Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF37 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:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2614,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141321/Gau-10760.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141321/" 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/ CONF37 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 1.4298 1.3966 1.3911 1.459 1.6953 1.3922 0.9648 0.9857 1.0667 0.9652 0.9659 0.9654 0.9692 1.0415 1.0392 1.0396 1.474 1.4653 1.4722 0.9653 0.9652 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 107.8921 108.8757 110.2732 110.1102 111.2669 108.3976 115.4145 123.4586 113.4953 110.073 107.8717 108.7087 107.6866 105.758 107.0857 108.5811 105.0939 104.5465 108.1725 108.59 104.8189 106.7882 107.4368 104.7246 108.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5013 176.9071 178.6794 179.3908 184.2505 181.684 179.6564 180.2943 179.4318 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 -62.1011 57.3852 176.1925 -83.3783 54.0018 156.9376 -65.6823 35.7205 173.1006 60.9803 -51.8009 -133.0696 -16.9141 87.6639 -156.1806 110.5656 -1.8222 -133.0872 114.525 -29.1737 81.5795 84.7119 -164.5348 26.2962 -86.5709 -87.2232 159.9097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 662.2915085147 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= 2.13D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 33 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00236 0.00373 0.00416 0.00659 0.00812 0.01151 0.01931 0.02443 0.02856 0.03026 0.03357 0.03850 0.03916 0.04216 0.04534 0.04780 0.05106 0.05480 0.05979 0.06115 0.06556 0.06864 0.07365 0.08037 0.09678 0.10053 0.11066 0.11448 0.11659 0.12583 0.13020 0.13542 0.14628 0.14741 0.15084 0.16023 0.16100 0.16318 0.17099 0.18314 0.22812 0.25059 0.33256 0.35472 0.38656 0.38879 0.39895 0.41759 0.44607 0.46594 0.50620 0.52140 0.53568 0.54325 0.54443 0.54508 0.54584 0.54739 0.56236 0.60695 0.87133 1.50755 -7.28957617e-08 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 2.70918 2.67836 2.68803 2.73199 3.33844 2.71623 1.82525 1.86087 1.99343 1.82737 1.83937 1.83620 1.83411 1.95331 1.95741 1.95133 2.84967 2.85305 2.87025 1.82700 1.83448 1.82726 1.88507 1.88926 1.94977 1.90327 1.94732 1.88795 2.02835 2.06539 1.96694 1.94104 1.90439 1.85158 1.89405 1.82618 1.82386 1.86901 1.74898 1.84573 1.95311 1.95152 1.84374 1.77985 1.76374 1.84128 1.95493 2.86629 3.06581 2.98493 2.99497 2.98967 3.43490 3.12243 3.16145 3.16142 3.11013 -0.99145 1.06697 -3.13934 -1.24566 1.06094 2.92543 -1.05116 0.83199 3.13859 0.88553 -0.99875 -2.37567 -0.34751 1.59691 -2.65813 1.98299 0.04294 -2.28373 2.05941 -0.44311 1.48567 1.44763 -2.90678 0.53443 -1.39802 -1.35816 2.99258 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00013 -0.00012 -0.00005 -0.00009 -0.00078 0.00007 0.00001 0.00006 -0.00008 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00015 -0.00000 -0.00052 -0.00018 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00010 -0.00002 0.00001 0.00007 0.00007 -0.00005 0.00019 -0.00008 0.00022 0.00014 -0.00001 0.00021 -0.00011 -0.00007 -0.00014 0.00007 0.00001 0.00020 0.00016 0.00003 0.00032 -0.00014 -0.00002 0.00029 0.00028 -0.00006 0.00015 -0.00019 -0.00016 -0.00037 0.00026 -0.00001 -0.00023 -0.00028 -0.00000 -0.00006 -0.00005 -0.00001 0.00045 -0.00000 0.00045 -0.00011 0.00035 -0.00023 -0.00010 -0.00036 -0.00013 -0.00077 -0.00054 0.00002 -0.00018 0.00028 0.00009 0.00045 0.00058 0.00033 0.00046 -0.00024 -0.00024 -0.00000 0.00000 0.00001 0.00006 0.00005 -0.00005 -0.00020 0.00011 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00007 -0.00001 0.00013 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00009 0.00001 -0.00004 0.00012 -0.00014 0.00010 0.00004 0.00001 -0.00001 0.00002 0.00007 0.00008 -0.00001 -0.00003 -0.00011 0.00002 0.00011 -0.00008 -0.00006 0.00005 0.00001 -0.00011 -0.00001 -0.00011 -0.00007 0.00029 0.00008 0.00004 0.00003 0.00005 0.00020 0.00030 0.00020 0.00030 0.00021 0.00031 0.00014 0.00011 0.00026 0.00015 0.00016 0.00005 -0.00011 -0.00014 -0.00023 -0.00025 0.00001 0.00004 0.00011 0.00014 0.00004 0.00007 -0.00006 -0.00004 0.00014 -0.00005 0.00000 -0.00014 -0.00098 0.00018 0.00001 0.00005 -0.00010 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00017 -0.00004 -0.00059 -0.00019 0.00019 0.00000 -0.00002 0.00000 -0.00003 -0.00012 0.00001 0.00001 0.00005 0.00008 -0.00005 0.00017 0.00001 0.00024 0.00010 0.00011 0.00007 -0.00001 -0.00003 -0.00013 0.00006 0.00003 0.00028 0.00025 0.00001 0.00029 -0.00024 -0.00000 0.00039 0.00020 -0.00012 0.00020 -0.00019 -0.00027 -0.00038 0.00015 -0.00009 0.00006 -0.00020 0.00004 -0.00003 -0.00000 0.00019 0.00075 0.00019 0.00075 0.00010 0.00066 -0.00009 0.00000 -0.00010 0.00002 -0.00061 -0.00049 -0.00010 -0.00031 0.00005 -0.00016 0.00046 0.00062 0.00044 0.00060 -0.00020 -0.00017 -0.00006 -0.00003 2.70931 2.67830 2.68804 2.73186 3.33746 2.71641 1.82526 1.86092 1.99333 1.82736 1.83936 1.83621 1.83410 1.95333 1.95759 1.95129 2.84908 2.85286 2.87044 1.82701 1.83446 1.82726 1.88504 1.88914 1.94979 1.90328 1.94736 1.88803 2.02831 2.06556 1.96695 1.94128 1.90449 1.85168 1.89412 1.82616 1.82383 1.86887 1.74904 1.84576 1.95339 1.95177 1.84376 1.78013 1.76349 1.84128 1.95532 2.86649 3.06569 2.98513 2.99478 2.98940 3.43451 3.12258 3.16136 3.16147 3.10993 -0.99140 1.06694 -3.13934 -1.24547 1.06170 2.92562 -1.05040 0.83209 3.13926 0.88544 -0.99875 -2.37577 -0.34750 1.59629 -2.65862 1.98289 0.04262 -2.28367 2.05925 -0.44265 1.48629 1.44807 -2.90618 0.53423 -1.39819 -1.35822 2.99254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.001401 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.529002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 1.4336 1.4173 1.4224 1.4457 1.7666 1.4374 0.9659 0.9847 1.0549 0.967 0.9734 0.9717 0.9706 1.0336 1.0358 1.0326 1.508 1.5098 1.5189 0.9668 0.9708 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.0066 108.2469 111.7137 109.0492 111.5731 108.1717 116.2159 118.3382 112.6973 111.2133 109.1137 106.0875 108.5213 104.6323 104.4993 107.0862 100.2093 105.7526 111.9052 111.8137 105.6386 101.9777 101.0548 105.4976 112.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6578 171.0241 171.599 171.2956 196.8051 178.9019 181.1375 181.1358 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 -56.8057 61.1328 -179.8711 -71.3711 60.7875 167.6146 -60.2269 47.6696 179.8282 50.7372 -57.2241 -136.1158 -19.9111 91.4959 -152.2994 113.6167 2.46 -130.8478 117.9955 -25.3885 85.1225 82.943 -166.5461 30.6208 -80.1005 -77.8168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197347039 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:.54,.7357,-.5911;-.4962,-.0013,-1.2448;.1129,2.0597,-.4684;.7586,.1851,.6675;1.7808,.6484,-1.3537;-1.9734,-.0712,-.4159;2.6699,-.4182,-1.2535;2.5256,-3.337,.7157;-2.2615,2.9055,.0046;-1.2395,-.5122,2.5765;3.3738,-1.2154,-1.1704;4.2568,-.8249,-1.0854;-2.7821,.0563,.133;-2.9654,1.0792,.1321;3.1766,-1.7454,-.2958;-2.5432,-.2366,1.1015;-3.1503,2.5414,.1058;-3.6022,2.7729,-.7151;2.8759,-2.467,.9435;2.1387,-2.0061,1.3627;-2.1916,-.6353,2.4744;-2.3272,-1.5858,2.5664;1.6847,.914,-2.2763; 0.000000 1.429827 0.000000 1.396576 2.285127 0.000000 1.391066 2.294866 2.285042 0.000000 1.459008 2.370397 2.357386 2.311899 0.000000 2.645576 1.695312 2.982673 2.950127 3.935892 0.000000 2.511350 3.193468 3.646209 2.776248 1.392240 4.730996 0.000000 4.715663 4.909376 6.028917 3.940786 4.552044 5.673345 3.523948 0.000000 3.593199 3.623076 2.564528 4.118378 4.824840 3.020022 6.078528 7.898781 0.000000 3.841604 3.926348 4.208983 2.850106 5.090787 3.112466 5.473750 5.061429 4.397755 0.000000 3.488966 4.056671 4.674681 3.489806 2.458695 5.520055 1.066709 2.962827 7.079464 5.984733 0.000000 