.401310 5.583443 6.247542 4.190931 3.737095 6.131536 6.530999 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5581,-.8723,-.138;.5309,-1.7607,-.4078;-.6369,-.6423,1.2573;-.2592,.3642,-.778;-1.8151,-1.4405,-.5728;2.0884,-1.0818,-.0581;-2.9561,-.5687,-.3613;-2.2526,2.7272,.566;.7619,.3713,2.0088;4.2157,1.7331,-1.123;-3.7083,.1558,-.2329;-4.1493,.0057,.6189;2.8398,-.5605,.3079;2.437,-.003,1.0798;-3.2114,1.0646,-.1959;3.1891,.0706,-.4261;1.6559,.7336,2.1439;1.9142,.4598,3.0345;-2.2973,2.2568,-.2775;-1.4296,1.8291,-.3873;3.6958,1.0127,-1.5061;4.2961,.5597,-2.1144;-1.7926,-1.7209,-1.4972; 1.1757691 0.4760301 0.4523937 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017238288635 -784.017238289 1 7.814067319175e+02 -3.204850588214e+03 9.599273006656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.81D+01 9.45D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.50D+00 1.35D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-02 1.55D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.14D-05 7.02D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.00D-07 4.03D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.17D-10 9.71D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-13 3.11D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.065 1.083 78.706 -3.201 2.285 76.660 75.554 0.993 74.680 -3.186 2.865 74.319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3596.100S Wed Jun 28 21:10:12 2023 -24.65950 -24.65544 -24.65173 -19.19680 -19.19381 -19.15687 -19.15293 -19.15198 -19.13923 -6.86817 -1.21069 -1.16917 -1.16356 -1.09805 -1.09682 -1.04369 -1.03982 -1.03739 -1.02504 -0.59954 -0.59580 -0.58982 -0.58270 -0.58180 -0.56007 -0.55565 -0.55318 -0.53637 -0.51196 -0.50797 -0.45982 -0.44768 -0.43261 -0.43099 -0.42623 -0.42177 -0.41443 -0.40478 -0.39976 -0.39647 -0.38232 -0.37584 -0.35802 -0.35028 -0.34826 -0.34077 -0.00998 0.01141 0.01969 0.02876 0.05019 0.06751 0.08172 0.09772 0.10501 0.11562 0.11954 0.12359 0.13741 0.13797 0.14155 0.14761 0.15785 0.16205 0.16825 0.17304 0.17557 0.18141 0.18753 0.19306 0.20021 0.20913 0.21277 0.21522 0.22125 0.22857 0.24117 0.25554 0.25805 0.26291 0.27007 0.27158 0.27472 0.28046 0.28875 0.29007 0.30699 0.30935 0.31816 0.32869 0.33668 0.34335 0.35591 0.36093 0.39213 0.39728 0.41441 0.44059 0.45734 0.46510 0.48211 0.48669 0.49126 0.49826 0.50001 0.50926 0.52122 0.52475 0.52905 0.53189 0.54345 0.55406 0.56623 0.57572 0.59288 0.62019 0.64150 0.65756 0.68104 0.73888 0.88131 0.90912 0.92984 0.93611 0.94280 0.95078 0.95310 0.96561 0.97574 0.98731 1.01359 1.01861 1.03213 1.04202 1.05130 1.05695 1.07038 1.09265 1.10813 1.16324 1.16843 1.18624 1.20129 1.21603 1.23939 1.25690 1.27273 1.28956 1.29959 1.31735 1.34571 1.35174 1.36291 1.37854 1.38321 1.38886 1.40046 1.41866 1.43096 1.43629 1.44621 1.44953 1.46984 1.47919 1.49835 1.50376 1.54822 1.57112 1.58455 1.59994 1.60312 1.62357 1.63517 1.64734 1.69490 1.70662 1.75351 1.75678 1.79768 1.82611 1.85319 1.86418 1.90812 1.93364 1.96153 1.96971 1.99583 2.00315 2.01680 2.04426 2.05347 2.10427 2.15176 2.17575 2.18823 2.22202 2.23955 2.26998 2.29947 2.36880 2.37517 2.39490 2.45962 2.55286 2.56149 2.59175 2.61318 2.62243 2.65563 2.67868 2.70043 2.72375 2.76493 2.77645 2.80330 2.80820 3.09694 3.10252 3.11416 3.11710 3.13897 3.15421 3.18735 3.19619 3.20951 3.25597 3.25641 3.27808 3.28198 3.28661 3.31677 3.32688 3.48172 3.48438 3.51305 3.64936 3.65928 3.70536 3.76698 3.79027 3.80397 3.80991 3.81831 3.81899 3.82825 3.83503 3.84290 3.85731 3.87166 3.87972 3.88679 3.90376 3.91207 3.94474 3.95122 4.08739 4.20099 4.23056 4.35584 4.63290 4.65207 4.95059 4.95827 4.96279 5.01269 5.10015 5.10900 5.25983 5.33900 5.35202 5.36828 5.51649 5.57944 5.59843 5.60406 5.65207 5.67477 5.74986 5.75969 6.28489 6.33873 6.37376 6.42251 6.44940 6.51643 6.57599 6.59121 6.61604 14.53280 49.82775 49.83319 49.86591 49.87930 49.89251 49.93154 66.82003 66.83190 66.84942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.952577 -0.448287 -0.445280 -0.432203 -0.775420 0.383039 0.557047 0.328466 0.344246 0.345019 -0.591658 0.371582 -0.606398 0.510095 0.526968 0.554698 -0.656848 0.342778 -0.621202 0.328733 -0.651684 0.347241 0.336494 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.952577 -0.448287 -0.445280 -0.432203 -0.438926 0.863938 0.841434 0.030176 0.035997 0.040576 1.00000 9.85436466e-01 1.34219978e+00 8.68639221e-01 8.00645575e+01 1.08343204e+00 7.87064220e+01 -3.20145696e+00 2.28514981e+00 7.66597622e+01 -26.1610 -7.7136 0.0008 0.0011 0.0013 18.0465 20.4213 23.4613 38.1407 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 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172383 8.447E-9 3.716E-5 0.1718446 0.1896827 -783.8275556 -783.8266114 -783.8920888 27.2258126,-11.8793569,-15.3464557,4.9646124,-16.1829365,5.2210245 C01 [X(B1F3H13O6)] -0.4662705 0.9730202 1.5371867 2.4101518 -0.0926312 -0.1103618 -0.1727721 2.263245 0.0387767 -0.0552822 0.0356837 2.2888598 -1.4472653 0.0643542 -0.1108911 0.0516081 -0.6054166 -0.0658832 -0.1161396 -0.0782555 -0.7604685 -0.6665622 -0.0797252 0.0447389 -0.0361148 -1.2961733 -0.1502881 0.0606999 -0.1776462 -0.6681267 -0.722033 0.0089104 -0.0221152 0.0108717 -0.711048 0.2349313 -0.0597429 0.2522017 -1.2520761 -1.5811481 0.2266363 0.0537818 0.2370399 -0.847745 -0.1922443 0.0626506 -0.1965359 -1.1266125 0.6885423 -0.1375495 -0.1967236 -0.1764796 0.4403244 0.1338297 -0.2852965 0.1545086 0.682873 1.6362439 0.07304 0.5314695 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-0.000045967 0.000003894 0.000033718 0.000034810 0.000028299 0.000019973 0.000043702 -0.000070547 0.000024097 -0.000025505 0.000015036 -0.000028168 -0.000003213 -0.000075375 -0.000001931 -0.000018409 -0.000035541 0.000020249 0.000003664 -0.000007983 0.000011373 -0.000010552 -0.000011754 0.000016244 0.000027141 0.000005893 -0.000000715 0.000003026 0.000004489 0.000004172 0.000002933 0.000040375 0.000006893 -0.000009585 -0.000007393 -0.000048576 0.000006425 0.000026608 -0.000011127 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0363,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0362,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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/ CONF81 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 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 308 A 298 A 298 464 308 46 46 679.5089124925 23 23 23 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) -0.0212387538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431064 0.000000 1.416357 2.321023 0.000000 1.424023 2.297105 2.301788 0.000000 1.446360 2.373462 2.318311 2.391633 0.000000 2.655989 1.734675 3.057946 2.849657 3.953591 0.000000 2.427493 3.685417 2.829205 2.884022 1.451436 5.079652 0.000000 4.040186 5.370030 3.800250 3.370959 4.342551 5.808826 3.495444 0.000000 2.810315 3.230948 1.883856 2.967986 4.072887 2.853706 4.508375 4.088895 0.000000 5.526960 5.127989 5.903939 4.692290 6.837017 3.685524 7.570609 6.758686 4.857123 0.000000 3.315111 4.655579 3.505890 3.498181 2.499584 5.929975 1.052229 3.061006 5.005480 8.128413 0.000000 3.773654 5.106678 3.628260 4.148816 2.993332 6.367892 1.647556 3.317676 5.117173 8.717312 0.970803 0.000000 3.441140 2.698825 3.604934 3.411413 4.818469 0.985013 5.834434 6.066936 2.842394 3.033338 6.609332 7.018856 0.000000 3.348037 2.989303 3.144706 3.294806 4.783081 1.606350 5.610986 5.450704 1.951692 3.321193 6.285991 6.602407 1.033930 0.000000 3.285533 4.693790 3.413689 3.089444 2.892576 5.719607 1.661396 2.064963 4.596577 7.514528 1.036495 1.632450 6.285790 5.888249 0.000000 3.874705 3.228037 4.240327 3.478607 5.229409 1.635533 6.178747 6.136239 3.451147 2.074490 6.900668 7.412694 1.029061 1.684875 6.481278 0.000000 3.562039 3.741505 2.817162 3.513078 4.914819 2.886540 5.407765 4.662691 0.974057 4.269017 5.895641 6.046172 2.539208 1.511637 5.410651 3.065162 0.000000 4.236905 4.323600 3.298640 4.389500 5.525500 3.459966 6.025765 5.347596 1.545180 4.919709 6.510067 6.542707 3.054904 2.075644 6.088748 3.708443 0.966857 0.000000 3.582614 4.914837 3.676547 2.825948 3.740230 5.516221 2.902509 0.966798 4.259183 6.588507 2.531270 3.049713 5.888038 5.418693 1.504493 5.907767 4.879653 5.651089 0.000000 2.849410 4.090326 3.072624 1.915293 3.297446 