Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF12 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1166;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.37;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3136;-1.8207,-3.3601,.7935;-2.7045,-3.0332,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141456/Gau-6696.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141456/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 5 5 5 7 8 9 9 10 10 10 12 12 14 15 16 18 20 2 3 4 5 6 7 21 18 16 12 20 11 14 17 13 15 20 16 17 19 21 1.4159 1.406 1.4016 1.4537 0.9633 1.8709 1.8619 0.9715 0.9625 1.8426 0.9779 0.9625 0.9855 1.763 0.9636 0.9813 1.7441 1.787 0.983 0.9608 0.9749 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 6 6 7 11 11 14 9 9 13 8 8 15 7 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 3 4 5 4 5 5 6 7 21 7 21 21 14 17 17 13 15 15 15 17 17 19 14 21 21 107.727 109.0999 111.3252 108.8821 111.8846 107.8709 111.9481 110.1699 115.4627 99.276 103.1913 115.3613 103.934 100.0368 95.9929 94.4882 94.018 103.2928 98.3557 103.7903 97.5873 103.4571 97.3299 102.9118 98.6464 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 A36 A37 5 12 10 12 10 5 5 12 10 12 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 16 16 20 18 20 20 16 16 20 11 1 1 1 1 8 11 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.3125 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 169.0207 174.7944 172.0359 173.5993 171.4042 186.7766 174.8357 185.1674 183.2102 176.2813 176.1424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 6 21 1 1 6 6 7 7 11 11 14 14 11 11 17 17 9 9 13 13 13 13 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 18 18 18 20 20 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 20 20 20 20 6 7 21 6 7 21 6 7 21 19 19 19 9 14 9 14 9 14 8 15 8 15 9 21 9 21 8 17 8 17 14 21 14 21 55.1859 164.6469 -62.4848 -65.4153 44.0457 176.9139 174.8523 -75.6867 57.1815 -34.8879 81.8555 -168.1439 39.4928 -58.8438 -81.8862 179.7772 169.2883 70.9517 12.6563 111.9878 -92.133 7.1985 -112.9001 -9.083 -12.1676 91.6494 98.8709 -5.7577 4.3124 -100.3162 107.5543 8.4361 4.2012 -94.917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 650.9804248172 21 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 66 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00213 0.00360 0.00521 0.00551 0.00800 0.00863 0.00965 0.01254 0.01430 0.01639 0.01754 0.02069 0.02701 0.03410 0.03607 0.03945 0.04371 0.04549 0.05025 0.05299 0.05743 0.05870 0.06206 0.06473 0.06803 0.07379 0.07605 0.08088 0.08659 0.09586 0.09803 0.10269 0.10835 0.11228 0.15581 0.16865 0.23271 0.26477 0.27561 0.33931 0.38924 0.44251 0.45822 0.49335 0.50651 0.51218 0.52420 0.53189 0.54810 0.54866 0.55267 0.56584 0.66109 0.67058 1.04579 1.48234 -1.64324826e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.71012 2.67214 2.69802 2.73258 1.82261 3.39334 3.50473 1.85610 1.83555 3.60894 1.84706 1.85196 1.85326 3.47291 1.83466 1.85384 3.50243 3.50130 1.85553 1.82383 1.85065 1.88107 1.87446 1.95279 1.90297 1.95813 1.89218 1.95176 2.00674 2.01807 2.00297 1.83761 1.61817 1.79677 1.66431 1.60644 1.55790 1.59529 1.80086 1.59923 1.81051 1.73998 1.82819 1.72426 1.79587 1.63010 3.03229 2.85827 2.90208 2.92994 2.98922 3.02894 3.11032 3.03961 3.14833 3.20879 3.09555 3.13572 1.51062 -2.44809 -0.59204 -0.60614 1.71833 -2.70880 -2.70865 -0.38417 1.47188 -0.21437 2.12056 -2.29089 -0.02995 -1.75953 -2.20464 2.34896 2.04019 0.31060 0.45073 2.06799 -1.34604 0.27122 -2.12753 -0.33164 -0.46997 1.32592 1.49283 -0.31492 -0.05800 -1.86575 2.08324 0.44905 0.27876 -1.35543 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00015 0.00005 -0.00003 0.00004 -0.00001 -0.00020 0.00035 0.00001 0.00001 0.00021 -0.00000 -0.00001 -0.00000 -0.00016 -0.00000 -0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00004 0.00004 0.00005 0.00001 -0.00003 -0.00004 -0.00002 0.00004 -0.00012 0.00012 -0.00018 -0.00005 0.00023 -0.00002 -0.00001 0.00040 0.00020 0.00017 0.00001 -0.00048 -0.00005 -0.00002 -0.00000 -0.00000 -0.00005 -0.00018 -0.00004 0.00002 0.00026 0.00022 -0.00016 -0.00039 -0.00009 -0.00006 0.00038 0.00004 -0.00006 -0.00004 0.00011 -0.00023 0.00006 0.00008 -0.00026 0.00003 0.00016 -0.00018 0.00010 0.00018 -0.00006 -0.00005 -0.00020 -0.00013 -0.00033 -0.00026 -0.00023 -0.00016 0.00052 -0.00000 0.00052 -0.00000 0.00025 0.00019 0.00027 0.00021 0.00003 0.00014 -0.00018 -0.00007 -0.00025 -0.00005 -0.00023 -0.00004 -0.00008 -0.00000 -0.00004 0.00001 -0.00001 -0.00018 0.00031 -0.00000 -0.00000 0.00021 0.00003 -0.00003 0.00002 0.00012 -0.00000 -0.00004 -0.00002 0.00005 -0.00005 -0.00000 -0.00004 -0.00003 -0.00000 0.00005 0.00001 0.00002 -0.00004 0.00001 0.00003 0.00007 -0.00015 0.00001 0.00005 0.00002 -0.00017 0.00043 0.00013 0.00015 -0.00000 -0.00057 -0.00004 -0.00002 0.00005 -0.00003 -0.00002 -0.00017 0.00025 -0.00017 -0.00033 0.00029 -0.00027 0.00022 -0.00069 -0.00013 0.00012 0.00014 -0.00007 -0.00020 0.00024 0.00004 0.00017 0.00022 0.00003 0.00016 0.00024 0.00004 0.00017 0.00070 0.00055 0.00052 -0.00059 -0.00057 -0.00060 -0.00057 -0.00047 -0.00045 0.00067 0.00004 0.00063 -0.00000 -0.00011 -0.00017 -0.00025 -0.00031 -0.00038 -0.00028 -0.00051 -0.00041 0.00045 0.00064 0.00046 0.00066 -0.00023 0.00005 -0.00007 0.00006 -0.00001 -0.00038 0.00066 0.00001 0.00000 0.00042 0.00002 -0.00004 0.00002 -0.00004 -0.00000 -0.00004 -0.00007 0.00005 -0.00006 -0.00002 -0.00008 0.00001 0.00005 0.00006 -0.00002 -0.00003 -0.00007 0.00005 -0.00010 0.00019 -0.00033 -0.00004 0.00028 -0.00000 -0.00017 0.00083 0.00033 0.00032 0.00001 -0.00105 -0.00009 -0.00004 0.00005 -0.00003 -0.00007 -0.00036 0.00021 -0.00015 -0.00007 0.00050 -0.00043 -0.00017 -0.00078 -0.00019 0.00050 0.00018 -0.00013 -0.00024 0.00035 -0.00019 0.00022 0.00031 -0.00023 0.00019 0.00040 -0.00014 0.00027 0.00088 0.00048 0.00047 -0.00079 -0.00069 -0.00093 -0.00084 -0.00070 -0.00060 0.00119 0.00003 0.00115 -0.00001 0.00014 0.00002 0.00001 -0.00010 -0.00035 -0.00013 -0.00070 -0.00048 0.00020 0.00059 0.00023 0.00061 2.70989 2.67219 2.69795 2.73264 1.82260 3.39295 3.50539 1.85610 1.83556 3.60936 1.84708 1.85192 1.85328 3.47287 1.83465 1.85380 3.50236 3.50135 1.85547 1.82382 1.85057 1.88108 1.87451 1.95285 1.90295 1.95810 1.89211 1.95180 2.00665 2.01826 2.00264 1.83757 1.61844 1.79676 1.66414 1.60726 1.55823 1.59561 1.80087 1.59818 1.81043 1.73994 1.82824 1.72423 1.79580 1.62974 3.03250 2.85812 2.90201 2.93044 2.98879 3.02877 3.10954 3.03942 3.14883 3.20898 3.09542 3.13548 1.51096 -2.44828 -0.59182 -0.60584 1.71810 -2.70862 -2.70825 -0.38431 1.47215 -0.21349 2.12105 -2.29042 -0.03073 -1.76023 -2.20557 2.34812 2.03949 0.31000 0.45192 2.06803 -1.34489 0.27121 -2.12739 -0.33162 -0.46995 1.32582 1.49248 -0.31505 -0.05869 -1.86623 2.08344 0.44963 0.27899 -1.35482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000014 0.001592 0.000610 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.799113e-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 1 1 1 1 5 5 5 7 8 9 9 10 10 10 12 12 14 15 16 18 20 2 3 4 5 6 7 21 18 16 12 20 11 14 17 13 15 20 16 17 19 21 1.4341 1.414 1.4277 1.446 0.9645 1.7957 1.8546 0.9822 0.9713 1.9098 0.9774 0.98 0.9807 1.8378 0.9709 0.981 1.8534 1.8528 0.9819 0.9651 0.9793 -DE/DX = 0.0|-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 6 6 7 11 11 14 9 9 13 8 8 15 7 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 3 4 5 4 5 5 6 7 21 7 21 21 14 17 17 13 15 15 15 17 17 19 14 21 21 107.7774 107.3987 111.8866 109.0319 