Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF47 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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2509;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141453/Gau-6694.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141453/" 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/ CONF47 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 R22 1 1 1 1 5 5 7 7 8 8 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 19 12 18 16 18 19 18 20 11 14 15 13 15 20 17 19 21 1.4101 1.4229 1.4044 1.4409 0.9632 1.8458 1.8372 0.9797 0.9668 2.0527 2.1567 1.8119 0.9795 0.9642 0.9797 1.8243 0.9639 0.9792 1.8145 0.9611 0.9781 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A26 2 2 2 3 3 4 1 1 6 16 16 11 11 14 7 7 13 8 7 7 7 9 5 9 9 14 1 1 1 1 1 1 5 5 5 8 8 10 10 10 12 12 12 16 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 19 19 18 19 14 15 15 13 15 15 17 8 9 19 19 8 14 21 21 107.7922 108.9943 107.8632 107.3305 112.4835 112.2486 111.7607 117.7025 97.622 162.7672 138.5995 104.4266 93.7047 95.1657 93.8806 92.8368 103.6938 103.2554 90.5527 93.6062 102.7788 99.5466 101.8649 93.4883 104.1304 100.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 12 18 10 10 8 5 12 18 10 10 8 5 7 9 14 15 18 19 7 9 14 15 18 19 18 20 20 12 9 18 18 20 20 12 9 18 1 2 1 1 7 8 1 2 1 1 7 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1807 176.1164 172.9226 184.1589 172.5632 173.3981 172.3925 187.6721 173.1022 176.8443 187.0361 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 3 3 4 4 1 1 6 6 1 6 11 11 14 14 11 11 15 15 13 13 13 15 15 15 18 19 16 16 7 7 19 19 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 18 18 18 18 5 5 5 5 5 5 18 18 18 18 19 19 12 12 12 12 20 20 20 20 18 18 18 18 18 18 16 16 18 19 20 20 20 20 6 19 6 19 6 19 7 9 7 9 8 8 7 13 7 13 9 21 9 21 8 9 19 8 9 19 17 17 7 5 14 21 14 21 -173.9845 74.2445 67.2753 -44.4956 -53.8981 -165.6691 1.8512 -94.0647 -115.9854 148.0987 89.2459 -30.2739 77.0147 -16.328 -27.5278 -120.8705 -59.311 -163.8546 34.4711 -70.0726 -49.647 132.9158 33.2059 -153.3373 29.2256 -70.4843 -7.9769 -33.5414 63.4275 -9.4791 -39.49 60.9298 63.4808 163.9006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 653.3569860179 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= 1.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 29 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00155 0.00294 0.00385 0.00447 0.00586 0.00881 0.00914 0.01035 0.01209 0.01426 0.02077 0.02397 0.02927 0.03506 0.03856 0.04404 0.04756 0.04964 0.05329 0.05563 0.05636 0.06250 0.06405 0.06669 0.06938 0.07472 0.07836 0.08275 0.09021 0.09628 0.09976 0.10643 0.11345 0.13075 0.13849 0.16460 0.18581 0.25045 0.25199 0.29945 0.31169 0.41765 0.44073 0.46427 0.48677 0.49221 0.50762 0.51547 0.53266 0.54425 0.54798 0.54821 0.54999 0.56039 0.67001 1.02427 -2.18751575e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.69244 2.74196 2.67293 2.71161 1.82246 3.42137 3.58491 1.84996 1.83429 3.98409 4.12120 3.43042 1.85781 1.83473 1.85286 3.51128 1.83380 1.85289 3.47346 1.83218 1.85772 1.82390 1.86750 1.90387 1.89802 1.86373 1.95532 1.97203 1.94014 2.00677 1.75508 2.68513 2.29220 1.82735 1.58337 1.71923 1.56776 1.59106 1.80613 1.79155 1.47251 1.66423 1.79699 1.68132 1.80497 1.62438 1.83288 1.93116 2.86598 2.95370 3.04196 2.94281 3.13674 3.07320 3.06482 3.07525 3.25276 3.03332 3.19270 3.20758 -2.92889 1.37513 1.29372 -0.68545 -0.81234 -2.79151 -0.06236 -1.75738 -2.13301 2.45515 1.35238 -0.73275 1.42253 -0.13283 -0.40117 -1.95653 -1.09638 -2.95007 0.50118 -1.35250 -0.87082 2.22155 0.53655 -2.67975 0.41262 -1.27238 0.00511 -0.41153 1.06584 -0.34636 -0.65247 1.27518 1.14880 3.07646 -0.00006 0.00012 0.00005 0.00006 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00007 -0.00005 0.00000 0.00019 0.00010 -0.00001 -0.00005 0.00225 0.00203 -0.00032 0.00002 -0.00001 -0.00007 0.00078 -0.00002 -0.00005 0.00073 0.00001 0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00006 -0.00073 -0.00077 -0.00067 0.00004 -0.00052 -0.00005 0.00019 -0.00004 0.00002 0.00005 -0.00029 0.00033 0.00001 0.00015 0.00002 -0.00042 -0.00001 -0.00028 -0.00009 0.00026 0.00006 -0.00020 0.00004 0.00025 -0.00011 0.00007 -0.00020 -0.00014 -0.00017 0.00001 -0.00077 0.00019 -0.00073 0.00023 -0.00071 0.00025 0.00004 -0.00030 0.00045 0.00011 -0.00027 0.00022 -0.00000 -0.00018 0.00002 -0.00016 0.00065 0.00084 0.00014 0.00032 -0.00024 -0.00008 -0.00024 -0.00026 -0.00010 -0.00026 -0.00105 -0.00010 0.00108 0.00005 -0.00010 -0.00049 -0.00004 -0.00044 -0.00021 0.00032 0.00004 0.00006 0.00001 0.00018 0.00058 -0.00004 0.00002 -0.00035 -0.00007 -0.00015 0.00004 0.00000 0.00003 0.00026 0.00003 -0.00001 0.00009 0.00002 -0.00002 0.00002 0.00003 0.00006 0.00009 -0.00007 -0.00013 0.00002 -0.00006 0.00008 -0.00025 0.00057 0.00046 -0.00002 0.00022 -0.00024 0.00012 0.00003 0.00003 -0.00004 0.00006 -0.00010 -0.00002 -0.00039 -0.00017 -0.00002 -0.00001 -0.00047 -0.00049 0.00011 0.00024 0.00002 -0.00004 -0.00032 -0.00006 0.00008 -0.00011 0.00011 0.00026 -0.00028 -0.00034 -0.00004 -0.00035 -0.00005 -0.00018 0.00012 -0.00032 -0.00020 -0.00008 0.00003 -0.00014 0.00005 0.00036 0.00022 0.00035 0.00021 -0.00026 -0.00021 -0.00005 -0.00001 0.00015 -0.00009 0.00033 0.00012 -0.00013 0.00030 0.00002 -0.00003 0.00025 0.00020 -0.00030 -0.00078 -0.00035 -0.00083 -0.00023 0.00040 -0.00003 0.00000 0.00001 0.00038 0.00069 -0.00005 -0.00003 0.00190 0.00196 -0.00047 0.00005 -0.00001 -0.00004 0.00105 0.00001 -0.00006 0.00082 0.00003 0.00002 0.00001 0.00001 0.00011 0.00006 -0.00011 -0.00012 0.00005 -0.00005 0.00002 -0.00098 -0.00020 -0.00022 0.00002 -0.00030 -0.00029 0.00031 -0.00001 0.00005 0.00001 -0.00023 0.00023 -0.00001 -0.00024 -0.00015 -0.00044 -0.00002 -0.00075 -0.00058 0.00038 0.00030 -0.00018 -0.00000 -0.00007 -0.00017 0.00015 -0.00031 -0.00003 0.00010 -0.00027 -0.00111 0.00015 -0.00109 0.00018 -0.00089 0.00037 -0.00028 -0.00050 0.00037 0.00015 -0.00040 0.00028 0.00036 0.00005 0.00037 0.00005 0.00040 0.00063 0.00009 0.00031 -0.00009 -0.00017 0.00009 -0.00014 -0.00023 0.00004 -0.00103 -0.00013 0.00133 0.00025 -0.00040 -0.00127 -0.00039 -0.00126 2.69221 2.74236 2.67290 2.71162 1.82247 3.42174 3.58560 1.84991 1.83425 3.98599 4.12316 3.42995 1.85787 1.83473 1.85282 3.51232 1.83382 1.85283 3.47428 1.83221 1.85774 1.82391 1.86751 1.90398 1.89808 1.86362 1.95520 1.97208 1.94009 2.00679 1.75410 2.68492 2.29198 1.82738 1.58307 1.71894 1.56807 1.59105 1.80618 1.79156 1.47228 1.66445 1.79698 1.68108 1.80482 1.62394 1.83286 1.93041 2.86540 2.95408 3.04226 2.94263 3.13673 3.07313 3.06465 3.07539 3.25245 3.03329 3.19279 3.20731 -2.93000 1.37529 1.29263 -0.68527 -0.81324 -2.79114 -0.06263 -1.75788 -2.13264 2.45529 1.35198 -0.73247 1.42289 -0.13279 -0.40081 -1.95648 -1.09599 -2.94944 0.50127 -1.35219 -0.87090 2.22138 0.53664 -2.67989 0.41240 -1.27234 0.00409 -0.41165 1.06716 -0.34611 -0.65287 1.27391 1.14841 3.07519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.001644 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 7 7 8 8 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 19 12 18 16 18 19 18 20 11 14 15 13 15 20 17 19 21 1.4248 1.451 1.4145 1.4349 0.9644 1.8105 1.8971 0.979 0.9707 2.1083 2.1808 1.8153 0.9831 0.9709 0.9805 1.8581 0.9704 0.9805 1.8381 0.9695 0.9831 0.9652 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 2 2 2 3 3 4 1 1 6 16 16 11 11 14 7 7 13 8 7 7 7 9 5 9 9 14 1 1 1 1 1 1 5 5 5 8 8 10 10 10 12 12 12 16 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 19 19 18 19 14 15 15 13 15 15 17 8 9 19 19 8 14 21 21 107.0 109.0837 108.7485 106.7839 112.0318 112.9892 111.1618 114.9794 100.5586 153.8464 131.3333 104.6997 90.7203 98.5048 89.8258 91.1612 103.4836 102.6481 84.3685 95.3532 102.9598 96.3325 103.4169 93.0699 105.0162 110.