Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization acidity/ CONF9 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:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141462/Gau-22310.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141462/" 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/ CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.4107 1.4142 1.4056 1.4449 0.9616 1.8017 0.9614 0.9801 1.7885 0.9623 0.9625 0.9888 1.7197 0.9623 0.9862 1.7204 1.6987 0.9782 0.9846 1.7294 0.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 14 7 7 8 9 9 19 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 17 14 15 15 15 21 21 14 17 17 8 19 19 19 21 21 107.5021 108.5179 111.8551 108.8571 112.1799 107.8407 112.0226 117.5546 105.7184 103.989 100.6702 103.7012 104.0677 101.6057 107.961 107.1263 102.6979 100.7091 95.4011 103.8489 102.7378 98.4276 103.6641 106.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 16 10 10 5 18 12 16 10 10 5 18 12 8 14 15 17 19 21 8 14 15 17 19 21 18 16 12 16 20 20 18 16 12 16 20 20 1 1 1 7 1 1 1 1 1 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0885 177.6905 172.8261 177.2118 177.4588 185.2907 181.2232 178.5192 174.8558 183.1013 176.6626 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 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 8 8 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 6 17 6 17 6 17 8 14 8 14 13 21 13 21 8 17 8 17 9 19 9 19 7 19 7 19 9 21 9 21 69.7245 -167.5461 -51.1688 71.5606 -171.0288 -48.2994 -77.0633 31.9117 46.8071 155.7821 -16.4169 -123.2286 90.6784 -16.1333 136.4206 29.7362 32.182 -74.5025 -3.7976 -106.6135 104.9331 2.1172 -127.8691 -23.2951 -24.4449 80.129 3.524 110.2489 -94.7916 11.9333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 654.9274223225 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00165 0.00279 0.00359 0.00420 0.00605 0.00698 0.01091 0.01297 0.01484 0.01671 0.01961 0.02609 0.02752 0.03258 0.03788 0.04148 0.04536 0.05192 0.05872 0.06074 0.06249 0.06438 0.06523 0.06913 0.07486 0.07702 0.07862 0.08278 0.08463 0.09392 0.10611 0.11083 0.12191 0.13981 0.14320 0.14852 0.23274 0.25096 0.25571 0.31600 0.33541 0.40979 0.44027 0.46010 0.48293 0.49080 0.50025 0.50648 0.52011 0.54054 0.55008 0.55101 0.55434 0.56927 0.65805 2.12521 -1.22916521e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.68129 2.72318 2.69700 2.71331 1.82223 3.41366 1.82351 1.85449 3.42014 1.83693 1.82341 1.86824 3.38509 1.83540 1.85746 3.43710 3.29501 1.85366 1.86483 3.32658 1.85739 1.86537 1.89574 1.96767 1.87870 1.96023 1.89329 1.94231 2.18550 1.82428 1.83871 1.92514 1.69079 1.82157 1.61059 1.82947 1.77996 1.83286 1.87839 1.94027 1.83404 1.67729 1.77752 1.79687 1.84082 3.11125 3.09901 3.06287 3.16562 3.06172 2.93487 3.02834 3.01352 3.20177 3.21460 3.07101 3.12434 0.91145 3.13137 -1.19719 1.02272 3.01165 -1.05161 -0.92151 0.98797 1.34839 -3.02533 -1.06541 -2.72506 0.83006 -0.82959 -3.08811 1.28872 1.22210 -0.68426 0.01375 -1.80249 1.83582 0.01958 -3.09117 -1.19740 -1.15808 0.73569 0.95560 2.81369 -1.01678 0.84130 -0.00001 -0.00004 0.00010 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00007 0.00007 0.00002 -0.00011 0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00039 0.00010 0.00000 0.00002 -0.00018 -0.00002 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00019 -0.00038 -0.00021 0.00003 -0.00024 0.00035 -0.00008 -0.00012 -0.00002 -0.00001 0.00000 -0.00005 0.00059 -0.00008 0.00025 -0.00012 -0.00004 -0.00013 0.00014 -0.00000 -0.00021 0.00026 -0.00009 -0.00025 -0.00035 -0.00008 0.00012 -0.00009 0.00003 -0.00004 0.00039 -0.00056 0.00043 -0.00052 0.00040 -0.00054 0.00057 0.00055 -0.00023 -0.00026 -0.00040 -0.00021 -0.00030 -0.00011 -0.00023 -0.00020 -0.00011 -0.00008 -0.00016 0.00005 -0.00030 -0.00008 -0.00018 0.00001 -0.00029 -0.00010 0.00133 0.00121 0.00064 0.00052 -0.00003 -0.00013 0.00027 -0.00003 0.00002 0.00024 0.00002 0.00003 -0.00025 -0.00000 0.00000 0.00002 0.00014 0.00002 -0.00000 0.00028 -0.00016 -0.00003 0.00001 0.00022 -0.00002 0.00006 -0.00011 0.00005 -0.00002 0.00006 -0.00005 -0.00011 -0.00009 -0.00008 0.00001 -0.00032 -0.00010 0.00005 -0.00020 -0.00001 -0.00037 0.00001 0.00003 -0.00007 -0.00009 -0.00027 -0.00008 0.00003 -0.00012 -0.00006 -0.00001 0.00017 0.00005 0.00031 0.00002 0.00035 0.00002 0.00011 0.00029 0.00033 0.00019 0.00043 0.00008 0.00028 -0.00007 0.00030 -0.00005 0.00047 0.00016 0.00012 -0.00018 -0.00034 -0.00015 -0.00041 -0.00023 -0.00004 0.00009 0.00034 0.00047 -0.00000 0.00011 -0.00001 0.00011 0.00017 -0.00009 0.00012 -0.00013 -0.00029 -0.00026 -0.00016 -0.00014 -0.00005 -0.00012 0.00020 0.00003 0.00004 0.00013 0.00003 0.00002 -0.00026 0.00002 -0.00000 0.00001 0.00007 0.00003 0.00001 0.00067 -0.00006 -0.00003 0.00003 0.00004 -0.00005 0.00005 -0.00010 0.00005 0.00002 0.00001 -0.00004 -0.00029 -0.00047 -0.00029 0.00004 -0.00056 0.00025 -0.00003 -0.00032 -0.00002 -0.00038 0.00001 -0.00003 0.00052 -0.00017 -0.00002 -0.00021 -0.00001 -0.00025 0.00008 -0.00001 -0.00004 0.00032 0.00021 -0.00023 -0.00001 -0.00006 0.00022 0.00021 0.00036 0.00015 0.00082 -0.00047 0.00071 -0.00059 0.00070 -0.00059 0.00105 0.00072 -0.00011 -0.00044 -0.00074 -0.00036 -0.00071 -0.00034 -0.00027 -0.00011 0.00023 0.00038 -0.00016 0.00016 -0.00030 0.00002 -0.00001 -0.00008 -0.00016 -0.00023 0.00104 0.00094 0.00048 0.00038 2.68125 2.72307 2.69720 2.71335 1.82228 3.41379 1.82354 1.85450 3.41987 1.83695 1.82341 1.86825 3.38517 1.83543 1.85746 3.43776 3.29495 1.85363 1.86486 3.32662 1.85734 1.86543 1.89565 1.96772 1.87872 1.96025 1.89324 1.94202 2.18503 1.82399 1.83874 1.92457 1.69104 1.82154 1.61027 1.82945 1.77958 1.83287 1.87836 1.94078 1.83387 1.67727 1.77732 1.79686 1.84057 3.11133 3.09900 3.06284 3.16594 3.06194 2.93464 3.02833 3.01346 3.20199 3.21481 3.07137 3.12449 0.91227 3.13089 -1.19649 1.02214 3.01235 -1.05220 -0.92046 0.98868 1.34828 -3.02577 -1.06615 -2.72542 0.82935 -0.82993 -3.08838 1.28861 1.22232 -0.68387 0.01359 -1.80232 1.83552 0.01961 -3.09118 -1.19748 -1.15824 0.73546 0.95665 2.81463 -1.01630 0.84168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.001518 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.139489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.4189 1.441 1.4272 1.4358 0.9643 1.8064 0.965 0.9814 1.8099 0.9721 0.9649 0.9886 1.7913 0.9713 0.9829 1.8188 1.7436 0.9809 0.9868 1.7604 0.