112.1927 108.414 111.8273 114.9779 115.6271 114.7617 105.2872 92.7142 102.9471 95.3581 92.042 89.2611 91.4034 103.1817 91.6291 103.7347 99.6933 104.7476 98.7926 102.8958 93.3978 -DE/DX = 0.0|-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 A35 A36 5 12 10 12 10 5 5 12 10 12 10 7 9 14 15 17 21 7 9 14 15 17 18 20 20 16 16 20 18 20 20 16 16 11 1 1 1 1 8 11 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7376 -DE/DX = 0.0|-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 = 0.0 163.7668 166.277 167.873 171.2698 173.5454 178.208 174.1567 180.3861 183.8504 177.3622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 3 3 3 4 4 4 1 6 21 1 1 6 6 7 7 11 11 14 14 11 11 17 17 9 9 13 13 13 13 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 18 18 18 20 20 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 20 20 20 6 7 21 6 7 21 6 7 21 19 19 19 9 14 9 14 9 14 8 15 8 15 9 21 9 21 8 17 8 17 14 21 14 86.552 -140.2654 -33.9215 -34.7295 98.4531 -155.203 -155.1941 -22.0115 84.3324 -12.2824 121.4993 -131.2583 -1.7158 -100.8138 -126.3165 134.5855 116.894 17.7961 25.825 118.4874 -77.1223 15.54 -121.8983 -19.0015 -26.9273 75.9696 85.5329 -18.0435 -3.323 -106.8994 119.3609 25.7285 15.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0203646636 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1938,.1561,.7041;-.7157,1.394,1.198;-2.5308,.0182,1.1167;-1.1508,.1739,-.6967;-.3687,-.9498,1.1617;-.2921,-.9687,2.1218;-1.2614,-2.5727,.8984;.3458,2.1234,-1.9276;2.3991,.2232,.3701;1.6778,-.6213,-2.3928;.7616,-.9153,-2.4123;2.2144,2.0547,.4531;1.3764,2.0245,.9279;1.9425,-.7319,-1.45;1.9392,2.1386,-.4851;1.2822,2.0794,-2.1459;1.4391,1.1236,-2.3135;-1.8207,-3.3601,.7935;-2.7045,-3.0331,.9806;2.3027,-.7433,.2564;1.4044,-.9138,.5947; 0.000000 1.415900 0.000000 1.405995 2.279011 0.000000 1.401587 2.295199 2.284018 0.000000 1.453685 2.369599 2.369321 2.308275 0.000000 2.021893 2.571962 2.644983 3.160212 0.963337 0.000000 2.736581 4.015247 2.893396 3.178117 1.870873 2.238125 0.000000 3.628576 3.380605 4.687666 2.748778 4.415798 5.134795 5.711693 0.000000 3.609022 3.429057 4.990347 3.707098 3.108642 3.425248 4.636400 3.620244 0.000000 4.294350 4.762824 5.517039 3.392702 4.114726 4.937960 4.824880 3.086150 2.977729 0.000000 3.831914 4.533184 4.915765 2.790510 3.748698 4.655314 4.219102 3.105087 3.423378 0.962468 0.000000 3.909353 3.094653 5.206168 4.022930 4.025109 4.267112 5.804530 3.027182 1.842650 3.943080 4.375154 0.000000 3.185431 2.201748 4.396298 3.528612 3.456414 3.628916 5.300361 3.037370 2.145152 4.256519 4.491918 0.963556 0.000000 3.907005 4.312434 5.211550 3.310031 3.494296 4.219891 4.378215 3.306083 2.105532 0.985475 1.534376 3.385336 3.684035 0.000000 3.893613 3.230492 5.200267 3.667884 4.192500 4.629319 5.861333 2.149405 2.147485 3.365257 3.798354 0.981294 1.525183 3.028338 0.000000 4.237040 3.955220 5.425144 3.413375 4.779382 5.475725 6.113980 0.962544 3.320124 2.740688 3.051267 2.761230 3.075734 2.970456 1.787043 0.000000 4.119982 4.128848 5.361714 3.197464 4.432241 5.200726 5.592176 1.530947 2.989016 1.762973 2.150781 3.020302 3.364856 2.107608 2.150264 0.982974 0.000000 3.572799 4.897543 3.467222 3.893397 2.837864 3.133664 0.971477 6.493646 5.552167 5.467486 4.787781 6.761499 6.263702 5.109052 6.782927 6.917878 6.354826 0.000000 3.539801 4.858186 3.059308 3.938568 3.135151 3.374016 1.516989 6.659763 6.084735 6.033404 5.292571 7.096475 6.498999 5.726977 7.103518 7.197763 6.730495 0.960764 0.000000 3.637923 3.816419 4.968123 3.698153 2.828166 3.203688 4.057338 4.100897 0.977907 2.724665 3.086589 2.806257 2.994878 1.744067 2.997902 3.844522 3.291807 4.913108 5.553388 0.000000 2.811953 3.191330 4.077572 3.062661 1.861886 2.283255 3.154487 4.087484 1.527364 3.014242 3.075007 3.080291 2.957275 2.122141 3.281699 4.060247 3.551116 4.052783 4.639352 0.974922 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.113,-.8825,-.1656;.2966,-1.9262,.3334;2.33,-1.4517,-.5799;.4846,-.2988,-1.2741;1.3123,.1558,.8322;1.6698,-.1982,1.6537;2.7364,1.2628,.3356;-2.1825,-.8235,-1.6832;-1.6666,.5759,1.6155;-1.8409,2.1445,-.9095;-1.0245,2.0446,-1.4094;-2.4999,-1.0406,1.3194;-1.6773,-1.5336,1.2264;-1.5766,1.9454,.0187;-2.74,-.8255,.3926;-2.9283,-.3381,-1.3163;-2.5893,.5803,-1.2275;3.5283,1.7421,.0408;4.0682,1.0563,-.3609;-1.1156,1.3838,1.6042;-.2297,1.0402,1.3861; 1.0426163 0.5664554 0.4932147 -24.63133 -24.63034 -24.62854 -19.12036 -19.11989 -19.11753 -19.11416 -19.11198 -19.11069 -6.83795 -1.18871 -1.14381 -1.14149 -1.02310 -1.00916 -1.00820 -1.00543 -0.99540 -0.98887 -0.56310 -0.53152 -0.52586 -0.52383 -0.52228 -0.51983 -0.51518 -0.49157 -0.48633 -0.42563 -0.41437 -0.41127 -0.40752 -0.40274 -0.40053 -0.39869 -0.39343 -0.37501 -0.37369 -0.35765 -0.34694 -0.32105 -0.32009 -0.31743 -0.31619 -0.31132 -0.30908 -0.00360 0.02127 0.02949 0.03276 0.07650 0.08355 0.08668 0.10207 0.10848 0.12562 0.13613 0.14053 0.14928 0.15078 0.15621 0.16362 0.16722 0.17264 0.18289 0.18770 0.19293 0.19868 0.20685 0.22045 0.22199 0.23676 0.24444 0.25225 0.25434 0.25928 0.26158 0.26638 0.27105 0.27825 0.28169 0.29041 0.29470 0.29997 0.30488 0.31067 0.32315 0.33055 0.34746 0.35679 0.37336 0.38471 0.41629 0.42431 0.44374 0.45529 0.46552 0.48253 0.50361 0.51800 0.52414 0.52614 0.53528 0.54641 0.55046 0.56351 0.57734 0.58641 0.59281 0.62855 0.63231 0.65274 0.66972 0.68052 0.69209 0.74741 0.94967 0.96019 0.97008 0.97631 0.98006 0.98750 0.99687 1.01239 1.01690 1.02323 1.02660 1.04535 1.06041 1.07376 1.07945 1.08402 1.11171 1.12273 1.13821 1.19369 1.21419 1.24114 1.25722 1.28499 1.29472 1.30534 1.31976 1.33461 1.34339 1.34757 1.35286 1.37623 1.38299 1.38920 1.39618 1.40417 1.42919 1.43768 1.44596 1.44901 1.47015 1.47925 1.48303 1.49687 1.51356 1.53802 1.54154 1.56726 1.56809 1.61252 1.61731 1.64647 1.67139 1.67783 1.71024 1.74871 1.75576 1.77458 1.78970 1.82823 1.98152 2.00267 2.04323 2.05341 2.06781 2.09732 2.11925 2.12816 2.23311 2.25302 2.31508 2.32850 2.37893 2.39058 2.41769 2.45968 2.48204 2.50687 2.65532 2.66245 2.67547 2.70401 2.72168 2.73851 2.75770 2.78071 2.78731 2.81491 3.07211 3.07596 3.10418 3.11894 3.12749 3.12930 3.14191 3.14381 3.15476 3.15718 3.17021 3.22339 3.24037 3.32214 3.34482 3.34882 3.35754 3.37400 3.52867 3.68526 3.69892 3.71363 3.74397 3.77740 3.79384 3.80898 3.81709 3.82074 3.84603 3.85336 3.88058 3.88989 3.91655 3.92018 3.92083 3.92925 3.95786 3.99034 3.99534 4.11900 4.25042 4.27045 4.38016 4.66042 4.67138 4.95183 5.01666 5.02878 5.04703 5.08103 5.19573 5.30386 5.36066 5.37613 5.41108 5.42729 5.48514 5.56777 5.67390 5.68440 5.69586 5.70109 5.76635 6.32002 6.32516 6.35500 6.39466 6.42161 6.45602 6.46297 6.59079 6.60680 14.57993 49.89871 49.90870 49.92029 49.92830 49.96283 49.97367 66.83740 66.84996 66.85544 1-A. 1.9380 -2.1907 0.1311 2.9278 -101.2387 -88.3477 -69.4385 -2.5815 5.4820 -3.6707 -14.8971 -2.0061 16.9031 -2.5815 5.4820 -3.6707 56.7009 -38.1044 -11.9258 -15.8928 -32.5184 2.2823 28.5012 -10.3967 -8.7324 -15.1805 -2003.2542 -861.4945 -464.4425 -156.7742 -77.2015 -7.7281 3.1461 37.7668 -23.2671 -594.6410 -423.8842 -213.7070 2.4652 4.9900 -1.6488 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; 0.000000 1.434133 0.000000 1.414037 2.300992 0.000000 1.427732 2.306441 2.314002 0.000000 1.446020 2.386169 2.373848 2.331026 0.000000 2.014525 2.810915 2.461448 3.150615 0.964486 0.000000 2.740137 3.905570 3.533989 2.728828 1.795678 2.367592 0.000000 2.941491 3.272083 4.129777 1.877116 3.325365 4.285046 3.227546 0.000000 3.605553 