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 18 10 10 8 5 12 18 10 10 8 7 9 14 15 18 19 7 9 14 15 18 18 20 20 12 9 18 18 20 20 12 9 1 2 1 1 7 8 1 2 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2347 174.2916 168.6108 179.7217 176.0815 175.6013 176.1986 186.3697 173.7966 182.928 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 3 3 4 4 1 1 6 6 1 6 11 11 14 14 11 11 15 15 13 13 13 15 15 15 18 19 16 16 7 7 19 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 18 18 18 5 5 5 5 5 5 18 18 18 18 19 19 12 12 12 12 20 20 20 20 18 18 18 18 18 18 16 16 18 19 20 20 20 6 19 6 19 6 19 7 9 7 9 8 8 7 13 7 13 9 21 9 21 8 9 19 8 9 19 17 17 7 5 14 21 14 -167.813 78.7893 74.1246 -39.2731 -46.5439 -159.9416 -3.5727 -100.6905 -122.2127 140.6695 77.4857 -41.9833 81.5048 -7.6107 -22.9856 -112.1011 -62.8182 -169.0266 28.7157 -77.4928 -49.8943 127.2854 30.7418 -153.5382 23.6415 -72.9021 0.293 -23.5788 61.0679 -19.8449 -37.3839 73.0624 65.8215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0211399007 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:-1.7114,.1354,-.2332;-1.4483,-1.0246,-.9905;-1.071,1.2303,-.8782;-3.0926,.3892,-.2508;-1.2143,-.0855,1.101;-1.4476,.6373,1.6933;1.7934,.3872,.477;.9397,2.0591,1.7763;2.1954,-1.5492,1.2219;1.3187,-2.1158,-1.5591;.3855,-1.964,-1.3696;1.8887,.6111,-1.344;1.008,.9975,-1.4084;1.7148,-2.3202,-.6867;1.7375,-.3407,-1.5178;.4455,2.8897,1.7518;-.1478,2.7711,1.005;1.5744,.1436,1.4004;.613,-.0308,1.3559;2.4907,-2.4423,.949;3.4179,-2.3234,.7199; 0.000000 1.410145 0.000000 1.422940 2.289003 0.000000 1.404440 2.291318 2.277677 0.000000 1.440924 2.304632 2.381008 2.362448 0.000000 2.008227 3.156728 2.665680 2.558781 0.963162 0.000000 3.584903 3.828219 3.279038 4.939928 3.107888 3.470687 0.000000 3.842866 4.782014 3.431715 4.812264 3.113732 2.779860 2.283040 0.000000 4.496543 4.294938 4.775498 5.821520 3.712563 4.274875 2.113317 3.860578 0.000000 4.000905 3.028152 4.167748 5.238903 4.196909 5.080308 3.261289 5.357095 2.970462 0.000000 3.177463 2.094986 3.544916 4.345932 3.491743 4.416847 3.304580 5.137092 3.188051 0.964180 0.000000 3.797486 3.733072 3.059444 5.104680 4.011485 4.511814 1.837206 3.568463 3.368193 2.794098 2.981819 0.000000 3.085354 3.208863 2.158146 4.304071 3.522611 3.972407 2.131686 3.357740 3.848895 3.132339 3.026443 0.963880 0.000000 4.239637 3.431556 4.516966 5.535532 4.095005 4.940803 2.947937 5.083845 2.113794 0.979692 1.536266 3.009101 3.468041 0.000000 3.711100 3.300795 3.281004 5.046645 3.954352 4.627384 2.124221 4.152962 3.029227 1.824321 2.117806 0.979241 1.528027 2.147040 0.000000 4.022265 5.140876 3.459831 4.772964 3.468455 2.942826 3.115149 0.966773 4.800666 6.064562 5.771051 4.105948 3.726099 5.890653 4.774412 0.000000 3.305333 4.481223 2.602545 3.990346 3.050745 2.591566 3.119256 1.511426 4.919592 5.710233 5.323975 3.785608 3.210344 5.679098 4.427462 0.961077 0.000000 3.669539 4.027119 3.656653 4.956632 2.814064 3.076043 0.979749 2.052697 1.811874 3.732081 3.678050 2.801606 2.989864 3.231951 2.962598 2.989821 3.166405 0.000000 2.820645 3.277542 3.068806 4.060771 1.845790 2.192309 1.529886 2.156716 2.197144 3.652703 3.349242 3.054357 2.975736 3.259947 3.101460 2.951965 2.924502 0.978116 0.000000 5.069579 4.613810 5.432549 6.374269 4.393722 5.054548 2.952180 4.832511 0.979481 2.787635 3.168048 3.865712 4.425853 1.814515 3.327083 5.766938 5.843337 2.780321 3.083302 0.000000 5.767525 5.318997 5.944149 7.119536 5.158552 5.778102 3.169493 5.144355 1.531637 3.105398 3.700022 3.899943 4.622305 2.208832 3.429607 6.089050 6.224916 3.153985 3.678050 0.962423 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:1.5941,-.7928,-.2231;.75,-1.9165,-.1082;1.6105,-.1306,1.0362;2.9034,-1.2294,-.4833;1.0776,.0419,-1.278;1.6647,.7815,-1.468;-1.2481,1.3178,.3414;.3762,2.8508,-.1318;-2.5913,.5864,-1.117;-2.188,-1.7931,.6148;-1.3104,-1.9853,.2648;-1.243,.462,1.9671;-.2916,.3079,1.9568;-2.6177,-1.2577,-.0842;-1.6153,-.3613,1.5896;1.2315,3.1947,.1595;1.6622,2.4231,.5373;-1.1733,1.5876,-.5975;-.4463,1.0228,-.9277;-3.3149,-.0592,-1.2546;-4.0465,.2944,-.7388; 0.9198998 0.6366404 0.4965177 -24.63370 -24.63090 -24.62932 -19.12253 -19.11930 -19.11907 -19.11871 -19.11602 -19.10522 -6.83745 -1.18915 -1.14502 -1.14111 -1.02360 -1.01220 -1.01031 -1.00535 -0.99670 -0.98918 -0.56409 -0.53052 -0.52852 -0.52688 -0.52430 -0.52100 -0.51578 -0.49139 -0.48625 -0.42511 -0.41778 -0.41307 -0.40836 -0.40231 -0.39849 -0.39632 -0.39419 -0.37727 -0.37489 -0.35908 -0.34621 -0.32418 -0.32081 -0.31990 -0.31823 -0.31404 -0.30580 -0.00301 0.02562 0.02990 0.03446 0.06412 0.08344 0.08921 0.09869 0.11001 0.12364 0.13525 0.14028 0.14736 0.14958 0.15657 0.16037 0.17302 0.18042 0.18224 0.19292 0.19822 0.20431 0.22143 0.22360 0.22857 0.23673 0.23942 0.24578 0.25316 0.26187 0.26845 0.27132 0.27691 0.28010 0.28171 0.28233 0.28726 0.30405 0.30797 0.31455 0.32975 0.35151 0.36121 0.37599 0.38235 0.39615 0.40719 0.41427 0.43399 0.45893 0.47760 0.48567 0.50580 0.51363 0.51932 0.54010 0.54547 0.55368 0.55821 0.56338 0.56571 0.57258 0.59514 0.61582 0.63410 0.65152 0.66286 0.68305 0.69309 0.75894 0.94695 0.96135 0.96709 0.97144 0.98093 0.99574 1.00312 1.02128 1.02660 1.02901 1.04689 1.05572 1.06305 1.07759 1.08669 1.09936 1.11837 1.13331 1.17121 1.18059 1.22788 1.24883 1.26536 1.26868 1.27711 1.29726 1.30771 1.32120 1.34293 1.35383 1.35767 1.36905 1.37774 1.38435 1.39537 1.41574 1.42264 1.43188 1.44185 1.45014 1.46464 1.47185 1.47572 1.49793 1.51058 1.51980 1.53643 1.54636 1.56396 1.59435 1.62095 1.62547 1.66485 1.69433 1.71146 1.73168 1.76382 1.78290 1.79216 1.84448 1.98885 2.02210 2.03773 2.06580 2.09607 2.11047 2.13108 2.17285 2.22210 2.26628 2.27767 2.30692 2.31517 2.37119 2.38947 2.41324 2.48527 2.52016 2.61854 2.66851 2.66915 2.70382 2.71204 2.74268 2.75532 2.75747 2.78907 2.81459 3.08128 3.09095 3.10708 3.12079 3.12874 3.13126 3.14861 3.15205 3.15570 3.16839 3.18418 3.22423 3.24305 3.30805 3.33206 3.34502 3.35957 3.40180 3.52949 3.66552 3.70677 3.73599 3.75133 3.79492 3.80579 3.81767 3.81984 3.83766 3.84581 3.85422 3.87200 3.89005 3.91575 3.92716 3.93646 3.94176 3.95158 3.96773 3.99489 4.11892 4.24034 4.26471 4.37518 4.66030 4.67118 4.95618 5.02750 5.03642 5.06075 5.10168 5.16036 5.30812 5.35082 5.37217 5.40680 5.44479 5.47828 5.57282 5.68083 5.69594 5.70161 5.70955 5.76174 6.31110 6.32386 6.33849 6.39749 6.42201 6.45389 6.45571 6.59526 6.61753 14.58225 49.86955 49.89141 49.91975 49.92894 49.94701 49.97321 66.83809 66.85109 66.86301 1-A. -3.1361 1.7256 -0.2616 3.5891 -81.5982 -94.9172 -77.4372 -1.6854 0.2975 -2.5291 3.0526 -10.2663 7.2137 -1.6854 0.2975 -2.5291 -49.1668 -62.8530 -4.7997 -14.3634 38.0931 9.5435 29.9139 -1.4053 -5.5956 -6.7917 -1378.4341 -1264.9250 -490.8633 -39.0881 -22.2001 -128.3627 -1.6971 5.6848 -19.0247 -489.8574 -387.2380 -236.3163 -6.6005 17.7570 4.7817 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; 0.000000 1.424777 0.000000 1.450981 2.311751 0.000000 1.414453 2.312672 2.300284 0.000000 1.434923 2.324483 2.392988 2.375933 0.000000 1.997054 3.165980 2.715291 2.519524 0.964404 0.000000 3.553749 3.824555 3.186048 4.912346 3.117400 3.556961 0.000000 3.679279 4.655504 3.084195 4.637407 3.141081 2.936877 2.235661 0.000000 4.367140 4.227088 4.652461 5.702590 3.554502 4.154838 2.141322 3.922317 0.000000 3.830767 2.839825 4.051490 5.073070 4.020843 4.945820 3.255479 5.219709 2.981913 0.000000 2.969895 1.884119 3.388676 4.147685 3.292915 4.241415 3.279419 4.944755 3.193887 0.970898 0.000000 3.688481 3.610332 2.894095 4.975028 3.979375 4.562760 1.897054 3.384664 3.496179 2.822193 2.940540 0.000000 2.913033 3.039746 1.952792 4.114033 3.408472 3.937566 2.128217 3.065125 3.853911 3.105987 2.910078 0.970406 0.000000 4.066613 3.267080 4.395498 5.370286 3.901609 4.790335 2.961675 5.017249 2.130394 