4.578039 2.842637 1.546795 3.559396 5.693884 2.831353 3.425481 4.941778 4.523250 1.948276 4.942296 4.138577 4.976430 0.973553 0.000000 4.849800 4.349166 5.398896 4.073422 6.104044 3.011232 6.932537 6.528100 4.623176 0.967417 7.561553 8.189954 2.549166 3.050120 7.030538 1.520132 4.190667 4.908867 6.242939 5.309249 0.000000 5.433168 4.740617 6.094876 4.751267 6.612356 3.434601 7.545924 7.400486 5.433852 1.538230 8.232484 8.893916 3.040211 3.738426 7.765118 2.077265 5.013394 5.674041 7.051710 6.113728 0.967281 0.000000 2.022750 2.566518 3.175882 2.686325 0.966215 4.188283 1.992805 4.924777 4.816118 6.940455 2.964816 3.607297 5.105259 5.242310 3.385977 5.401310 5.583443 6.247542 4.190931 3.737095 6.131536 6.530999 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5581,-.8723,-.138;.5309,-1.7607,-.4078;-.6369,-.6423,1.2573;-.2592,.3642,-.778;-1.8151,-1.4405,-.5728;2.0884,-1.0818,-.0581;-2.9561,-.5687,-.3613;-2.2526,2.7272,.566;.7619,.3713,2.0088;4.2157,1.7331,-1.123;-3.7083,.1558,-.2329;-4.1493,.0057,.6189;2.8398,-.5605,.3079;2.437,-.003,1.0798;-3.2114,1.0646,-.1959;3.1891,.0706,-.4261;1.6559,.7336,2.1439;1.9142,.4598,3.0345;-2.2973,2.2568,-.2775;-1.4296,1.8291,-.3873;3.6958,1.0127,-1.5061;4.2961,.5597,-2.1144;-1.7926,-1.7209,-1.4972; 1.1757691 0.4760301 0.4523937 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017238288644 -784.017238288635 0.000000000009 -784.017238289 2 7.814067607203e+02 -3.204850636069e+03 9.599273197186e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT103.500S Wed Jun 28 21:10:25 2023 -24.65950 -24.65544 -24.65173 -19.19680 -19.19381 -19.15687 -19.15294 -19.15198 -19.13923 -6.86817 -1.21069 -1.16917 -1.16356 -1.09805 -1.09682 -1.04369 -1.03982 -1.03739 -1.02504 -0.59954 -0.59580 -0.58982 -0.58270 -0.58180 -0.56007 -0.55565 -0.55318 -0.53637 -0.51196 -0.50797 -0.45982 -0.44768 -0.43261 -0.43099 -0.42623 -0.42177 -0.41443 -0.40478 -0.39976 -0.39647 -0.38232 -0.37584 -0.35802 -0.35028 -0.34826 -0.34077 -0.00998 0.01141 0.01969 0.02876 0.05019 0.06751 0.08172 0.09772 0.10501 0.11562 0.11954 0.12359 0.13741 0.13797 0.14155 0.14761 0.15785 0.16205 0.16825 0.17304 0.17557 0.18141 0.18753 0.19306 0.20021 0.20913 0.21277 0.21522 0.22125 0.22857 0.24117 0.25554 0.25805 0.26291 0.27007 0.27158 0.27472 0.28046 0.28875 0.29007 0.30699 0.30935 0.31816 0.32869 0.33668 0.34335 0.35591 0.36093 0.39213 0.39728 0.41441 0.44059 0.45734 0.46510 0.48211 0.48669 0.49126 0.49826 0.50001 0.50926 0.52122 0.52475 0.52905 0.53189 0.54345 0.55406 0.56623 0.57572 0.59288 0.62019 0.64150 0.65756 0.68104 0.73888 0.88131 0.90912 0.92984 0.93611 0.94280 0.95078 0.95310 0.96561 0.97574 0.98731 1.01359 1.01861 1.03213 1.04202 1.05130 1.05695 1.07038 1.09265 1.10813 1.16324 1.16843 1.18624 1.20129 1.21603 1.23939 1.25690 1.27273 1.28956 1.29959 1.31735 1.34571 1.35174 1.36291 1.37854 1.38321 1.38886 1.40046 1.41866 1.43096 1.43629 1.44621 1.44953 1.46984 1.47919 1.49835 1.50376 1.54822 1.57112 1.58455 1.59994 1.60312 1.62357 1.63517 1.64734 1.69490 1.70662 1.75351 1.75678 1.79768 1.82611 1.85319 1.86418 1.90812 1.93364 1.96153 1.96971 1.99583 2.00314 2.01680 2.04426 2.05347 2.10427 2.15176 2.17575 2.18823 2.22202 2.23955 2.26998 2.29947 2.36880 2.37517 2.39490 2.45962 2.55286 2.56149 2.59175 2.61318 2.62243 2.65563 2.67868 2.70043 2.72375 2.76492 2.77645 2.80330 2.80820 3.09694 3.10252 3.11416 3.11710 3.13897 3.15421 3.18735 3.19619 3.20951 3.25597 3.25641 3.27808 3.28198 3.28661 3.31677 3.32688 3.48172 3.48438 3.51305 3.64936 3.65928 3.70536 3.76698 3.79027 3.80397 3.80991 3.81831 3.81899 3.82825 3.83503 3.84290 3.85731 3.87166 3.87972 3.88679 3.90376 3.91207 3.94474 3.95122 4.08739 4.20099 4.23056 4.35584 4.63290 4.65207 4.95059 4.95827 4.96279 5.01269 5.10015 5.10900 5.25983 5.33900 5.35202 5.36828 5.51649 5.57944 5.59843 5.60406 5.65207 5.67477 5.74986 5.75970 6.28489 6.33873 6.37376 6.42251 6.44940 6.51643 6.57599 6.59121 6.61604 14.53280 49.82775 49.83319 49.86591 49.87930 49.89251 49.93154 66.82003 66.83190 66.84942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.952577 -0.448288 -0.445280 -0.432204 -0.775421 0.383040 0.557047 