3.201912 4.948113 3.934119 3.148422 3.691847 3.884024 3.374266 0.000000 4.624022 5.101230 5.897649 4.221230 3.871265 4.604815 3.008328 3.117358 3.102772 0.000000 4.216340 4.950546 5.365540 3.812292 3.385250 4.094037 2.181874 3.065726 3.500029 0.980014 0.000000 3.711671 2.869566 4.995729 3.711746 3.988985 4.672909 4.851181 2.946841 1.909767 4.133808 4.553712 0.000000 2.930374 1.927424 4.129135 3.138904 3.404987 4.033002 4.527315 2.891384 2.131187 4.454937 4.681903 0.970860 0.000000 4.243370 4.548054 5.563622 4.114748 3.408880 4.074638 2.979924 3.196007 2.223576 0.980702 1.533910 3.550057 3.848825 0.000000 3.625824 3.112281 4.961508 3.276088 3.905550 4.724577 4.434988 2.116296 2.168263 3.530117 3.943877 0.981012 1.529489 3.145794 0.000000 3.791294 3.938066 5.049364 2.838822 4.008798 4.962961 3.800722 0.971333 3.304983 2.811623 3.041777 2.818036 3.081416 2.970413 1.852808 0.000000 3.970238 4.262843 5.280121 3.185463 3.825170 4.749152 3.353494 1.536397 3.022260 1.837785 2.162000 3.115709 3.440532 2.113686 2.238229 0.981904 0.000000 3.644683 4.807500 4.398083 3.368943 2.773855 3.308441 0.982203 3.539031 4.465782 2.813759 1.848482 5.453709 5.253217 3.074788 4.917150 3.977310 3.405148 0.000000 3.715646 4.952965 4.352570 3.126680 3.194259 3.811860 1.542344 3.338519 4.995212 3.265408 2.340998 5.688783 5.461930 3.670555 5.050909 3.852592 3.440732 0.965130 0.000000 3.665921 3.562668 4.944010 4.112934 2.829871 3.252525 3.405349 3.738265 0.977420 2.815729 3.086284 2.857987 2.942064 1.853406 2.991798 3.749637 3.260939 3.954951 4.630178 0.000000 2.801866 2.935618 4.028214 3.386633 1.854624 2.305016 2.641873 3.409581 1.530256 2.967075 2.931620 3.057753 2.850502 2.146938 3.117705 3.669598 3.262170 3.348825 3.998481 0.979323 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6848,.1209,-.0094;1.7645,-1.2853,.2603;3.0047,.6251,-.0661;1.0718,.2761,-1.2895;.8774,.8129,.9705;1.395,1.0753,1.7409;-.1862,2.0979,.3058;-.6373,-.3461,-1.7535;-1.234,-1.4891,1.3646;-2.8888,.7968,.0748;-2.2784,1.5598,-.0005;-.7096,-2.7151,-.0025;.2065,-2.4072,.0903;-2.4811,.2586,.786;-1.0728,-2.1294,-.7006;-1.5208,-.74,-1.8415;-2.0771,-.2024,-1.2368;-.8532,2.7366,-.0287;-.6039,2.8936,-.9477;-1.3383,-.6801,1.9032;-.5575,-.1464,1.6493; 0.9736606 0.7122568 0.5747840 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 7.62474063e-01 -8.61868157e-01 5.15879430e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.006012605 -0.005706583 0.002178097 0.004706188 0.008599106 0.003006768 -0.010098153 -0.001108098 0.003703978 0.001028463 0.000480733 -0.009886390 0.002283401 -0.003806048 -0.000540786 -0.000566482 0.000897657 0.001300522 0.003797159 0.006155703 0.000270101 -0.003746401 0.000762280 0.000544026 0.000878087 0.002065749 0.000511303 0.002029567 0.000337964 -0.002348278 -0.003385103 -0.001537263 -0.000762399 0.003555535 0.000330181 0.000609588 -0.004578443 -0.000366269 0.002773799 0.000925141 -0.000544240 0.001781072 -0.000294757 0.000478307 -0.002009991 0.002157461 0.002409772 -0.000886687 0.000609832 -0.001900302 -0.000568056 0.000419590 -0.005673689 -0.001123001 -0.004209473 0.000535276 0.000538119 0.003171874 -0.001795514 -0.000520505 -0.004696089 -0.000614722 0.001428719 0.010098153 0.003261608 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148667376080 -783.148668383249 -0.000001007169 -783.148668366809 0.000000016440 -783.148668402889 -0.000000036080 -783.148668402947 -0.000000000058 -783.148668402957 -0.000000000010 -783.148668403 6 7.806524947037e+02 -3.216419151642e+03 9.804195428296e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT50744S Wed Jun 28 10:25:43 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 B F F F O H H H H O H O H H H O H O H O H 0.961065 -0.490028 -0.463953 -0.455130 -0.823116 0.314285 0.387278 0.308889 0.385769 -0.722346 0.304223 -0.730470 0.318658 0.416258 0.408318 -0.722913 0.410133 -0.705332 0.305505 -0.809901 0.402808 -1.00000 -24.64136 -24.63732 -24.63547 -19.12126 -19.11839 -19.11506 -19.11482 -19.11169 -19.10970 -6.85043 -1.19200 -1.14999 -1.14609 -1.01796 -1.01150 -1.00484 -0.99896 -0.99793 -0.98597 -0.57176 -0.53522 -0.52719 -0.52610 -0.51778 -0.51656 -0.51145 -0.49349 -0.48974 -0.43284 -0.41832 -0.41543 -0.41038 -0.40409 -0.40128 -0.39616 -0.39064 -0.38054 -0.37654 -0.36428 -0.35213 -0.32225 -0.31776 -0.31637 -0.31420 -0.31277 -0.30792 -0.00154 0.02873 0.03057 0.03374 0.07824 0.08379 0.09169 0.10002 0.11617 0.13298 0.13684 0.14207 0.15032 0.15216 0.15783 0.16839 0.17822 0.18753 0.19320 0.19886 0.20518 0.21394 0.21635 0.22713 0.23669 0.24064 0.24405 0.25605 0.25955 0.26338 0.26653 0.27192 0.27276 0.27803 0.28156 0.28820 0.29007 0.30143 0.31227 0.31541 0.32111 0.33937 0.34864 0.36225 0.38782 0.39851 0.40309 0.43947 0.45247 0.46768 0.48520 0.49001 0.49884 0.51811 0.52490 0.52973 0.53479 0.54918 0.55262 0.56278 0.57357 0.59033 0.60011 0.62845 0.64413 0.65654 0.66998 0.67369 0.69811 0.77363 0.93640 0.96245 0.97195 0.97299 0.98663 0.99140 1.00858 1.02012 1.03844 1.04166 1.05378 1.06059 1.07125 1.08792 1.10435 1.10921 1.12234 1.13712 1.15176 1.18215 1.23944 1.26359 1.26902 1.29188 1.29560 1.31323 1.32333 1.34605 1.35428 1.36480 1.37410 1.37733 1.38220 1.39146 1.40577 1.41229 1.41988 1.43451 1.44738 1.44894 1.45722 1.46770 1.48554 1.48686 1.50451 1.51303 1.52728 1.55379 1.58173 1.59756 1.61207 1.63297 1.67419 1.68876 1.69863 1.73562 1.76632 1.78233 1.81191 1.84073 1.98229 2.02720 2.04315 2.06366 2.10855 2.16845 2.20710 2.23617 2.24920 2.28902 2.30656 2.32400 2.37882 2.39664 2.40020 2.42861 2.48226 2.59269 2.63489 2.67233 2.69990 2.71806 2.72354 2.73449 2.74139 2.77155 2.77799 2.81625 3.06885 3.08797 3.09974 3.11991 3.12671 3.14137 3.14814 3.15194 3.15537 3.16682 3.17601 3.21151 3.23266 3.32902 3.32921 3.34980 3.38739 3.39137 3.52846 3.66617 3.72095 3.73293 3.76363 3.78832 3.80549 3.80685 3.81228 3.84147 3.84886 3.85304 3.87686 3.89382 3.90729 3.92528 3.94039 3.94437 3.95289 3.95862 3.97957 4.09930 4.21854 4.23640 4.35381 4.65146 4.65865 5.02062 5.03549 5.04318 5.05726 5.08947 5.10887 5.31152 5.36201 5.39214 5.42665 5.44637 5.48287 5.57429 5.66980 5.68958 5.72433 5.73251 5.76405 6.30639 6.32781 6.34294 6.38386 6.43259 6.45166 6.47375 6.61306 6.64637 14.54587 49.89838 49.90978 49.92310 49.92973 49.95153 49.97219 66.83009 66.84801 66.85508 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 B F F F O H H H H O H O H H H O H O H O H 1.062288 -0.500739 -0.448826 -0.511755 -0.855010 0.337266 0.410882 0.322544 0.368052 -0.791083 0.396162 -0.738271 0.326949 0.381212 0.391494 -0.754367 0.404722 -0.725234 0.308935 -0.789335 0.404114 -1.00000 1.05439981e+00 1.45751226e+00 3.57496742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6800 3.7046 0.9087 4.6618 -100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911 -14.9467 2.7057 12.2410 0.6656 5.4302 -2.2911 26.5849 28.9899 3.6462 25.3154 -12.6110 6.5547 32.2677 22.4418 -13.5347 11.0121 -1539.1625 -1073.5015 -527.9365 34.0506 10.9022 -10.9999 -54.8433 16.8973 4.3295 -377.3409 -302.2334 -201.4620 -0.0018 13.4111 -17.