4.061301 4.826454 5.086571 4.041035 2.893653 6.311202 1.646758 3.542851 7.588903 6.611865 0.969217 0.000000 3.467335 2.669633 3.571650 3.583138 4.835372 0.985652 5.645524 6.326560 2.899263 2.945071 6.419588 7.197679 0.000000 3.595730 3.026634 3.286102 3.867123 4.991985 1.614882 5.993286 7.070703 1.961455 3.389171 6.866427 7.567584 1.039222 0.000000 3.632443 4.175167 4.888218 3.240586 2.966111 5.416613 1.713289 1.995073 7.161952 5.410461 1.041523 1.624045 6.239856 6.773920 0.000000 3.649201 3.122632 3.846155 3.356813 5.050578 1.629267 5.723270 5.954312 3.340020 1.987752 6.413324 7.167172 1.039647 1.688015 6.078238 0.000000 4.167108 3.915835 3.348235 4.598637 5.479910 2.912527 6.669508 8.194113 0.965905 4.368071 7.635875 8.222904 2.512372 1.474049 7.652953 3.012852 0.000000 4.617731 4.198095 3.790993 5.255968 5.822163 3.291144 7.057794 8.770886 1.527440 5.216275 8.048506 8.651282 2.961791 1.998021 8.157383 3.671404 0.965271 0.000000 4.250756 4.715906 5.488064 3.404818 4.022753 5.577056 3.011157 0.965160 7.492545 4.839906 2.506646 2.952934 6.247946 6.881518 1.465293 5.862281 7.880437 8.495521 0.000000 3.726997 4.214391 4.897686 2.681265 3.814866 4.880221 3.106119 1.529582 6.732746 3.888149 2.926978 3.445903 5.475391 6.089809 1.973736 5.011959 7.087542 7.753348 0.965179 0.000000 4.328816 4.136280 4.608043 3.555500 5.664111 2.952870 6.130157 5.713475 4.317689 0.965407 6.677943 7.368140 2.511785 3.004103 6.141960 1.472199 4.076850 4.876390 5.601626 4.676181 0.000000 4.855900 4.515337 5.334187 4.032820 6.101972 3.363482 6.397326 5.480963 5.170965 1.528234 6.826571 7.567210 2.970634 3.665396 6.205561 2.003182 4.874968 5.602908 5.521068 4.644336 0.964455 0.000000 2.044991 2.580334 2.655525 3.170943 0.964818 4.220597 1.947118 5.265918 4.974028 5.842509 2.934282 3.325246 5.147107 5.239440 3.635939 5.532514 5.630337 5.817584 4.818397 4.687708 6.324157 6.767224 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:.2781,-.9176,-.1477;-.2677,-.6702,1.1505;-.6609,-1.6522,-.875;.5209,.3009,-.7734;1.542,-1.6378,-.0359;-1.6909,.2505,1.1781;2.7629,-1.013,.2038;3.536,2.3947,.66;-3.2152,-1.4314,-.814;-1.2714,2.512,-.9188;3.7098,-.548,.3621;4.3375,-.9284,-.2708;-2.5506,.7081,1.0262;-3.1301,.0445,.4751;3.6227,.4679,.1498;-2.3528,1.5424,.4383;-3.8852,-.9369,-.3246;-4.2714,-1.5837,.2789;3.4683,1.8916,-.1608;2.5566,2.0161,-.4522;-2.0674,2.7113,-.4101;-1.8182,3.4521,.1549;1.4779,-2.4491,.4823; 1.1524434 0.4710186 0.3736579 -24.65397 -24.64450 -24.64208 -19.18731 -19.18573 -19.16038 -19.15983 -19.15926 -19.13428 -6.85703 -1.20670 -1.16312 -1.15788 -1.09173 -1.09055 -1.05057 -1.04797 -1.04323 -1.01957 -0.59453 -0.58578 -0.58454 -0.58251 -0.57515 -0.55990 -0.55928 -0.55828 -0.53586 -0.50899 -0.50291 -0.45784 -0.45036 -0.43135 -0.42889 -0.42172 -0.41743 -0.41085 -0.40414 -0.39635 -0.38966 -0.37364 -0.36755 -0.35986 -0.35697 -0.35110 -0.33534 -0.01116 0.00899 0.01418 0.03436 0.04588 0.06368 0.08673 0.09697 0.10167 0.10862 0.11330 0.12455 0.13573 0.13786 0.14286 0.14877 0.15270 0.15598 0.16051 0.16755 0.17333 0.17764 0.18860 0.19077 0.19626 0.20329 0.21410 0.22250 0.22335 0.22899 0.23944 0.24641 0.25625 0.26345 0.27121 0.27523 0.28046 0.28422 0.28758 0.29601 0.30357 0.30684 0.33041 0.33484 0.34065 0.35016 0.35873 0.36970 0.38067 0.39542 0.40994 0.41737 0.43467 0.45139 0.47132 0.48135 0.48554 0.49220 0.50212 0.50811 0.51607 0.52570 0.52873 0.54180 0.55059 0.56894 0.58420 0.59188 0.60772 0.61583 0.63899 0.65835 0.67148 0.75620 0.89281 0.89538 0.91282 0.91803 0.93078 0.93741 0.95571 0.97055 0.98371 0.99047 0.99928 1.00857 1.01468 1.01970 1.02996 1.04985 1.06727 1.08321 1.10152 1.15605 1.17735 1.18536 1.20523 1.22633 1.25025 1.26646 1.27604 1.29080 1.30042 1.30865 1.32381 1.34501 1.36027 1.38236 1.38919 1.41340 1.42169 1.42737 1.43490 1.44559 1.45141 1.46065 1.46543 1.48076 1.49845 1.52065 1.54377 1.56218 1.59009 1.61697 1.63022 1.64117 1.64312 1.66720 1.67728 1.68464 1.68807 1.76075 1.80587 1.82781 1.84405 1.85732 1.91489 1.94824 1.95350 1.97382 1.98491 1.99054 2.01813 2.03026 2.04131 2.05778 2.07908 2.12366 2.19826 2.23218 2.26418 2.30749 2.30832 2.33854 2.35390 2.39647 2.46064 2.54310 2.57676 2.58770 2.59357 2.61338 2.61596 2.63044 2.66086 2.74595 2.76168 2.77149 2.81622 2.84468 3.10057 3.10980 3.13021 3.13776 3.15921 3.16653 3.17596 3.18968 3.24860 3.26390 3.27001 3.27545 3.28164 3.28647 3.29439 3.29704 3.46753 3.49517 3.50834 3.64064 3.68081 3.68434 3.77118 3.78971 3.80010 3.81052 3.82297 3.83152 3.83324 3.83976 3.85667 3.87200 3.87405 3.87816 3.88788 3.90099 3.91905 3.96729 3.97729 4.09811 4.24050 4.25610 4.38910 4.64710 4.66618 4.93225 4.94278 4.95945 5.00954 5.07433 5.13147 5.26409 5.32951 5.35745 5.38854 5.52571 5.57876 5.58203 5.58453 5.68315 5.70427 5.79430 5.85592 6.29227 6.30749 6.38539 6.41624 6.45115 6.46271 6.53109 6.58843 6.61032 14.56282 49.83375 49.84063 49.86825 49.88428 49.89464 49.92821 66.83053 66.83357 66.84397 1-A. 3.7142 3.6445 2.9572 5.9852 -8.3567 -27.3654 -63.0567 5.3330 -3.0678 1.4083 24.5696 5.5608 -30.1305 5.3330 -3.0678 1.4083 84.2616 50.1914 -2.3291 1.0995 -54.2675 25.2331 2.6695 5.2449 24.6244 12.2535 -1489.8322 -502.9552 -206.2870 123.4964 -111.6789 -0.2327 22.7300 6.2839 -0.1633 -315.7052 -408.5047 -160.3441 66.9411 14.0625 19.1466 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; 0.000000 1.433635 0.000000 1.417326 2.306591 0.000000 1.422447 2.314239 2.312612 0.000000 1.445707 2.383063 2.367636 2.322949 0.000000 2.722854 1.766624 3.003943 3.056495 4.016203 0.000000 2.475652 3.060233 3.689571 2.781624 1.437367 4.702724 0.000000 4.249075 4.161725 5.579178 3.490557 4.401662 4.829689 3.511871 0.000000 3.011094 3.264264 1.893069 3.522611 4.213706 2.857641 5.465361 6.700857 0.000000 3.062113 3.264387 3.587590 1.964311 4.226601 2.898177 4.530418 3.657646 3.858438 0.000000 3.391121 3.793028 4.680608 3.422945 2.490391 5.344621 1.054879 3.050064 6.400906 4.941112 0.000000 4.036921 4.641391 5.211488 3.985523 2.976936 6.203959 1.650837 3.648345 7.004298 5.559526 0.970567 0.000000 3.428354 2.700738 3.473895 3.513514 4.813500 0.984733 5.529535 5.340619 2.819167 2.839891 6.158687 6.989246 0.000000 3.439316 3.005567 3.059285 3.652178 4.849253 1.599361 5.786262 6.052434 1.934358 3.187908 6.539337 7.306149 1.035819 0.000000 3.412571 3.752011 4.767715 3.059480 2.912124 5.069204 1.668978 2.073528 6.338165 4.272008 1.033645 1.627201 5.791878 6.261668 0.000000 3.450412 2.979515 3.657303 3.109897 4.843548 1.595347 5.412841 4.784902 3.198320 1.953743 5.952879 6.737609 1.032601 1.663640 5.441164 0.000000 3.762555 3.768518 2.810216 4.120179 5.059505 2.881455 6.237829 7.088005 0.973351 4.012698 7.123920 7.777779 2.536151 1.507982 6.973607 2.981394 0.000000 4.354959 4.220350 3.329859 4.919669 5.557274 3.349599 6.796961 7.833433 1.546961 4.917315 7.716531 8.388215 3.058656 2.072814 7.649945 3.706523 0.966809 0.000000 3.767855 4.001705 5.065714 2.906819 3.810191 4.843716 2.928110 0.967005 6.327701 3.408609 2.536705 3.020753 5.369235 5.942977 1.509772 4.793569 6.807796 7.586491 0.000000 3.055435 3.349547 4.272380 2.038025 3.401734 4.050886 2.884369 1.543888 5.419340 2.474037 2.847510 3.422784 4.518533 5.037407 1.957070 3.912491 5.873463 6.676874 0.970764 0.000000 3.797418 3.736128 4.186751 2.873445 5.057916 2.892269 5.391864 4.191385 4.054122 0.971676 5.781493 6.448843 2.544084 2.984736 5.083925 1.518873 3.972210 4.845599 4.120583 3.245047 0.000000 4.341249 4.126214 4.945288 3.365642 5.489487 3.338873 5.594042 3.754933 4.941055 1.543123 5.819332 6.505025 3.067028 3.715095 5.015588 2.083924 4.849487 5.680986 3.870098 3.135737 0.966944 0.000000 2.024998 2.631809 2.615011 3.185262 0.965881 4.308586 2.000914 5.150842 4.389836 5.019894 2.997496 3.455945 5.161057 5.137766 3.609725 5.366316 5.254585 5.597117 4.641339 