0.980491 1.545034 3.092709 3.461442 0.000000 3.615653 3.187022 3.165265 4.943911 3.905027 4.646673 2.153044 3.995471 3.127226 1.858087 2.107247 0.980508 1.531926 2.225470 0.000000 3.701607 4.830374 2.905150 4.433750 3.424706 3.084649 3.007241 0.970662 4.804897 5.760327 5.393422 3.749560 3.242346 5.688684 4.447063 0.000000 2.879552 4.018644 1.963983 3.594535 2.907007 2.699356 2.933267 1.514708 4.743728 5.224869 4.759648 3.342484 2.642512 5.284335 3.973794 0.969548 0.000000 3.610075 4.023637 3.533736 4.905154 2.790795 3.112488 0.978956 2.108290 1.815300 3.710031 3.638945 2.849658 2.940860 3.225614 2.989005 3.010133 3.075440 0.000000 2.744291 3.273322 2.934820 3.997076 1.810510 2.201800 1.535066 2.180847 2.157637 3.585097 3.263982 3.052513 2.864647 3.202039 3.092447 2.914515 2.760154 0.983064 0.000000 4.877795 4.473529 5.293524 6.183417 4.151895 4.845600 2.998223 4.886090 0.983113 2.811822 3.172410 4.034385 4.456817 1.838075 3.462879 5.747795 5.619243 2.785848 3.016621 0.000000 5.709341 5.298319 5.971980 7.052950 5.016006 5.672051 3.347358 5.314103 1.545880 3.285760 3.844148 4.297049 4.884585 2.358214 3.773150 6.212338 6.169989 3.234921 3.691884 0.965166 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:1.4677,-.8111,-.2523;.6237,-1.8906,.1381;1.5753,.0776,.8896;2.7671,-1.3087,-.5066;.8851,-.1582,-1.3895;1.5102,.4514,-1.7991;-1.2229,1.457,.2431;.5345,2.7478,-.25;-2.5894,.5455,-1.1307;-2.1064,-1.6132,.8689;-1.2167,-1.8096,.5337;-1.0196,.739,1.9872;-.0856,.5543,1.7991;-2.5652,-1.1802,.1183;-1.4742,-.0881,1.7214;1.4271,2.8724,.1106;1.6575,1.9826,.4191;-1.1729,1.6051,-.7233;-.4777,.971,-1.0078;-3.2642,-.1607,-1.2421;-4.0971,.2442,-.9705; 0.9625396 0.6627354 0.5374590 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= 1.91D-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 -1.23384534e+00 6.78900151e-01 -1.02939212e-01 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 0.004375502 -0.000842679 0.005764597 0.003126090 -0.009074701 -0.005659719 0.005906328 0.007206145 -0.002728692 -0.010670252 0.002084976 -0.000067229 0.002596714 -0.001179270 0.003459868 -0.000773559 0.001154018 0.000021246 0.000960761 0.000523905 -0.001195498 0.002992047 -0.005043358 0.000206999 -0.001093088 0.003193498 0.001125222 0.002192655 0.000049622 -0.002357630 -0.005512625 0.001322106 0.000564070 0.003270277 0.001121940 0.000280056 -0.004999919 0.002338774 0.000099334 0.000763895 -0.001075940 0.001787924 0.000274606 -0.002404709 -0.000833909 0.000459734 0.004356198 0.002907799 -0.003594830 -0.000614260 -0.004084666 0.001478480 0.000844862 0.002111397 -0.003786547 -0.000520242 -0.000755456 -0.001513796 -0.002790118 -0.000518696 0.003547528 -0.000650766 -0.000127020 0.010670252 0.003241149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144799202988 -783.144800841389 -0.000001638401 -783.144800833916 0.000000007473 -783.144800865052 -0.000000031137 -783.144800865516 -0.000000000464 -783.144800865525 -0.000000000009 -783.144800865538 -0.000000000014 -783.144800866 7 7.806419972175e+02 -3.200702510781e+03 9.725929073282e+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) PT20953.500S Wed Jun 28 09:21:16 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 1.024858 -0.494609 -0.500464 -0.462645 -0.868001 0.324285 0.396912 0.364981 0.426458 -0.741631 0.327417 -0.729882 0.321157 0.415282 0.393522 -0.683657 0.319364 -0.821578 0.419374 -0.742975 0.311832 -1.00000 -24.64167 -24.64161 -24.63441 -19.12200 -19.11656 -19.11629 -19.11584 -19.11564 -19.11215 -6.84927 -1.19234 -1.15084 -1.14653 -1.01987 -1.00878 -1.00675 -1.00210 -0.99788 -0.99064 -0.57101 -0.53162 -0.53152 -0.52631 -0.52336 -0.51898 -0.51262 -0.49384 -0.48870 -0.42974 -0.42197 -0.41941 -0.41334 -0.40399 -0.39580 -0.39407 -0.39289 -0.37953 -0.37613 -0.36581 -0.35294 -0.32308 -0.31988 -0.31734 -0.31657 -0.31236 -0.31117 -0.00147 0.02720 0.03159 0.03502 0.06565 0.08499 0.09081 0.10081 0.10987 0.12972 0.13863 0.14257 0.15071 0.15319 0.16016 0.16347 0.17042 0.18326 0.18570 0.19351 0.20173 0.20592 0.21853 0.22498 0.23283 0.23711 0.24437 0.24645 0.25447 0.26167 0.26643 0.26834 0.27453 0.27821 0.28419 0.28706 0.29511 0.30053 0.30391 0.31973 0.32930 0.34805 0.35531 0.35649 0.37730 0.39610 0.40287 0.42505 0.43261 0.45420 0.46902 0.49201 0.49679 0.51082 0.51805 0.53704 0.54251 0.55300 0.55691 0.56865 0.58205 0.58415 0.59451 0.61064 0.63858 0.64893 0.65997 0.68439 0.70072 0.76296 0.94147 0.95996 0.96808 0.97353 0.98681 1.00025 1.00560 1.02509 1.03268 1.04183 1.05524 1.06543 1.06843 1.07647 1.09116 1.11337 1.11484 1.13943 1.16542 1.17547 1.23881 1.25029 1.25382 1.27747 1.28309 1.29406 1.31667 1.32629 1.33715 1.35453 1.36034 1.36775 1.36889 1.37797 1.39530 1.41026 1.41611 1.42489 1.43461 1.44433 1.45309 1.45954 1.48046 1.49736 1.51105 1.52931 1.54543 1.55644 1.56915 1.59510 1.61817 1.63261 1.67030 1.70582 1.73116 1.74296 1.77405 1.78120 1.78867 1.85084 1.99062 2.01162 2.03456 2.06417 2.10253 2.13751 2.19011 2.21511 2.22587 2.25752 2.27877 2.30656 2.32671 2.36394 2.38692 2.42563 2.48428 2.54089 2.57767 2.66159 2.68055 2.70987 2.71953 2.73128 2.74533 2.76970 2.79306 2.82965 3.07875 3.08513 3.10822 3.11124 3.12275 3.12764 3.14513 3.15109 3.15728 3.16458 3.17612 3.20904 3.24348 3.29957 3.33494 3.34549 3.36064 3.41533 3.52193 3.66666 3.70623 3.72637 3.75983 3.79068 3.80307 3.81137 3.82937 3.84281 3.84619 3.85659 3.87133 3.88370 3.91767 3.93005 3.93314 3.93934 3.94862 3.95295 3.98451 4.09853 4.21314 4.23131 4.35480 4.65030 4.65892 4.96820 5.01298 5.03680 5.05926 5.09618 5.14710 5.30450 5.34562 5.37880 5.40081 5.44025 5.47637 5.56592 5.66271 5.67971 5.69729 5.70427 5.75563 6.31791 6.32640 6.34227 6.41828 6.43965 6.45386 6.49742 6.62851 6.64488 14.55221 49.86983 49.89046 49.91460 49.92652 49.94095 49.97012 66.83207 66.84790 66.86136 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 1.032424 -0.484772 -0.511662 -0.454404 -0.855056 0.332767 0.372583 0.335010 0.414796 -0.752177 0.326842 -0.740108 0.328069 0.414589 0.389765 -0.682664 0.331113 -0.801081 0.434512 -0.750457 0.319910 -1.00000 -1.31354047e+00 5.68075036e-01 -8.00898505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3387 1.4439 -2.0357 4.1684 -78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507 4.3056 -10.3559 6.0503 -5.4731 0.6274 -4.0507 -63.8568 -45.8471 -14.4117 -19.0557 28.8652 -2.7152 30.7737 -1.9121 -8.2773 -6.8370 -1211.7933 -1071.1603 -519.1095 -71.8707 23.1946 -114.1185 -0.9912 -0.4396 -31.4115 -475.2251 -349.6991 -239.1731 -12.9316 15.4402 -1.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1448009 1.299E-9 3.497E-5 2.9336241,-6.915869,3.9822449,-3.7146657,-0.1406592,-4.5563612 C01 [X(B1F3H11O6)] 1.1438968 -0.6740533 0.9626466 -0.000027956 -0.000157594 -0.000040778 -0.000011128 0.000056430 0.000024838 0.000052683 0.000110832 -0.000028183 -0.000044637 0.000010307 -0.000009974 0.000011857 -0.000019327 0.000032168 0.000007520 -0.000003975 0.000006730 -0.000011185 -0.000000512 0.000058606 -0.000000942 -0.000006593 0.000014702 -0.000020210 0.000030403 -0.000004444 -0.000000886 0.000013808 -0.000066316 -0.000013412 -0.000004385 -0.000004760 0.000028990 0.000003408 -0.000017523 -0.000027332 0.000023353 0.000009317 0.000018816 0.000011359 0.000018528 0.000016333 0.000025097 0.000007713 0.000002527 0.000014163 0.000038109 -0.000014372 -0.000017362 0.000005416 -0.000030758 -0.000024828 -0.000012462 0.000064223 -0.000023872 -0.000003438 -0.000015442 -0.000037189 0.000007215 0.000015311 -0.000003521 -0.000035463 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF47 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; Optimization acidity/ CONF47 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/CONF47/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 7 7 8 8 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 6 