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 14 7 7 8 9 9 19 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 17 14 15 15 15 21 21 14 17 17 8 19 19 19 21 21 106.8781 108.6181 112.739 107.6415 112.3132 108.4772 111.2864 125.2199 104.5235 105.3501 110.3022 96.8754 104.3682 92.28 104.821 101.984 105.0153 107.624 111.1691 105.0829 96.1015 101.8445 102.953 105.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 10 10 5 18 12 16 10 10 5 18 8 14 15 17 19 21 8 14 15 17 19 18 16 12 16 20 20 18 16 12 16 20 1 1 1 7 1 1 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.56 175.4897 181.3767 175.4237 168.1558 173.511 172.6622 183.4478 184.1831 175.9556 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 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 8 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 6 17 6 17 6 17 8 14 8 14 13 21 13 21 8 17 8 17 9 19 9 19 7 19 7 19 9 21 9 52.2221 179.414 -68.5941 58.5978 172.5551 -60.2529 -52.7984 56.6063 77.2569 -173.3384 -61.0433 -156.1343 47.5589 -47.5321 -176.9356 73.8384 70.0209 -39.205 0.788 -103.275 105.1849 1.122 -177.1111 -68.6062 -66.353 42.1519 54.752 161.2123 -58.2571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200597199 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:-1.8089,-.1689,-.0927;-3.1481,-.5921,-.2255;-1.0448,-1.2923,.2996;-1.3544,.2742,-1.3469;-1.6816,.9293,.8375;-1.8453,.6545,1.7444;.9406,-.1024,2.7856;1.2706,1.4778,1.4288;1.2017,-2.2881,.7242;1.4979,1.8273,-1.6685;.6536,1.9207,-2.1212;1.8359,-.8485,-1.8773;.951,-1.1504,-2.1048;1.2736,1.9599,-.7147;1.7423,.13,-1.7974;.8015,2.1604,.9047;-.1131,1.8152,.8715;1.8092,.0912,2.4219;1.9467,-.616,1.7508;2.0747,-1.9024,.6019;2.0256,-1.4942,-.294; 0.000000 1.410719 0.000000 1.414157 2.278138 0.000000 1.405612 2.285920 2.293580 0.000000 1.444863 2.365442 2.372805 2.303868 0.000000 2.013530 2.670535 2.553025 3.153001 0.961614 0.000000 3.981108 5.101367 3.396715 4.741943 3.425677 3.068875 0.000000 3.809211 5.152285 3.782755 4.005405 3.060376 3.238230 2.108787 0.000000 3.771246 4.764341 2.493707 4.169907 4.321790 4.357009 3.015793 3.831885 0.000000 4.171715 5.433371 4.480062 3.263624 4.146807 4.919389 4.886111 3.125237 4.769730 0.000000 3.813807 4.935681 4.366716 2.709725 3.897445 4.773929 5.315290 3.630308 5.109925 0.962537 0.000000 4.114799 5.256896 3.637934 3.423419 4.785797 5.378367 4.806374 4.081818 3.040206 2.705178 3.020921 0.000000 3.553690 4.543789 3.128009 2.813965 4.462349 5.088468 5.001427 4.415325 3.059513 3.058771 3.085478 0.962277 0.000000 3.797477 5.128738 4.120747 3.185562 3.493552 4.180752 4.076279 2.196982 4.485692 0.988798 1.537642 3.091108 3.422006 0.000000 3.950530 5.187360 3.766761 3.132611 4.393764 5.068576 4.658477 3.528112 3.535319 1.719718 2.120584 0.986178 1.536182 2.177311 0.000000 3.638052 4.945079 3.961870 3.643582 2.772420 3.158902 2.945774 0.980126 4.470189 2.686540 3.039010 4.226502 4.476689 1.698680 3.508502 0.000000 2.782520 4.026171 3.294185 2.972676 1.801742 2.260469 2.907111 1.529370 4.311358 3.007857 3.091152 4.295345 4.334177 2.111844 3.661404 0.978183 0.000000 4.413838 5.661322 3.816199 4.923930 3.924067 3.759197 0.961438 1.788547 2.985385 4.454482 5.032094 4.400754 4.771634 3.690068 4.220029 2.756586 3.011809 0.000000 4.207548 5.464750 3.392975 4.613580 4.048060 3.999183 1.532005 2.223730 2.098772 4.226515 4.806214 3.637219 4.017746 3.628638 3.631582 3.120280 3.305596 0.984626 0.000000 4.309358 5.447907 3.192986 4.504897 4.710002 4.817613 3.048754 3.571553 0.962305 4.404410 4.904222 2.704505 3.025659 4.158434 3.161982 4.268425 4.322035 2.712426 1.729448 0.000000 4.062084 5.252198 3.133753 3.957242 4.571333 4.873975 3.549475 3.517236 1.531663 3.633267 4.108869 1.720372 2.133480 3.559970 2.231273 4.036331 4.109120 3.152245 2.226827 0.985785 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:-1.8352,-.1003,-.1559;-3.1909,-.1875,-.5363;-1.0708,-.7465,-1.1549;-1.4704,1.2564,-.1112;-1.6071,-.6635,1.155;-1.7053,-1.6201,1.1585;1.1344,-2.6415,.6011;1.3954,-.8674,1.7108;1.1765,-1.2849,-2.092;1.3854,2.2071,1.1503;.5105,2.6084,1.1499;1.6387,1.6584,-1.4865;.7312,1.7279,-1.799;1.2408,1.3189,1.5601;1.5762,1.8577,-.5227;.9036,-.2023,2.2365;-.0192,-.3329,1.9394;1.9761,-2.1786,.6419;2.0422,-1.7322,-.2331;2.0466,-.9969,-1.7985;1.9369,-.0269,-1.6614; 0.8971217 0.6018387 0.5855630 -24.62660 -24.62615 -24.62493 -19.11926 -19.11875 -19.11824 -19.11767 -19.10799 -19.10331 -6.83291 -1.18427 -1.13932 -1.13686 -1.02303 -1.01319 -1.01068 -0.99562 -0.99492 -0.98498 -0.55894 -0.52851 -0.52751 -0.52636 -0.52413 -0.52003 -0.51213 -0.48763 -0.48258 -0.42316 -0.41904 -0.41341 -0.40719 -0.39869 -0.39819 -0.39356 -0.38977 -0.37292 -0.36996 -0.35389 -0.34283 -0.32150 -0.32055 -0.31609 -0.31440 -0.31120 -0.30348 -0.00326 0.02473 0.02878 0.03237 0.07769 0.08349 0.08467 0.09395 0.10319 0.13074 0.13998 0.14259 0.14490 0.14967 0.15243 0.16149 0.17151 0.17950 0.19053 0.19420 0.20187 0.21051 0.22080 0.22918 0.23116 0.24251 0.24645 0.25016 0.25594 0.25953 0.26707 0.27405 0.28106 0.28954 0.29135 0.29788 0.30327 0.30832 0.31738 0.31996 0.32488 0.33543 0.34674 0.35420 0.37829 0.38305 0.40463 0.40783 0.43102 0.44372 0.45741 0.47322 0.49007 0.50767 0.50877 0.52658 0.53964 0.55545 0.56507 0.57128 0.57769 0.58327 0.59264 0.61383 0.63106 0.65875 0.67008 0.67085 0.68541 0.76534 0.94513 0.94755 0.96237 0.97824 0.98851 0.98991 1.00730 1.01013 1.02043 1.03252 1.03922 1.04540 1.07257 1.08021 1.09120 1.09884 1.11195 1.12700 1.16362 1.17089 1.23915 1.24211 1.25558 1.26781 1.28853 1.29198 1.31891 1.33165 1.34628 1.35946 1.37503 1.37866 1.38917 1.39484 1.40320 1.40668 1.43131 1.44155 1.44866 1.46039 1.46445 1.47470 1.49002 1.50986 1.51991 1.53587 1.56176 1.57911 1.61915 1.64808 1.66153 1.68150 1.68925 1.69866 1.70820 1.73127 1.76818 1.77697 1.80487 1.83453 1.99611 2.01758 2.03068 