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1486684 5.93E-9 1.772E-5 -2.7769557,0.1694341,2.6075216,2.6936665,9.2760318,-4.9046019 C01 [X(B1F3H11O6)] -1.2336064 -1.1212156 0.7648501 -0.000014653 0.000031933 -0.000002737 -0.000016608 -0.000013567 0.000002830 0.000021810 -0.000002468 -0.000010184 0.000012736 -0.000028065 0.000034103 -0.000008216 0.000021767 0.000001519 0.000001899 -0.000010356 -0.000013621 0.000002156 -0.000001232 -0.000008471 0.000048438 0.000000687 -0.000006713 0.000019627 0.000023394 -0.000016486 -0.000035523 0.000022338 0.000003657 0.000021637 0.000001088 -0.000001260 -0.000002647 -0.000016167 -0.000033951 -0.000017973 0.000008716 -0.000004455 0.000010138 -0.000022745 0.000025429 -0.000014818 0.000010260 0.000027385 -0.000015060 -0.000023626 0.000010131 -0.000026937 0.000029521 -0.000017713 0.000002961 0.000002865 0.000013101 0.000001333 -0.000001094 -0.000001904 0.000021518 -0.000022503 0.000009915 -0.000011819 -0.000010746 -0.000010576 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF12 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; Optimization acidity/ CONF12 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 9 9 10 10 10 12 12 14 15 16 18 20 2 3 4 5 6 7 21 18 16 12 20 11 14 17 13 15 20 16 17 19 21 1.4341 1.414 1.4277 1.446 0.9645 1.7957 1.8546 0.9822 0.9713 1.9098 0.9774 0.98 0.9807 1.8378 0.9709 0.981 1.8534 1.8528 0.9819 0.9651 0.9793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 11 11 14 9 9 13 8 8 15 7 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 3 4 5 4 5 5 6 7 21 7 21 21 14 17 17 13 15 15 15 17 17 19 14 21 21 107.7774 107.3987 111.8866 109.0319 112.1927 108.414 111.8273 114.9779 115.6271 114.7617 105.2872 92.7142 102.9471 95.3581 92.042 89.2611 91.4034 103.1817 91.6291 103.7347 99.6933 104.7476 98.7926 102.8958 93.3978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 5 12 10 12 10 5 5 12 10 12 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 16 16 20 18 20 20 16 16 20 11 1 1 1 1 8 11 1 1 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.7376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.7668 166.277 167.873 171.2698 173.5454 178.208 174.1567 180.3861 183.8504 177.3622 179.6635 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 3 3 3 4 4 4 1 6 21 1 1 6 6 7 7 11 11 14 14 11 11 17 17 9 9 13 13 13 13 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 18 18 18 20 20 20 20 20 20 16 16 16 16 20 20 20 20 16 16 16 16 20 20 20 20 6 7 21 6 7 21 6 7 21 19 19 19 9 14 9 14 9 14 8 15 8 15 9 21 9 21 8 17 8 17 14 21 14 21 86.552 -140.2654 -33.9215 -34.7295 98.4531 -155.203 -155.1941 -22.0115 84.3324 -12.2824 121.4993 -131.2583 -1.7158 -100.8138 -126.3165 134.5855 116.894 17.7961 25.825 118.4874 -77.1223 15.54 -121.8983 -19.0015 -26.9273 75.9696 85.5329 -18.0435 -3.323 -106.8994 119.3609 25.7285 15.9717 -77.6607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00142 0.00221 0.00303 0.00363 0.00392 0.00510 0.00556 0.00597 0.00827 0.00866 0.00933 0.01075 0.01094 0.01135 0.01158 0.01370 0.01445 0.01462 0.01620 0.01811 0.01875 0.02022 0.02181 0.02907 0.03058 0.03454 0.04338 0.05264 0.05406 0.06704 0.07030 0.07185 0.07457 0.08020 0.12052 0.13724 0.16150 0.17936 0.19013 0.24909 0.25849 0.34642 0.38284 0.42152 0.44238 0.44864 0.45859 0.46716 0.47145 0.48137 0.49307 0.49616 0.52693 0.52772 0.70187 1.13250 Angle between quadratic step and forces= 69.99 degrees. 1 2 3 0.00144630 0.00000142 0.00000000 0.00000101 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.71012 2.67214 2.69802 2.73258 1.82261 3.39334 3.50473 1.85610 1.83555 3.60894 1.84706 1.85196 1.85326 3.47291 1.83466 1.85384 3.50243 3.50130 1.85553 1.82383 1.85065 1.88107 1.87446 1.95279 1.90297 1.95813 1.89218 1.95176 2.00674 2.01807 2.00297 1.83761 1.61817 1.79677 1.66431 1.60644 1.55790 1.59529 1.80086 1.59923 1.81051 1.73998 1.82819 1.72426 1.79587 1.63010 3.03229 2.85827 2.90208 2.92994 2.98922 3.02894 3.11032 3.03961 3.14833 3.20879 3.09555 3.13572 1.51062 -2.44809 -0.59204 -0.60614 1.71833 -2.70880 -2.70865 -0.38417 1.47188 -0.21437 2.12056 -2.29089 -0.02995 -1.75953 -2.20464 2.34896 2.04019 0.31060 0.45073 2.06799 -1.34604 0.27122 -2.12753 -0.33164 -0.46997 1.32592 1.49283 -0.31492 -0.05800 -1.86575 2.08324 0.44905 0.27876 -1.35543 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00007 0.00001 -0.00003 -0.00029 0.00045 0.00001 -0.00006 0.00003 0.00008 -0.00004 0.00001 -0.00034 0.00001 -0.00006 0.00021 -0.00029 -0.00005 0.00000 0.00002 0.00005 0.00001 0.00002 0.00006 -0.00002 -0.00012 0.00011 -0.00038 0.00119 -0.00150 0.00030 0.00049 0.00005 -0.00036 0.00205 0.00114 0.00109 -0.00002 -0.00138 -0.00006 -0.00056 0.00003 -0.00096 -0.00012 -0.00090 0.00025 -0.00086 -0.00031 0.00054 -0.00093 -0.00015 -0.00069 0.00041 0.00113 0.00047 -0.00009 -0.00056 0.00206 -0.00043 0.00069 0.00199 -0.00050 0.00062 0.00201 -0.00048 0.00064 0.00340 0.00148 0.00178 -0.00216 -0.00104 -0.00328 -0.00216 -0.00197 -0.00085 0.00199 0.00036 0.00181 0.00018 -0.00010 -0.00036 -0.00034 -0.00060 -0.00043 -0.00019 -0.00166 -0.00142 0.00014 0.00115 0.00031 0.00133 -0.00010 -0.00010 -0.00007 0.00001 -0.00003 -0.00029 0.00045 0.00001 -0.00006 0.00003 0.00008 -0.00004 0.00001 -0.00034 0.00001 -0.00006 0.00021 -0.00029 -0.00005 0.00000 0.00002 0.00005 0.00001 0.00002 0.00006 -0.00002 -0.00012 0.00010 -0.00038 0.00119 -0.00150 0.00030 0.00049 0.00005 -0.00036 0.00205 0.00114 0.00109 -0.00003 -0.00138 -0.00006 -0.00056 0.00003 -0.00096 -0.00012 -0.00090 0.00025 -0.00086 -0.00031 0.00054 -0.00093 -0.00015 -0.00069 0.00041 0.00113 0.00047 -0.00009 -0.00056 0.00206 -0.00043 0.00069 0.00199 -0.00050 0.00062 0.00201 -0.00048 0.00064 0.00340 0.00148 0.00178 -0.00216 -0.00104 -0.00328 -0.00216 -0.00197 -0.00085 0.00199 0.00036 0.00181 0.00018 -0.00010 -0.00036 -0.00034 -0.00059 -0.00043 -0.00019 -0.00166 -0.00142 0.00014 0.00115 0.00031 0.00133 2.71002 2.67205 2.69795 2.73259 1.82259 3.39305 3.50518 1.85611 1.83549 3.60897 1.84714 1.85192 1.85327 3.47257 1.83467 1.85378 3.50264 3.50101 1.85548 1.82384 1.85068 1.88112 1.87447 1.95281 1.90303 1.95812 1.89206 1.95186 2.00636 2.01927 2.00147 1.83790 1.61866 1.79681 1.66395 1.60849 1.55904 1.59638 1.80084 1.59785 1.81045 1.73942 1.82822 1.72330 1.79575 1.62920 3.03254 2.85741 2.90177 2.93048 2.98829 3.02879 3.10962 3.04002 3.14946 3.20927 3.09546 3.13516 1.51268 -2.44853 -0.59135 -0.60415 1.71783 -2.70818 -2.70663 -0.38466 1.47252 -0.21097 2.12204 -2.28911 -0.03210 -1.76057 -2.20792 2.34680 2.03822 0.30975 0.45272 2.06835 -1.34422 0.27141 -2.12763 -0.33199 -0.47031 1.32532 1.49241 -0.31511 -0.05965 -1.86717 2.08338 0.45020 0.27907 -1.35411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000014 0.005653 0.001446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.224135e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2128754351 21 21 21 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) -0.0226780517 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434133 0.000000 1.414037 2.300992 0.000000 1.427732 2.306441 2.314002 0.000000 1.446020 2.386169 2.373848 2.331026 0.000000 2.014525 2.810915 2.461448 3.150615 0.964486 0.000000 2.740137 3.905570 3.533989 2.728828 1.795678 2.367592 0.000000 2.941491 3.272083 4.129777 1.877116 3.325365 4.285046 3.227546 0.000000 3.605553 3.201912 4.948113 3.934119 3.148422 3.691847 3.884024 3.374266 0.000000 4.624022 5.101230 5.897649 4.221230 3.871265 4.604815 3.008328 3.117358 3.102772 0.000000 4.216340 4.950546 5.365540 3.812292 3.385250 4.094037 2.181874 3.065726 3.500029 0.980014 0.000000 3.711671 2.869566 4.995729 3.711746 3.988985 4.672909 4.851181 2.946841 1.909767 4.133808 4.553712 0.000000 2.930374 1.927424 4.129135 3.138904 3.404987 4.033002 4.527315 2.891384 2.131187 4.454937 4.681903 0.970860 0.000000 4.243370 4.548054 5.563622 4.114748 3.408880 4.074638 2.979924 3.196007 2.223576 0.980702 1.533910 3.550057 3.848825 0.000000 3.625824 3.112281 4.961508 