4.281712 5.787076 6.240051 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:.2026,-.9505,-.1046;-.1528,-.5647,1.2296;-.89,-1.6617,-.6607;.4236,.2305,-.8659;1.4159,-1.7362,-.1289;-1.6235,.3997,1.3976;2.6626,-1.0749,.1441;2.7056,2.4018,.6381;-2.7453,-1.2878,-.6174;-.5973,1.9087,-.8539;3.5357,-.5186,.3465;4.2324,-.7834,-.2752;-2.4046,.9208,1.1012;-2.9546,.2614,.5218;3.2935,.47,.1667;-2.0138,1.6323,.463;-3.5444,-.7765,-.3995;-4.1268,-1.3877,.0715;2.7364,1.8378,-.1468;1.8113,1.6346,-.3595;-1.3088,2.5029,-.5627;-.8639,3.2574,-.1531;1.3384,-2.5573,.3739; 1.1964746 0.5826990 0.4516104 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= 308 308 308 308 308 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= 1.84D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.46128566e+00 1.43383772e+00 1.16346734e+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 0.006764211 -0.000531156 -0.004471395 -0.005965974 -0.004556159 -0.003368331 -0.004362358 0.008956328 0.000401432 0.001579425 -0.004846716 0.008756460 0.001153506 0.000546948 -0.001409537 0.000779996 -0.000168485 -0.000472751 -0.000707160 0.000611527 0.000374503 -0.000367339 -0.002876022 -0.000186116 0.003399512 0.001221350 0.000450797 0.003002710 0.001354931 0.000450773 0.001151883 -0.001251519 0.000696101 0.001233780 0.000098110 -0.000555789 -0.000264676 0.000131835 0.000568470 -0.000030249 -0.002481189 0.000145621 0.000187673 0.001309895 -0.002092708 -0.000555859 0.000780207 -0.002738554 -0.000516152 0.000910666 0.000600120 -0.002372667 0.000966948 -0.001697732 0.000997275 -0.000632206 0.000709601 -0.002284410 0.002313510 0.001751363 -0.000604172 0.000789453 0.001266516 -0.001277395 -0.003483433 0.000966669 -0.000941560 0.000835176 -0.000145514 0.008956328 0.002541613 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018510926959 -784.018511375542 -0.000000448583 -784.018511369437 0.000000006105 -784.018511385580 -0.000000016143 -784.018511385660 -0.000000000080 -784.018511385688 -0.000000000028 -784.018511386 6 7.814153029307e+02 -3.229892051217e+03 9.717765270819e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14046.800S Wed Jun 28 12:30:45 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 1.079133 -0.474743 -0.482053 -0.480431 -0.838974 0.404138 0.606994 0.340552 0.344382 0.344793 -0.644151 0.362999 -0.691492 0.540866 0.544496 0.556070 -0.619586 0.337425 -0.620789 0.346008 -0.627644 0.340837 0.331170 1.00000 -24.65987 -24.65751 -24.65429 -19.19648 -19.19520 -19.15532 -19.15375 -19.15243 -19.13958 -6.87052 -1.21170 -1.16988 -1.16641 -1.09937 -1.09787 -1.04225 -1.04192 -1.03711 -1.02558 -0.59841 -0.59637 -0.58494 -0.58461 -0.58284 -0.55870 -0.55742 -0.55434 -0.53916 -0.51485 -0.50885 -0.45747 -0.45108 -0.43719 -0.43437 -0.42669 -0.41568 -0.41517 -0.40724 -0.40350 -0.39964 -0.38419 -0.37518 -0.35470 -0.35391 -0.34747 -0.34101 -0.01143 0.01341 0.01483 0.03400 0.05561 0.06845 0.08315 0.09978 0.10572 0.11165 0.11514 0.12954 0.13909 0.14257 0.14656 0.14831 0.15732 0.16187 0.16302 0.17031 0.18366 0.18651 0.18958 0.19276 0.20041 0.21393 0.21681 0.22587 0.22771 0.23376 0.24877 0.25457 0.25976 0.26785 0.26931 0.27517 0.27887 0.28269 0.29018 0.29528 0.30010 0.31277 0.33208 0.33786 0.34881 0.36368 0.36825 0.37979 0.38683 0.40280 0.42443 0.44568 0.45415 0.46346 0.48251 0.49394 0.49731 0.50715 0.51083 0.51252 0.51901 0.52105 0.53587 0.54430 0.54888 0.56713 0.57764 0.60793 0.61259 0.64183 0.65258 0.67207 0.68377 0.76614 0.90674 0.91489 0.91945 0.93469 0.94209 0.95154 0.95915 0.98023 0.98543 0.99163 1.01739 1.02598 1.03422 1.04351 1.05184 1.06528 1.07786 1.08869 1.10011 1.16950 1.18699 1.19685 1.21888 1.22212 1.24122 1.25842 1.28025 1.29910 1.30441 1.31869 1.34835 1.34942 1.36172 1.37861 1.38719 1.40200 1.41691 1.42403 1.43488 1.43794 1.44244 1.45463 1.46820 1.48396 1.48940 1.52493 1.54072 1.55876 1.58643 1.58982 1.61978 1.63306 1.64746 1.67290 1.70057 1.70944 1.73553 1.75175 1.80355 1.82076 1.83237 1.83830 1.91934 1.94189 1.98030 1.99139 2.00087 2.00625 2.03296 2.06024 2.07684 2.12786 2.17309 2.18251 2.21310 2.22751 2.26045 2.28923 2.34019 2.35852 2.37960 2.40319 2.43027 2.55463 2.59992 2.60883 2.61631 2.64927 2.66933 2.68206 2.70557 2.74042 2.74824 2.77067 2.80229 2.86871 3.09633 3.10703 3.12353 3.12717 3.13780 3.14969 3.15922 3.19032 3.22036 3.25225 3.25781 3.27680 3.28151 3.29420 3.31108 3.31623 3.45379 3.48317 3.51328 3.65818 3.68077 3.68634 3.76764 3.78713 3.80303 3.81421 3.81822 3.81978 3.82444 3.83456 3.85019 3.85897 3.86063 3.88983 3.89666 3.90111 3.90396 3.94484 3.95369 4.08181 4.20525 4.22293 4.36234 4.64287 4.65923 4.94411 4.95322 4.96052 5.01144 5.08472 5.15087 5.26176 5.33905 5.35591 5.38164 5.52124 5.58638 5.60168 5.60691 5.63633 5.65668 5.71682 5.78227 6.29230 6.32373 6.38814 6.42761 6.48421 6.49160 6.57197 6.59567 6.64765 14.53166 49.83200 49.83840 49.87116 49.87972 49.89603 49.93604 66.82188 66.83270 66.83949 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 1.132626 -0.480263 -0.503102 -0.514013 -0.792421 0.383866 0.573982 0.339692 0.358896 0.352903 -0.603692 0.372056 -0.578379 0.509701 0.533324 0.511856 -0.663790 0.344361 -0.640035 0.342605 -0.651447 0.337870 0.333404 1.00000 1.87442286e+00 7.76705965e-01 1.52770513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7643 1.9742 3.8830 6.4555 -14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752 23.7736 2.8588 -26.6324 3.6821 -5.5787 2.7752 69.9253 26.1110 2.5994 12.2012 -56.3966 16.6446 5.1955 1.2602 25.7563 11.6817 -985.6082 -529.3116 -219.2750 65.5732 -124.5091 12.6880 22.0652 -4.5954 4.8347 -317.8410 -352.5104 -170.8321 37.1268 21.0573 16.0682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0185114 4.125E-9 1.974E-5 13.5747767,-1.4832862,-12.0914906,-9.8261624,-3.4635951,-10.4191386 C01 [X(B1F3H13O6)] 0.9287486 -2.2305357 -0.7827854 0.000046139 -0.000001781 -0.000036365 -0.000043956 -0.000009999 0.000017281 -0.000010801 0.000023365 0.000009139 0.000006504 -0.000011396 0.000014368 -0.000039778 -0.000000877 0.000000243 0.000013570 0.000005619 0.000005080 -0.000003365 -0.000014333 -0.000033543 -0.000009365 -0.000010486 -0.000018158 0.000022677 0.000010743 0.000015054 0.000014767 0.000011088 -0.000005924 -0.000034730 0.000006165 -0.000028444 -0.000004830 -0.000015025 -0.000027171 0.000007181 -0.000012034 -0.000000696 0.000006739 0.000054189 0.000039520 0.000004886 -0.000032024 -0.000016585 0.000008125 0.000015100 0.000026249 0.000004081 -0.000010742 0.000034589 0.000000399 0.000020596 0.000028129 0.000000763 -0.000000738 -0.000032977 0.000002467 -0.000014769 -0.000008665 0.000002140 -0.000002728 0.000015198 0.000012774 -0.000012630 0.000016163 -0.000006385 0.000002697 -0.000012487 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF37 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; Optimization basicity/ CONF37 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/CONF37/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 1.4336 1.4173 1.4224 1.4457 1.7666 1.4374 0.9659 0.9847 1.0549 0.967 0.9734 0.9717 0.9706 1.0336 1.0358 1.0326 1.508 1.5098 1.5189 0.9668 0.9708 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.0066 108.2469 111.7137 109.0492 111.5731 108.1717 116.2159 118.3382 112.6973 111.2133 109.1137 106.0875 108.5213 104.6323 104.4993 107.0862 100.2093 105.7526 111.9052 111.8137 105.6386 101.9777 101.0548 105.4976 112.0093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6578 171.0241 171.599 171.2956 196.8051 178.9019 181.1375 181.1358 178.1973 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 -56.8057 61.1328 -179.8711 -71.3711 60.7875 167.6146 -60.2269 47.6696 179.8282 50.7372 -57.2241 -136.1158 -19.9111 91.4959 -152.2994 113.6167 2.46 -130.8478 117.9955 -25.3885 85.1225 82.943 -166.5461 30.6208 -80.1005 -77.8168 171.462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00199 0.00204 0.00259 0.00316 0.00452 0.00660 0.00762 0.01066 0.01169 0.01592 0.01899 0.01904 0.02220 0.02332 0.02603 0.02642 0.02720 0.02820 0.03409 0.03527 0.03810 0.03986 0.04124 0.04288 0.04485 0.04671 0.04774 0.05075 0.05846 0.07128 0.07337 0.07832 0.08096 0.08327 0.08572 0.08749 0.08995 0.09588 0.10241 0.13497 0.16841 0.18337 0.24273 0.25735 0.27925 0.30925 0.33249 0.34862 0.35268 0.38495 0.42074 0.43785 0.49056 0.49877 0.50341 0.50940 0.52163 0.52200 0.52245 0.52316 0.59678 0.80679 Angle between quadratic step and forces= 70.41 degrees. 