19 12 18 16 18 19 18 20 11 14 15 13 15 20 17 19 21 1.4248 1.451 1.4145 1.4349 0.9644 1.8105 1.8971 0.979 0.9707 2.1083 2.1808 1.8153 0.9831 0.9709 0.9805 1.8581 0.9704 0.9805 1.8381 0.9695 0.9831 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 2 2 2 3 3 4 1 1 6 16 16 11 11 14 7 7 13 8 7 7 7 9 5 9 9 14 1 1 1 1 1 1 5 5 5 8 8 10 10 10 12 12 12 16 18 18 18 18 19 20 20 20 3 4 5 4 5 5 6 19 19 18 19 14 15 15 13 15 15 17 8 9 19 19 8 14 21 21 107.0 109.0837 108.7485 106.7839 112.0318 112.9892 111.1618 114.9794 100.5586 153.8464 131.3333 104.6997 90.7203 98.5048 89.8258 91.1612 103.4836 102.6481 84.3685 95.3532 102.9598 96.3325 103.4169 93.0699 105.0162 110.6472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 12 18 10 10 8 5 12 18 10 10 8 5 7 9 14 15 18 19 7 9 14 15 18 19 18 20 20 12 9 18 18 20 20 12 9 18 1 2 1 1 7 8 1 2 1 1 7 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.2083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2347 174.2916 168.6108 179.7217 176.0815 175.6013 176.1986 186.3697 173.7966 182.928 183.7807 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 3 3 4 4 1 1 6 6 1 6 11 11 14 14 11 11 15 15 13 13 13 15 15 15 18 19 16 16 7 7 19 19 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 18 18 18 18 5 5 5 5 5 5 18 18 18 18 19 19 12 12 12 12 20 20 20 20 18 18 18 18 18 18 16 16 18 19 20 20 20 20 6 19 6 19 6 19 7 9 7 9 8 8 7 13 7 13 9 21 9 21 8 9 19 8 9 19 17 17 7 5 14 21 14 21 -167.813 78.7893 74.1246 -39.2731 -46.5439 -159.9416 -3.5727 -100.6905 -122.2127 140.6695 77.4857 -41.9833 81.5048 -7.6107 -22.9856 -112.1011 -62.8182 -169.0266 28.7157 -77.4928 -49.8943 127.2854 30.7418 -153.5382 23.6415 -72.9021 0.293 -23.5788 61.0679 -19.8449 -37.3839 73.0624 65.8215 176.2679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00094 0.00108 0.00175 0.00254 0.00366 0.00409 0.00485 0.00521 0.00590 0.00710 0.00768 0.00831 0.00911 0.00946 0.01088 0.01207 0.01229 0.01371 0.01494 0.01646 0.01784 0.01903 0.02096 0.02221 0.02891 0.03051 0.03984 0.04370 0.05436 0.06233 0.06334 0.07035 0.07691 0.08976 0.09961 0.14928 0.16385 0.16931 0.19001 0.21904 0.26234 0.29698 0.34521 0.38981 0.39917 0.43866 0.45071 0.46534 0.47009 0.49440 0.49862 0.50415 0.50873 0.52634 0.52818 0.76092 Angle between quadratic step and forces= 75.75 degrees. 1 2 3 0.00148980 0.00000353 0.00000000 0.00000393 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.69244 2.74196 2.67293 2.71161 1.82246 3.42137 3.58491 1.84996 1.83429 3.98409 4.12120 3.43042 1.85781 1.83473 1.85286 3.51128 1.83380 1.85289 3.47346 1.83218 1.85772 1.82390 1.86750 1.90387 1.89802 1.86373 1.95532 1.97203 1.94014 2.00677 1.75508 2.68513 2.29220 1.82735 1.58337 1.71923 1.56776 1.59106 1.80613 1.79155 1.47251 1.66423 1.79699 1.68132 1.80497 1.62438 1.83288 1.93116 2.86598 2.95370 3.04196 2.94281 3.13674 3.07320 3.06482 3.07525 3.25276 3.03332 3.19270 3.20758 -2.92889 1.37513 1.29372 -0.68545 -0.81234 -2.79151 -0.06236 -1.75738 -2.13301 2.45515 1.35238 -0.73275 1.42253 -0.13283 -0.40117 -1.95653 -1.09638 -2.95007 0.50118 -1.35250 -0.87082 2.22155 0.53655 -2.67975 0.41262 -1.27238 0.00511 -0.41153 1.06584 -0.34636 -0.65247 1.27518 1.14880 3.07646 -0.00006 0.00012 0.00005 0.00006 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 0.00080 0.00013 0.00007 0.00002 0.00119 0.00346 -0.00021 -0.00009 0.00518 0.00436 -0.00123 0.00014 -0.00000 0.00010 0.00118 0.00007 -0.00006 0.00044 0.00008 -0.00017 0.00004 0.00009 0.00007 0.00020 -0.00023 -0.00028 0.00015 -0.00004 0.00080 -0.00176 -0.00115 -0.00065 -0.00013 0.00074 -0.00049 -0.00019 -0.00046 -0.00003 0.00004 -0.00169 0.00091 -0.00009 -0.00050 -0.00150 -0.00076 -0.00013 -0.00564 -0.00127 0.00089 0.00135 0.00007 -0.00078 -0.00080 -0.00164 0.00038 0.00013 0.00094 0.00085 -0.00059 -0.00235 -0.00058 -0.00241 -0.00064 -0.00201 -0.00024 0.00178 0.00082 0.00268 0.00172 0.00029 0.00109 0.00107 0.00121 0.00112 0.00126 -0.00051 0.00052 0.00024 0.00127 0.00023 -0.00044 0.00016 0.00016 -0.00051 0.00009 -0.00004 0.00108 0.00098 -0.00102 -0.00137 -0.00746 -0.00139 -0.00748 -0.00054 0.00080 0.00013 0.00007 0.00002 0.00119 0.00346 -0.00021 -0.00009 0.00518 0.00436 -0.00123 0.00014 -0.00000 0.00010 0.00118 0.00007 -0.00006 0.00044 0.00008 -0.00017 0.00004 0.00009 0.00007 0.00020 -0.00023 -0.00028 0.00015 -0.00004 0.00080 -0.00176 -0.00115 -0.00065 -0.00013 0.00074 -0.00049 -0.00019 -0.00046 -0.00004 0.00004 -0.00169 0.00091 -0.00009 -0.00050 -0.00150 -0.00076 -0.00014 -0.00564 -0.00127 0.00089 0.00135 0.00007 -0.00078 -0.00080 -0.00164 0.00038 0.00013 0.00094 0.00085 -0.00059 -0.00235 -0.00058 -0.00241 -0.00064 -0.00201 -0.00024 0.00178 0.00082 0.00269 0.00172 0.00029 0.00109 0.00107 0.00121 0.00112 0.00126 -0.00051 0.00051 0.00024 0.00127 0.00023 -0.00044 0.00016 0.00016 -0.00051 0.00009 -0.00004 0.00108 0.00098 -0.00102 -0.00137 -0.00746 -0.00139 -0.00748 2.69190 2.74276 2.67306 2.71168 1.82248 3.42255 3.58837 1.84975 1.83420 3.98927 4.12557 3.42919 1.85795 1.83473 1.85296 3.51245 1.83387 1.85283 3.47390 1.83226 1.85755 1.82394 1.86759 1.90394 1.89822 1.86350 1.95504 1.97218 1.94010 2.00757 1.75332 2.68397 2.29155 1.82723 1.58410 1.71875 1.56757 1.59060 1.80609 1.79159 1.47082 1.66514 1.79690 1.68082 1.80346 1.62362 1.83274 1.92552 2.86471 2.95459 3.04331 2.94288 3.13596 3.07240 3.06318 3.07562 3.25290 3.03427 3.19355 3.20699 -2.93123 1.37456 1.29131 -0.68609 -0.81436 -2.79175 -0.06057 -1.75656 -2.13033 2.45687 1.35267 -0.73166 1.42360 -0.13163 -0.40005 -1.95528 -1.09689 -2.94956 0.50143 -1.35124 -0.87059 2.22111 0.53671 -2.67959 0.41212 -1.27229 0.00507 -0.41045 1.06682 -0.34738 -0.65385 1.26772 1.14741 3.06897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.009248 0.001490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956733e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.3368892862 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) -0.0221742670 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424777 0.000000 1.450981 2.311751 0.000000 1.414453 2.312672 2.300284 0.000000 1.434923 2.324483 2.392988 2.375933 0.000000 1.997054 3.165980 2.715291 2.519524 0.964404 0.000000 3.553749 3.824555 3.186048 4.912346 3.117400 3.556961 0.000000 3.679279 4.655504 3.084195 4.637407 3.141081 2.936877 2.235661 0.000000 4.367140 4.227088 4.652461 5.702590 3.554502 4.154838 2.141322 3.922317 0.000000 3.830767 2.839825 4.051490 5.073070 4.020843 4.945820 3.255479 5.219709 2.981913 0.000000 2.969895 1.884119 3.388676 4.147685 3.292915 4.241415 3.279419 4.944755 3.193887 0.970898 0.000000 3.688481 3.610332 2.894095 4.975028 3.979375 4.562760 1.897054 3.384664 3.496179 2.822193 2.940540 0.000000 2.913033 3.039746 1.952792 4.114033 3.408472 3.937566 2.128217 3.065125 3.853911 3.105987 2.910078 0.970406 0.000000 4.066613 3.267080 4.395498 5.370286 3.901609 4.790335 2.961675 5.017249 2.130394 0.980491 1.545034 3.092709 3.461442 0.000000 3.615653 3.187022 3.165265 4.943911 3.905027 4.646673 2.153044 3.995471 3.127226 1.858087 2.107247 0.980508 1.531926 2.225470 0.000000 3.701607 4.830374 2.905150 4.433750 3.424706 3.084649 3.007241 0.970662 4.804897 5.760327 5.393422 3.749560 3.242346 5.688684 4.447063 0.000000 2.879552 4.018644 1.963983 3.594535 2.907007 2.699356 2.933267 1.514708 4.743728 5.224869 4.759648 3.342484 2.642512 5.284335 3.973794 0.969548 0.000000 3.610075 4.023637 3.533736 4.905154 2.790795 3.112488 0.978956 2.108290 1.815300 3.710031 3.638945 2.849658 2.940860 3.225614 2.989005 3.010133 3.075440 0.000000 2.744291 3.273322 2.934820 3.997076 1.810510 2.201800 1.535066 2.180847 2.157637 3.585097 3.263982 3.052513 2.864647 3.202039 3.092447 2.914515 2.760154 0.983064 0.000000 4.877795 4.473529 5.293524 6.183417 4.151895 4.845600 2.998223 4.886090 0.983113 2.811822 3.172410 4.034385 4.456817 1.838075 3.462879 5.747795 5.619243 