3.276088 3.905550 4.724577 4.434988 2.116296 2.168263 3.530117 3.943877 0.981012 1.529489 3.145794 0.000000 3.791294 3.938066 5.049364 2.838822 4.008798 4.962961 3.800722 0.971333 3.304983 2.811623 3.041777 2.818036 3.081416 2.970413 1.852808 0.000000 3.970238 4.262843 5.280121 3.185463 3.825170 4.749152 3.353494 1.536397 3.022260 1.837785 2.162000 3.115709 3.440532 2.113686 2.238229 0.981904 0.000000 3.644683 4.807500 4.398083 3.368943 2.773855 3.308441 0.982203 3.539031 4.465782 2.813759 1.848482 5.453709 5.253217 3.074788 4.917150 3.977310 3.405148 0.000000 3.715646 4.952965 4.352570 3.126680 3.194259 3.811860 1.542344 3.338519 4.995212 3.265408 2.340998 5.688783 5.461930 3.670555 5.050909 3.852592 3.440732 0.965130 0.000000 3.665921 3.562668 4.944010 4.112934 2.829871 3.252525 3.405349 3.738265 0.977420 2.815729 3.086284 2.857987 2.942064 1.853406 2.991798 3.749637 3.260939 3.954951 4.630178 0.000000 2.801866 2.935618 4.028214 3.386633 1.854624 2.305016 2.641873 3.409581 1.530256 2.967075 2.931620 3.057753 2.850502 2.146938 3.117705 3.669598 3.262170 3.348825 3.998481 0.979323 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6848,.1209,-.0094;1.7645,-1.2853,.2603;3.0047,.6251,-.0661;1.0718,.2761,-1.2895;.8774,.8129,.9705;1.395,1.0753,1.7409;-.1862,2.0979,.3058;-.6373,-.3461,-1.7535;-1.234,-1.4891,1.3646;-2.8888,.7968,.0748;-2.2784,1.5598,-.0005;-.7096,-2.7151,-.0025;.2065,-2.4072,.0903;-2.4811,.2586,.786;-1.0728,-2.1294,-.7006;-1.5208,-.74,-1.8415;-2.0771,-.2024,-1.2368;-.8532,2.7366,-.0287;-.6039,2.8936,-.9477;-1.3383,-.6801,1.9032;-.5575,-.1464,1.6493; 0.9736606 0.7122568 0.5747840 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668402963 -783.148668403 1 7.806524942493e+02 -3.216419152757e+03 9.804195443993e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.24D+01 1.25D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.88D+00 1.69D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.56D-02 2.21D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.30D-04 9.66D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.62D-07 5.66D-05. 42 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.90D-10 1.98D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.15D-13 6.62D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.88D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.895 -0.231 86.022 1.009 -1.071 83.481 81.105 0.339 80.188 1.292 -1.384 78.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5404.700S Wed Jun 28 10:37:02 2023 -24.64136 -24.63732 -24.63547 -19.12126 -19.11839 -19.11506 -19.11482 -19.11169 -19.10970 -6.85043 -1.19200 -1.14999 -1.14609 -1.01796 -1.01150 -1.00484 -0.99896 -0.99793 -0.98597 -0.57176 -0.53522 -0.52719 -0.52610 -0.51778 -0.51656 -0.51145 -0.49349 -0.48974 -0.43284 -0.41832 -0.41543 -0.41038 -0.40409 -0.40128 -0.39616 -0.39064 -0.38054 -0.37654 -0.36428 -0.35213 -0.32225 -0.31776 -0.31637 -0.31420 -0.31277 -0.30792 -0.00154 0.02873 0.03057 0.03374 0.07824 0.08379 0.09169 0.10002 0.11617 0.13298 0.13684 0.14207 0.15032 0.15216 0.15783 0.16839 0.17822 0.18753 0.19320 0.19886 0.20518 0.21394 0.21635 0.22713 0.23669 0.24064 0.24405 0.25605 0.25955 0.26338 0.26653 0.27192 0.27276 0.27803 0.28156 0.28820 0.29007 0.30143 0.31227 0.31541 0.32111 0.33937 0.34864 0.36225 0.38782 0.39851 0.40309 0.43947 0.45247 0.46768 0.48520 0.49001 0.49884 0.51811 0.52490 0.52973 0.53479 0.54918 0.55262 0.56278 0.57357 0.59033 0.60011 0.62845 0.64413 0.65654 0.66998 0.67369 0.69811 0.77363 0.93640 0.96245 0.97195 0.97299 0.98663 0.99140 1.00858 1.02012 1.03844 1.04166 1.05378 1.06059 1.07125 1.08792 1.10435 1.10921 1.12234 1.13712 1.15176 1.18215 1.23944 1.26359 1.26902 1.29188 1.29560 1.31323 1.32333 1.34605 1.35428 1.36480 1.37410 1.37733 1.38220 1.39146 1.40577 1.41229 1.41988 1.43451 1.44738 1.44894 1.45722 1.46770 1.48554 1.48686 1.50451 1.51303 1.52728 1.55379 1.58173 1.59756 1.61207 1.63297 1.67419 1.68876 1.69863 1.73562 1.76632 1.78233 1.81191 1.84073 1.98229 2.02720 2.04315 2.06366 2.10855 2.16845 2.20710 2.23617 2.24920 2.28902 2.30656 2.32400 2.37882 2.39664 2.40020 2.42861 2.48226 2.59269 2.63489 2.67233 2.69990 2.71806 2.72354 2.73449 2.74139 2.77155 2.77799 2.81625 3.06885 3.08797 3.09974 3.11991 3.12671 3.14137 3.14814 3.15194 3.15537 3.16682 3.17601 3.21151 3.23266 3.32902 3.32921 3.34980 3.38739 3.39137 3.52846 3.66617 3.72095 3.73293 3.76363 3.78832 3.80549 3.80685 3.81228 3.84147 3.84886 3.85304 3.87686 3.89382 3.90729 3.92528 3.94039 3.94437 3.95289 3.95862 3.97957 4.09930 4.21854 4.23640 4.35381 4.65146 4.65865 5.02062 5.03549 5.04318 5.05726 5.08947 5.10887 5.31152 5.36201 5.39214 5.42665 5.44637 5.48287 5.57429 5.66980 5.68958 5.72433 5.73251 5.76405 6.30639 6.32781 6.34294 6.38386 6.43259 6.45166 6.47375 6.61306 6.64637 14.54587 49.89838 49.90978 49.92310 49.92973 49.95153 49.97219 66.83009 66.84801 66.85508 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 B F F F O H H H H O H O H H H O H O H O H 1.062288 -0.500739 -0.448826 -0.511755 -0.855010 0.337266 0.410882 0.322544 0.368052 -0.791083 0.396162 -0.738271 0.326949 0.381212 0.391494 -0.754367 0.404722 -0.725234 0.308935 -0.789335 0.404114 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.062288 -0.500739 -0.448826 -0.511755 -0.517744 -0.013709 -0.019828 -0.027100 -0.005417 -0.017169 -1.00000 1.05439991e+00 1.45751218e+00 3.57496582e-01 8.58951553e+01 -2.30548259e-01 8.60220278e+01 1.00900246e+00 -1.07142473e+00 8.34814782e+01 -14.1137 0.0002 0.0006 0.0010 5.5143 16.2409 31.4388 48.7627 55.9726 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 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-0.000023638 0.000010139 -0.000026944 0.000029532 -0.000017713 0.000002961 0.000002874 0.000013107 0.000001335 -0.000001097 -0.000001900 0.000021512 -0.000022505 0.000009916 -0.000011811 -0.000010747 -0.000010576 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF12 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2128754351 21 21 21 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) -0.0226780517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434133 0.000000 1.414037 2.300992 0.000000 1.427732 2.306441 2.314002 0.000000 1.446020 2.386169 2.373848 2.331026 0.000000 2.014525 2.810915 2.461448 3.150615 0.964486 0.000000 2.740137 3.905570 3.533989 2.728828 1.795678 2.367592 0.000000 2.941491 3.272083 4.129777 1.877116 3.325365 4.285046 3.227546 0.000000 3.605553 3.201912 4.948113 3.934119 3.148422 3.691847 3.884024 3.374266 0.000000 4.624022 5.101230 5.897649 4.221230 3.871265 4.604815 3.008328 3.117358 3.102772 0.000000 4.216340 4.950546 5.365540 3.812292 3.385250 4.094037 2.181874 3.065726 3.500029 0.980014 0.000000 3.711671 2.869566 4.995729 3.711746 3.988985 4.672909 4.851181 2.946841 1.909767 4.133808 4.553712 0.000000 2.930374 1.927424 4.129135 3.138904 3.404987 4.033002 4.527315 2.891384 2.131187 4.454937 4.681903 0.970860 0.000000 4.243370 4.548054 5.563622 4.114748 3.408880 4.074638 2.979924 3.196007 2.223576 0.980702 1.533910 3.550057 3.848825 0.000000 3.625824 3.112281 4.961508 3.276088 3.905550 4.724577 4.434988 2.116296 2.168263 3.530117 3.943877 0.981012 1.529489 3.145794 0.000000 3.791294 3.938066 5.049364 2.838822 4.008798 4.962961 3.800722 0.971333 3.304983 2.811623 3.041777 2.818036 3.081416 2.970413 1.852808 0.000000 3.970238 4.262843 5.280121 3.185463 3.825170 4.749152 3.353494 1.536397 3.022260 1.837785 2.162000 3.115709 3.440532 2.113686 2.238229 0.981904 0.000000 