2.04969 2.05294 2.07023 2.11355 2.11679 2.23332 2.28325 2.31557 2.32360 2.37300 2.38448 2.42259 2.47454 2.49513 2.62480 2.64275 2.65123 2.66121 2.67505 2.72075 2.73260 2.78872 2.82936 2.83401 2.84687 3.06109 3.07464 3.09089 3.11820 3.12284 3.12890 3.14118 3.14328 3.15240 3.16072 3.17167 3.18781 3.23366 3.32755 3.33608 3.34458 3.35050 3.37729 3.52723 3.69473 3.70893 3.71270 3.72068 3.74672 3.79464 3.80877 3.82070 3.82128 3.84451 3.85655 3.86848 3.89589 3.91890 3.92496 3.92798 3.93291 3.96471 3.97673 3.98851 4.12144 4.24695 4.27156 4.38028 4.66543 4.67529 5.01587 5.02403 5.02937 5.03471 5.05364 5.09470 5.31104 5.39708 5.41348 5.42325 5.42799 5.47251 5.57140 5.67708 5.68058 5.68792 5.69975 5.74794 6.31735 6.32738 6.35348 6.38587 6.41363 6.45371 6.46259 6.60035 6.60714 14.59049 49.90776 49.91427 49.93592 49.94754 49.94880 49.96781 66.84442 66.85356 66.85821 1-A. -1.0474 -2.5408 -0.8835 2.8867 -106.6321 -65.2950 -79.6641 2.2380 -2.9888 -1.8622 -22.7683 18.5687 4.1996 2.2380 -2.9888 -1.8622 4.9545 -19.0001 -33.2971 -46.6296 2.9855 17.1434 -31.0095 -0.4418 1.7433 4.9190 -1575.7715 -703.7462 -777.3399 32.5367 13.1920 0.9396 -0.1768 9.0529 0.6990 -434.6722 -414.1550 -243.6017 -5.6635 -20.4273 -9.6370 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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; 0.000000 1.418880 0.000000 1.441046 2.297198 0.000000 1.427193 2.311515 2.315182 0.000000 1.435823 2.376920 2.389422 2.323222 0.000000 1.999173 2.555049 2.674537 3.171922 0.964284 0.000000 5.072112 6.270165 4.327031 5.642719 4.630587 4.637940 0.000000 4.032243 5.351842 3.974177 4.343730 3.203547 3.490002 2.338393 0.000000 2.900712 4.062175 1.863505 3.089263 3.460722 3.902179 3.325007 3.376702 0.000000 5.005793 6.315723 5.396832 4.384224 4.492296 5.252297 4.986843 3.052138 4.642130 0.000000 5.255148 6.458082 5.868740 4.542112 4.684088 5.467691 5.820862 3.721992 5.347315 0.964907 0.000000 3.833216 5.050308 3.912528 2.833128 4.192911 5.078275 5.156412 3.955537 3.035761 2.771277 3.248641 0.000000 2.969639 4.125976 3.256011 1.870500 3.449122 4.362892 5.250755 3.934981 2.845681 3.129504 3.462698 0.971252 0.000000 4.444517 5.768198 4.836790 4.085188 3.743879 4.418568 4.300545 2.171162 4.232364 0.988631 1.553538 3.021708 3.165499 0.000000 4.121666 5.411647 4.346141 3.231290 4.143002 5.020406 4.976034 3.467178 3.489688 1.791314 2.310692 0.982924 1.543786 2.147137 0.000000 3.820389 5.084977 4.115551 4.056011 2.785759 3.153276 3.288691 0.981351 3.848737 2.727884 3.180220 3.949596 3.802999 1.743646 3.359945 0.000000 2.883826 4.112115 3.324754 3.257661 1.806431 2.250932 3.561512 1.556928 3.432972 3.161882 3.518775 3.768821 3.393396 2.244589 3.364494 0.980913 0.000000 4.894785 6.205221 4.283666 5.236320 4.458147 4.655468 0.964959 1.809858 3.080802 4.099100 4.970727 4.389070 4.589535 3.492901 4.130055 2.787249 3.181695 0.000000 4.359000 5.677077 3.617207 4.599311 4.199708 4.510452 1.549371 2.151530 2.178577 4.026538 4.912807 3.701139 3.896748 3.521856 3.634299 3.028534 3.190797 0.986826 0.000000 3.732277 4.962961 2.823731 3.687824 4.153918 4.651895 3.163215 3.350706 0.972062 4.335881 5.139497 2.788009 2.922290 4.056167 3.194970 3.938529 3.748179 2.743978 1.760351 0.000000 3.656775 4.945153 3.087151 3.262321 4.068364 4.735098 3.750921 3.350693 1.529474 3.615618 4.374475 1.818834 2.095720 3.495839 2.277921 3.760837 3.591899 3.129301 2.233383 0.982887 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:-1.9668,.046,.2086;-3.378,.0982,.3467;-1.6668,-1.1189,-.5848;-1.5382,1.1919,-.5263;-1.2855,.035,1.4725;-1.629,-.6572,2.0493;2.0518,-3.0324,.526;1.7869,-.8658,1.3651;-.0276,-1.3422,-1.4426;2.6693,1.9158,.471;2.4799,2.7609,.8964;1.0163,1.4955,-1.7133;.1318,1.496,-1.312;2.2348,1.2335,1.0394;1.6232,1.6952,-.9663;1.4681,-.0907,1.8755;.5061,-.0421,1.6896;2.3976,-2.1693,.2679;1.8637,-1.9033,-.5182;.8629,-1.2859,-1.8282;1.0314,-.3179,-1.853; 0.9950024 0.5559527 0.5283414 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= 1.93D-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 -4.12092041e-01 -9.99611005e-01 -3.47598749e-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 0.001801254 0.005751243 0.003859411 -0.010416075 -0.003601795 -0.000629089 0.005851452 -0.007492648 0.003441686 0.003084932 0.002836436 -0.008918344 0.001112490 0.003965097 0.000977773 -0.000688200 -0.001226109 0.001681728 -0.003816948 -0.000648924 0.002720854 0.001169196 -0.000924370 0.001080392 -0.003899401 -0.001742409 0.000502077 0.003157568 0.000703277 -0.001355949 -0.002702042 0.000496299 -0.002101445 0.003111990 -0.001151636 -0.000763712 -0.003094244 -0.001502952 -0.001124324 -0.000296366 0.000517153 0.001965745 0.000027368 0.001785370 0.000091730 0.001797927 0.003488670 0.000277578 -0.003671542 -0.002042644 -0.000706232 0.003187436 0.002357251 0.000644220 0.000892999 -0.001492352 -0.001263985 0.003210113 -0.000703296 0.001366156 0.000180093 0.000628339 -0.001746269 0.010416075 0.002998152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.146723758345 -783.146726161108 -0.000002402763 -783.146726158950 0.000000002158 -783.146726189249 -0.000000030299 -783.146726189686 -0.000000000437 -783.146726189675 0.000000000011 -783.146726190 6 7.806564593694e+02 -3.172925095778e+03 9.592734871340e+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) PT14291.300S Wed Jun 28 09:05:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.989421 -0.472981 -0.492024 -0.484154 -0.829598 0.315388 0.303741 0.405402 0.303975 -0.737370 0.299382 -0.752956 0.308601 0.429342 0.434928 -0.823556 0.404255 -0.735917 0.434427 -0.730587 0.430281 -1.00000 -24.64011 -24.63644 -24.63171 -19.11955 -19.11893 -19.11554 -19.11368 -19.11040 -19.10921 -6.84670 -1.18945 -1.14824 -1.14274 -1.01761 -1.00980 -1.00678 -0.99882 -0.99230 -0.98746 -0.56898 -0.53171 -0.53097 -0.52688 -0.52470 -0.51996 -0.51041 -0.49133 -0.48758 -0.42679 -0.42279 -0.41403 -0.41051 -0.40500 -0.39480 -0.39006 -0.38617 -0.38216 -0.37393 -0.36226 -0.34993 -0.32100 -0.31863 -0.31686 -0.31285 -0.31200 -0.31079 -0.00091 0.02612 0.03176 0.03436 0.07009 0.07236 0.09016 0.10583 