1 2 0.00064171 0.00000059 0.00000024 0.00000004 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 2.70918 2.67836 2.68803 2.73199 3.33844 2.71623 1.82525 1.86087 1.99343 1.82737 1.83937 1.83620 1.83411 1.95331 1.95741 1.95133 2.84967 2.85305 2.87025 1.82700 1.83448 1.82726 1.88507 1.88926 1.94977 1.90327 1.94732 1.88795 2.02835 2.06539 1.96694 1.94104 1.90439 1.85158 1.89405 1.82618 1.82386 1.86901 1.74898 1.84573 1.95311 1.95152 1.84374 1.77985 1.76374 1.84128 1.95493 2.86629 3.06581 2.98493 2.99497 2.98967 3.43490 3.12243 3.16145 3.16142 3.11013 -0.99145 1.06697 -3.13934 -1.24566 1.06094 2.92543 -1.05116 0.83199 3.13859 0.88553 -0.99875 -2.37567 -0.34751 1.59691 -2.65813 1.98299 0.04294 -2.28373 2.05941 -0.44311 1.48567 1.44763 -2.90678 0.53443 -1.39802 -1.35816 2.99258 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00009 0.00008 -0.00030 -0.00295 0.00077 -0.00000 0.00014 -0.00031 0.00001 0.00003 0.00003 0.00002 0.00018 0.00029 -0.00021 -0.00095 -0.00065 0.00089 0.00002 -0.00000 0.00002 -0.00009 -0.00023 0.00008 0.00002 0.00009 0.00012 -0.00019 0.00008 0.00018 0.00034 -0.00003 0.00014 -0.00007 0.00007 -0.00005 -0.00011 0.00005 0.00005 0.00019 0.00022 0.00001 0.00049 -0.00066 -0.00000 0.00051 0.00105 -0.00024 0.00020 -0.00008 -0.00055 -0.00061 0.00014 -0.00013 0.00016 -0.00020 0.00078 0.00063 0.00068 0.00044 0.00124 0.00044 0.00124 0.00028 0.00108 -0.00086 -0.00088 0.00077 0.00066 0.00001 -0.00010 -0.00051 -0.00084 -0.00056 -0.00089 0.00118 0.00133 0.00117 0.00132 -0.00006 0.00021 0.00005 0.00032 0.00027 0.00009 0.00008 -0.00030 -0.00295 0.00077 -0.00000 0.00014 -0.00031 0.00001 0.00003 0.00003 0.00002 0.00018 0.00029 -0.00021 -0.00095 -0.00065 0.00089 0.00002 -0.00000 0.00002 -0.00009 -0.00023 0.00008 0.00002 0.00009 0.00012 -0.00019 0.00008 0.00018 0.00034 -0.00003 0.00014 -0.00007 0.00007 -0.00005 -0.00011 0.00005 0.00005 0.00019 0.00022 0.00001 0.00049 -0.00066 -0.00000 0.00051 0.00105 -0.00024 0.00020 -0.00008 -0.00055 -0.00061 0.00014 -0.00013 0.00016 -0.00020 0.00078 0.00063 0.00068 0.00044 0.00124 0.00044 0.00124 0.00028 0.00108 -0.00086 -0.00088 0.00077 0.00066 0.00001 -0.00010 -0.00051 -0.00084 -0.00056 -0.00089 0.00118 0.00133 0.00117 0.00132 -0.00006 0.00021 0.00005 0.00032 2.70944 2.67845 2.68811 2.73169 3.33548 2.71700 1.82525 1.86101 1.99312 1.82738 1.83939 1.83623 1.83412 1.95349 1.95770 1.95113 2.84873 2.85240 2.87114 1.82702 1.83447 1.82728 1.88498 1.88903 1.94986 1.90329 1.94740 1.88807 2.02816 2.06547 1.96711 1.94138 1.90436 1.85171 1.89398 1.82625 1.82380 1.86889 1.74903 1.84578 1.95330 1.95173 1.84375 1.78034 1.76308 1.84128 1.95544 2.86733 3.06557 2.98514 2.99488 2.98912 3.43428 3.12257 3.16131 3.16158 3.10993 -0.99067 1.06760 -3.13866 -1.24522 1.06218 2.92586 -1.04992 0.83227 3.13968 0.88467 -0.99963 -2.37490 -0.34686 1.59692 -2.65823 1.98248 0.04210 -2.28428 2.05852 -0.44194 1.48700 1.44880 -2.90545 0.53437 -1.39781 -1.35811 2.99289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.002465 0.000642 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.788913e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 692.6934488969 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) -0.0223829698 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433635 0.000000 1.417326 2.306591 0.000000 1.422447 2.314239 2.312612 0.000000 1.445707 2.383063 2.367636 2.322949 0.000000 2.722854 1.766624 3.003943 3.056495 4.016203 0.000000 2.475652 3.060233 3.689571 2.781624 1.437367 4.702724 0.000000 4.249075 4.161725 5.579178 3.490557 4.401662 4.829689 3.511871 0.000000 3.011094 3.264264 1.893069 3.522611 4.213706 2.857641 5.465361 6.700857 0.000000 3.062113 3.264387 3.587590 1.964311 4.226601 2.898177 4.530418 3.657646 3.858438 0.000000 3.391121 3.793028 4.680608 3.422945 2.490391 5.344621 1.054879 3.050064 6.400906 4.941112 0.000000 4.036921 4.641391 5.211488 3.985523 2.976936 6.203959 1.650837 3.648345 7.004298 5.559526 0.970567 0.000000 3.428354 2.700738 3.473895 3.513514 4.813500 0.984733 5.529535 5.340619 2.819167 2.839891 6.158687 6.989246 0.000000 3.439316 3.005567 3.059285 3.652178 4.849253 1.599361 5.786262 6.052434 1.934358 3.187908 6.539337 7.306149 1.035819 0.000000 3.412571 3.752011 4.767715 3.059480 2.912124 5.069204 1.668978 2.073528 6.338165 4.272008 1.033645 1.627201 5.791878 6.261668 0.000000 3.450412 2.979515 3.657303 3.109897 4.843548 1.595347 5.412841 4.784902 3.198320 1.953743 5.952879 6.737609 1.032601 1.663640 5.441164 0.000000 3.762555 3.768518 2.810216 4.120179 5.059505 2.881455 6.237829 7.088005 0.973351 4.012698 7.123920 7.777779 2.536151 1.507982 6.973607 2.981394 0.000000 4.354959 4.220350 3.329859 4.919669 5.557274 3.349599 6.796961 7.833433 1.546961 4.917315 7.716531 8.388215 3.058656 2.072814 7.649945 3.706523 0.966809 0.000000 3.767855 4.001705 5.065714 2.906819 3.810191 4.843716 2.928110 0.967005 6.327701 3.408609 2.536705 3.020753 5.369235 5.942977 1.509772 4.793569 6.807796 7.586491 0.000000 3.055435 3.349547 4.272380 2.038025 3.401734 4.050886 2.884369 1.543888 5.419340 2.474037 2.847510 3.422784 4.518533 5.037407 1.957070 3.912491 5.873463 6.676874 0.970764 0.000000 3.797418 3.736128 4.186751 2.873445 5.057916 2.892269 5.391864 4.191385 4.054122 0.971676 5.781493 6.448843 2.544084 2.984736 5.083925 1.518873 3.972210 4.845599 4.120583 3.245047 0.000000 4.341249 4.126214 4.945288 3.365642 5.489487 3.338873 5.594042 3.754933 4.941055 1.543123 5.819332 6.505025 3.067028 3.715095 5.015588 2.083924 4.849487 5.680986 3.870098 3.135737 0.966944 0.000000 2.024998 2.631809 2.615011 3.185262 0.965881 4.308586 2.000914 5.150842 4.389836 5.019894 2.997496 3.455945 5.161057 5.137766 3.609725 5.366316 5.254585 5.597117 4.641339 4.281712 5.787076 6.240051 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:.2026,-.9505,-.1046;-.1528,-.5647,1.2296;-.89,-1.6617,-.6607;.4236,.2305,-.8659;1.4159,-1.7362,-.1289;-1.6235,.3997,1.3976;2.6626,-1.0749,.1441;2.7056,2.4018,.6381;-2.7453,-1.2878,-.6174;-.5973,1.9087,-.8539;3.5357,-.5186,.3465;4.2324,-.7834,-.2752;-2.4046,.9208,1.1012;-2.9546,.2614,.5218;3.2935,.47,.1667;-2.0138,1.6323,.463;-3.5444,-.7765,-.3995;-4.1268,-1.3877,.0715;2.7364,1.8378,-.1468;1.8113,1.6346,-.3595;-1.3088,2.5029,-.5627;-.8639,3.2574,-.1531;1.3384,-2.5573,.3739; 1.1964746 0.5826990 0.4516104 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= 1.84D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018511385703 -784.018511386 1 7.814153028979e+02 -3.229892045090e+03 9.717765209870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 11324620800 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= 2.94D+01 1.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.97D+00 1.59D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.76D-02 1.68D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.96D-05 8.14D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.12D-08 2.50D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-10 9.97D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.27D-14 2.93D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.64D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.743 2.435 82.988 0.140 0.118 71.462 77.395 2.179 78.693 -0.107 0.433 69.