3.644683 4.807500 4.398083 3.368943 2.773855 3.308441 0.982203 3.539031 4.465782 2.813759 1.848482 5.453709 5.253217 3.074788 4.917150 3.977310 3.405148 0.000000 3.715646 4.952965 4.352570 3.126680 3.194259 3.811860 1.542344 3.338519 4.995212 3.265408 2.340998 5.688783 5.461930 3.670555 5.050909 3.852592 3.440732 0.965130 0.000000 3.665921 3.562668 4.944010 4.112934 2.829871 3.252525 3.405349 3.738265 0.977420 2.815729 3.086284 2.857987 2.942064 1.853406 2.991798 3.749637 3.260939 3.954951 4.630178 0.000000 2.801866 2.935618 4.028214 3.386633 1.854624 2.305016 2.641873 3.409581 1.530256 2.967075 2.931620 3.057753 2.850502 2.146938 3.117705 3.669598 3.262170 3.348825 3.998481 0.979323 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6848,.1209,-.0094;1.7645,-1.2853,.2603;3.0047,.6251,-.0661;1.0718,.2761,-1.2895;.8774,.8129,.9705;1.395,1.0753,1.7409;-.1862,2.0979,.3058;-.6373,-.3461,-1.7535;-1.234,-1.4891,1.3646;-2.8888,.7968,.0748;-2.2784,1.5598,-.0005;-.7096,-2.7151,-.0025;.2065,-2.4072,.0903;-2.4811,.2586,.786;-1.0728,-2.1294,-.7006;-1.5208,-.74,-1.8415;-2.0771,-.2024,-1.2368;-.8532,2.7366,-.0287;-.6039,2.8936,-.9477;-1.3383,-.6801,1.9032;-.5575,-.1464,1.6493; 0.9736606 0.7122568 0.5747840 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668402959 -783.148668403 1 7.806524947346e+02 -3.216419152650e+03 9.804195438071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT105.900S Wed Jun 28 10:37:17 2023 -24.64136 -24.63732 -24.63547 -19.12126 -19.11839 -19.11506 -19.11482 -19.11169 -19.10970 -6.85043 -1.19200 -1.14999 -1.14609 -1.01796 -1.01150 -1.00484 -0.99896 -0.99793 -0.98597 -0.57176 -0.53522 -0.52719 -0.52610 -0.51778 -0.51656 -0.51145 -0.49349 -0.48974 -0.43284 -0.41832 -0.41543 -0.41038 -0.40409 -0.40128 -0.39616 -0.39064 -0.38054 -0.37654 -0.36428 -0.35213 -0.32225 -0.31776 -0.31637 -0.31420 -0.31277 -0.30792 -0.00154 0.02873 0.03057 0.03374 0.07824 0.08379 0.09169 0.10002 0.11617 0.13298 0.13684 0.14207 0.15032 0.15216 0.15783 0.16839 0.17822 0.18753 0.19320 0.19886 0.20518 0.21394 0.21635 0.22713 0.23669 0.24064 0.24405 0.25605 0.25955 0.26338 0.26653 0.27192 0.27276 0.27803 0.28156 0.28820 0.29007 0.30143 0.31227 0.31541 0.32111 0.33937 0.34864 0.36225 0.38782 0.39851 0.40309 0.43947 0.45247 0.46768 0.48520 0.49001 0.49884 0.51811 0.52490 0.52973 0.53479 0.54918 0.55262 0.56278 0.57357 0.59033 0.60011 0.62845 0.64413 0.65654 0.66998 0.67369 0.69811 0.77363 0.93640 0.96245 0.97195 0.97299 0.98663 0.99140 1.00858 1.02012 1.03844 1.04166 1.05378 1.06059 1.07125 1.08792 1.10435 1.10921 1.12234 1.13712 1.15176 1.18215 1.23944 1.26359 1.26902 1.29188 1.29560 1.31323 1.32333 1.34605 1.35428 1.36480 1.37410 1.37733 1.38220 1.39146 1.40577 1.41229 1.41988 1.43451 1.44738 1.44894 1.45722 1.46770 1.48554 1.48686 1.50451 1.51303 1.52728 1.55379 1.58173 1.59756 1.61207 1.63297 1.67419 1.68876 1.69863 1.73562 1.76632 1.78233 1.81191 1.84073 1.98229 2.02720 2.04315 2.06366 2.10855 2.16845 2.20710 2.23617 2.24920 2.28902 2.30656 2.32400 2.37882 2.39664 2.40020 2.42861 2.48226 2.59269 2.63489 2.67233 2.69990 2.71806 2.72354 2.73449 2.74139 2.77155 2.77799 2.81625 3.06885 3.08797 3.09974 3.11991 3.12671 3.14137 3.14814 3.15194 3.15537 3.16682 3.17601 3.21151 3.23266 3.32902 3.32921 3.34980 3.38739 3.39137 3.52846 3.66617 3.72095 3.73293 3.76363 3.78832 3.80549 3.80685 3.81228 3.84147 3.84886 3.85304 3.87687 3.89382 3.90729 3.92528 3.94039 3.94437 3.95289 3.95862 3.97957 4.09930 4.21854 4.23640 4.35381 4.65146 4.65865 5.02062 5.03549 5.04318 5.05726 5.08947 5.10887 5.31152 5.36201 5.39214 5.42665 5.44637 5.48287 5.57429 5.66980 5.68958 5.72433 5.73251 5.76405 6.30639 6.32781 6.34294 6.38386 6.43259 6.45166 6.47375 6.61306 6.64637 14.54587 49.89838 49.90978 49.92310 49.92973 49.95153 49.97219 66.83009 66.84801 66.85508 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 B F F F O H H H H O H O H H H O H O H O H 1.062288 -0.500739 -0.448826 -0.511755 -0.855010 0.337266 0.410882 0.322544 0.368052 -0.791083 0.396162 -0.738271 0.326949 0.381212 0.391494 -0.754367 0.404722 -0.725234 0.308935 -0.789335 0.404114 -1.00000 2.6800 3.7046 0.9087 4.6618 -100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911 -14.9467 2.7057 12.2410 0.6656 5.4302 -2.2911 26.5849 28.9899 3.6462 25.3154 -12.6110 6.5547 32.2677 22.4418 -13.5347 11.0121 -1539.1625 -1073.5015 -527.9365 34.0506 10.9022 -10.9999 -54.8433 16.8973 4.3295 -377.3409 -302.2334 -201.4620 -0.0018 13.4111 -17.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486684 RMSD=1.234e-09 Dipole=-1.2336063,-1.1212157,0.7648501 Quadrupole=-2.7769556,0.169434,2.6075216,2.6936663,9.276032,-4.9046016 PG=C01 [X(B1F3H11O6)] 0 -1.0816667836 0.4547131529 1.3377668975 0 -0.2514737663 1.5269043781 1.8045881655 0 -2.2245124695 0.400358402 2.1687001568 0 -1.4880329022 0.777434445 0.0076781547 0 -0.3696534079 -0.8034425577 1.3052674851 0 -0.4054276935 -1.2577965601 2.1552763473 0 -0.7260570556 -1.8398759141 -0.1171393086 0 -0.3265085482 1.0787811146 -1.4357950154 0 2.4052805705 0.3937369688 0.4226217023 0 1.5581911349 -1.3372326819 -2.0091217005 0 0.7271371848 -1.7836845896 -1.7436823677 0 1.9346086911 2.2119511648 0.0765369895 0 1.2375691102 2.146388255 0.7491482754 0 1.9753213141 -1.1197555872 -1.1486081988 0 1.4715923925 1.9598555348 -0.7507763149 0 0.3969157339 1.2226935944 -2.0678030097 0 0.8161855356 0.3383921098 -2.1475470043 0 -0.8164667788 -2.3889683911 -0.9264889984 0 -1.5755394786 -2.0169793776 -1.3922235165 0 2.3556734443 -0.5696651308 0.5799306007 0 1.4333537688 -0.694148486 0.8847321488 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF12 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2128754351 21 21 21 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) -0.0226780517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434133 0.000000 1.414037 2.300992 0.000000 1.427732 2.306441 2.314002 0.000000 1.446020 2.386169 2.373848 2.331026 0.000000 2.014525 2.810915 2.461448 3.150615 0.964486 0.000000 2.740137 3.905570 3.533989 2.728828 1.795678 2.367592 0.000000 2.941491 3.272083 4.129777 1.877116 3.325365 4.285046 3.227546 0.000000 3.605553 3.201912 4.948113 3.934119 3.148422 3.691847 3.884024 3.374266 0.000000 4.624022 5.101230 5.897649 4.221230 3.871265 4.604815 3.008328 3.117358 3.102772 0.000000 4.216340 4.950546 5.365540 3.812292 3.385250 4.094037 2.181874 3.065726 3.500029 0.980014 0.000000 3.711671 2.869566 4.995729 3.711746 3.988985 4.672909 4.851181 2.946841 1.909767 4.133808 4.553712 0.000000 2.930374 1.927424 4.129135 3.138904 3.404987 4.033002 4.527315 2.891384 2.131187 4.454937 4.681903 0.970860 0.000000 4.243370 4.548054 5.563622 4.114748 3.408880 4.074638 2.979924 3.196007 2.223576 0.980702 1.533910 3.550057 3.848825 0.000000 3.625824 3.112281 4.961508 3.276088 3.905550 4.724577 4.434988 2.116296 2.168263 3.530117 3.943877 0.981012 1.529489 3.145794 0.000000 3.791294 3.938066 5.049364 2.838822 4.008798 4.962961 3.800722 0.971333 3.304983 2.811623 3.041777 2.818036 3.081416 2.970413 1.852808 0.000000 3.970238 4.262843 5.280121 3.185463 3.825170 4.749152 3.353494 1.536397 3.022260 1.837785 2.162000 3.115709 3.440532 2.113686 2.238229 0.981904 0.000000 3.644683 4.807500 4.398083 3.368943 2.773855 3.308441 0.982203 3.539031 4.465782 2.813759 1.848482 5.453709 5.253217 3.074788 4.917150 3.977310 3.405148 0.000000 3.715646 4.952965 4.352570 3.126680 3.194259 3.811860 1.542344 3.338519 4.995212 3.265408 2.340998 5.688783 5.461930 3.670555 5.050909 