0.10917 0.13072 0.13868 0.14042 0.14406 0.14677 0.15920 0.16233 0.16850 0.18009 0.18420 0.19057 0.20672 0.21476 0.21602 0.22139 0.22500 0.24135 0.24720 0.25606 0.25854 0.27156 0.27343 0.27641 0.27961 0.28334 0.28909 0.29135 0.29572 0.29968 0.30371 0.31201 0.31448 0.32378 0.34992 0.35844 0.36320 0.36640 0.39125 0.40415 0.40628 0.44732 0.47824 0.48696 0.49345 0.50944 0.51889 0.52472 0.53593 0.55198 0.55682 0.55942 0.57384 0.57862 0.59378 0.60378 0.63448 0.64529 0.66067 0.67530 0.68749 0.76078 0.94273 0.95547 0.97426 0.98670 1.00029 1.00324 1.01987 1.03090 1.04042 1.04377 1.06323 1.07304 1.08451 1.09022 1.10060 1.10754 1.12577 1.13126 1.15105 1.18022 1.22706 1.24123 1.25276 1.26127 1.28244 1.28668 1.31737 1.32660 1.33702 1.34251 1.34874 1.35516 1.37262 1.38093 1.38896 1.39204 1.40149 1.40319 1.41972 1.44239 1.44881 1.45821 1.46312 1.47369 1.50057 1.52320 1.53443 1.55689 1.60033 1.61700 1.63289 1.64120 1.65686 1.68667 1.73699 1.75758 1.76810 1.77470 1.80485 1.81973 1.95226 1.99810 2.03454 2.03677 2.04822 2.08878 2.18152 2.23913 2.24812 2.27347 2.29724 2.30574 2.34352 2.38250 2.40716 2.44208 2.47219 2.59706 2.60837 2.65136 2.67757 2.70388 2.72516 2.75152 2.75984 2.78468 2.79382 2.83047 3.06996 3.07902 3.09430 3.09552 3.10335 3.12483 3.13857 3.14351 3.15922 3.17048 3.17741 3.18315 3.23454 3.29954 3.31781 3.33715 3.34924 3.36604 3.52333 3.68426 3.71120 3.71367 3.75104 3.75756 3.79153 3.80711 3.81364 3.83687 3.83935 3.85023 3.86128 3.88373 3.90941 3.91837 3.93837 3.94685 3.95284 3.95432 3.97425 4.09942 4.21107 4.23472 4.35830 4.64685 4.66344 5.00775 5.00985 5.01908 5.03744 5.06038 5.07860 5.31201 5.36746 5.39401 5.41381 5.46766 5.46953 5.56242 5.66883 5.67334 5.70255 5.71744 5.75757 6.29701 6.31163 6.34817 6.37415 6.41650 6.45389 6.47800 6.61995 6.65301 14.54694 49.87250 49.89506 49.92143 49.93121 49.95110 49.95849 66.83176 66.84261 66.85450 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 1.020323 -0.475583 -0.489157 -0.495128 -0.806367 0.320528 0.319722 0.399405 0.322720 -0.759419 0.320674 -0.758487 0.322105 0.408202 0.426369 -0.790992 0.408850 -0.762176 0.428555 -0.736103 0.375961 -1.00000 2.72174520e-01 -7.28117508e-01 1.55536938e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6918 -1.8507 3.9534 4.4196 -104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139 -23.6000 21.5239 2.0761 4.1918 0.2435 -1.4139 -5.8052 -9.0255 17.5515 8.2815 -0.2470 -0.3603 -29.3272 -5.2472 33.7757 10.7339 -1941.0258 -509.8960 -691.3562 26.3957 -2.4018 12.8791 12.9066 -6.6175 -10.4187 -381.2809 -361.4384 -230.7872 -2.5373 44.4963 16.0442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1467262 7.423E-9 2.959E-5 -15.3764746,0.9557239,14.4207507,-5.9268814,-2.5372899,-5.4582441 C01 [X(B1F3H11O6)] -0.2536725 1.1721643 1.2590032 -0.000020362 0.000003852 0.000158159 0.000009740 0.000011166 -0.000012069 -0.000017622 0.000027573 -0.000035091 0.000034583 -0.000001435 -0.000095613 -0.000020821 -0.000011590 -0.000030915 0.000005192 0.000005646 0.000013722 0.000001538 -0.000021436 0.000009522 0.000049911 -0.000039569 -0.000001902 0.000003977 0.000004649 0.000004638 0.000017868 0.000026629 0.000012386 0.000000918 -0.000013029 -0.000003712 -0.000012639 0.000019159 -0.000011919 -0.000008582 -0.000001828 -0.000011704 0.000004322 -0.000014053 0.000023805 -0.000005917 -0.000015894 -0.000002866 -0.000044504 0.000011163 -0.000008456 0.000034795 0.000009880 0.000011605 -0.000003055 0.000027287 -0.000004538 -0.000017670 -0.000006866 -0.000017108 -0.000019944 -0.000015635 -0.000022788 0.000008269 -0.000005669 0.000024842 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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; Gaussian 16 GINC-CIBELES07 LAMSABHI Optimization acidity/ CONF9 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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; Optimization acidity/ CONF9 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/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.4189 1.441 1.4272 1.4358 0.9643 1.8064 0.965 0.9814 1.8099 0.9721 0.9649 0.9886 1.7913 0.9713 0.9829 1.8188 1.7436 0.9809 0.9868 1.7604 0.9829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 14 7 7 8 9 9 19 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 17 14 15 15 15 21 21 14 17 17 8 19 19 19 21 21 106.8781 108.6181 112.739 107.6415 112.3132 108.4772 111.2864 125.2199 104.5235 105.3501 110.3022 96.8754 104.3682 92.28 104.821 101.984 105.0153 107.624 111.1691 105.0829 96.1015 101.8445 102.953 105.4713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 16 10 10 5 18 12 16 10 10 5 18 12 8 14 15 17 19 21 8 14 15 17 19 21 18 16 12 16 20 20 18 16 12 16 20 20 1 1 1 7 1 1 1 1 1 7 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.56 175.4897 181.3767 175.4237 168.1558 173.511 172.6622 183.4478 184.1831 175.9556 179.0117 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 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 8 8 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 6 17 6 17 6 17 8 14 8 14 13 21 13 21 8 17 8 17 9 19 9 19 7 19 7 19 9 21 9 21 52.2221 179.414 -68.5941 58.5978 172.5551 -60.2529 -52.7984 56.6063 77.2569 -173.3384 -61.0433 -156.1343 47.5589 -47.5321 -176.9356 73.8384 70.0209 -39.205 0.788 -103.275 105.1849 1.122 -177.1111 -68.6062 -66.353 42.1519 54.752 161.2123 -58.2571 48.2032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00070 0.00097 0.00189 0.00256 0.00335 0.00423 0.00549 0.00552 0.00709 0.00801 0.00921 0.01083 0.01147 0.01193 0.01293 0.01387 0.01515 0.01549 0.01574 0.01618 0.01740 0.01762 0.01902 0.02091 0.02157 0.02547 0.03608 0.04804 0.05448 0.06109 0.06192 0.06588 0.08070 0.08515 0.08942 0.09620 0.16424 0.17519 0.18617 0.25083 0.26442 0.28063 0.34887 0.38673 0.43040 0.44039 0.45227 0.46069 0.46415 0.46808 0.49051 0.49365 0.52677 0.52711 0.52907 1.52595 Angle between quadratic step and forces= 74.23 degrees. 