0.328466 0.344246 0.345019 -0.591658 0.371581 -0.606399 0.510095 0.526968 0.554698 -0.656849 0.342778 -0.621202 0.328733 -0.651684 0.347241 0.336494 1.00000 2.5047 3.4115 2.2079 4.7736 12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396 41.4429 -28.0172 -13.4257 5.1324 -12.2991 7.7396 88.1797 23.9086 26.1547 2.2460 45.6917 -17.0340 35.4375 -6.1719 2.9236 -26.7568 -719.8005 -529.4133 -271.5086 205.5797 -423.3671 9.2567 38.3390 28.3933 25.2847 -330.4586 -212.7158 -162.7020 6.0787 -43.1300 14.2914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF81 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172383 RMSD=6.903e-09 Dipole=-0.46627,0.9730204,1.5371865 Quadrupole=27.2258096,-11.879355,-15.3464546,4.9646169,-16.1829442,5.2210263 PG=C01 [X(B1F3H13O6)] 0 0.2108632643 -0.1701351632 -1.0636437801 0 -1.1014343204 -0.2765503531 -1.6244419 0 0.5347935844 1.1980407424 -0.8926713531 0 0.1690619574 -0.7828352098 0.2211493604 0 1.2008220241 -0.761969265 -1.9363821935 0 -2.3601933236 0.2698299945 -0.563267733 0 2.5505644416 -0.7201104295 -1.4043022355 0 2.8817275369 0.2428259619 1.9395296351 0 -0.4293054734 2.1159331298 0.4403325125 0 -3.7836667572 -0.5411531841 2.7381133906 0 3.4787793008 -0.7056257162 -0.9089308236 0 3.9740675438 0.0809621425 -1.1889796375 0 -2.8892728702 0.7258879148 0.131237269 0 -2.2526156511 1.4276779279 0.5449629818 0 3.2515482536 -0.6158967809 0.0983613124 0 -3.1531149301 0.036250177 0.8480029314 0 -1.1679232424 2.3650048102 1.0244500966 0 -1.3677533148 3.2864212057 0.8102705932 0 2.6857690535 -0.5915591207 1.4922049571 0 1.7289295326 -0.5765385244 1.3132126217 0 -3.5308112428 -0.9797802156 1.9137556216 0 -4.3061352322 -1.4943685415 1.6497388036 0 0.9805174265 -1.6703848386 -2.1809622442 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0362,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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/ CONF81 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 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 308 A 298 A 298 464 308 46 46 679.5089124925 23 23 23 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) -0.0212387538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431064 0.000000 1.416357 2.321023 0.000000 1.424023 2.297105 2.301788 0.000000 1.446360 2.373462 2.318311 2.391633 0.000000 2.655989 1.734675 3.057946 2.849657 3.953591 0.000000 2.427493 3.685417 2.829205 2.884022 1.451436 5.079652 0.000000 4.040186 5.370030 3.800250 3.370959 4.342551 5.808826 3.495444 0.000000 2.810315 3.230948 1.883856 2.967986 4.072887 2.853706 4.508375 4.088895 0.000000 5.526960 5.127989 5.903939 4.692290 6.837017 3.685524 7.570609 6.758686 4.857123 0.000000 3.315111 4.655579 3.505890 3.498181 2.499584 5.929975 1.052229 3.061006 5.005480 8.128413 0.000000 3.773654 5.106678 3.628260 4.148816 2.993332 6.367892 1.647556 3.317676 5.117173 8.717312 0.970803 0.000000 3.441140 2.698825 3.604934 3.411413 4.818469 0.985013 5.834434 6.066936 2.842394 3.033338 6.609332 7.018856 0.000000 3.348037 2.989303 3.144706 3.294806 4.783081 1.606350 5.610986 5.450704 1.951692 3.321193 6.285991 6.602407 1.033930 0.000000 3.285533 4.693790 3.413689 3.089444 2.892576 5.719607 1.661396 2.064963 4.596577 7.514528 1.036495 1.632450 6.285790 5.888249 0.000000 3.874705 3.228037 4.240327 3.478607 5.229409 1.635533 6.178747 6.136239 3.451147 2.074490 6.900668 7.412694 1.029061 1.684875 6.481278 0.000000 3.562039 3.741505 2.817162 3.513078 4.914819 2.886540 5.407765 4.662691 0.974057 4.269017 5.895641 6.046172 2.539208 1.511637 5.410651 3.065162 0.000000 4.236905 4.323600 3.298640 4.389500 5.525500 3.459966 6.025765 5.347596 1.545180 4.919709 6.510067 6.542707 3.054904 2.075644 6.088748 3.708443 0.966857 0.000000 3.582614 4.914837 3.676547 2.825948 3.740230 5.516221 2.902509 0.966798 4.259183 6.588507 2.531270 3.049713 5.888038 5.418693 1.504493 5.907767 4.879653 5.651089 0.000000 2.849410 4.090326 3.072624 1.915293 3.297446 4.578039 2.842637 1.546795 3.559396 5.693884 2.831353 3.425481 4.941778 4.523250 1.948276 4.942296 4.138577 4.976430 0.973553 0.000000 4.849800 4.349166 5.398896 