3.852592 3.440732 0.965130 0.000000 3.665921 3.562668 4.944010 4.112934 2.829871 3.252525 3.405349 3.738265 0.977420 2.815729 3.086284 2.857987 2.942064 1.853406 2.991798 3.749637 3.260939 3.954951 4.630178 0.000000 2.801866 2.935618 4.028214 3.386633 1.854624 2.305016 2.641873 3.409581 1.530256 2.967075 2.931620 3.057753 2.850502 2.146938 3.117705 3.669598 3.262170 3.348825 3.998481 0.979323 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6848,.1209,-.0094;1.7645,-1.2853,.2603;3.0047,.6251,-.0661;1.0718,.2761,-1.2895;.8774,.8129,.9705;1.395,1.0753,1.7409;-.1862,2.0979,.3058;-.6373,-.3461,-1.7535;-1.234,-1.4891,1.3646;-2.8888,.7968,.0748;-2.2784,1.5598,-.0005;-.7096,-2.7151,-.0025;.2065,-2.4072,.0903;-2.4811,.2586,.786;-1.0728,-2.1294,-.7006;-1.5208,-.74,-1.8415;-2.0771,-.2024,-1.2368;-.8532,2.7366,-.0287;-.6039,2.8936,-.9477;-1.3383,-.6801,1.9032;-.5575,-.1464,1.6493; 0.9736606 0.7122568 0.5747840 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668402959 -783.148668403 1 7.806524947346e+02 -3.216419152650e+03 9.804195438071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1111.500S Wed Jun 28 10:39:54 2023 -24.64136 -24.63732 -24.63547 -19.12126 -19.11839 -19.11506 -19.11482 -19.11169 -19.10970 -6.85043 -1.19200 -1.14999 -1.14609 -1.01796 -1.01150 -1.00484 -0.99896 -0.99793 -0.98597 -0.57176 -0.53522 -0.52719 -0.52610 -0.51778 -0.51656 -0.51145 -0.49349 -0.48974 -0.43284 -0.41832 -0.41543 -0.41038 -0.40409 -0.40128 -0.39616 -0.39064 -0.38054 -0.37654 -0.36428 -0.35213 -0.32225 -0.31776 -0.31637 -0.31420 -0.31277 -0.30792 -0.00154 0.02873 0.03057 0.03374 0.07824 0.08379 0.09169 0.10002 0.11617 0.13298 0.13684 0.14207 0.15032 0.15216 0.15783 0.16839 0.17822 0.18753 0.19320 0.19886 0.20518 0.21394 0.21635 0.22713 0.23669 0.24064 0.24405 0.25605 0.25955 0.26338 0.26653 0.27192 0.27276 0.27803 0.28156 0.28820 0.29007 0.30143 0.31227 0.31541 0.32111 0.33937 0.34864 0.36225 0.38782 0.39851 0.40309 0.43947 0.45247 0.46768 0.48520 0.49001 0.49884 0.51811 0.52490 0.52973 0.53479 0.54918 0.55262 0.56278 0.57357 0.59033 0.60011 0.62845 0.64413 0.65654 0.66998 0.67369 0.69811 0.77363 0.93640 0.96245 0.97195 0.97299 0.98663 0.99140 1.00858 1.02012 1.03844 1.04166 1.05378 1.06059 1.07125 1.08792 1.10435 1.10921 1.12234 1.13712 1.15176 1.18215 1.23944 1.26359 1.26902 1.29188 1.29560 1.31323 1.32333 1.34605 1.35428 1.36480 1.37410 1.37733 1.38220 1.39146 1.40577 1.41229 1.41988 1.43451 1.44738 1.44894 1.45722 1.46770 1.48554 1.48686 1.50451 1.51303 1.52728 1.55379 1.58173 1.59756 1.61207 1.63297 1.67419 1.68876 1.69863 1.73562 1.76632 1.78233 1.81191 1.84073 1.98229 2.02720 2.04315 2.06366 2.10855 2.16845 2.20710 2.23617 2.24920 2.28902 2.30656 2.32400 2.37882 2.39664 2.40020 2.42861 2.48226 2.59269 2.63489 2.67233 2.69990 2.71806 2.72354 2.73449 2.74139 2.77155 2.77799 2.81625 3.06885 3.08797 3.09974 3.11991 3.12671 3.14137 3.14814 3.15194 3.15537 3.16682 3.17601 3.21151 3.23266 3.32902 3.32921 3.34980 3.38739 3.39137 3.52846 3.66617 3.72095 3.73293 3.76363 3.78832 3.80549 3.80685 3.81228 3.84147 3.84886 3.85304 3.87687 3.89382 3.90729 3.92528 3.94039 3.94437 3.95289 3.95862 3.97957 4.09930 4.21854 4.23640 4.35381 4.65146 4.65865 5.02062 5.03549 5.04318 5.05726 5.08947 5.10887 5.31152 5.36201 5.39214 5.42665 5.44637 5.48287 5.57429 5.66980 5.68958 5.72433 5.73251 5.76405 6.30639 6.32781 6.34294 6.38386 6.43259 6.45166 6.47375 6.61306 6.64637 14.54587 49.89838 49.90978 49.92310 49.92973 49.95153 49.97219 66.83009 66.84801 66.85508 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 B F F F O H H H H O H O H H H O H O H O H 1.062288 -0.500739 -0.448826 -0.511755 -0.855010 0.337266 0.410882 0.322544 0.368052 -0.791083 0.396162 -0.738271 0.326949 0.381212 0.391494 -0.754367 0.404722 -0.725234 0.308935 -0.789335 0.404114 -1.00000 2.6800 3.7046 0.9087 4.6618 -100.1800 -82.5276 -72.9923 0.6656 5.4302 -2.2911 -14.9467 2.7057 12.2410 0.6656 5.4302 -2.2911 26.5849 28.9899 3.6462 25.3154 -12.6110 6.5547 32.2677 22.4418 -13.5347 11.0121 -1539.1625 -1073.5015 -527.9365 34.0506 10.9022 -10.9999 -54.8433 16.8973 4.3295 -377.3409 -302.2334 -201.4620 -0.0018 13.4111 -17.1497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486684 RMSD=1.234e-09 Dipole=-1.2336063,-1.1212157,0.7648501 Quadrupole=-2.7769556,0.169434,2.6075216,2.6936663,9.276032,-4.9046016 PG=C01 [X(B1F3H11O6)] 0 -1.0816667836 0.4547131529 1.3377668975 0 -0.2514737663 1.5269043781 1.8045881655 0 -2.2245124695 0.400358402 2.1687001568 0 -1.4880329022 0.777434445 0.0076781547 0 -0.3696534079 -0.8034425577 1.3052674851 0 -0.4054276935 -1.2577965601 2.1552763473 0 -0.7260570556 -1.8398759141 -0.1171393086 0 -0.3265085482 1.0787811146 -1.4357950154 0 2.4052805705 0.3937369688 0.4226217023 0 1.5581911349 -1.3372326819 -2.0091217005 0 0.7271371848 -1.7836845896 -1.7436823677 0 1.9346086911 2.2119511648 0.0765369895 0 1.2375691102 2.146388255 0.7491482754 0 1.9753213141 -1.1197555872 -1.1486081988 0 1.4715923925 1.9598555348 -0.7507763149 0 0.3969157339 1.2226935944 -2.0678030097 0 0.8161855356 0.3383921098 -2.1475470043 0 -0.8164667788 -2.3889683911 -0.9264889984 0 -1.5755394786 -2.0169793776 -1.3922235165 0 2.3556734443 -0.5696651308 0.5799306007 0 1.4333537688 -0.694148486 0.8847321488 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0817,.4547,1.3378;-.2515,1.5269,1.8046;-2.2245,.4004,2.1687;-1.488,.7774,.0077;-.3697,-.8034,1.3053;-.4054,-1.2578,2.1553;-.7261,-1.8399,-.1171;-.3265,1.0788,-1.4358;2.4053,.3937,.4226;1.5582,-1.3372,-2.0091;.7271,-1.7837,-1.7437;1.9346,2.212,.0765;1.2376,2.1464,.7491;1.9753,-1.1198,-1.1486;1.4716,1.9599,-.7508;.3969,1.2227,-2.0678;.8162,.3384,-2.1475;-.8165,-2.389,-.9265;-1.5755,-2.017,-1.3922;2.3557,-.5697,.5799;1.4334,-.6941,.8847; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF12 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 672.2128754351 21 21 21 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) -0.0226780517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434133 0.000000 1.414037 2.300992 0.000000 1.427732 2.306441 2.314002 0.000000 1.446020 2.386169 2.373848 2.331026 0.000000 2.014525 2.810915 2.461448 3.150615 0.964486 0.000000 2.740137 3.905570 3.533989 2.728828 1.795678 2.367592 0.000000 2.941491 3.272083 4.129777 1.877116 3.325365 4.285046 3.227546 0.000000 3.605553 3.201912 4.948113 3.934119 3.148422 3.691847 3.884024 3.374266 0.000000 4.624022 5.101230 5.897649 4.221230 3.871265 4.604815 3.008328 3.117358 3.102772 0.000000 4.216340 4.950546 5.365540 3.812292 3.385250 4.094037 2.181874 3.065726 3.500029 0.980014 0.000000 3.711671 2.869566 4.995729 3.711746 3.988985 4.672909 4.851181 2.946841 1.909767 4.133808 4.553712 0.000000 2.930374 1.927424 4.129135 3.138904 3.404987 4.033002 4.527315 2.891384 2.131187 4.454937 4.681903 0.970860 0.000000 4.243370 4.548054 5.563622 4.114748 3.408880 4.074638 2.979924 3.196007 2.223576 0.980702 1.533910 3.550057 3.848825 0.000000 3.625824 3.112281 4.961508 3.276088 3.905550 4.724577 4.434988 2.116296 2.168263 3.530117 3.943877 0.981012 1.529489 3.145794 0.000000 3.791294 3.938066 5.049364 2.838822 4.008798 4.962961 3.800722 0.971333 3.304983 2.811623 3.041777 2.818036 3.081416 2.970413 1.852808 0.000000 3.970238 4.262843 5.280121 3.185463 3.825170 4.749152 3.353494 1.536397 3.022260 1.837785 2.162000 3.115709 3.440532 2.113686 2.238229 0.981904 0.000000 3.644683 4.807500 4.398083 3.368943 2.773855 3.308441 0.982203 3.539031 4.465782 2.813759 1.848482 