2.785848 3.016621 0.000000 5.709341 5.298319 5.971980 7.052950 5.016006 5.672051 3.347358 5.314103 1.545880 3.285760 3.844148 4.297049 4.884585 2.358214 3.773150 6.212338 6.169989 3.234921 3.691884 0.965166 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:1.4677,-.8111,-.2523;.6237,-1.8906,.1381;1.5753,.0776,.8896;2.7671,-1.3087,-.5066;.8851,-.1582,-1.3895;1.5102,.4514,-1.7991;-1.2229,1.457,.2431;.5345,2.7478,-.25;-2.5894,.5455,-1.1307;-2.1064,-1.6132,.8689;-1.2167,-1.8096,.5337;-1.0196,.739,1.9872;-.0856,.5543,1.7991;-2.5652,-1.1802,.1183;-1.4742,-.0881,1.7214;1.4271,2.8724,.1106;1.6575,1.9826,.4191;-1.1729,1.6051,-.7233;-.4777,.971,-1.0078;-3.2642,-.1607,-1.2421;-4.0971,.2442,-.9705; 0.9625396 0.6627354 0.5374590 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= 1.91D-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 -783.144800865538 -783.144800866 1 7.806420011438e+02 -3.200702512319e+03 9.725929049399e+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= 3.28D+01 1.28D+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= 1.96D+00 1.80D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.35D-02 2.46D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.14D-04 1.36D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.38D-07 4.52D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.41D-10 1.77D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.42D-13 5.35D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.92D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.329 1.029 83.904 0.712 -0.346 82.155 83.289 0.645 78.755 0.457 -0.487 76.247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6359.100S Wed Jun 28 09:34:34 2023 -24.64167 -24.64161 -24.63441 -19.12200 -19.11656 -19.11629 -19.11584 -19.11564 -19.11215 -6.84927 -1.19234 -1.15084 -1.14653 -1.01987 -1.00878 -1.00675 -1.00210 -0.99788 -0.99064 -0.57101 -0.53162 -0.53152 -0.52631 -0.52336 -0.51898 -0.51262 -0.49384 -0.48870 -0.42974 -0.42197 -0.41941 -0.41334 -0.40399 -0.39580 -0.39407 -0.39289 -0.37953 -0.37613 -0.36581 -0.35294 -0.32308 -0.31988 -0.31734 -0.31657 -0.31236 -0.31117 -0.00147 0.02720 0.03159 0.03502 0.06565 0.08499 0.09081 0.10081 0.10987 0.12972 0.13863 0.14257 0.15071 0.15319 0.16016 0.16347 0.17042 0.18326 0.18570 0.19351 0.20173 0.20592 0.21853 0.22498 0.23283 0.23711 0.24437 0.24645 0.25447 0.26167 0.26643 0.26834 0.27453 0.27821 0.28419 0.28706 0.29511 0.30053 0.30391 0.31973 0.32930 0.34805 0.35531 0.35649 0.37730 0.39610 0.40287 0.42505 0.43261 0.45420 0.46902 0.49201 0.49679 0.51082 0.51805 0.53704 0.54251 0.55300 0.55691 0.56865 0.58205 0.58415 0.59451 0.61064 0.63858 0.64893 0.65997 0.68439 0.70072 0.76296 0.94147 0.95996 0.96808 0.97353 0.98681 1.00025 1.00560 1.02509 1.03268 1.04183 1.05524 1.06543 1.06843 1.07647 1.09116 1.11337 1.11484 1.13943 1.16542 1.17547 1.23881 1.25029 1.25382 1.27747 1.28309 1.29406 1.31667 1.32629 1.33715 1.35453 1.36034 1.36775 1.36889 1.37797 1.39530 1.41026 1.41611 1.42489 1.43461 1.44433 1.45309 1.45954 1.48046 1.49736 1.51105 1.52931 1.54543 1.55644 1.56915 1.59510 1.61817 1.63261 1.67030 1.70582 1.73116 1.74296 1.77405 1.78120 1.78867 1.85084 1.99062 2.01162 2.03456 2.06417 2.10253 2.13751 2.19011 2.21511 2.22587 2.25752 2.27877 2.30656 2.32671 2.36394 2.38692 2.42563 2.48428 2.54089 2.57767 2.66159 2.68055 2.70987 2.71953 2.73128 2.74533 2.76970 2.79306 2.82965 3.07875 3.08513 3.10822 3.11124 3.12275 3.12764 3.14513 3.15109 3.15728 3.16458 3.17612 3.20904 3.24348 3.29957 3.33494 3.34549 3.36064 3.41533 3.52193 3.66666 3.70623 3.72637 3.75983 3.79068 3.80307 3.81137 3.82937 3.84281 3.84619 3.85659 3.87133 3.88370 3.91767 3.93005 3.93314 3.93934 3.94862 3.95295 3.98451 4.09853 4.21314 4.23131 4.35480 4.65030 4.65892 4.96820 5.01298 5.03680 5.05926 5.09618 5.14710 5.30450 5.34562 5.37880 5.40081 5.44025 5.47637 5.56592 5.66271 5.67971 5.69729 5.70427 5.75563 6.31791 6.32640 6.34227 6.41828 6.43965 6.45386 6.49742 6.62851 6.64488 14.55221 49.86983 49.89046 49.91460 49.92652 49.94095 49.97012 66.83207 66.84790 66.86136 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 1.032424 -0.484772 -0.511662 -0.454404 -0.855056 0.332767 0.372583 0.335010 0.414796 -0.752177 0.326842 -0.740108 0.328069 0.414589 0.389765 -0.682664 0.331113 -0.801081 0.434512 -0.750457 0.319910 -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 1.032424 -0.484772 -0.511662 -0.454404 -0.522289 -0.010745 -0.022275 -0.016541 0.006014 -0.015750 -1.00000 -1.31354039e+00 5.68074926e-01 -8.00898599e-01 8.73289900e+01 1.02909518e+00 8.39038075e+01 7.11767135e-01 -3.45742947e-01 8.21549756e+01 -1.0814 -0.0009 0.0009 0.0012 6.3166 13.0080 43.0055 49.0669 53.3253 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1448009 8.964E-10 3.497E-5 0.1488808 0.1676217 -782.9771791 -782.9762349 -783.0425073 2.9336239,-6.9158692,3.9822453,-3.7146661,-0.1406588,-4.5563608 C01 [X(B1F3H11O6)] 1.1438967 -0.6740534 0.9626466 2.3323675 0.0072837 0.0716642 0.0049791 2.2660769 -0.0367849 0.0160351 -0.0277706 2.4232023 -0.7479929 0.1743148 0.1225255 0.1794975 -1.0426224 -0.3700045 0.1178872 -0.3699992 -0.9059901 -0.9202515 -0.285989 0.1206413 -0.3098604 -1.1406785 0.1825757 0.1354255 0.1785975 -0.8203243 -1.3716334 0.1318412 -0.0634608 0.1609787 -0.6161027 0.0227085 -0.0520934 0.0009224 -0.6426927 -1.1865591 -0.0635628 -0.2431596 -0.0836009 -0.7915343 0.1748864 -0.2228374 0.143504 -1.4106135 0.3982298 0.0688726 0.0174682 0.0744252 0.3354483 -0.0593564 -0.0097266 -0.0200961 0.3922919 0.3827099 0.0180635 -0.1011358 0.0015475 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0.1099901 0.1065013 -1.2671943 -0.0057247 0.0755684 -0.034726 -0.9584079 0.9755288 0.0489644 0.0426408 0.0709268 0.4209431 0.0175665 -0.0047139 0.0153424 0.3507464 -0.7329088 0.1890662 -0.07415 0.2234007 -1.0641653 0.0302603 -0.0419292 0.0228553 -1.075913 0.2893287 -0.0152947 -0.0003332 -0.0710445 0.3752296 -0.0217675 -0.0225812 -0.02016 0.4232015 84.8508128|-2.3906737|85.6425647|0.5728133|0.7532541|82.8943955 -0.000027958 -0.000157592 -0.000040776 -0.000011128 0.000056429 0.000024838 0.000052686 0.000110830 -0.000028184 -0.000044634 0.000010306 -0.000009974 0.000011858 -0.000019329 0.000032165 0.000007521 -0.000003974 0.000006731 -0.000011187 -0.000000515 0.000058610 -0.000000939 -0.000006595 0.000014703 -0.000020214 0.000030416 -0.000004444 -0.000000886 0.000013811 -0.000066313 -0.000013410 -0.000004383 -0.000004760 0.000029030 0.000003435 -0.000017528 -0.000027371 0.000023365 0.000009325 0.000018816 0.000011361 0.000018526 0.000016328 0.000025054 0.000007709 0.000002529 0.000014169 0.000038113 -0.000014377 -0.000017366 0.000005410 -0.000030753 -0.000024828 -0.000012461 0.000064218 -0.000023873 -0.000003440 -0.000015450 -0.000037199 0.000007216 0.000015322 -0.000003522 -0.000035465 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; 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/ CONF47 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 46 664.3368892862 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) -0.0221742670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424777 0.000000 1.450981 2.311751 0.000000 1.414453 2.312672 2.300284 0.000000 1.434923 2.324483 2.392988 2.375933 0.000000 1.997054 3.165980 2.715291 2.519524 0.964404 0.000000 3.553749 3.824555 3.186048 4.912346 3.117400 3.556961 0.000000 3.679279 4.655504 3.084195 4.637407 3.141081 2.936877 2.235661 0.000000 4.367140 4.227088 4.652461 5.702590 3.554502 4.154838 2.141322 3.922317 0.000000 3.830767 2.839825 4.051490 5.073070 4.020843 4.945820 3.255479 5.219709 2.981913 0.000000 2.969895 1.884119 3.388676 4.147685 3.292915 4.241415 3.279419 4.944755 3.193887 0.970898 0.000000 3.688481 3.610332 2.894095 4.975028 3.979375 4.562760 1.897054 3.384664 3.496179 2.822193 2.940540 0.000000 