1 2 3 0.00159326 0.00000372 0.00000000 0.00000204 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.68129 2.72318 2.69700 2.71331 1.82223 3.41366 1.82351 1.85449 3.42014 1.83693 1.82341 1.86824 3.38509 1.83540 1.85746 3.43710 3.29501 1.85366 1.86483 3.32658 1.85739 1.86537 1.89574 1.96767 1.87870 1.96023 1.89329 1.94231 2.18550 1.82428 1.83871 1.92514 1.69079 1.82157 1.61059 1.82947 1.77996 1.83286 1.87839 1.94027 1.83404 1.67729 1.77752 1.79687 1.84082 3.11125 3.09901 3.06287 3.16562 3.06172 2.93487 3.02834 3.01352 3.20177 3.21460 3.07101 3.12434 0.91145 3.13137 -1.19719 1.02272 3.01165 -1.05161 -0.92151 0.98797 1.34839 -3.02533 -1.06541 -2.72506 0.83006 -0.82959 -3.08811 1.28872 1.22210 -0.68426 0.01375 -1.80249 1.83582 0.01958 -3.09117 -1.19740 -1.15808 0.73569 0.95560 2.81369 -1.01678 0.84130 -0.00001 -0.00004 0.00010 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00032 0.00060 -0.00016 0.00003 0.00119 0.00003 0.00017 -0.00226 -0.00001 0.00000 0.00005 0.00116 0.00001 -0.00006 0.00130 -0.00042 -0.00011 0.00004 0.00002 -0.00010 0.00009 -0.00026 0.00013 -0.00004 0.00020 -0.00014 -0.00001 -0.00184 -0.00119 -0.00007 -0.00329 -0.00019 0.00010 0.00003 -0.00106 -0.00195 0.00019 0.00002 0.00180 -0.00005 0.00041 -0.00105 0.00005 -0.00100 0.00091 0.00049 0.00026 0.00105 0.00007 -0.00056 0.00046 0.00034 -0.00079 0.00039 0.00052 0.00030 0.00171 -0.00208 0.00136 -0.00243 0.00137 -0.00242 0.00397 0.00213 0.00112 -0.00072 -0.00023 -0.00013 -0.00110 -0.00100 -0.00354 -0.00307 0.00002 0.00049 -0.00138 0.00004 -0.00136 0.00006 -0.00145 -0.00075 -0.00185 -0.00114 0.00404 0.00350 0.00195 0.00141 -0.00005 -0.00032 0.00060 -0.00016 0.00003 0.00119 0.00003 0.00017 -0.00226 -0.00001 0.00000 0.00005 0.00116 0.00001 -0.00006 0.00130 -0.00042 -0.00011 0.00004 0.00002 -0.00010 0.00009 -0.00026 0.00013 -0.00004 0.00020 -0.00014 -0.00001 -0.00184 -0.00119 -0.00008 -0.00329 -0.00019 0.00010 0.00003 -0.00106 -0.00195 0.00019 0.00002 0.00180 -0.00005 0.00041 -0.00105 0.00004 -0.00100 0.00090 0.00049 0.00026 0.00105 0.00007 -0.00056 0.00046 0.00034 -0.00079 0.00039 0.00052 0.00030 0.00171 -0.00208 0.00136 -0.00243 0.00137 -0.00242 0.00397 0.00213 0.00112 -0.00072 -0.00023 -0.00013 -0.00110 -0.00100 -0.00354 -0.00307 0.00002 0.00049 -0.00138 0.00004 -0.00136 0.00006 -0.00145 -0.00075 -0.00185 -0.00114 0.00404 0.00350 0.00195 0.00141 2.68124 2.72286 2.69761 2.71316 1.82226 3.41485 1.82353 1.85465 3.41788 1.83692 1.82341 1.86830 3.38625 1.83541 1.85739 3.43839 3.29459 1.85355 1.86487 3.32660 1.85729 1.86546 1.89548 1.96779 1.87866 1.96044 1.89315 1.94230 2.18366 1.82309 1.83863 1.92184 1.69060 1.82167 1.61061 1.82841 1.77800 1.83305 1.87841 1.94206 1.83399 1.67769 1.77647 1.79691 1.83983 3.11216 3.09949 3.06313 3.16667 3.06179 2.93431 3.02880 3.01386 3.20098 3.21499 3.07152 3.12464 0.91316 3.12929 -1.19584 1.02029 3.01302 -1.05403 -0.91754 0.99010 1.34950 -3.02604 -1.06564 -2.72519 0.82896 -0.83059 -3.09165 1.28565 1.22211 -0.68377 0.01237 -1.80245 1.83447 0.01964 -3.09263 -1.19815 -1.15993 0.73455 0.95964 2.81718 -1.01483 0.84271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000017 0.005261 0.001594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.669645e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 649.8589941139 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) -0.0199184791 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.418880 0.000000 1.441046 2.297198 0.000000 1.427193 2.311515 2.315182 0.000000 1.435823 2.376920 2.389422 2.323222 0.000000 1.999173 2.555049 2.674537 3.171922 0.964284 0.000000 5.072112 6.270165 4.327031 5.642719 4.630587 4.637940 0.000000 4.032243 5.351842 3.974177 4.343730 3.203547 3.490002 2.338393 0.000000 2.900712 4.062175 1.863505 3.089263 3.460722 3.902179 3.325007 3.376702 0.000000 5.005793 6.315723 5.396832 4.384224 4.492296 5.252297 4.986843 3.052138 4.642130 0.000000 5.255148 6.458082 5.868740 4.542112 4.684088 5.467691 5.820862 3.721992 5.347315 0.964907 0.000000 3.833216 5.050308 3.912528 2.833128 4.192911 5.078275 5.156412 3.955537 3.035761 2.771277 3.248641 0.000000 2.969639 4.125976 3.256011 1.870500 3.449122 4.362892 5.250755 3.934981 2.845681 3.129504 3.462698 0.971252 0.000000 4.444517 5.768198 4.836790 4.085188 3.743879 4.418568 4.300545 2.171162 4.232364 0.988631 1.553538 3.021708 3.165499 0.000000 4.121666 5.411647 4.346141 3.231290 4.143002 5.020406 4.976034 3.467178 3.489688 1.791314 2.310692 0.982924 1.543786 2.147137 0.000000 3.820389 5.084977 4.115551 4.056011 2.785759 3.153276 3.288691 0.981351 3.848737 2.727884 3.180220 3.949596 3.802999 1.743646 3.359945 0.000000 2.883826 4.112115 3.324754 3.257661 1.806431 2.250932 3.561512 1.556928 3.432972 3.161882 3.518775 3.768821 3.393396 2.244589 3.364494 0.980913 0.000000 4.894785 6.205221 4.283666 5.236320 4.458147 4.655468 0.964959 1.809858 3.080802 4.099100 4.970727 4.389070 4.589535 3.492901 4.130055 2.787249 3.181695 0.000000 4.359000 5.677077 3.617207 4.599311 4.199708 4.510452 1.549371 2.151530 2.178577 4.026538 4.912807 3.701139 3.896748 3.521856 3.634299 3.028534 3.190797 0.986826 0.000000 3.732277 4.962961 2.823731 3.687824 4.153918 4.651895 3.163215 3.350706 0.972062 4.335881 5.139497 2.788009 2.922290 4.056167 3.194970 3.938529 3.748179 2.743978 1.760351 0.000000 3.656775 4.945153 3.087151 3.262321 4.068364 4.735098 3.750921 3.350693 1.529474 3.615618 4.374475 1.818834 2.095720 3.495839 2.277921 3.760837 3.591899 3.129301 2.233383 0.982887 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:-1.9668,.046,.2086;-3.378,.0982,.3467;-1.6668,-1.1189,-.5848;-1.5382,1.1919,-.5263;-1.2855,.035,1.4725;-1.629,-.6572,2.0493;2.0518,-3.0324,.526;1.7869,-.8658,1.3651;-.0276,-1.3422,-1.4426;2.6693,1.9158,.471;2.4799,2.7609,.8964;1.0163,1.4955,-1.7133;.1318,1.496,-1.312;2.2348,1.2335,1.0394;1.6232,1.6952,-.9663;1.4681,-.0907,1.8755;.5061,-.0421,1.6896;2.3976,-2.1693,.2679;1.8637,-1.9033,-.5182;.8629,-1.2859,-1.8282;1.0314,-.3179,-1.853; 0.9950024 0.5559527 0.5283414 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= 1.93D-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 -783.146726189694 -783.146726190 1 7.806564528796e+02 -3.172925063903e+03 9.592734617484e+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= 3.25D+01 1.19D+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= 1.78D+00 1.72D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.22D-02 2.18D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.19D-04 8.35D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.14D-07 4.74D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.87D-10 1.82D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.91D-13 5.50D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.69D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.157 0.460 86.161 0.448 -1.016 83.400 80.815 1.020 81.293 -0.153 -1.168 77.