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3409.900S Wed Jun 28 12:40:11 2023 -24.65987 -24.65751 -24.65429 -19.19648 -19.19520 -19.15532 -19.15375 -19.15243 -19.13958 -6.87052 -1.21170 -1.16988 -1.16641 -1.09937 -1.09787 -1.04225 -1.04192 -1.03711 -1.02558 -0.59841 -0.59637 -0.58494 -0.58461 -0.58284 -0.55870 -0.55742 -0.55434 -0.53916 -0.51485 -0.50885 -0.45747 -0.45108 -0.43719 -0.43437 -0.42669 -0.41568 -0.41517 -0.40724 -0.40350 -0.39964 -0.38419 -0.37518 -0.35470 -0.35391 -0.34747 -0.34101 -0.01143 0.01341 0.01483 0.03400 0.05561 0.06845 0.08315 0.09978 0.10572 0.11165 0.11514 0.12954 0.13909 0.14257 0.14656 0.14831 0.15732 0.16187 0.16302 0.17031 0.18366 0.18651 0.18958 0.19276 0.20041 0.21393 0.21681 0.22587 0.22771 0.23376 0.24877 0.25457 0.25976 0.26785 0.26931 0.27517 0.27887 0.28269 0.29018 0.29528 0.30010 0.31277 0.33208 0.33786 0.34881 0.36368 0.36825 0.37979 0.38683 0.40280 0.42443 0.44568 0.45415 0.46346 0.48251 0.49394 0.49731 0.50715 0.51083 0.51252 0.51901 0.52105 0.53587 0.54430 0.54888 0.56713 0.57764 0.60793 0.61259 0.64183 0.65258 0.67207 0.68377 0.76614 0.90674 0.91489 0.91945 0.93469 0.94209 0.95154 0.95915 0.98023 0.98543 0.99163 1.01739 1.02598 1.03422 1.04351 1.05184 1.06528 1.07786 1.08869 1.10011 1.16950 1.18699 1.19685 1.21888 1.22212 1.24122 1.25842 1.28025 1.29910 1.30441 1.31869 1.34835 1.34942 1.36172 1.37861 1.38719 1.40200 1.41691 1.42403 1.43488 1.43794 1.44244 1.45463 1.46820 1.48396 1.48940 1.52493 1.54072 1.55876 1.58643 1.58982 1.61978 1.63306 1.64746 1.67290 1.70057 1.70944 1.73553 1.75175 1.80355 1.82076 1.83237 1.83830 1.91934 1.94189 1.98030 1.99139 2.00087 2.00625 2.03296 2.06024 2.07684 2.12786 2.17309 2.18251 2.21310 2.22751 2.26045 2.28923 2.34019 2.35852 2.37960 2.40319 2.43027 2.55463 2.59992 2.60883 2.61631 2.64927 2.66933 2.68206 2.70557 2.74042 2.74824 2.77067 2.80229 2.86871 3.09633 3.10703 3.12353 3.12717 3.13780 3.14969 3.15922 3.19032 3.22036 3.25225 3.25781 3.27680 3.28151 3.29420 3.31108 3.31623 3.45379 3.48317 3.51328 3.65818 3.68077 3.68634 3.76764 3.78713 3.80303 3.81421 3.81822 3.81978 3.82444 3.83456 3.85019 3.85897 3.86063 3.88983 3.89666 3.90111 3.90396 3.94484 3.95369 4.08181 4.20525 4.22293 4.36234 4.64287 4.65923 4.94411 4.95322 4.96052 5.01144 5.08472 5.15087 5.26176 5.33905 5.35591 5.38164 5.52124 5.58638 5.60168 5.60691 5.63633 5.65668 5.71682 5.78227 6.29230 6.32373 6.38814 6.42761 6.48421 6.49160 6.57197 6.59567 6.64765 14.53166 49.83200 49.83840 49.87116 49.87972 49.89603 49.93604 66.82188 66.83270 66.83949 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 1.132626 -0.480263 -0.503102 -0.514013 -0.792421 0.383866 0.573982 0.339692 0.358896 0.352903 -0.603692 0.372056 -0.578379 0.509701 0.533324 0.511856 -0.663790 0.344361 -0.640035 0.342605 -0.651447 0.337870 0.333404 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 1.132626 -0.480263 -0.503102 -0.514013 -0.459016 0.875670 0.827044 0.039467 0.042262 0.039325 1.00000 1.87442274e+00 7.76706043e-01 1.52770496e+00 8.17430330e+01 2.43517551e+00 8.29876335e+01 1.39670513e-01 1.17533670e-01 7.14618673e+01 -17.9982 -0.0013 -0.0006 0.0004 16.6930 28.0126 33.6630 41.7589 44.3071 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 -784.0185114 1.59E-9 1.974E-5 0.1722138 0.1906324 -783.827879 -783.8269348 -783.8931342 13.5747784,-1.4832865,-12.0914919,-9.8261624,-3.4635947,-10.4191392 C01 [X(B1F3H13O6)] 0.9287485 -2.2305356 -0.7827852 2.5161015 -0.0744299 -0.1112709 0.0084971 2.2647018 -0.0131562 -0.0832812 -0.0134427 2.2501065 -1.1791559 -0.2961455 -0.0701096 -0.3446567 -0.8418972 -0.1575974 -0.1154464 -0.1665747 -0.7443748 -0.9470701 0.3786461 0.0771229 0.3824481 -1.2014452 -0.0365697 0.0687055 -0.0446056 -0.5906167 -0.6904941 0.0425834 -0.0176515 0.0419626 -0.7593654 0.2927769 -0.0275187 0.2992536 -1.2739588 -1.5474518 0.2622038 0.2917953 0.2427465 -1.1698187 0.0569099 0.3016525 0.0272817 -0.8921472 0.7854392 0.0374053 -0.1855436 -0.0045393 0.4073001 0.0529149 -0.2498636 0.0324317 0.5675519 0.9492766 -0.7294436 0.1539926 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-0.000034734 0.000006166 -0.000028481 -0.000004809 -0.000015018 -0.000027167 0.000007241 -0.000012021 -0.000000675 0.000006739 0.000054154 0.000039518 0.000004867 -0.000032042 -0.000016544 0.000008093 0.000015113 0.000026188 0.000004088 -0.000010730 0.000034567 0.000000411 0.000020591 0.000028143 0.000000753 -0.000000737 -0.000032989 0.000002475 -0.000014779 -0.000008666 0.000002132 -0.000002719 0.000015223 0.000012774 -0.000012648 0.000016165 -0.000006383 0.000002702 -0.000012511 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; 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/ CONF37 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 46 692.6934488969 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) -0.0223829698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433635 0.000000 1.417326 2.306591 0.000000 1.422447 2.314239 2.312612 0.000000 1.445707 2.383063 2.367636 2.322949 0.000000 2.722854 1.766624 3.003943 3.056495 4.016203 0.000000 2.475652 3.060233 3.689571 2.781624 1.437367 4.702724 0.000000 4.249075 4.161725 5.579178 3.490557 4.401662 4.829689 3.511871 0.000000 3.011094 3.264264 1.893069 3.522611 4.213706 2.857641 5.465361 6.700857 0.000000 3.062113 3.264387 3.587590 1.964311 4.226601 2.898177 4.530418 3.657646 3.858438 0.000000 3.391121 3.793028 4.680608 3.422945 2.490391 5.344621 1.054879 3.050064 6.400906 4.941112 0.000000 4.036921 4.641391 5.211488 3.985523 2.976936 6.203959 1.650837 3.648345 7.004298 5.559526 0.970567 0.000000 3.428354 2.700738 3.473895 3.513514 4.813500 0.984733 5.529535 5.340619 2.819167 2.839891 6.158687 6.989246 0.000000 3.439316 3.005567 3.059285 3.652178 4.849253 1.599361 5.786262 6.052434 1.934358 3.187908 6.539337 7.306149 1.035819 0.000000 3.412571 3.752011 4.767715 3.059480 2.912124 5.069204 1.668978 2.073528 6.338165 4.272008 1.033645 1.627201 5.791878 6.261668 0.000000 3.450412 2.979515 3.657303 3.109897 4.843548 1.595347 5.412841 4.784902 3.198320 1.953743 5.952879 6.737609 1.032601 1.663640 5.441164 0.000000 3.762555 3.768518 2.810216 4.120179 5.059505 2.881455 6.237829 7.088005 0.973351 4.012698 7.123920 7.777779 2.536151 1.507982 6.973607 2.981394 0.000000 4.354959 4.220350 3.329859 4.919669 5.557274 3.349599 6.796961 7.833433 1.546961 4.917315 7.716531 8.388215 3.058656 2.072814 7.649945 3.706523 0.966809 0.000000 3.767855 4.001705 5.065714 2.906819 3.810191 4.843716 2.928110 0.967005 6.327701 3.408609 2.536705 3.020753 5.369235 5.942977 1.509772 4.793569 6.807796 7.586491 0.000000 3.055435 3.349547 4.272380 2.038025 3.401734 4.050886 2.884369 1.543888 5.419340 2.474037 2.847510 3.422784 4.518533 5.037407 1.957070 3.912491 5.873463 6.676874 0.970764 0.000000 3.797418 3.736128 4.186751 2.873445 5.057916 2.892269 5.391864 4.191385 4.054122 0.971676 5.781493 6.448843 2.544084 2.984736 5.083925 1.518873 3.972210 4.845599 4.120583 3.245047 0.000000 4.341249 4.126214 4.945288 3.365642 5.489487 3.338873 5.594042 3.754933 4.941055 1.543123 5.819332 6.505025 3.067028 3.715095 5.015588 2.083924 4.849487 5.680986 3.870098 3.135737 0.966944 0.000000 2.024998 2.631809 2.615011 3.185262 0.965881 4.308586 2.000914 5.150842 4.389836 5.019894 2.997496 3.455945 5.161057 5.137766 3.609725 5.366316 5.254585 5.597117 4.641339 4.281712 5.787076 6.240051 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:.2026,-.9505,-.1046;-.1528,-.5647,1.2296;-.89,-1.6617,-.6607;.4236,.2305,-.8659;1.4159,-1.7362,-.1289;-1.6235,.3997,1.3976;2.6626,-1.0749,.1441;2.7056,2.4018,.6381;-2.7453,-1.2878,-.6174;-.5973,1.9087,-.8539;3.5357,-.5186,.3465;4.2324,-.7834,-.2752;-2.4046,.9208,1.1012;-2.9546,.2614,.5218;3.2935,.47,.1667;-2.0138,1.6323,.463;-3.5444,-.7765,-.3995;-4.1268,-1.3877,.0715;2.7364,1.8378,-.1468;1.8113,1.6346,-.3595;-1.3088,2.5029,-.5627;-.8639,3.2574,-.1531;1.3384,-2.5573,.3739; 