2.913033 3.039746 1.952792 4.114033 3.408472 3.937566 2.128217 3.065125 3.853911 3.105987 2.910078 0.970406 0.000000 4.066613 3.267080 4.395498 5.370286 3.901609 4.790335 2.961675 5.017249 2.130394 0.980491 1.545034 3.092709 3.461442 0.000000 3.615653 3.187022 3.165265 4.943911 3.905027 4.646673 2.153044 3.995471 3.127226 1.858087 2.107247 0.980508 1.531926 2.225470 0.000000 3.701607 4.830374 2.905150 4.433750 3.424706 3.084649 3.007241 0.970662 4.804897 5.760327 5.393422 3.749560 3.242346 5.688684 4.447063 0.000000 2.879552 4.018644 1.963983 3.594535 2.907007 2.699356 2.933267 1.514708 4.743728 5.224869 4.759648 3.342484 2.642512 5.284335 3.973794 0.969548 0.000000 3.610075 4.023637 3.533736 4.905154 2.790795 3.112488 0.978956 2.108290 1.815300 3.710031 3.638945 2.849658 2.940860 3.225614 2.989005 3.010133 3.075440 0.000000 2.744291 3.273322 2.934820 3.997076 1.810510 2.201800 1.535066 2.180847 2.157637 3.585097 3.263982 3.052513 2.864647 3.202039 3.092447 2.914515 2.760154 0.983064 0.000000 4.877795 4.473529 5.293524 6.183417 4.151895 4.845600 2.998223 4.886090 0.983113 2.811822 3.172410 4.034385 4.456817 1.838075 3.462879 5.747795 5.619243 2.785848 3.016621 0.000000 5.709341 5.298319 5.971980 7.052950 5.016006 5.672051 3.347358 5.314103 1.545880 3.285760 3.844148 4.297049 4.884585 2.358214 3.773150 6.212338 6.169989 3.234921 3.691884 0.965166 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:1.4677,-.8111,-.2523;.6237,-1.8906,.1381;1.5753,.0776,.8896;2.7671,-1.3087,-.5066;.8851,-.1582,-1.3895;1.5102,.4514,-1.7991;-1.2229,1.457,.2431;.5345,2.7478,-.25;-2.5894,.5455,-1.1307;-2.1064,-1.6132,.8689;-1.2167,-1.8096,.5337;-1.0196,.739,1.9872;-.0856,.5543,1.7991;-2.5652,-1.1802,.1183;-1.4742,-.0881,1.7214;1.4271,2.8724,.1106;1.6575,1.9826,.4191;-1.1729,1.6051,-.7233;-.4777,.971,-1.0078;-3.2642,-.1607,-1.2421;-4.0971,.2442,-.9705; 0.9625396 0.6627354 0.5374590 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= 1.91D-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 -783.144800865535 -783.144800866 1 7.806419953142e+02 -3.200702510220e+03 9.725929086702e+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. PT114.900S Wed Jun 28 09:34:49 2023 -24.64167 -24.64161 -24.63441 -19.12200 -19.11656 -19.11629 -19.11584 -19.11564 -19.11215 -6.84927 -1.19234 -1.15084 -1.14653 -1.01987 -1.00878 -1.00675 -1.00210 -0.99788 -0.99064 -0.57101 -0.53162 -0.53152 -0.52631 -0.52336 -0.51898 -0.51262 -0.49384 -0.48870 -0.42974 -0.42197 -0.41941 -0.41334 -0.40399 -0.39580 -0.39407 -0.39289 -0.37953 -0.37613 -0.36581 -0.35294 -0.32308 -0.31988 -0.31734 -0.31657 -0.31236 -0.31117 -0.00147 0.02720 0.03159 0.03502 0.06565 0.08499 0.09081 0.10081 0.10987 0.12972 0.13863 0.14257 0.15071 0.15319 0.16016 0.16347 0.17042 0.18326 0.18570 0.19351 0.20173 0.20592 0.21853 0.22498 0.23283 0.23711 0.24437 0.24645 0.25447 0.26167 0.26643 0.26834 0.27453 0.27821 0.28419 0.28706 0.29511 0.30053 0.30391 0.31973 0.32930 0.34805 0.35531 0.35649 0.37730 0.39610 0.40287 0.42505 0.43261 0.45420 0.46902 0.49201 0.49679 0.51082 0.51805 0.53704 0.54251 0.55300 0.55691 0.56865 0.58205 0.58415 0.59451 0.61064 0.63858 0.64893 0.65997 0.68439 0.70072 0.76296 0.94147 0.95996 0.96808 0.97353 0.98681 1.00025 1.00560 1.02509 1.03268 1.04183 1.05524 1.06543 1.06843 1.07647 1.09116 1.11337 1.11484 1.13943 1.16542 1.17547 1.23881 1.25029 1.25382 1.27747 1.28309 1.29406 1.31667 1.32629 1.33715 1.35453 1.36034 1.36775 1.36889 1.37797 1.39530 1.41026 1.41611 1.42489 1.43461 1.44433 1.45309 1.45954 1.48046 1.49736 1.51105 1.52931 1.54543 1.55644 1.56915 1.59510 1.61817 1.63261 1.67030 1.70582 1.73116 1.74296 1.77405 1.78120 1.78867 1.85084 1.99062 2.01162 2.03456 2.06417 2.10253 2.13751 2.19011 2.21511 2.22587 2.25752 2.27877 2.30656 2.32671 2.36394 2.38692 2.42563 2.48428 2.54089 2.57767 2.66159 2.68055 2.70987 2.71953 2.73128 2.74533 2.76970 2.79306 2.82965 3.07875 3.08513 3.10822 3.11124 3.12275 3.12764 3.14513 3.15109 3.15728 3.16458 3.17612 3.20904 3.24348 3.29957 3.33494 3.34549 3.36064 3.41533 3.52193 3.66666 3.70623 3.72637 3.75983 3.79068 3.80307 3.81137 3.82937 3.84281 3.84619 3.85659 3.87133 3.88370 3.91767 3.93005 3.93314 3.93934 3.94862 3.95295 3.98451 4.09853 4.21314 4.23131 4.35480 4.65030 4.65892 4.96820 5.01298 5.03680 5.05926 5.09618 5.14710 5.30450 5.34562 5.37880 5.40081 5.44025 5.47637 5.56592 5.66271 5.67971 5.69729 5.70427 5.75563 6.31791 6.32640 6.34227 6.41828 6.43965 6.45386 6.49742 6.62851 6.64488 14.55221 49.86983 49.89046 49.91460 49.92652 49.94095 49.97012 66.83207 66.84790 66.86136 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 1.032424 -0.484772 -0.511662 -0.454404 -0.855056 0.332767 0.372583 0.335010 0.414796 -0.752177 0.326842 -0.740108 0.328069 0.414589 0.389765 -0.682664 0.331113 -0.801081 0.434512 -0.750457 0.319910 -1.00000 -3.3387 1.4439 -2.0357 4.1684 -78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507 4.3056 -10.3559 6.0503 -5.4731 0.6274 -4.0507 -63.8568 -45.8471 -14.4117 -19.0557 28.8652 -2.7152 30.7737 -1.9121 -8.2773 -6.8370 -1211.7934 -1071.1603 -519.1095 -71.8707 23.1946 -114.1185 -0.9912 -0.4396 -31.4115 -475.2251 -349.6991 -239.1731 -12.9316 15.4402 -1.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF47 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1448009 RMSD=1.234e-09 Dipole=1.1438969,-0.6740532,0.9626466 Quadrupole=2.9336242,-6.9158687,3.9822445,-3.7146651,-0.1406596,-4.5563614 PG=C01 [X(B1F3H11O6)] 0 -1.6028391458 0.1228536667 -0.1574641502 0 -1.3307847389 -0.9565858284 -1.0467252561 0 -0.9394956579 1.2948885878 -0.6975154834 0 -2.9906310028 0.3957813529 -0.1723882988 0 -1.1130371064 -0.2196399788 1.1470650112 0 -1.4412831831 0.394305606 1.8144484242 0 1.872337263 0.4243629808 0.5217808242 0 0.9221952441 2.1263742189 1.6165718596 0 2.1730811751 -1.5716475512 1.2364511859 0 1.2606084397 -1.9931530681 -1.5709554393 0 0.3371255936 -1.7713759754 -1.3693675997 0 1.8304706486 0.7616223296 -1.3445835329 0 0.9167961081 1.0784313015 -1.2638407091 0 1.6461894476 -2.2596131278 -0.7097415536 0 1.7249598052 -0.1943803379 -1.5351669894 0 0.3460651729 2.8701022447 1.3775578719 0 -0.1978211756 2.4974033104 0.6667081523 0 1.6381498333 0.1519396945 1.4324378586 0 0.6734551223 -0.0259509834 1.3681413488 0 2.3513150211 -2.5011511176 0.9704303937 0 3.3131826842 -2.569418688 0.9292596769 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; 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/ CONF47 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 46 664.3368892862 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) -0.0221742670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424777 0.000000 1.450981 2.311751 0.000000 1.414453 2.312672 2.300284 0.000000 1.434923 2.324483 2.392988 2.375933 0.000000 1.997054 3.165980 2.715291 2.519524 0.964404 0.000000 3.553749 3.824555 3.186048 4.912346 3.117400 3.556961 0.000000 3.679279 4.655504 3.084195 4.637407 3.141081 2.936877 2.235661 0.000000 4.367140 4.227088 4.652461 5.702590 3.554502 4.154838 2.141322 3.922317 0.000000 3.830767 2.839825 4.051490 5.073070 4.020843 4.945820 3.255479 5.219709 2.981913 0.000000 2.969895 1.884119 3.388676 4.147685 3.292915 4.241415 3.279419 4.944755 3.193887 0.970898 0.000000 3.688481 3.610332 2.894095 4.975028 3.979375 4.562760 1.897054 3.384664 3.496179 2.822193 2.940540 0.000000 2.913033 3.039746 1.952792 4.114033 3.408472 3.937566 2.128217 3.065125 3.853911 3.105987 2.910078 0.970406 0.000000 4.066613 3.267080 4.395498 5.370286 3.901609 4.790335 2.961675 5.017249 2.130394 0.980491 1.545034 3.092709 3.461442 0.000000 3.615653 3.187022 3.165265 4.943911 3.905027 4.646673 2.153044 3.995471 3.127226 1.858087 2.107247 0.980508 1.531926 2.225470 0.000000 3.701607 4.830374 2.905150 4.433750 3.424706 3.084649 3.007241 0.970662 