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3448.800S Wed Jun 28 09:12:15 2023 -24.64011 -24.63644 -24.63171 -19.11955 -19.11893 -19.11554 -19.11368 -19.11040 -19.10921 -6.84670 -1.18945 -1.14824 -1.14274 -1.01761 -1.00980 -1.00678 -0.99882 -0.99230 -0.98746 -0.56898 -0.53171 -0.53097 -0.52688 -0.52470 -0.51996 -0.51041 -0.49133 -0.48758 -0.42679 -0.42279 -0.41403 -0.41051 -0.40500 -0.39480 -0.39006 -0.38617 -0.38216 -0.37393 -0.36226 -0.34993 -0.32100 -0.31863 -0.31686 -0.31285 -0.31200 -0.31079 -0.00091 0.02612 0.03176 0.03436 0.07009 0.07236 0.09016 0.10583 0.10917 0.13072 0.13868 0.14042 0.14406 0.14677 0.15920 0.16233 0.16850 0.18009 0.18420 0.19057 0.20672 0.21476 0.21602 0.22139 0.22500 0.24135 0.24720 0.25606 0.25854 0.27156 0.27343 0.27641 0.27961 0.28334 0.28909 0.29135 0.29572 0.29968 0.30371 0.31201 0.31448 0.32378 0.34992 0.35844 0.36320 0.36640 0.39125 0.40415 0.40628 0.44732 0.47824 0.48696 0.49345 0.50944 0.51889 0.52472 0.53593 0.55198 0.55682 0.55942 0.57384 0.57862 0.59378 0.60378 0.63448 0.64529 0.66067 0.67530 0.68749 0.76078 0.94273 0.95547 0.97426 0.98670 1.00029 1.00324 1.01987 1.03090 1.04042 1.04377 1.06323 1.07304 1.08451 1.09022 1.10060 1.10754 1.12577 1.13126 1.15105 1.18022 1.22706 1.24123 1.25276 1.26127 1.28244 1.28668 1.31737 1.32660 1.33702 1.34251 1.34874 1.35516 1.37262 1.38093 1.38896 1.39204 1.40149 1.40319 1.41972 1.44239 1.44881 1.45821 1.46312 1.47369 1.50057 1.52320 1.53443 1.55689 1.60033 1.61700 1.63289 1.64120 1.65686 1.68667 1.73699 1.75758 1.76810 1.77470 1.80485 1.81973 1.95226 1.99810 2.03454 2.03677 2.04822 2.08878 2.18152 2.23913 2.24812 2.27347 2.29724 2.30574 2.34352 2.38250 2.40716 2.44208 2.47219 2.59706 2.60837 2.65136 2.67757 2.70388 2.72516 2.75152 2.75984 2.78468 2.79382 2.83047 3.06996 3.07902 3.09430 3.09552 3.10335 3.12483 3.13857 3.14351 3.15922 3.17048 3.17741 3.18315 3.23454 3.29954 3.31781 3.33715 3.34924 3.36604 3.52333 3.68426 3.71120 3.71367 3.75104 3.75756 3.79153 3.80711 3.81364 3.83687 3.83935 3.85023 3.86128 3.88373 3.90941 3.91837 3.93837 3.94685 3.95284 3.95432 3.97425 4.09942 4.21107 4.23472 4.35830 4.64685 4.66344 5.00775 5.00985 5.01908 5.03744 5.06038 5.07860 5.31201 5.36746 5.39401 5.41381 5.46766 5.46953 5.56242 5.66883 5.67334 5.70255 5.71744 5.75757 6.29701 6.31163 6.34817 6.37415 6.41650 6.45389 6.47800 6.61995 6.65301 14.54694 49.87250 49.89506 49.92143 49.93121 49.95110 49.95849 66.83176 66.84261 66.85450 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 1.020323 -0.475583 -0.489157 -0.495128 -0.806367 0.320528 0.319722 0.399405 0.322720 -0.759419 0.320674 -0.758487 0.322105 0.408202 0.426369 -0.790992 0.408849 -0.762175 0.428555 -0.736103 0.375961 -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 1.020323 -0.475583 -0.489157 -0.495128 -0.485839 -0.030544 -0.010014 0.017262 -0.013899 -0.037423 -1.00000 2.72174299e-01 -7.28117270e-01 1.55536936e+00 8.61574004e+01 4.59785713e-01 8.61607471e+01 4.48425243e-01 -1.01630481e+00 8.34004295e+01 -9.9366 -5.3440 -0.0004 0.0008 0.0010 6.5735 30.6235 34.9345 41.9935 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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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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; 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/ CONF9 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 46 649.8589941139 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) -0.0199184791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418880 0.000000 1.441046 2.297198 0.000000 1.427193 2.311515 2.315182 0.000000 1.435823 2.376920 2.389422 2.323222 0.000000 1.999173 2.555049 2.674537 3.171922 0.964284 0.000000 5.072112 6.270165 4.327031 5.642719 4.630587 4.637940 0.000000 4.032243 5.351842 3.974177 4.343730 3.203547 3.490002 2.338393 0.000000 2.900712 4.062175 1.863505 3.089263 3.460722 3.902179 3.325007 3.376702 0.000000 5.005793 6.315723 5.396832 4.384224 4.492296 5.252297 4.986843 3.052138 4.642130 0.000000 5.255148 6.458082 5.868740 4.542112 4.684088 5.467691 5.820862 3.721992 5.347315 0.964907 0.000000 3.833216 5.050308 3.912528 2.833128 4.192911 5.078275 5.156412 3.955537 3.035761 2.771277 3.248641 0.000000 2.969639 4.125976 3.256011 1.870500 3.449122 4.362892 5.250755 3.934981 2.845681 3.129504 3.462698 0.971252 0.000000 4.444517 5.768198 4.836790 4.085188 3.743879 4.418568 4.300545 2.171162 4.232364 0.988631 1.553538 3.021708 3.165499 0.000000 4.121666 5.411647 4.346141 3.231290 4.143002 5.020406 4.976034 3.467178 3.489688 1.791314 2.310692 0.982924 1.543786 2.147137 0.000000 3.820389 5.084977 4.115551 4.056011 2.785759 3.153276 3.288691 0.981351 3.848737 2.727884 3.180220 3.949596 3.802999 1.743646 3.359945 0.000000 2.883826 4.112115 3.324754 3.257661 1.806431 2.250932 3.561512 1.556928 3.432972 3.161882 3.518775 3.768821 3.393396 2.244589 3.364494 0.980913 0.000000 4.894785 6.205221 4.283666 5.236320 4.458147 4.655468 0.964959 1.809858 3.080802 4.099100 4.970727 4.389070 4.589535 3.492901 4.130055 2.787249 3.181695 0.000000 4.359000 5.677077 3.617207 4.599311 4.199708 4.510452 1.549371 2.151530 2.178577 4.026538 4.912807 3.701139 3.896748 3.521856 3.634299 3.028534 3.190797 0.986826 0.000000 3.732277 4.962961 2.823731 3.687824 4.153918 4.651895 3.163215 3.350706 0.972062 4.335881 5.139497 2.788009 2.922290 4.056167 3.194970 3.938529 3.748179 2.743978 1.760351 0.000000 3.656775 4.945153 3.087151 3.262321 4.068364 4.735098 3.750921 3.350693 1.529474 3.615618 4.374475 