4.073422 6.104044 3.011232 6.932537 6.528100 4.623176 0.967417 7.561553 8.189954 2.549166 3.050120 7.030538 1.520132 4.190667 4.908867 6.242939 5.309249 0.000000 5.433168 4.740617 6.094876 4.751267 6.612356 3.434601 7.545924 7.400486 5.433852 1.538230 8.232484 8.893916 3.040211 3.738426 7.765118 2.077265 5.013394 5.674041 7.051710 6.113728 0.967281 0.000000 2.022750 2.566518 3.175882 2.686325 0.966215 4.188283 1.992805 4.924777 4.816118 6.940455 2.964816 3.607297 5.105259 5.242310 3.385977 5.401310 5.583443 6.247542 4.190931 3.737095 6.131536 6.530999 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5581,-.8723,-.138;.5309,-1.7607,-.4078;-.6369,-.6423,1.2573;-.2592,.3642,-.778;-1.8151,-1.4405,-.5728;2.0884,-1.0818,-.0581;-2.9561,-.5687,-.3613;-2.2526,2.7272,.566;.7619,.3713,2.0088;4.2157,1.7331,-1.123;-3.7083,.1558,-.2329;-4.1493,.0057,.6189;2.8398,-.5605,.3079;2.437,-.003,1.0798;-3.2114,1.0646,-.1959;3.1891,.0706,-.4261;1.6559,.7336,2.1439;1.9142,.4598,3.0345;-2.2973,2.2568,-.2775;-1.4296,1.8291,-.3873;3.6958,1.0127,-1.5061;4.2961,.5597,-2.1144;-1.7926,-1.7209,-1.4972; 1.1757691 0.4760301 0.4523937 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017238288644 -784.017238288655 -0.000000000011 -784.017238289 2 7.814067607203e+02 -3.204850636069e+03 9.599273197186e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1038S Wed Jun 28 21:12:52 2023 -24.65950 -24.65544 -24.65173 -19.19680 -19.19381 -19.15687 -19.15294 -19.15198 -19.13923 -6.86817 -1.21069 -1.16917 -1.16356 -1.09805 -1.09682 -1.04369 -1.03982 -1.03739 -1.02504 -0.59954 -0.59580 -0.58982 -0.58270 -0.58180 -0.56007 -0.55565 -0.55318 -0.53637 -0.51196 -0.50797 -0.45982 -0.44768 -0.43261 -0.43099 -0.42623 -0.42177 -0.41443 -0.40478 -0.39976 -0.39647 -0.38232 -0.37584 -0.35802 -0.35028 -0.34826 -0.34077 -0.00998 0.01141 0.01969 0.02876 0.05019 0.06751 0.08172 0.09772 0.10501 0.11562 0.11954 0.12359 0.13741 0.13797 0.14155 0.14761 0.15785 0.16205 0.16825 0.17304 0.17557 0.18141 0.18753 0.19306 0.20021 0.20913 0.21277 0.21522 0.22125 0.22857 0.24117 0.25554 0.25805 0.26291 0.27007 0.27158 0.27472 0.28046 0.28875 0.29007 0.30699 0.30935 0.31816 0.32869 0.33668 0.34335 0.35591 0.36093 0.39213 0.39728 0.41441 0.44059 0.45734 0.46510 0.48211 0.48669 0.49126 0.49826 0.50001 0.50926 0.52122 0.52475 0.52905 0.53189 0.54345 0.55406 0.56623 0.57572 0.59288 0.62019 0.64150 0.65756 0.68104 0.73888 0.88131 0.90912 0.92984 0.93611 0.94280 0.95078 0.95310 0.96561 0.97574 0.98731 1.01359 1.01861 1.03213 1.04202 1.05130 1.05695 1.07038 1.09265 1.10813 1.16324 1.16843 1.18624 1.20129 1.21603 1.23939 1.25690 1.27273 1.28956 1.29959 1.31735 1.34571 1.35174 1.36291 1.37854 1.38321 1.38886 1.40046 1.41866 1.43096 1.43629 1.44621 1.44953 1.46984 1.47919 1.49835 1.50376 1.54822 1.57112 1.58455 1.59994 1.60312 1.62357 1.63517 1.64734 1.69490 1.70662 1.75351 1.75678 1.79768 1.82611 1.85319 1.86418 1.90812 1.93364 1.96153 1.96971 1.99583 2.00314 2.01680 2.04426 2.05347 2.10427 2.15176 2.17575 2.18823 2.22202 2.23955 2.26998 2.29947 2.36880 2.37517 2.39490 2.45962 2.55286 2.56149 2.59175 2.61318 2.62243 2.65563 2.67868 2.70043 2.72375 2.76492 2.77645 2.80330 2.80820 3.09694 3.10252 3.11416 3.11710 3.13897 3.15421 3.18735 3.19619 3.20951 3.25597 3.25641 3.27808 3.28198 3.28661 3.31677 3.32688 3.48172 3.48438 3.51305 3.64936 3.65928 3.70536 3.76698 3.79027 3.80397 3.80991 3.81831 3.81899 3.82825 3.83503 3.84290 3.85731 3.87166 3.87972 3.88679 3.90376 3.91207 3.94474 3.95122 4.08739 4.20099 4.23056 4.35584 4.63290 4.65207 4.95059 4.95827 4.96279 5.01269 5.10015 5.10900 5.25983 5.33900 5.35202 5.36828 5.51649 5.57944 5.59843 5.60406 5.65207 5.67477 5.74986 5.75970 6.28489 6.33873 6.37376 6.42251 6.44940 6.51643 6.57599 6.59121 6.61604 14.53280 49.82775 49.83319 49.86591 49.87930 49.89251 49.93154 66.82003 66.83190 66.84942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.952577 -0.448288 -0.445280 -0.432204 -0.775421 0.383040 0.557047 0.328466 0.344246 0.345019 -0.591658 0.371581 -0.606399 0.510095 0.526968 0.554698 -0.656849 0.342778 -0.621202 0.328733 -0.651684 0.347241 0.336494 1.00000 