4.804897 5.760327 5.393422 3.749560 3.242346 5.688684 4.447063 0.000000 2.879552 4.018644 1.963983 3.594535 2.907007 2.699356 2.933267 1.514708 4.743728 5.224869 4.759648 3.342484 2.642512 5.284335 3.973794 0.969548 0.000000 3.610075 4.023637 3.533736 4.905154 2.790795 3.112488 0.978956 2.108290 1.815300 3.710031 3.638945 2.849658 2.940860 3.225614 2.989005 3.010133 3.075440 0.000000 2.744291 3.273322 2.934820 3.997076 1.810510 2.201800 1.535066 2.180847 2.157637 3.585097 3.263982 3.052513 2.864647 3.202039 3.092447 2.914515 2.760154 0.983064 0.000000 4.877795 4.473529 5.293524 6.183417 4.151895 4.845600 2.998223 4.886090 0.983113 2.811822 3.172410 4.034385 4.456817 1.838075 3.462879 5.747795 5.619243 2.785848 3.016621 0.000000 5.709341 5.298319 5.971980 7.052950 5.016006 5.672051 3.347358 5.314103 1.545880 3.285760 3.844148 4.297049 4.884585 2.358214 3.773150 6.212338 6.169989 3.234921 3.691884 0.965166 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:1.4677,-.8111,-.2523;.6237,-1.8906,.1381;1.5753,.0776,.8896;2.7671,-1.3087,-.5066;.8851,-.1582,-1.3895;1.5102,.4514,-1.7991;-1.2229,1.457,.2431;.5345,2.7478,-.25;-2.5894,.5455,-1.1307;-2.1064,-1.6132,.8689;-1.2167,-1.8096,.5337;-1.0196,.739,1.9872;-.0856,.5543,1.7991;-2.5652,-1.1802,.1183;-1.4742,-.0881,1.7214;1.4271,2.8724,.1106;1.6575,1.9826,.4191;-1.1729,1.6051,-.7233;-.4777,.971,-1.0078;-3.2642,-.1607,-1.2421;-4.0971,.2442,-.9705; 0.9625396 0.6627354 0.5374590 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= 1.91D-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 -783.144800865534 -783.144800866 1 7.806419953142e+02 -3.200702510220e+03 9.725929086702e+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. PT1565.900S Wed Jun 28 09:38:32 2023 -24.64167 -24.64161 -24.63441 -19.12200 -19.11656 -19.11629 -19.11584 -19.11564 -19.11215 -6.84927 -1.19234 -1.15084 -1.14653 -1.01987 -1.00878 -1.00675 -1.00210 -0.99788 -0.99064 -0.57101 -0.53162 -0.53152 -0.52631 -0.52336 -0.51898 -0.51262 -0.49384 -0.48870 -0.42974 -0.42197 -0.41941 -0.41334 -0.40399 -0.39580 -0.39407 -0.39289 -0.37953 -0.37613 -0.36581 -0.35294 -0.32308 -0.31988 -0.31734 -0.31657 -0.31236 -0.31117 -0.00147 0.02720 0.03159 0.03502 0.06565 0.08499 0.09081 0.10081 0.10987 0.12972 0.13863 0.14257 0.15071 0.15319 0.16016 0.16347 0.17042 0.18326 0.18570 0.19351 0.20173 0.20592 0.21853 0.22498 0.23283 0.23711 0.24437 0.24645 0.25447 0.26167 0.26643 0.26834 0.27453 0.27821 0.28419 0.28706 0.29511 0.30053 0.30391 0.31973 0.32930 0.34805 0.35531 0.35649 0.37730 0.39610 0.40287 0.42505 0.43261 0.45420 0.46902 0.49201 0.49679 0.51082 0.51805 0.53704 0.54251 0.55300 0.55691 0.56865 0.58205 0.58415 0.59451 0.61064 0.63858 0.64893 0.65997 0.68439 0.70072 0.76296 0.94147 0.95996 0.96808 0.97353 0.98681 1.00025 1.00560 1.02509 1.03268 1.04183 1.05524 1.06543 1.06843 1.07647 1.09116 1.11337 1.11484 1.13943 1.16542 1.17547 1.23881 1.25029 1.25382 1.27747 1.28309 1.29406 1.31667 1.32629 1.33715 1.35453 1.36034 1.36775 1.36889 1.37797 1.39530 1.41026 1.41611 1.42489 1.43461 1.44433 1.45309 1.45954 1.48046 1.49736 1.51105 1.52931 1.54543 1.55644 1.56915 1.59510 1.61817 1.63261 1.67030 1.70582 1.73116 1.74296 1.77405 1.78120 1.78867 1.85084 1.99062 2.01162 2.03456 2.06417 2.10253 2.13751 2.19011 2.21511 2.22587 2.25752 2.27877 2.30656 2.32671 2.36394 2.38692 2.42563 2.48428 2.54089 2.57767 2.66159 2.68055 2.70987 2.71953 2.73128 2.74533 2.76970 2.79306 2.82965 3.07875 3.08513 3.10822 3.11124 3.12275 3.12764 3.14513 3.15109 3.15728 3.16458 3.17612 3.20904 3.24348 3.29957 3.33494 3.34549 3.36064 3.41533 3.52193 3.66666 3.70623 3.72637 3.75983 3.79068 3.80307 3.81137 3.82937 3.84281 3.84619 3.85659 3.87133 3.88370 3.91767 3.93005 3.93314 3.93934 3.94862 3.95295 3.98451 4.09853 4.21314 4.23131 4.35480 4.65030 4.65892 4.96820 5.01298 5.03680 5.05926 5.09618 5.14710 5.30450 5.34562 5.37880 5.40081 5.44025 5.47637 5.56592 5.66271 5.67971 5.69729 5.70427 5.75563 6.31791 6.32640 6.34227 6.41828 6.43965 6.45386 6.49742 6.62851 6.64488 14.55221 49.86983 49.89046 49.91460 49.92652 49.94095 49.97012 66.83207 66.84790 66.86136 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 1.032424 -0.484772 -0.511662 -0.454404 -0.855056 0.332767 0.372583 0.335010 0.414796 -0.752177 0.326842 -0.740108 0.328069 0.414589 0.389765 -0.682664 0.331113 -0.801081 0.434512 -0.750457 0.319910 -1.00000 -3.3387 1.4439 -2.0357 4.1684 -78.8252 -93.4866 -77.0805 -5.4731 0.6274 -4.0507 4.3056 -10.3559 6.0503 -5.4731 0.6274 -4.0507 -63.8568 -45.8471 -14.4117 -19.0557 28.8652 -2.7152 30.7737 -1.9121 -8.2773 -6.8370 -1211.7934 -1071.1603 -519.1095 -71.8707 23.1946 -114.1185 -0.9912 -0.4396 -31.4115 -475.2251 -349.6991 -239.1731 -12.9316 15.4402 -1.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF47 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1448009 RMSD=1.234e-09 Dipole=1.1438969,-0.6740532,0.9626466 Quadrupole=2.9336242,-6.9158687,3.9822445,-3.7146651,-0.1406596,-4.5563614 PG=C01 [X(B1F3H11O6)] 0 -1.6028391458 0.1228536667 -0.1574641502 0 -1.3307847389 -0.9565858284 -1.0467252561 0 -0.9394956579 1.2948885878 -0.6975154834 0 -2.9906310028 0.3957813529 -0.1723882988 0 -1.1130371064 -0.2196399788 1.1470650112 0 -1.4412831831 0.394305606 1.8144484242 0 1.872337263 0.4243629808 0.5217808242 0 0.9221952441 2.1263742189 1.6165718596 0 2.1730811751 -1.5716475512 1.2364511859 0 1.2606084397 -1.9931530681 -1.5709554393 0 0.3371255936 -1.7713759754 -1.3693675997 0 1.8304706486 0.7616223296 -1.3445835329 0 0.9167961081 1.0784313015 -1.2638407091 0 1.6461894476 -2.2596131278 -0.7097415536 0 1.7249598052 -0.1943803379 -1.5351669894 0 0.3460651729 2.8701022447 1.3775578719 0 -0.1978211756 2.4974033104 0.6667081523 0 1.6381498333 0.1519396945 1.4324378586 0 0.6734551223 -0.0259509834 1.3681413488 0 2.3513150211 -2.5011511176 0.9704303937 0 3.3131826842 -2.569418688 0.9292596769 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:-1.6028,.1229,-.1575;-1.3308,-.9566,-1.0467;-.9395,1.2949,-.6975;-2.9906,.3958,-.1724;-1.113,-.2196,1.1471;-1.4413,.3943,1.8144;1.8723,.4244,.5218;.9222,2.1264,1.6166;2.1731,-1.5716,1.2365;1.2606,-1.9932,-1.571;.3371,-1.7714,-1.3694;1.8305,.7616,-1.3446;.9168,1.0784,-1.2638;1.6462,-2.2596,-.7097;1.725,-.1944,-1.5352;.3461,2.8701,1.3776;-.1978,2.4974,.6667;1.6381,.1519,1.4324;.6735,-.026,1.3681;2.3513,-2.5012,.9704;3.3132,-2.5694,.9293; 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/ CONF47 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 46 664.3368892862 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) -0.0221742670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424777 0.000000 1.450981 2.311751 0.000000 1.414453 2.312672 2.300284 0.000000 1.434923 2.324483 2.392988 2.375933 0.000000 1.997054 3.165980 2.715291 2.519524 0.964404 0.000000 3.553749 3.824555 3.186048 4.912346 3.117400 3.556961 0.000000 3.679279 4.655504 3.084195 4.637407 3.141081 2.936877 2.235661 0.000000 4.367140 4.227088 4.652461 5.702590 3.554502 4.154838 2.141322 3.922317 0.000000 3.830767 2.839825 4.051490 5.073070 4.020843 4.945820 3.255479 5.219709 2.981913 0.000000 2.969895 1.884119 3.388676 4.147685 3.292915 4.241415 3.279419 4.944755 3.193887 0.970898 0.000000 3.688481 3.610332 2.894095 4.975028 3.979375 4.562760 1.897054 3.384664 3.496179 2.822193 2.940540 0.000000 2.913033 3.039746 1.952792 4.114033 3.408472 3.937566 2.128217 3.065125 3.853911 3.105987 2.910078 0.970406 0.000000 4.066613 3.267080 4.395498 5.370286 3.901609 4.790335 2.961675 5.017249 2.130394 0.980491 1.545034 3.092709 3.461442 0.000000 3.615653 3.187022 3.165265 4.943911 3.905027 4.646673 2.153044 3.995471 3.127226 1.858087 2.107247 0.980508 1.531926 2.225470 0.000000 3.701607 4.830374 2.905150 4.433750 3.424706 3.084649 3.007241 0.970662 4.804897 5.760327 5.393422 