1.818834 2.095720 3.495839 2.277921 3.760837 3.591899 3.129301 2.233383 0.982887 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:-1.9668,.046,.2086;-3.378,.0982,.3467;-1.6668,-1.1189,-.5848;-1.5382,1.1919,-.5263;-1.2855,.035,1.4725;-1.629,-.6572,2.0493;2.0518,-3.0324,.526;1.7869,-.8658,1.3651;-.0276,-1.3422,-1.4426;2.6693,1.9158,.471;2.4799,2.7609,.8964;1.0163,1.4955,-1.7133;.1318,1.496,-1.312;2.2348,1.2335,1.0394;1.6232,1.6952,-.9663;1.4681,-.0907,1.8755;.5061,-.0421,1.6896;2.3976,-2.1693,.2679;1.8637,-1.9033,-.5182;.8629,-1.2859,-1.8282;1.0314,-.3179,-1.853; 0.9950024 0.5559527 0.5283414 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= 1.93D-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 -783.146726189678 -783.146726190 1 7.806564614701e+02 -3.172925065419e+03 9.592734546738e+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. PT63.700S Wed Jun 28 09:12:24 2023 -24.64011 -24.63644 -24.63171 -19.11955 -19.11893 -19.11554 -19.11368 -19.11040 -19.10921 -6.84670 -1.18945 -1.14824 -1.14274 -1.01761 -1.00980 -1.00678 -0.99882 -0.99230 -0.98746 -0.56898 -0.53171 -0.53097 -0.52688 -0.52470 -0.51996 -0.51041 -0.49133 -0.48758 -0.42679 -0.42279 -0.41403 -0.41051 -0.40500 -0.39480 -0.39006 -0.38617 -0.38216 -0.37393 -0.36226 -0.34993 -0.32100 -0.31863 -0.31686 -0.31285 -0.31200 -0.31079 -0.00091 0.02612 0.03176 0.03436 0.07009 0.07236 0.09016 0.10583 0.10917 0.13072 0.13868 0.14042 0.14406 0.14677 0.15920 0.16233 0.16850 0.18009 0.18420 0.19057 0.20672 0.21476 0.21602 0.22139 0.22500 0.24135 0.24720 0.25606 0.25854 0.27156 0.27343 0.27641 0.27961 0.28334 0.28909 0.29135 0.29572 0.29968 0.30371 0.31201 0.31448 0.32378 0.34992 0.35844 0.36320 0.36640 0.39125 0.40415 0.40628 0.44732 0.47824 0.48696 0.49345 0.50944 0.51889 0.52472 0.53593 0.55198 0.55682 0.55942 0.57384 0.57862 0.59378 0.60378 0.63448 0.64529 0.66067 0.67530 0.68749 0.76078 0.94273 0.95547 0.97426 0.98670 1.00029 1.00324 1.01987 1.03090 1.04042 1.04377 1.06323 1.07304 1.08451 1.09022 1.10060 1.10754 1.12577 1.13126 1.15105 1.18022 1.22706 1.24123 1.25276 1.26127 1.28244 1.28668 1.31737 1.32660 1.33702 1.34251 1.34874 1.35516 1.37262 1.38093 1.38896 1.39204 1.40149 1.40319 1.41972 1.44239 1.44881 1.45821 1.46312 1.47369 1.50057 1.52320 1.53443 1.55689 1.60033 1.61700 1.63289 1.64120 1.65686 1.68667 1.73699 1.75758 1.76810 1.77470 1.80485 1.81973 1.95226 1.99810 2.03454 2.03677 2.04822 2.08878 2.18152 2.23913 2.24812 2.27347 2.29724 2.30574 2.34352 2.38250 2.40716 2.44208 2.47219 2.59706 2.60837 2.65136 2.67757 2.70388 2.72516 2.75152 2.75984 2.78468 2.79382 2.83047 3.06996 3.07902 3.09430 3.09552 3.10335 3.12483 3.13857 3.14351 3.15922 3.17048 3.17741 3.18315 3.23454 3.29954 3.31781 3.33715 3.34924 3.36604 3.52333 3.68426 3.71120 3.71367 3.75104 3.75756 3.79153 3.80711 3.81364 3.83687 3.83935 3.85023 3.86128 3.88373 3.90941 3.91837 3.93837 3.94685 3.95284 3.95432 3.97425 4.09942 4.21107 4.23472 4.35830 4.64685 4.66344 5.00775 5.00985 5.01908 5.03744 5.06038 5.07860 5.31201 5.36746 5.39401 5.41381 5.46766 5.46953 5.56242 5.66883 5.67334 5.70255 5.71744 5.75757 6.29701 6.31163 6.34817 6.37415 6.41650 6.45389 6.47800 6.61995 6.65301 14.54694 49.87250 49.89506 49.92143 49.93121 49.95110 49.95849 66.83176 66.84261 66.85450 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 1.020323 -0.475583 -0.489157 -0.495128 -0.806367 0.320528 0.319722 0.399405 0.322720 -0.759419 0.320674 -0.758488 0.322105 0.408202 0.426369 -0.790993 0.408850 -0.762176 0.428555 -0.736103 0.375961 -1.00000 0.6918 -1.8507 3.9534 4.4196 -104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139 -23.6000 21.5239 2.0761 4.1918 0.2435 -1.4139 -5.8052 -9.0255 17.5515 8.2815 -0.2470 -0.3603 -29.3272 -5.2472 33.7757 10.7339 -1941.0258 -509.8960 -691.3562 26.3957 -2.4018 12.8791 12.9066 -6.6175 -10.4187 -381.2809 -361.4384 -230.7872 -2.5373 44.4963 16.0442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1467262 RMSD=2.070e-09 Dipole=-0.2536725,1.1721643,1.2590033 Quadrupole=-15.3764743,0.9557235,14.4207508,-5.9268819,-2.5372902,-5.458245 PG=C01 [X(B1F3H11O6)] 0 -1.9151141431 -0.655044643 -0.0510571809 0 -3.2752431468 -1.0533687164 -0.1189282495 0 -1.2322462888 -1.6340118435 0.7563638186 0 -1.3576023261 -0.7120368387 -1.3636162203 0 -1.7519899434 0.6786604234 0.4551147244 0 -2.2161154793 0.7945359684 1.2923740794 0 1.9774202365 0.0423556689 3.1251246605 0 1.2136084266 1.4304305612 1.4052638729 0 0.6212884224 -1.8248993885 0.7313961646 0 2.0918421343 1.9921853904 -1.4633041419 0 1.6781022042 2.5848150866 -2.1025651576 0 1.4127603432 -0.6495315165 -1.9533624354 0 0.4469675563 -0.6418252776 -1.8508217898 0 1.5458201007 2.0699304795 -0.6428128486 0 1.6780356814 0.2895811241 -1.8357382306 0 0.6555652547 2.0216779984 0.8556595452 0 -0.1692153718 1.515620212 0.6949362954 0 2.3092997183 0.2604996222 2.2456843605 0 2.0811130594 -0.5185446019 1.6845731719 0 1.5814025427 -1.7966982088 0.5820986551 0 1.6530621351 -1.4091632195 -0.3183173152 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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; 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/ CONF9 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 46 649.8589941139 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) -0.0199184791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418880 0.000000 1.441046 2.297198 0.000000 1.427193 2.311515 2.315182 0.000000 1.435823 2.376920 2.389422 2.323222 0.000000 1.999173 2.555049 2.674537 3.171922 0.964284 0.000000 5.072112 6.270165 4.327031 5.642719 4.630587 4.637940 0.000000 4.032243 5.351842 3.974177 4.343730 3.203547 3.490002 2.338393 0.000000 2.900712 4.062175 1.863505 3.089263 3.460722 3.902179 3.325007 3.376702 0.000000 5.005793 6.315723 5.396832 4.384224 4.492296 5.252297 4.986843 3.052138 4.642130 0.000000 5.255148 6.458082 5.868740 4.542112 4.684088 5.467691 5.820862 3.721992 5.347315 0.964907 0.000000 3.833216 5.050308 3.912528 2.833128 4.192911 5.078275 5.156412 3.955537 3.035761 2.771277 3.248641 0.000000 2.969639 4.125976 3.256011 1.870500 3.449122 4.362892 