2.5047 3.4115 2.2079 4.7736 12.0244 -57.4357 -42.8442 5.1324 -12.2991 7.7396 41.4429 -28.0172 -13.4257 5.1324 -12.2991 7.7396 88.1797 23.9086 26.1547 2.2460 45.6917 -17.0340 35.4375 -6.1719 2.9236 -26.7568 -719.8005 -529.4133 -271.5086 205.5797 -423.3671 9.2567 38.3390 28.3933 25.2847 -330.4586 -212.7158 -162.7020 6.0787 -43.1300 14.2914 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF81 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172383 RMSD=6.903e-09 Dipole=-0.46627,0.9730204,1.5371865 Quadrupole=27.2258096,-11.879355,-15.3464546,4.9646169,-16.1829442,5.2210263 PG=C01 [X(B1F3H13O6)] 0 0.2108632643 -0.1701351632 -1.0636437801 0 -1.1014343204 -0.2765503531 -1.6244419 0 0.5347935844 1.1980407424 -0.8926713531 0 0.1690619574 -0.7828352098 0.2211493604 0 1.2008220241 -0.761969265 -1.9363821935 0 -2.3601933236 0.2698299945 -0.563267733 0 2.5505644416 -0.7201104295 -1.4043022355 0 2.8817275369 0.2428259619 1.9395296351 0 -0.4293054734 2.1159331298 0.4403325125 0 -3.7836667572 -0.5411531841 2.7381133906 0 3.4787793008 -0.7056257162 -0.9089308236 0 3.9740675438 0.0809621425 -1.1889796375 0 -2.8892728702 0.7258879148 0.131237269 0 -2.2526156511 1.4276779279 0.5449629818 0 3.2515482536 -0.6158967809 0.0983613124 0 -3.1531149301 0.036250177 0.8480029314 0 -1.1679232424 2.3650048102 1.0244500966 0 -1.3677533148 3.2864212057 0.8102705932 0 2.6857690535 -0.5915591207 1.4922049571 0 1.7289295326 -0.5765385244 1.3132126217 0 -3.5308112428 -0.9797802156 1.9137556216 0 -4.3061352322 -1.4943685415 1.6497388036 0 0.9805174265 -1.6703848386 -2.1809622442 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2109,-.1701,-1.0636;-1.1014,-.2766,-1.6244;.5348,1.198,-.8927;.1691,-.7828,.2211;1.2008,-.762,-1.9364;-2.3602,.2698,-.5633;2.5506,-.7201,-1.4043;2.8817,.2428,1.9395;-.4293,2.1159,.4403;-3.7837,-.5412,2.7381;3.4788,-.7056,-.9089;3.9741,.081,-1.189;-2.8893,.7259,.1312;-2.2526,1.4277,.545;3.2515,-.6159,.0984;-3.1531,.0362,.848;-1.1679,2.365,1.0245;-1.3678,3.2864,.8103;2.6858,-.5916,1.4922;1.7289,-.5765,1.3132;-3.5308,-.9798,1.9138;-4.3061,-1.4944,1.6497;.9805,-1.6704,-2.181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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/ CONF81 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 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 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 567 A 507 A 507 723 567 46 46 679.5089124925 23 23 23 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) -0.0212387538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431064 0.000000 1.416357 2.321023 0.000000 1.424023 2.297105 2.301788 0.000000 1.446360 2.373462 2.318311 2.391633 0.000000 2.655989 1.734675 3.057946 2.849657 3.953591 0.000000 2.427493 3.685417 2.829205 2.884022 1.451436 5.079652 0.000000 4.040186 5.370030 3.800250 3.370959 4.342551 5.808826 3.495444 0.000000 2.810315 3.230948 1.883856 2.967986 4.072887 2.853706 4.508375 4.088895 0.000000 5.526960 5.127989 5.903939 4.692290 6.837017 3.685524 7.570609 6.758686 4.857123 0.000000 3.315111 4.655579 3.505890 3.498181 2.499584 5.929975 1.052229 3.061006 5.005480 8.128413 0.000000 3.773654 5.106678 3.628260 4.148816 2.993332 6.367892 1.647556 3.317676 5.117173 8.717312 0.970803 0.000000 3.441140 2.698825 3.604934 3.411413 4.818469 0.985013 5.834434 6.066936 2.842394 3.033338 6.609332 7.018856 0.000000 3.348037 2.989303 3.144706 3.294806 4.783081 1.606350 5.610986 5.450704 1.951692 3.321193 6.285991 6.602407 1.033930 0.000000 3.285533 4.693790 3.413689 3.089444 2.892576 5.719607 1.661396 2.064963 4.596577 7.514528 1.036495 1.632450 6.285790 5.888249 0.000000 3.874705 3.228037 4.240327 3.478607 5.229409 1.635533 6.178747 6.136239 3.451147 2.074490 6.900668 7.412694 1.029061 1.684875 6.481278 0.000000 3.562039 3.741505 2.817162 3.513078 4.914819 2.886540 5.407765 4.662691 0.974057 4.269017 5.895641 6.046172 2.539208 1.511637 5.410651 3.065162 0.000000 4.236905 4.323600 3.298640 4.389500 5.525500 3.459966 6.025765 5.347596 1.545180 4.919709 6.510067 6.542707 3.054904 2.075644 6.088748 3.708443 0.966857 0.000000 3.582614 4.914837 