3.749560 3.242346 5.688684 4.447063 0.000000 2.879552 4.018644 1.963983 3.594535 2.907007 2.699356 2.933267 1.514708 4.743728 5.224869 4.759648 3.342484 2.642512 5.284335 3.973794 0.969548 0.000000 3.610075 4.023637 3.533736 4.905154 2.790795 3.112488 0.978956 2.108290 1.815300 3.710031 3.638945 2.849658 2.940860 3.225614 2.989005 3.010133 3.075440 0.000000 2.744291 3.273322 2.934820 3.997076 1.810510 2.201800 1.535066 2.180847 2.157637 3.585097 3.263982 3.052513 2.864647 3.202039 3.092447 2.914515 2.760154 0.983064 0.000000 4.877795 4.473529 5.293524 6.183417 4.151895 4.845600 2.998223 4.886090 0.983113 2.811822 3.172410 4.034385 4.456817 1.838075 3.462879 5.747795 5.619243 2.785848 3.016621 0.000000 5.709341 5.298319 5.971980 7.052950 5.016006 5.672051 3.347358 5.314103 1.545880 3.285760 3.844148 4.297049 4.884585 2.358214 3.773150 6.212338 6.169989 3.234921 3.691884 0.965166 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:1.4677,-.8111,-.2523;.6237,-1.8906,.1381;1.5753,.0776,.8896;2.7671,-1.3087,-.5066;.8851,-.1582,-1.3895;1.5102,.4514,-1.7991;-1.2229,1.457,.2431;.5345,2.7478,-.25;-2.5894,.5455,-1.1307;-2.1064,-1.6132,.8689;-1.2167,-1.8096,.5337;-1.0196,.739,1.9872;-.0856,.5543,1.7991;-2.5652,-1.1802,.1183;-1.4742,-.0881,1.7214;1.4271,2.8724,.1106;1.6575,1.9826,.4191;-1.1729,1.6051,-.7233;-.4777,.971,-1.0078;-3.2642,-.1607,-1.2421;-4.0971,.2442,-.9705; 0.9625396 0.6627354 0.5374590 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= 4.80D-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 -783.149130983060 -783.182393601692 -0.033262618632 -783.182560448883 -0.000166847191 -783.182715376105 -0.000154927221 -783.182724253893 -0.000008877788 -783.182725138944 -0.000000885051 -783.182725154837 -0.000000015893 -783.182725162589 -0.000000007752 -783.182725162662 -0.000000000073 -783.182725163 9 7.805270786886e+02 -3.201038948677e+03 9.730063394553e+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. PT2288.900S Wed Jun 28 09:43:19 2023 -24.63979 -24.63963 -24.63257 -19.12168 -19.11612 -19.11565 -19.11559 -19.11527 -19.10998 -6.83917 -1.18866 -1.14796 -1.14353 -1.01833 -1.00707 -1.00528 -1.00038 -0.99566 -0.98877 -0.56756 -0.53006 -0.52902 -0.52468 -0.52160 -0.51744 -0.51030 -0.49099 -0.48577 -0.42841 -0.42112 -0.41901 -0.41254 -0.40345 -0.39557 -0.39369 -0.39266 -0.37878 -0.37547 -0.36495 -0.35176 -0.32317 -0.31994 -0.31722 -0.31659 -0.31238 -0.31052 -0.00190 0.02645 0.03103 0.03415 0.06395 0.08395 0.08974 0.09837 0.10707 0.12532 0.13449 0.14107 0.14743 0.14970 0.15602 0.15810 0.16816 0.18059 0.18395 0.18803 0.19529 0.20014 0.21218 0.22020 0.22450 0.23378 0.23656 0.24101 0.24657 0.25139 0.25467 0.26194 0.26414 0.26934 0.27367 0.27660 0.28040 0.28727 0.29213 0.30451 0.32085 0.32518 0.33956 0.34912 0.36672 0.38256 0.39289 0.40821 0.41376 0.41951 0.42899 0.43419 0.44715 0.47245 0.47913 0.48369 0.50056 0.51166 0.51518 0.51822 0.53774 0.54314 0.55351 0.55924 0.56435 0.57273 0.58659 0.60266 0.60812 0.61544 0.62307 0.64174 0.65104 0.65783 0.66765 0.68088 0.70397 0.71339 0.71907 0.73129 0.75496 0.77099 0.78019 0.78778 0.80218 0.80846 0.82774 0.84330 0.85511 0.87511 0.88425 0.89198 0.90391 0.91619 0.93596 0.94824 0.95769 0.95932 0.96989 0.97990 0.99198 0.99518 1.00128 1.01146 1.01391 1.02345 1.03299 1.04086 1.05430 1.06368 1.07554 1.08511 1.09706 1.10086 1.11671 1.11971 1.12451 1.14027 1.14822 1.16461 1.16704 1.17427 1.19152 1.20216 1.21444 1.21935 1.22678 1.24153 1.24976 1.25743 1.26855 1.28204 1.29155 1.30541 1.30821 1.32801 1.33918 1.34508 1.35836 1.36396 1.36868 1.37999 1.39137 1.40108 1.40541 1.42602 1.42999 1.45565 1.46029 1.46543 1.46811 1.49389 1.50845 1.52350 1.53777 1.54507 1.55930 1.58497 1.59856 1.60379 1.62152 1.63081 1.66155 1.68116 1.69197 1.70648 1.71648 1.73906 1.74414 1.76833 1.80657 1.82676 1.84957 1.87243 1.87756 1.91252 1.94245 1.96278 1.98457 2.00459 2.02855 2.06873 2.12174 2.15551 2.16996 2.19071 2.20675 2.23118 2.23559 2.25256 2.30546 2.31871 2.32748 2.35449 2.50577 2.54872 2.58255 2.66617 2.68304 2.69405 2.71016 2.74236 2.75405 2.76619 2.79690 2.81294 2.82841 2.83525 2.87980 2.90087 2.97204 2.98157 3.03677 3.11499 3.13385 3.16305 3.17244 3.20551 3.24120 3.26311 3.28520 3.29451 3.31943 3.34158 3.34909 3.36436 3.37288 3.38029 3.41168 3.43353 3.44670 3.46913 3.48228 3.48711 3.50626 3.51796 3.52778 3.54939 3.56063 3.57114 3.59675 3.61780 3.73512 3.78420 3.82276 3.86770 3.88719 3.91500 3.97343 3.99900 4.04930 4.05700 4.10332 4.11683 4.13069 4.14733 4.17769 4.18754 4.19948 4.21611 4.23812 4.25858 4.32557 4.33790 4.36168 4.37278 4.43659 4.64387 4.64762 4.65930 4.66164 4.68655 4.69592 4.70755 4.72429 4.73203 4.73522 4.75356 4.77458 4.78744 4.80589 4.84980 4.86356 4.87674 4.89301 4.90076 4.90992 4.93209 4.93900 4.97451 5.00153 5.00380 5.01297 5.01639 5.02989 5.04293 5.04902 5.05629 5.07758 5.07911 5.10368 5.15345 5.17558 5.19372 5.20962 5.22453 5.23560 5.24932 5.27027 5.27577 5.29314 5.30024 5.31424 5.34231 5.35398 5.35947 5.36513 5.37287 5.37619 5.41756 5.43330 5.44920 5.45720 5.46754 5.48334 5.49227 5.52902 5.57509 5.59891 5.60644 5.61405 5.62534 5.63281 5.65248 5.66300 5.69718 5.71341 5.73947 5.75848 5.80042 5.81135 5.82644 5.83985 5.87403 5.92546 5.98827 6.07445 6.43183 6.46542 6.48762 6.50129 6.58407 6.60065 6.65376 6.65992 6.66396 6.67203 6.69829 6.71476 6.73944 6.74709 6.78860 6.85704 6.87096 6.90276 6.94074 6.94773 6.98737 7.00685 7.01787 7.02785 7.05228 7.05482 7.07099 7.08866 7.11402 7.11969 7.12723 7.15335 7.22377 7.32020 7.36889 7.39475 7.43194 7.44335 7.64642 8.04452 8.07254 14.34136 14.35491 14.35947 14.37692 14.38196 14.38284 14.38710 14.39684 14.40918 14.41932 14.43646 14.44025 14.45330 14.46112 14.46527 14.48812 14.50120 14.56043 14.64109 14.66074 14.68225 14.71734 14.72170 14.79461 14.98726 15.07082 15.08881 15.09164 15.09787 15.11423 16.00844 19.34189 19.34936 19.36695 19.37364 19.38541 19.40064 19.40796 19.43078 19.45397 19.49121 19.51848 19.57199 19.59365 19.62747 19.64769 50.00561 50.02311 50.05038 50.05639 50.08222 50.18263 66.99104 67.06876 67.07390 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 1.242000 -0.546935 -0.457829 -0.524913 -0.915680 0.282140 0.375605 0.371777 0.479217 -0.812219 0.375800 -0.773780 0.332233 0.432284 0.413907 -0.767336 0.359662 -0.842141 0.470566 -0.785877 0.291519 -1.00000 -3.3925 1.4850 -1.9290 4.1756 -78.0242 -92.0287 -76.2544 -5.0037 0.6141 -3.9312 4.0782 -9.9262 5.8480 -5.0037 0.6141 -3.9312 -63.6124 -42.9670 -13.5784 -18.4618 28.2123 -2.0871 29.0837 -1.8155 -7.7563 -6.8041 -1206.4724 -1054.1323 -514.4150 -65.5789 22.8847 -108.3685 -1.8864 -1.1655 -29.6024 -468.0314 -345.1285 -236.4044 -12.4025 14.5565 -0.2807 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF47 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1827252 RMSD=5.452e-09 Dipole=1.1808931,-0.6568857,0.9342315 Quadrupole=2.6293223,-6.5066685,3.8773462,-3.6113984,-0.1995362,-4.3182145 PG=C01 [X(B1F3H11O6)] 0 -1.6028391458 0.1228536667 -0.1574641502 0 -1.3307847389 -0.9565858284 -1.0467252561 0 -0.9394956579 1.2948885878 -0.6975154834 0 -2.9906310028 0.3957813529 -0.1723882988 0 -1.1130371064 -0.2196399788 1.1470650112 0 -1.4412831831 0.394305606 1.8144484242 0 1.872337263 0.4243629808 0.5217808242 0 0.9221952441 2.1263742189 1.6165718596 0 2.1730811751 -1.5716475512 1.2364511859 0 1.2606084397 -1.9931530681 -1.5709554393 0 0.3371255936 -1.7713759754 -1.3693675997 0 1.8304706486 0.7616223296 -1.3445835329 0 0.9167961081 1.0784313015 -1.2638407091 0 1.6461894476 -2.2596131278 -0.7097415536 0 1.7249598052 -0.1943803379 -1.5351669894 0 0.3460651729 2.8701022447 1.3775578719 0 -0.1978211756 2.4974033104 0.6667081523 0 1.6381498333 0.1519396945 1.4324378586 0 0.6734551223 -0.0259509834 1.3681413488 0 2.3513150211 -2.5011511176 0.9704303937 0 3.3131826842 -2.569418688 0.9292596769