5.453709 5.253217 3.074788 4.917150 3.977310 3.405148 0.000000 3.715646 4.952965 4.352570 3.126680 3.194259 3.811860 1.542344 3.338519 4.995212 3.265408 2.340998 5.688783 5.461930 3.670555 5.050909 3.852592 3.440732 0.965130 0.000000 3.665921 3.562668 4.944010 4.112934 2.829871 3.252525 3.405349 3.738265 0.977420 2.815729 3.086284 2.857987 2.942064 1.853406 2.991798 3.749637 3.260939 3.954951 4.630178 0.000000 2.801866 2.935618 4.028214 3.386633 1.854624 2.305016 2.641873 3.409581 1.530256 2.967075 2.931620 3.057753 2.850502 2.146938 3.117705 3.669598 3.262170 3.348825 3.998481 0.979323 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6848,.1209,-.0094;1.7645,-1.2853,.2603;3.0047,.6251,-.0661;1.0718,.2761,-1.2895;.8774,.8129,.9705;1.395,1.0753,1.7409;-.1862,2.0979,.3058;-.6373,-.3461,-1.7535;-1.234,-1.4891,1.3646;-2.8888,.7968,.0748;-2.2784,1.5598,-.0005;-.7096,-2.7151,-.0025;.2065,-2.4072,.0903;-2.4811,.2586,.786;-1.0728,-2.1294,-.7006;-1.5208,-.74,-1.8415;-2.0771,-.2024,-1.2368;-.8532,2.7366,-.0287;-.6039,2.8936,-.9477;-1.3383,-.6801,1.9032;-.5575,-.1464,1.6493; 0.9736606 0.7122568 0.5747840 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= 489 RedAO= T EigKep= 5.06D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152889634308 -783.186037801645 -0.033148167337 -783.186202857090 -0.000165055445 -783.186357721461 -0.000154864371 -783.186366519591 -0.000008798130 -783.186367402549 -0.000000882958 -783.186367423753 -0.000000021204 -783.186367435191 -0.000000011438 -783.186367435217 -0.000000000025 -783.186367435 9 7.805387974319e+02 -3.216769888250e+03 9.808462776775e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1951.700S Wed Jun 28 10:44:00 2023 -24.63944 -24.63539 -24.63360 -19.12093 -19.11639 -19.11468 -19.11437 -19.11129 -19.10937 -6.84029 -1.18825 -1.14700 -1.14312 -1.01638 -1.00991 -1.00303 -0.99751 -0.99604 -0.98445 -0.56837 -0.53328 -0.52520 -0.52435 -0.51626 -0.51500 -0.50937 -0.49066 -0.48683 -0.43154 -0.41732 -0.41467 -0.41001 -0.40398 -0.40073 -0.39576 -0.39044 -0.37984 -0.37581 -0.36341 -0.35103 -0.32220 -0.31769 -0.31619 -0.31421 -0.31262 -0.30796 -0.00205 0.02824 0.02980 0.03315 0.07708 0.08207 0.08996 0.09756 0.11276 0.13122 0.13376 0.13965 0.14581 0.14874 0.15575 0.16227 0.16955 0.18350 0.18640 0.19445 0.20196 0.21004 0.21258 0.22016 0.23062 0.23539 0.23902 0.24465 0.24978 0.25407 0.25921 0.26279 0.26486 0.26803 0.27585 0.27976 0.28174 0.28834 0.29478 0.29797 0.30957 0.32236 0.34219 0.35256 0.37043 0.37267 0.39556 0.41013 0.42110 0.42897 0.44296 0.44863 0.45818 0.47422 0.47805 0.48721 0.48857 0.50612 0.50947 0.52687 0.53521 0.54287 0.55416 0.56472 0.57908 0.58272 0.59311 0.60611 0.61545 0.62754 0.63603 0.64785 0.65462 0.66791 0.67621 0.68477 0.69683 0.71333 0.72099 0.72946 0.74552 0.75257 0.76949 0.77803 0.79764 0.80326 0.83100 0.84154 0.87467 0.88126 0.89877 0.90753 0.91104 0.92650 0.93473 0.95930 0.96824 0.97570 0.98369 0.99542 1.00223 1.00842 1.01519 1.02124 1.03379 1.03887 1.05162 1.05311 1.05330 1.06673 1.07935 1.08822 1.09464 1.10313 1.11228 1.11521 1.12343 1.15250 1.16193 1.16785 1.18304 1.19027 1.19133 1.20504 1.21440 1.22510 1.24274 1.24590 1.25765 1.27019 1.27510 1.29506 1.29918 1.32107 1.32734 1.32896 1.33851 1.34940 1.36181 1.36826 1.37927 1.38978 1.40916 1.41353 1.42644 1.44166 1.46247 1.46604 1.48138 1.49637 1.49658 1.51183 1.52110 1.52460 1.55072 1.55389 1.57441 1.59125 1.60448 1.63363 1.64891 1.65722 1.67403 1.69274 1.72347 1.73375 1.74082 1.75469 1.75961 1.77903 1.80371 1.81901 1.83962 1.90400 1.93814 1.96866 1.98718 2.00055 2.01610 2.02762 2.07086 2.10539 2.15513 2.17832 2.18732 2.20200 2.21594 2.23646 2.26000 2.28310 2.30644 2.32479 2.34281 2.39649 2.51717 2.53221 2.59180 2.67364 2.71046 2.72328 2.73344 2.75084 2.76130 2.78335 2.80762 2.81912 2.84600 2.85834 2.86294 2.88535 2.92795 2.99080 3.07922 3.14194 3.15774 3.18073 3.19380 3.20296 3.24156 3.24410 3.26430 3.29922 3.31818 3.32305 3.34945 3.36440 3.38355 3.39450 3.42033 3.44709 3.46066 3.46921 3.48300 3.49961 3.50443 3.51829 3.53925 3.57055 3.58042 3.59357 3.60619 3.63222 3.64399 3.81461 3.83055 3.90617 3.91314 3.92521 3.97203 3.98893 4.06661 4.09945 4.12502 4.13889 4.15103 4.15633 4.16730 4.19849 4.21206 4.22378 4.24728 4.27155 4.32525 4.34730 4.37684 4.39410 4.40833 4.63814 4.65527 4.66466 4.66742 4.68850 4.69867 4.70771 4.71863 4.73675 4.75316 4.76103 4.78241 4.78934 4.79682 4.80972 4.83841 4.86739 4.88722 4.90007 4.90772 4.91845 4.92000 4.95865 4.95890 5.01308 5.02059 5.02773 5.04148 5.04659 5.05016 5.08988 5.11872 5.12953 5.15020 5.19297 5.20154 5.22061 5.22566 5.23130 5.24427 5.25533 5.26731 5.28252 5.31279 5.32106 5.33412 5.34225 5.35058 5.36707 5.38107 5.39292 5.39749 5.42014 5.42862 5.45950 5.47744 5.48233 5.51228 5.53080 5.59137 5.60504 5.60582 5.61450 5.62440 5.62972 5.63697 5.63953 5.67255 5.69580 5.72019 5.76687 5.77976 5.80384 5.83342 5.84763 5.87360 5.91020 5.93008 5.97889 6.09781 6.43125 6.45191 6.49378 6.50696 6.53142 6.59217 6.65479 6.65917 6.66049 6.66220 6.68143 6.71535 6.72554 6.75281 6.80484 6.85998 6.87779 6.90567 6.94421 6.96878 6.97890 7.00565 7.01637 7.02651 7.03069 7.06835 7.07839 7.09340 7.10918 7.11838 7.12944 7.15378 7.22624 7.33795 7.36604 7.39554 7.42344 7.43681 7.65560 8.04800 8.07226 14.36481 14.37223 14.37587 14.38024 14.38710 14.38930 14.39149 14.39251 14.40124 14.41016 14.43449 14.45041 14.45437 14.45780 14.47725 14.50218 14.53314 14.58276 14.66141 14.68748 14.70523 14.70912 14.71228 14.72039 14.99071 15.08054 15.09142 15.09493 15.09759 15.09917 15.99553 19.34406 19.34980 19.36823 19.37353 19.37989 19.39973 19.40630 19.41403 19.44087 19.46724 19.52239 19.56813 19.58892 19.63206 19.65587 50.03729 50.05015 50.05782 50.06758 50.07388 50.19116 66.98705 67.06616 67.07291 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 B F F F O H H H H O H O H H H O H O H O H 1.350882 -0.529132 -0.597573 -0.514886 -0.947119 0.305344 0.483258 0.364702 0.372139 -0.835842 0.421654 -0.787195 0.351859 0.397992 0.410977 -0.801525 0.419103 -0.778443 0.287177 -0.832574 0.459200 -1.00000 2.3547 3.5657 0.9200 4.3709 -98.6746 -81.3944 -72.2166 0.7344 5.3192 -2.1633 -14.5794 2.7008 11.8786 0.7344 5.3192 -2.1633 22.9568 27.6265 3.6034 23.2690 -12.6112 6.1992 30.7847 21.6386 -12.8924 10.7022 -1518.8108 -1055.6738 -520.7256 32.0232 11.5750 -10.5821 -53.6574 16.1628 5.0001 -373.3027 -298.5994 -200.3960 0.0885 13.1232 -15.2168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1863674 RMSD=7.386e-09 Dipole=-1.1203731,-1.1106089,0.6844909 Quadrupole=-2.7117503,0.1980395,2.5137108,2.6810626,8.9935746,-4.832816 PG=C01 [X(B1F3H11O6)] 0 -1.0816667836 0.4547131529 1.3377668975 0 -0.2514737663 1.5269043781 1.8045881655 0 -2.2245124695 0.400358402 2.1687001568 0 -1.4880329022 0.777434445 0.0076781547 0 -0.3696534079 -0.8034425577 1.3052674851 0 -0.4054276935 -1.2577965601 2.1552763473 0 -0.7260570556 -1.8398759141 -0.1171393086 0 -0.3265085482 1.0787811146 -1.4357950154 0 2.4052805705 0.3937369688 0.4226217023 0 1.5581911349 -1.3372326819 -2.0091217005 0 0.7271371848 -1.7836845896 -1.7436823677 0 1.9346086911 2.2119511648 0.0765369895 0 1.2375691102 2.146388255 0.7491482754 0 1.9753213141 -1.1197555872 -1.1486081988 0 1.4715923925 1.9598555348 -0.7507763149 0 0.3969157339 1.2226935944 -2.0678030097 0 0.8161855356 0.3383921098 -2.1475470043 0 -0.8164667788 -2.3889683911 -0.9264889984 0 -1.5755394786 -2.0169793776 -1.3922235165 0 2.3556734443 -0.5696651308 0.5799306007 0 1.4333537688 -0.694148486 0.8847321488