3.676547 2.825948 3.740230 5.516221 2.902509 0.966798 4.259183 6.588507 2.531270 3.049713 5.888038 5.418693 1.504493 5.907767 4.879653 5.651089 0.000000 2.849410 4.090326 3.072624 1.915293 3.297446 4.578039 2.842637 1.546795 3.559396 5.693884 2.831353 3.425481 4.941778 4.523250 1.948276 4.942296 4.138577 4.976430 0.973553 0.000000 4.849800 4.349166 5.398896 4.073422 6.104044 3.011232 6.932537 6.528100 4.623176 0.967417 7.561553 8.189954 2.549166 3.050120 7.030538 1.520132 4.190667 4.908867 6.242939 5.309249 0.000000 5.433168 4.740617 6.094876 4.751267 6.612356 3.434601 7.545924 7.400486 5.433852 1.538230 8.232484 8.893916 3.040211 3.738426 7.765118 2.077265 5.013394 5.674041 7.051710 6.113728 0.967281 0.000000 2.022750 2.566518 3.175882 2.686325 0.966215 4.188283 1.992805 4.924777 4.816118 6.940455 2.964816 3.607297 5.105259 5.242310 3.385977 5.401310 5.583443 6.247542 4.190931 3.737095 6.131536 6.530999 0.000000 BF3H13O6(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 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5581,-.8723,-.138;.5309,-1.7607,-.4078;-.6369,-.6423,1.2573;-.2592,.3642,-.778;-1.8151,-1.4405,-.5728;2.0884,-1.0818,-.0581;-2.9561,-.5687,-.3613;-2.2526,2.7272,.566;.7619,.3713,2.0088;4.2157,1.7331,-1.123;-3.7083,.1558,-.2329;-4.1493,.0057,.6189;2.8398,-.5605,.3079;2.437,-.003,1.0798;-3.2114,1.0646,-.1959;3.1891,.0706,-.4261;1.6559,.7336,2.1439;1.9142,.4598,3.0345;-2.2973,2.2568,-.2775;-1.4296,1.8291,-.3873;3.6958,1.0127,-1.5061;4.2961,.5597,-2.1144;-1.7926,-1.7209,-1.4972; 1.1757691 0.4760301 0.4523937 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= 507 RedAO= T EigKep= 5.80D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 560 560 560 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022219016740 -784.055733988888 -0.033514972148 -784.055884866912 -0.000150878024 -784.056039360674 -0.000154493762 -784.056046951936 -0.000007591262 -784.056047742448 -0.000000790512 -784.056047762824 -0.000000020376 -784.056047770566 -0.000000007741 -784.056047770606 -0.000000000040 -784.056047771 9 7.812942490844e+02 -3.205047265337e+03 9.601976511405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1300.100S Wed Jun 28 21:15:35 2023 -24.65764 -24.65343 -24.64967 -19.19621 -19.19315 -19.15655 -19.15262 -19.15166 -19.13748 -6.85804 -1.20688 -1.16614 -1.16052 -1.09688 -1.09567 -1.04261 -1.03856 -1.03616 -1.02242 -0.59763 -0.59420 -0.58816 -0.58075 -0.58036 -0.55834 -0.55448 -0.55177 -0.53354 -0.50898 -0.50494 -0.45898 -0.44708 -0.43192 -0.42978 -0.42576 -0.42145 -0.41385 -0.40452 -0.39909 -0.39579 -0.38147 -0.37474 -0.35830 -0.35043 -0.34840 -0.34018 -0.01089 0.01096 0.01893 0.02791 0.04878 0.06547 0.07916 0.09536 0.10227 0.11279 0.11636 0.11893 0.13404 0.13585 0.13913 0.14462 0.15477 0.16012 0.16526 0.16810 0.17286 0.17731 0.18418 0.18745 0.19705 0.20575 0.20618 0.20936 0.21819 0.22277 0.23188 0.24543 0.24792 0.25647 0.26252 0.26619 0.27116 0.27221 0.27672 0.28582 0.28986 0.30276 0.30639 0.31372 0.32490 0.32817 0.34408 0.35515 0.37586 0.37717 0.39171 0.40181 0.41385 0.43177 0.43373 0.45953 0.46419 0.46748 0.47536 0.48346 0.48468 0.49828 0.50520 0.50789 0.51280 0.51995 0.53199 0.53953 0.54498 0.55325 0.55881 0.57905 0.58985 0.60432 0.60460 0.61439 0.63167 0.63337 0.64463 0.65713 0.68093 0.69030 0.70767 0.71772 0.72161 0.74363 0.76397 0.78082 0.78618 0.79991 0.80465 0.82082 0.82145 0.83307 0.84263 0.84892 0.86859 0.87288 0.88118 0.90320 0.90611 0.92624 0.93274 0.94343 0.95172 0.96150 0.97690 0.98526 1.00119 1.00697 1.00932 1.01619 1.02215 1.03922 1.04427 1.05161 1.06917 1.08550 1.08680 1.10130 1.11374 1.12243 1.13444 1.14122 1.14582 1.16469 1.16628 1.16773 1.17565 1.19101 1.20588 1.20909 1.22084 1.22922 1.23690 1.24911 1.26194 1.27368 1.27883 1.29389 1.30038 1.30745 1.31802 1.33199 1.34057 1.34496 1.35570 1.36497 1.37750 1.39386 1.41074 1.42580 1.43416 1.44328 1.44815 1.46345 1.47612 1.48470 1.48901 1.49867 1.51459 1.52761 1.53224 1.54840 1.55738 1.57366 1.58752 1.61187 1.61772 1.62596 1.64704 1.65466 1.65892 1.66961 1.67973 1.68455 1.70499 1.72141 1.72966 1.74979 1.78831 1.79410 1.81072 1.84270 1.85964 1.87978 