1.1964746 0.5826990 0.4516104 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= 1.84D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018511385687 -784.018511386 1 7.814153037070e+02 -3.229892047696e+03 9.717765227838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT81S Wed Jun 28 12:40:23 2023 -24.65987 -24.65751 -24.65429 -19.19647 -19.19520 -19.15532 -19.15375 -19.15243 -19.13958 -6.87052 -1.21170 -1.16988 -1.16641 -1.09937 -1.09787 -1.04225 -1.04192 -1.03711 -1.02558 -0.59841 -0.59637 -0.58494 -0.58461 -0.58284 -0.55870 -0.55742 -0.55434 -0.53916 -0.51485 -0.50885 -0.45747 -0.45108 -0.43719 -0.43437 -0.42669 -0.41568 -0.41517 -0.40724 -0.40350 -0.39964 -0.38419 -0.37518 -0.35470 -0.35391 -0.34747 -0.34101 -0.01143 0.01341 0.01483 0.03400 0.05561 0.06845 0.08315 0.09978 0.10572 0.11165 0.11514 0.12954 0.13909 0.14257 0.14656 0.14831 0.15732 0.16187 0.16302 0.17031 0.18366 0.18651 0.18958 0.19276 0.20041 0.21393 0.21681 0.22587 0.22771 0.23376 0.24877 0.25457 0.25976 0.26785 0.26931 0.27517 0.27887 0.28269 0.29018 0.29528 0.30010 0.31277 0.33208 0.33786 0.34881 0.36368 0.36825 0.37979 0.38683 0.40280 0.42443 0.44568 0.45415 0.46346 0.48251 0.49394 0.49731 0.50715 0.51083 0.51252 0.51901 0.52105 0.53587 0.54430 0.54888 0.56713 0.57764 0.60793 0.61259 0.64183 0.65258 0.67207 0.68377 0.76614 0.90674 0.91489 0.91945 0.93469 0.94209 0.95154 0.95915 0.98023 0.98543 0.99163 1.01739 1.02598 1.03422 1.04351 1.05184 1.06528 1.07786 1.08869 1.10011 1.16950 1.18699 1.19685 1.21888 1.22212 1.24122 1.25842 1.28025 1.29910 1.30441 1.31869 1.34835 1.34942 1.36172 1.37861 1.38719 1.40200 1.41691 1.42403 1.43488 1.43794 1.44244 1.45463 1.46820 1.48396 1.48940 1.52493 1.54072 1.55876 1.58643 1.58982 1.61978 1.63306 1.64746 1.67290 1.70057 1.70944 1.73553 1.75175 1.80355 1.82076 1.83237 1.83830 1.91934 1.94189 1.98030 1.99139 2.00087 2.00625 2.03296 2.06024 2.07684 2.12786 2.17309 2.18251 2.21310 2.22751 2.26045 2.28923 2.34019 2.35852 2.37960 2.40319 2.43027 2.55463 2.59992 2.60883 2.61631 2.64927 2.66933 2.68206 2.70557 2.74042 2.74824 2.77067 2.80229 2.86871 3.09633 3.10703 3.12353 3.12717 3.13780 3.14969 3.15922 3.19032 3.22036 3.25225 3.25781 3.27680 3.28151 3.29420 3.31108 3.31623 3.45379 3.48317 3.51328 3.65818 3.68077 3.68634 3.76764 3.78713 3.80303 3.81421 3.81822 3.81978 3.82444 3.83456 3.85019 3.85897 3.86063 3.88983 3.89666 3.90111 3.90396 3.94484 3.95369 4.08181 4.20525 4.22293 4.36234 4.64287 4.65923 4.94411 4.95322 4.96052 5.01144 5.08472 5.15087 5.26176 5.33905 5.35591 5.38164 5.52124 5.58638 5.60168 5.60691 5.63633 5.65668 5.71682 5.78227 6.29230 6.32373 6.38814 6.42761 6.48421 6.49160 6.57197 6.59567 6.64765 14.53166 49.83200 49.83840 49.87116 49.87972 49.89603 49.93604 66.82188 66.83270 66.83949 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 1.132626 -0.480262 -0.503102 -0.514013 -0.792421 0.383866 0.573982 0.339692 0.358896 0.352903 -0.603692 0.372056 -0.578380 0.509701 0.533324 0.511856 -0.663790 0.344361 -0.640035 0.342605 -0.651447 0.337870 0.333404 1.00000 4.7643 1.9742 3.8830 6.4555 -14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752 23.7736 2.8588 -26.6324 3.6821 -5.5787 2.7752 69.9253 26.1110 2.5994 12.2012 -56.3966 16.6446 5.1955 1.2602 25.7563 11.6817 -985.6082 -529.3116 -219.2750 65.5733 -124.5091 12.6880 22.0652 -4.5954 4.8347 -317.8410 -352.5104 -170.8321 37.1268 21.0573 16.0682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF37 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0185114 RMSD=2.005e-09 Dipole=0.9287486,-2.2305358,-0.7827856 Quadrupole=13.5747763,-1.4832863,-12.09149,-9.8261626,-3.4635957,-10.4191383 PG=C01 [X(B1F3H13O6)] 0 0.4793736519 0.7574749249 -0.5966752321 0 -0.4287829895 -0.1427055543 -1.2449307866 0 -0.1263769159 2.0382376773 -0.5576161063 0 0.6852163945 0.300473031 0.7345394013 0 1.7615416486 0.7959758613 -1.2634833206 0 -2.0374639903 -0.2792014615 -0.5276609741 0 2.6230687272 -0.3492001256 -1.1522800371 0 1.6614927903 -3.0476516089 0.8792135526 0 -1.8951122958 2.5443728056 -0.1113940655 0 -0.6289656996 -0.4258582756 2.000985294 0 3.200434934 -1.2218368626 -1.0184021153 0 4.1201342892 -0.969796395 -0.8377660827 0 -2.7499340869 -0.1306851482 0.1356846231 0 -2.8721491881 0.8975448535 0.1626457316 0 2.818425372 -1.6923762194 -0.1810951929 0 -2.3274958433 -0.4097008269 1.0356635087 0 -2.8135189344 2.4042984326 0.1789843898 0 -3.3688965296 2.7943595715 -0.5095848916 0 2.1148363375 -2.2107517323 1.0500260043 0 1.4118523363 -1.5525692597 1.1724661751 0 -1.5156999978 -0.7033194774 2.285363465 0 -1.4465590724 -1.6522260503 2.4579224363 0 1.6966173784 1.0969011328 -2.1789916696 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; 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/ CONF37 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 46 692.6934488969 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) -0.0223829698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433635 0.000000 1.417326 2.306591 0.000000 1.422447 2.314239 2.312612 0.000000 1.445707 2.383063 2.367636 2.322949 0.000000 2.722854 1.766624 3.003943 3.056495 4.016203 0.000000 2.475652 3.060233 3.689571 2.781624 1.437367 4.702724 0.000000 4.249075 4.161725 5.579178 3.490557 4.401662 4.829689 3.511871 0.000000 3.011094 3.264264 1.893069 3.522611 4.213706 2.857641 5.465361 6.700857 0.000000 3.062113 3.264387 3.587590 1.964311 4.226601 2.898177 4.530418 3.657646 3.858438 0.000000 3.391121 3.793028 4.680608 3.422945 2.490391 5.344621 1.054879 3.050064 6.400906 4.941112 0.000000 4.036921 4.641391 5.211488 3.985523 2.976936 6.203959 1.650837 3.648345 7.004298 5.559526 0.970567 0.000000 3.428354 2.700738 3.473895 3.513514 4.813500 0.984733 5.529535 5.340619 2.819167 2.839891 6.158687 6.989246 0.000000 3.439316 3.005567 3.059285 3.652178 4.849253 1.599361 5.786262 6.052434 1.934358 3.187908 6.539337 7.306149 1.035819 0.000000 3.412571 3.752011 4.767715 3.059480 2.912124 5.069204 1.668978 2.073528 6.338165 4.272008 1.033645 1.627201 5.791878 6.261668 0.000000 3.450412 2.979515 3.657303 3.109897 4.843548 1.595347 5.412841 4.784902 3.198320 1.953743 5.952879 6.737609 1.032601 1.663640 5.441164 0.000000 3.762555 3.768518 2.810216 4.120179 5.059505 2.881455 6.237829 7.088005 0.973351 4.012698 7.123920 7.777779 2.536151 1.507982 6.973607 2.981394 0.000000 4.354959 4.220350 3.329859 4.919669 5.557274 3.349599 6.796961 7.833433 1.546961 4.917315 7.716531 8.388215 3.058656 2.072814 7.649945 3.706523 0.966809 0.000000 3.767855 4.001705 5.065714 2.906819 3.810191 4.843716 2.928110 0.967005 6.327701 3.408609 2.536705 3.020753 5.369235 5.942977 1.509772 4.793569 6.807796 7.586491 0.000000 3.055435 3.349547 4.272380 2.038025 3.401734 4.050886 2.884369 1.543888 5.419340 2.474037 2.847510 3.422784 4.518533 5.037407 1.957070 3.912491 5.873463 6.676874 0.970764 0.000000 3.797418 3.736128 4.186751 2.873445 5.057916 2.892269 5.391864 4.191385 4.054122 0.971676 5.781493 6.448843 2.544084 2.984736 5.083925 1.518873 3.972210 4.845599 4.120583 3.245047 0.000000 4.341249 4.126214 4.945288 3.365642 5.489487 3.338873 5.594042 3.754933 4.941055 1.543123 5.819332 6.505025 3.067028 3.715095 5.015588 2.083924 4.849487 5.680986 3.870098 3.135737 0.966944 0.000000 2.024998 2.631809 2.615011 3.185262 0.965881 4.308586 2.000914 5.150842 4.389836 5.019894 2.997496 3.455945 5.161057 5.137766 3.609725 5.366316 5.254585 5.597117 4.641339 4.281712 5.787076 6.240051 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:.2026,-.9505,-.1046;-.1528,-.5647,1.2296;-.89,-1.6617,-.6607;.4236,.2305,-.8659;1.4159,-1.7362,-.1289;-1.6235,.3997,1.3976;2.6626,-1.0749,.1441;2.7056,2.4018,.6381;-2.7453,-1.2878,-.6174;-.5973,1.9087,-.8539;3.5357,-.5186,.3465;4.2324,-.7834,-.2752;-2.4046,.9208,1.1012;-2.9546,.2614,.5218;3.2935,.47,.1667;-2.0138,1.6323,.463;-3.5444,-.7765,-.3995;-4.1268,-1.3877,.0715;2.7364,1.8378,-.1468;1.8113,1.6346,-.3595;-1.3088,2.5029,-.5627;-.8639,3.2574,-.1531;1.3384,-2.5573,.3739; 1.1964746 0.5826990 0.4516104 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= 1.84D-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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018511385686 -784.018511386 1 7.814153037070e+02 -3.229892047696e+03 9.717765227838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1026.599S Wed Jun 28 12:42:49 2023 -24.65987 -24.65751 -24.65429 -19.19647 -19.19520 -19.15532 -19.15375 -19.15243 -19.13958 -6.87052 -1.21170 -1.16988 -1.16641 -1.09937 -1.09787 -1.04225 -1.04192 -1.03711 -1.02558 -0.59841 -0.59637 -0.58494 -0.58461 -0.58284 -0.55870 -0.55742 -0.55434 -0.53916 -0.51485 -0.50885 -0.45747 -0.45108 -0.43719 -0.43437 -0.42669 -0.41568 -0.41517 -0.40724 -0.40350 -0.39964 -0.38419 -0.37518 -0.35470 -0.35391 -0.34747 -0.34101 -0.01143 0.01341 0.01483 0.03400 0.05561 0.06845 0.08315 0.09978 0.10572 0.11165 0.11514 0.12954 0.13909 0.14257 0.14656 0.14831 0.15732 0.16187 0.16302 0.17031 0.18366 0.18651 0.18958 0.19276 0.20041 0.21393 0.21681 0.22587 0.22771 0.23376 0.24877 0.25457 0.25976 0.26785 0.26931 0.27517 0.27887 0.28269 0.29018 0.29528 0.30010 0.31277 0.33208 0.33786 0.34881 0.36368 0.36825 0.37979 0.38683 0.40280 0.42443 0.44568 0.45415 0.46346 0.48251 0.49394 0.49731 0.50715 0.51083 0.51252 0.51901 0.52105 0.53587 0.54430 0.54888 0.56713 0.57764 0.60793 0.61259 0.64183 0.65258 0.67207 0.68377 0.76614 0.90674 0.91489 0.91945 0.93469 0.94209 0.95154 0.95915 0.98023 0.98543 0.99163 1.01739 1.02598 1.03422 1.04351 1.05184 1.06528 1.07786 1.08869 1.10011 1.16950 1.18699 1.19685 1.21888 1.22212 1.24122 1.25842 1.28025 1.29910 1.30441 1.31869 1.34835 1.34942 1.36172 1.37861 1.38719 1.40200 1.41691 1.42403 1.43488 1.43794 1.44244 1.45463 1.46820 1.48396 1.48940 1.52493 1.54072 1.55876 1.58643 1.58982 1.61978 1.63306 1.64746 1.67290 1.70057 1.70944 1.73553 1.75175 1.80355 1.82076 1.83237 1.83830 1.91934 1.94189 1.98030 1.99139 2.00087 2.00625 2.03296 2.06024 2.07684 2.12786 2.17309 2.18251 2.21310 2.22751 2.26045 2.28923 2.34019 2.35852 2.37960 2.40319 2.43027 2.55463 2.59992 2.60883 2.61631 2.64927 2.66933 2.68206 2.70557 2.74042 2.74824 2.77067 2.80229 2.86871 3.09633 3.10703 3.12353 3.12717 3.13780 3.14969 3.15922 3.19032 3.22036 3.25225 3.25781 3.27680 3.28151 3.29420 3.31108 3.31623 3.45379 3.48317 3.51328 3.65818 3.68077 3.68634 3.76764 3.78713 3.80303 3.81421 3.81822 3.81978 3.82444 3.83456 3.85019 3.85897 3.86063 3.88983 3.89666 3.90111 3.90396 3.94484 3.95369 4.08181 4.20525 4.22293 4.36234 4.64287 4.65923 4.94411 4.95322 4.96052 5.01144 5.08472 5.15087 5.26176 5.33905 5.35591 5.38164 5.52124 5.58638 5.60168 5.60691 5.63633 5.65668 5.71682 5.78227 6.29230 6.32373 6.38814 6.42761 6.48421 6.49160 6.57197 6.59567 6.64765 14.53166 49.83200 49.83840 49.87116 49.87972 49.89603 49.93604 66.82188 66.83270 66.83949 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 1.132626 -0.480262 -0.503102 -0.514013 -0.792421 0.383866 0.573982 0.339692 0.358896 0.352903 -0.603692 0.372056 -0.578380 0.509701 0.533324 0.511856 -0.663790 0.344361 -0.640035 0.342605 -0.651447 0.337870 0.333404 1.00000 4.7643 1.9742 3.8830 6.4555 -14.5729 -35.4877 -64.9789 3.6821 -5.5787 2.7752 23.7736 2.8588 -26.6324 3.6821 -5.5787 2.7752 69.9253 26.1110 2.5994 12.2012 -56.3966 16.6446 5.1955 1.2602 25.7563 11.6817 -985.6082 -529.3116 -219.2750 65.5733 -124.5091 12.6880 22.0652 -4.5954 4.8347 -317.8410 -352.5104 -170.8321 37.1268 21.0573 16.0682 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF37 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0185114 RMSD=2.005e-09 Dipole=0.9287486,-2.2305358,-0.7827856 Quadrupole=13.5747763,-1.4832863,-12.09149,-9.8261626,-3.4635957,-10.4191383 PG=C01 [X(B1F3H13O6)] 0 0.4793736519 0.7574749249 -0.5966752321 0 -0.4287829895 -0.1427055543 -1.2449307866 0 -0.1263769159 2.0382376773 -0.5576161063 0 0.6852163945 0.300473031 0.7345394013 0 1.7615416486 0.7959758613 -1.2634833206 0 -2.0374639903 -0.2792014615 -0.5276609741 0 2.6230687272 -0.3492001256 -1.1522800371 0 1.6614927903 -3.0476516089 0.8792135526 0 -1.8951122958 2.5443728056 -0.1113940655 0 -0.6289656996 -0.4258582756 2.000985294 0 3.200434934 -1.2218368626 -1.0184021153 0 4.1201342892 -0.969796395 -0.8377660827 0 -2.7499340869 -0.1306851482 0.1356846231 0 -2.8721491881 0.8975448535 0.1626457316 0 2.818425372 -1.6923762194 -0.1810951929 0 -2.3274958433 -0.4097008269 1.0356635087 0 -2.8135189344 2.4042984326 0.1789843898 0 -3.3688965296 2.7943595715 -0.5095848916 0 2.1148363375 -2.2107517323 1.0500260043 0 1.4118523363 -1.5525692597 1.1724661751 0 -1.5156999978 -0.7033194774 2.285363465 0 -1.4465590724 -1.6522260503 2.4579224363 0 1.6966173784 1.0969011328 -2.1789916696 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:.4794,.7575,-.5967;-.4288,-.1427,-1.2449;-.1264,2.0382,-.5576;.6852,.3005,.7345;1.7615,.796,-1.2635;-2.0375,-.2792,-.5277;2.6231,-.3492,-1.1523;1.6615,-3.0477,.8792;-1.8951,2.5444,-.1114;-.629,-.4259,2.001;3.2004,-1.2218,-1.0184;4.1201,-.9698,-.8378;-2.7499,-.1307,.1357;-2.8721,.8975,.1626;2.8184,-1.6924,-.1811;-2.3275,-.4097,1.0357;-2.8135,2.4043,.179;-3.3689,2.7944,-.5096;2.1148,-2.2108,1.05;1.4119,-1.5526,1.1725;-1.5157,-.7033,2.2854;-1.4466,-1.6522,2.4579;1.6966,1.0969,-2.179; 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/ CONF37 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 46 692.6934488969 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) -0.0223829698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433635 0.000000 1.417326 2.306591 0.000000 1.422447 2.314239 2.312612 0.000000 1.445707 2.383063 2.367636 2.322949 0.000000 2.722854 1.766624 3.003943 3.056495 4.016203 0.000000 2.475652 3.060233 3.689571 2.781624 1.437367 4.702724 0.000000 4.249075 4.161725 5.579178 3.490557 4.401662 4.829689 3.511871 0.000000 3.011094 3.264264 1.893069 3.522611 4.213706 2.857641 5.465361 6.700857 0.000000 3.062113 3.264387 3.587590 1.964311 4.226601 2.898177 4.530418 3.657646 3.858438 0.000000 3.391121 3.793028 4.680608 3.422945 2.490391 5.344621 1.054879 3.050064 6.400906 4.941112 0.000000 4.036921 4.641391 5.211488 3.985523 2.976936 6.203959 1.650837 3.648345 7.004298 5.559526 0.970567 0.000000 3.428354 2.700738 3.473895 3.513514 4.813500 0.984733 5.529535 5.340619 2.819167 2.839891 6.158687 6.989246 0.000000 3.439316 3.005567 3.059285 3.652178 4.849253 1.599361 5.786262 6.052434 1.934358 3.187908 6.539337 7.306149 1.035819 0.000000 3.412571 3.752011 4.767715 3.059480 2.912124 5.069204 1.668978 2.073528 6.338165 4.272008 1.033645 1.627201 5.791878 6.261668 0.000000 3.450412 2.979515 3.657303 3.109897 4.843548 1.595347 5.412841 4.784902 3.198320 1.953743 5.952879 6.737609 1.032601 1.663640 5.441164 0.000000 3.762555 3.768518 2.810216 4.120179 5.059505 2.881455 6.237829 7.088005 0.973351 4.012698 7.123920 7.777779 2.536151 1.507982 6.973607 2.981394 0.000000 4.354959 4.220350 3.329859 4.919669 5.557274 3.349599 6.796961 7.833433 1.546961 4.917315 7.716531 8.388215 3.058656 2.072814 7.649945 3.706523 0.966809 0.000000 3.767855 4.001705 5.065714 2.906819 3.810191 4.843716 2.928110 0.967005 6.327701 3.408609 2.536705 3.020753 5.369235 5.942977 1.509772 4.793569 6.807796 7.586491 0.000000 3.055435 3.349547 4.272380 2.038025 3.401734 4.050886 2.884369 1.543888 5.419340 2.474037 2.847510 3.422784 4.518533 5.037407 1.957070 3.912491 5.873463 6.676874 0.970764 