1.91511 1.92449 1.93885 1.96217 1.98126 2.02759 2.04818 2.09010 2.17852 2.19213 2.22369 2.23114 2.24484 2.26397 2.28736 2.31429 2.35193 2.42658 2.49587 2.52883 2.59394 2.65872 2.67381 2.69639 2.71035 2.71515 2.74647 2.77429 2.78307 2.79300 2.80743 2.81680 2.85002 2.90443 2.90838 2.93781 2.97521 2.99782 3.06228 3.11160 3.12255 3.14136 3.15554 3.17359 3.18609 3.20841 3.22624 3.28101 3.29597 3.30616 3.31688 3.32368 3.33043 3.36200 3.36723 3.38125 3.40758 3.43380 3.43850 3.44303 3.45099 3.46179 3.46836 3.49250 3.51852 3.52659 3.53969 3.55880 3.62336 3.66106 3.70889 3.74819 3.75424 3.83101 3.87553 3.88285 3.90484 3.95884 3.97712 4.00921 4.02414 4.03031 4.04961 4.07185 4.09213 4.10487 4.14557 4.15835 4.18049 4.21685 4.22004 4.29932 4.30197 4.31469 4.32909 4.36156 4.40499 4.53851 4.54327 4.59124 4.60496 4.63619 4.64877 4.65511 4.67446 4.69142 4.71615 4.73340 4.74086 4.75634 4.76917 4.78491 4.81881 4.82782 4.85039 4.86151 4.88561 4.89302 4.91292 4.91995 4.93052 4.95135 4.96283 5.00912 5.02024 5.04203 5.04909 5.06012 5.07911 5.09073 5.10699 5.13579 5.13800 5.15169 5.15320 5.16717 5.17958 5.20333 5.21965 5.22343 5.23776 5.26870 5.27908 5.28591 5.29460 5.30832 5.36106 5.37492 5.39161 5.39975 5.40720 5.42237 5.43899 5.44429 5.48437 5.49525 5.52313 5.57108 5.58099 5.58618 5.60826 5.61343 5.63236 5.64116 5.65698 5.68120 5.71711 5.72198 5.73541 5.74226 5.75991 5.78836 5.84072 5.88612 5.93097 5.93960 6.15703 6.39404 6.46541 6.47358 6.51174 6.56783 6.59936 6.64457 6.65195 6.65418 6.66422 6.69212 6.69914 6.70518 6.71324 6.73986 6.76006 6.78122 6.79296 6.81315 6.84805 6.88144 6.92828 6.94478 6.96718 6.97273 6.98171 7.00656 7.01778 7.04443 7.06731 7.07838 7.09506 7.13295 7.15745 7.21963 7.31489 7.35605 7.37908 7.43996 7.46641 7.65766 8.05404 8.06624 14.35595 14.36169 14.37612 14.37842 14.38215 14.38834 14.39276 14.39321 14.40469 14.41207 14.41424 14.41999 14.44075 14.44668 14.46675 14.47408 14.49324 14.53037 14.64318 14.66136 14.66470 14.67707 14.81328 14.82120 14.90619 14.92919 14.96707 15.04286 15.04610 15.04933 16.03481 19.33591 19.34798 19.34970 19.37360 19.39518 19.40459 19.42223 19.42873 19.46304 19.51738 19.52521 19.54632 19.57739 19.62491 19.63938 49.93907 49.95939 49.98897 50.02698 50.02957 50.16116 66.97991 67.05206 67.06451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.286573 -0.467210 -0.481937 -0.459145 -1.079748 0.410272 0.706335 0.294145 0.394843 0.313846 -0.686334 0.307244 -0.759949 0.640845 0.647494 0.676787 -0.723368 0.305176 -0.681403 0.374389 -0.645464 0.316602 0.310008 1.00000 2.4161 3.4551 2.0593 4.6922 12.3312 -56.7136 -42.6679 4.8984 -11.7859 7.5151 41.3480 -27.6968 -13.6511 4.8984 -11.7859 7.5151 83.4728 24.0523 25.3093 1.8246 45.6380 -17.1472 35.0352 -5.7415 2.6779 -25.6565 -718.8417 -525.1273 -272.9189 197.4598 -410.4430 6.9951 37.2401 28.6323 24.9946 -326.9883 -211.9316 -161.5035 5.2311 -40.8071 14.0078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF81 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0560478 RMSD=7.615e-09 Dipole=-0.436285,0.9101426,1.5456891 Quadrupole=27.1540867,-11.9371147,-15.216972,4.544073,-15.954941,5.1366055 PG=C01 [X(B1F3H13O6)] 0 0.2108632643 -0.1701351632 -1.0636437801 0 -1.1014343204 -0.2765503531 -1.6244419 0 0.5347935844 1.1980407424 -0.8926713531 0 0.1690619574 -0.7828352098 0.2211493604 0 1.2008220241 -0.761969265 -1.9363821935 0 -2.3601933236 0.2698299945 -0.563267733 0 2.5505644416 -0.7201104295 -1.4043022355 0 2.8817275369 0.2428259619 1.9395296351 0 -0.4293054734 2.1159331298 0.4403325125 0 -3.7836667572 -0.5411531841 2.7381133906 0 3.4787793008 -0.7056257162 -0.9089308236 0 3.9740675438 0.0809621425 -1.1889796375 0 -2.8892728702 0.7258879148 0.131237269 0 -2.2526156511 1.4276779279 0.5449629818 0 3.2515482536 -0.6158967809 0.0983613124 0 -3.1531149301 0.036250177 0.8480029314 0 -1.1679232424 2.3650048102 1.0244500966 0 -1.3677533148 3.2864212057 0.8102705932 0 2.6857690535 -0.5915591207 1.4922049571 0 1.7289295326 -0.5765385244 1.3132126217 0 -3.5308112428 -0.9797802156 1.9137556216 0 -4.3061352322 -1.4943685415 1.6497388036 0 0.9805174265 -1.6703848386 -2.1809622442