0.000000 3.797418 3.736128 4.186751 2.873445 5.057916 2.892269 5.391864 4.191385 4.054122 0.971676 5.781493 6.448843 2.544084 2.984736 5.083925 1.518873 3.972210 4.845599 4.120583 3.245047 0.000000 4.341249 4.126214 4.945288 3.365642 5.489487 3.338873 5.594042 3.754933 4.941055 1.543123 5.819332 6.505025 3.067028 3.715095 5.015588 2.083924 4.849487 5.680986 3.870098 3.135737 0.966944 0.000000 2.024998 2.631809 2.615011 3.185262 0.965881 4.308586 2.000914 5.150842 4.389836 5.019894 2.997496 3.455945 5.161057 5.137766 3.609725 5.366316 5.254585 5.597117 4.641339 4.281712 5.787076 6.240051 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:.2026,-.9505,-.1046;-.1528,-.5647,1.2296;-.89,-1.6617,-.6607;.4236,.2305,-.8659;1.4159,-1.7362,-.1289;-1.6235,.3997,1.3976;2.6626,-1.0749,.1441;2.7056,2.4018,.6381;-2.7453,-1.2878,-.6174;-.5973,1.9087,-.8539;3.5357,-.5186,.3465;4.2324,-.7834,-.2752;-2.4046,.9208,1.1012;-2.9546,.2614,.5218;3.2935,.47,.1667;-2.0138,1.6323,.463;-3.5444,-.7765,-.3995;-4.1268,-1.3877,.0715;2.7364,1.8378,-.1468;1.8113,1.6346,-.3595;-1.3088,2.5029,-.5627;-.8639,3.2574,-.1531;1.3384,-2.5573,.3739; 1.1964746 0.5826990 0.4516104 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= 5.59D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023376814493 -784.056910555276 -0.033533740783 -784.057058296889 -0.000147741614 -784.057204644927 -0.000146348038 -784.057212196144 -0.000007551217 -784.057212986338 -0.000000790194 -784.057213007621 -0.000000021283 -784.057213015386 -0.000000007765 -784.057213015451 -0.000000000065 -784.057213015 9 7.812993461633e+02 -3.230132983490e+03 9.720947144922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1063.200S Wed Jun 28 12:45:03 2023 -24.65803 -24.65556 -24.65247 -19.19594 -19.19455 -19.15508 -19.15349 -19.15213 -19.13789 -6.86039 -1.20800 -1.16697 -1.16348 -1.09811 -1.09676 -1.04106 -1.04074 -1.03587 -1.02307 -0.59575 -0.59480 -0.58373 -0.58330 -0.58112 -0.55734 -0.55594 -0.55289 -0.53621 -0.51191 -0.50595 -0.45655 -0.45057 -0.43645 -0.43375 -0.42553 -0.41518 -0.41502 -0.40719 -0.40284 -0.39894 -0.38345 -0.37413 -0.35491 -0.35411 -0.34759 -0.34051 -0.01221 0.01295 0.01412 0.03320 0.05391 0.06724 0.08038 0.09811 0.10270 0.10814 0.11248 0.12597 0.13715 0.14039 0.14465 0.14594 0.15478 0.15650 0.15994 0.16628 0.17960 0.18097 0.18421 0.19012 0.19598 0.20795 0.21154 0.21641 0.22290 0.22695 0.24139 0.24683 0.25086 0.25638 0.26243 0.26949 0.27320 0.27704 0.28438 0.28581 0.29061 0.30190 0.31942 0.32805 0.33896 0.34361 0.35572 0.35775 0.37108 0.39063 0.39179 0.40506 0.41705 0.42491 0.44691 0.46302 0.46936 0.47448 0.47938 0.48361 0.49082 0.49790 0.50861 0.51227 0.51905 0.52061 0.52882 0.54436 0.55228 0.56613 0.56811 0.58786 0.59937 0.61931 0.62282 0.63570 0.64298 0.65578 0.66632 0.67480 0.68288 0.69085 0.72128 0.73316 0.74282 0.75062 0.76972 0.77759 0.79574 0.79942 0.80589 0.81739 0.81979 0.83118 0.84295 0.84767 0.87523 0.87942 0.88889 0.89989 0.91379 0.92310 0.92875 0.94755 0.95588 0.95756 0.97752 0.99755 1.00064 1.01123 1.02049 1.02137 1.03022 1.04069 1.05333 1.06775 1.07890 1.09938 1.10136 1.10404 1.10743 1.11871 1.13086 1.13301 1.14677 1.14864 1.16246 1.18141 1.19605 1.19871 1.20618 1.20990 1.22337 1.23729 1.24322 1.24824 1.27004 1.27252 1.28152 1.28518 1.29535 1.30927 1.33271 1.34308 1.34922 1.36059 1.36626 1.37874 1.38518 1.40422 1.41406 1.41520 1.42819 1.44568 1.45995 1.48603 1.48799 1.49132 1.50507 1.51703 1.53059 1.53422 1.55577 1.56044 1.58174 1.59311 1.60481 1.60781 1.61099 1.63425 1.64276 1.64907 1.66269 1.67000 1.68357 1.70600 1.72938 1.74849 1.76039 1.78440 1.80028 1.81310 1.82862 1.83612 1.86667 1.90454 1.90919 1.91723 1.95651 1.97040 1.98102 2.03682 2.05138 2.09084 2.12301 2.22481 2.24133 2.25966 2.26735 2.29019 2.29403 2.31006 2.34932 2.35860 2.49190 2.55355 2.58555 2.66488 2.68837 2.70090 2.72659 2.72967 2.74928 2.75164 2.76809 2.77863 2.79099 2.82640 2.85340 2.88613 2.91007 2.95312 2.98107 3.01814 3.03974 3.12336 3.13335 3.14559 3.15912 3.16736 3.19154 3.24029 3.25975 3.27775 3.29231 3.30503 3.32429 3.34269 3.35521 3.35597 3.37300 3.39048 3.40643 3.41603 3.42511 3.43122 3.45570 3.46879 3.49070 3.49492 3.52815 3.53446 3.55808 3.56047 3.59917 3.68591 3.70689 3.73050 3.74126 3.78152 3.82095 3.88248 3.91162 3.99561 4.00285 4.00853 4.05385 4.07707 4.08851 4.10526 4.11664 4.12815 4.13642 4.14334 4.15746 4.22946 4.27708 4.27926 4.29048 4.31650 4.32646 4.34385 4.37751 4.52994 4.56516 4.58707 4.60767 4.63925 4.65992 4.66417 4.67883 4.70319 4.72453 4.73924 4.74764 4.75860 4.77949 4.78559 4.80856 4.81648 4.84286 4.84896 4.88895 4.89690 4.91999 4.94054 4.96117 4.97050 4.97905 5.03478 5.05130 5.06138 5.06984 5.07595 5.08664 5.09245 5.10516 5.11130 5.15027 5.15682 5.16130 5.16897 5.19088 5.20979 5.22213 5.25124 5.26870 5.27665 5.28035 5.28493 5.29551 5.29900 5.33699 5.38772 5.39378 5.39910 5.40812 5.42450 5.43220 5.44112 5.47597 5.49972 5.52273 5.55959 5.57211 5.59163 5.60403 5.61092 5.61836 5.62736 5.63579 5.68473 5.70861 5.73138 5.73502 5.73973 5.76623 5.83434 5.85862 5.90450 5.93408 5.95099 6.16176 6.41356 6.44664 6.47226 6.53699 6.55805 6.57417 6.63942 6.64573 6.65208 6.65574 6.66544 6.68927 6.69710 6.70852 6.72752 6.73478 6.77529 6.78316 6.80473 6.86139 6.86505 6.92658 6.94914 6.96295 6.98082 6.98874 7.00393 7.02227 7.04688 7.06879 7.08060 7.10525 7.13022 7.14831 7.21017 7.31947 7.34844 7.37126 7.44310 7.46567 7.67493 8.04031 8.06056 14.35512 14.36258 14.37753 14.38421 14.38599 14.38986 14.39117 14.39741 14.39914 14.40416 14.41607 14.43597 14.44223 14.44784 14.45582 14.45790 14.47139 14.54157 14.65645 14.66144 14.66307 14.67378 14.80997 14.82995 14.90903 14.93989 14.96879 15.04520 15.04897 15.05632 16.01594 19.33703 19.34397 19.34778 19.36941 19.39229 19.40363 19.40819 19.41890 19.50576 19.51410 19.54509 19.58020 19.59496 19.62341 19.63146 49.95101 49.95893 50.00643 50.02923 50.04082 50.16093 66.97832 67.05547 67.06660 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 1.393615 -0.496537 -0.515159 -0.520784 -1.074678 0.385304 0.724021 0.305182 0.427592 0.424665 -0.722327 0.323772 -0.687733 0.623513 0.656327 0.625743 -0.745058 0.306408 -0.716495 0.404854 -0.737147 0.303771 0.311151 1.00000 4.6776 2.0938 3.7752 6.3653 -13.2658 -35.3326 -64.2773 3.2685 -5.3621 2.6020 24.3594 2.2926 -26.6520 3.2685 -5.3621 2.6020 68.9294 26.6572 2.7849 11.9341 -53.4831 16.2152 4.9334 1.4588 25.1696 11.2536 -962.7022 -528.6395 -217.4726 63.0084 -120.6138 10.7452 21.0557 -4.5787 4.6879 -314.6252 -347.6104 -169.5749 35.0643 20.6302 14.9196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF37 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.057213 RMSD=7.178e-09 Dipole=0.9029626,-2.2234002,-0.7159981 Quadrupole=13.8990952,-1.8116834,-12.0874119,-10.0148341,-3.7292259,-10.0905646 PG=C01 [X(B1F3H13O6)] 0 0.4793736519 0.7574749249 -0.5966752321 0 -0.4287829895 -0.1427055543 -1.2449307866 0 -0.1263769159 2.0382376773 -0.5576161063 0 0.6852163945 0.300473031 0.7345394013 0 1.7615416486 0.7959758613 -1.2634833206 0 -2.0374639903 -0.2792014615 -0.5276609741 0 2.6230687272 -0.3492001256 -1.1522800371 0 1.6614927903 -3.0476516089 0.8792135526 0 -1.8951122958 2.5443728056 -0.1113940655 0 -0.6289656996 -0.4258582756 2.000985294 0 3.200434934 -1.2218368626 -1.0184021153 0 4.1201342892 -0.969796395 -0.8377660827 0 -2.7499340869 -0.1306851482 0.1356846231 0 -2.8721491881 0.8975448535 0.1626457316 0 2.818425372 -1.6923762194 -0.1810951929 0 -2.3274958433 -0.4097008269 1.0356635087 0 -2.8135189344 2.4042984326 0.1789843898 0 -3.3688965296 2.7943595715 -0.5095848916 0 2.1148363375 -2.2107517323 1.0500260043 0 1.4118523363 -1.5525692597 1.1724661751 0 -1.5156999978 -0.7033194774 2.285363465 0 -1.4465590724 -1.6522260503 2.4579224363 0 1.6966173784 1.0969011328 -2.1789916696