5.250755 3.934981 2.845681 3.129504 3.462698 0.971252 0.000000 4.444517 5.768198 4.836790 4.085188 3.743879 4.418568 4.300545 2.171162 4.232364 0.988631 1.553538 3.021708 3.165499 0.000000 4.121666 5.411647 4.346141 3.231290 4.143002 5.020406 4.976034 3.467178 3.489688 1.791314 2.310692 0.982924 1.543786 2.147137 0.000000 3.820389 5.084977 4.115551 4.056011 2.785759 3.153276 3.288691 0.981351 3.848737 2.727884 3.180220 3.949596 3.802999 1.743646 3.359945 0.000000 2.883826 4.112115 3.324754 3.257661 1.806431 2.250932 3.561512 1.556928 3.432972 3.161882 3.518775 3.768821 3.393396 2.244589 3.364494 0.980913 0.000000 4.894785 6.205221 4.283666 5.236320 4.458147 4.655468 0.964959 1.809858 3.080802 4.099100 4.970727 4.389070 4.589535 3.492901 4.130055 2.787249 3.181695 0.000000 4.359000 5.677077 3.617207 4.599311 4.199708 4.510452 1.549371 2.151530 2.178577 4.026538 4.912807 3.701139 3.896748 3.521856 3.634299 3.028534 3.190797 0.986826 0.000000 3.732277 4.962961 2.823731 3.687824 4.153918 4.651895 3.163215 3.350706 0.972062 4.335881 5.139497 2.788009 2.922290 4.056167 3.194970 3.938529 3.748179 2.743978 1.760351 0.000000 3.656775 4.945153 3.087151 3.262321 4.068364 4.735098 3.750921 3.350693 1.529474 3.615618 4.374475 1.818834 2.095720 3.495839 2.277921 3.760837 3.591899 3.129301 2.233383 0.982887 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:-1.9668,.046,.2086;-3.378,.0982,.3467;-1.6668,-1.1189,-.5848;-1.5382,1.1919,-.5263;-1.2855,.035,1.4725;-1.629,-.6572,2.0493;2.0518,-3.0324,.526;1.7869,-.8658,1.3651;-.0276,-1.3422,-1.4426;2.6693,1.9158,.471;2.4799,2.7609,.8964;1.0163,1.4955,-1.7133;.1318,1.496,-1.312;2.2348,1.2335,1.0394;1.6232,1.6952,-.9663;1.4681,-.0907,1.8755;.5061,-.0421,1.6896;2.3976,-2.1693,.2679;1.8637,-1.9033,-.5182;.8629,-1.2859,-1.8282;1.0314,-.3179,-1.853; 0.9950024 0.5559527 0.5283414 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= 1.93D-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 -783.146726189678 -783.146726190 1 7.806564614701e+02 -3.172925065419e+03 9.592734546738e+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. PT1067.400S Wed Jun 28 09:14:56 2023 -24.64011 -24.63644 -24.63171 -19.11955 -19.11893 -19.11554 -19.11368 -19.11040 -19.10921 -6.84670 -1.18945 -1.14824 -1.14274 -1.01761 -1.00980 -1.00678 -0.99882 -0.99230 -0.98746 -0.56898 -0.53171 -0.53097 -0.52688 -0.52470 -0.51996 -0.51041 -0.49133 -0.48758 -0.42679 -0.42279 -0.41403 -0.41051 -0.40500 -0.39480 -0.39006 -0.38617 -0.38216 -0.37393 -0.36226 -0.34993 -0.32100 -0.31863 -0.31686 -0.31285 -0.31200 -0.31079 -0.00091 0.02612 0.03176 0.03436 0.07009 0.07236 0.09016 0.10583 0.10917 0.13072 0.13868 0.14042 0.14406 0.14677 0.15920 0.16233 0.16850 0.18009 0.18420 0.19057 0.20672 0.21476 0.21602 0.22139 0.22500 0.24135 0.24720 0.25606 0.25854 0.27156 0.27343 0.27641 0.27961 0.28334 0.28909 0.29135 0.29572 0.29968 0.30371 0.31201 0.31448 0.32378 0.34992 0.35844 0.36320 0.36640 0.39125 0.40415 0.40628 0.44732 0.47824 0.48696 0.49345 0.50944 0.51889 0.52472 0.53593 0.55198 0.55682 0.55942 0.57384 0.57862 0.59378 0.60378 0.63448 0.64529 0.66067 0.67530 0.68749 0.76078 0.94273 0.95547 0.97426 0.98670 1.00029 1.00324 1.01987 1.03090 1.04042 1.04377 1.06323 1.07304 1.08451 1.09022 1.10060 1.10754 1.12577 1.13126 1.15105 1.18022 1.22706 1.24123 1.25276 1.26127 1.28244 1.28668 1.31737 1.32660 1.33702 1.34251 1.34874 1.35516 1.37262 1.38093 1.38896 1.39204 1.40149 1.40319 1.41972 1.44239 1.44881 1.45821 1.46312 1.47369 1.50057 1.52320 1.53443 1.55689 1.60033 1.61700 1.63289 1.64120 1.65686 1.68667 1.73699 1.75758 1.76810 1.77470 1.80485 1.81973 1.95226 1.99810 2.03454 2.03677 2.04822 2.08878 2.18152 2.23913 2.24812 2.27347 2.29724 2.30574 2.34352 2.38250 2.40716 2.44208 2.47219 2.59706 2.60837 2.65136 2.67757 2.70388 2.72516 2.75152 2.75984 2.78468 2.79382 2.83047 3.06996 3.07902 3.09430 3.09552 3.10335 3.12483 3.13857 3.14351 3.15922 3.17048 3.17741 3.18315 3.23454 3.29954 3.31781 3.33715 3.34924 3.36604 3.52333 3.68426 3.71120 3.71367 3.75104 3.75756 3.79153 3.80711 3.81364 3.83687 3.83935 3.85023 3.86128 3.88373 3.90941 3.91837 3.93837 3.94685 3.95284 3.95432 3.97425 4.09942 4.21107 4.23472 4.35830 4.64685 4.66344 5.00775 5.00985 5.01908 5.03744 5.06038 5.07860 5.31201 5.36746 5.39401 5.41381 5.46766 5.46953 5.56242 5.66883 5.67334 5.70255 5.71744 5.75757 6.29701 6.31163 6.34817 6.37415 6.41650 6.45389 6.47800 6.61995 6.65301 14.54694 49.87250 49.89506 49.92143 49.93121 49.95110 49.95849 66.83176 66.84261 66.85450 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 1.020323 -0.475583 -0.489157 -0.495128 -0.806367 0.320528 0.319722 0.399405 0.322720 -0.759419 0.320674 -0.758488 0.322105 0.408202 0.426369 -0.790993 0.408850 -0.762176 0.428555 -0.736103 0.375961 -1.00000 0.6918 -1.8507 3.9534 4.4196 -104.4364 -59.3126 -78.7604 4.1918 0.2435 -1.4139 -23.6000 21.5239 2.0761 4.1918 0.2435 -1.4139 -5.8052 -9.0255 17.5515 8.2815 -0.2470 -0.3603 -29.3272 -5.2472 33.7757 10.7339 -1941.0258 -509.8960 -691.3562 26.3957 -2.4018 12.8791 12.9066 -6.6175 -10.4187 -381.2809 -361.4384 -230.7872 -2.5373 44.4963 16.0442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF9 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1467262 RMSD=2.070e-09 Dipole=-0.2536725,1.1721643,1.2590033 Quadrupole=-15.3764743,0.9557235,14.4207508,-5.9268819,-2.5372902,-5.458245 PG=C01 [X(B1F3H11O6)] 0 -1.9151141431 -0.655044643 -0.0510571809 0 -3.2752431468 -1.0533687164 -0.1189282495 0 -1.2322462888 -1.6340118435 0.7563638186 0 -1.3576023261 -0.7120368387 -1.3636162203 0 -1.7519899434 0.6786604234 0.4551147244 0 -2.2161154793 0.7945359684 1.2923740794 0 1.9774202365 0.0423556689 3.1251246605 0 1.2136084266 1.4304305612 1.4052638729 0 0.6212884224 -1.8248993885 0.7313961646 0 2.0918421343 1.9921853904 -1.4633041419 0 1.6781022042 2.5848150866 -2.1025651576 0 1.4127603432 -0.6495315165 -1.9533624354 0 0.4469675563 -0.6418252776 -1.8508217898 0 1.5458201007 2.0699304795 -0.6428128486 0 1.6780356814 0.2895811241 -1.8357382306 0 0.6555652547 2.0216779984 0.8556595452 0 -0.1692153718 1.515620212 0.6949362954 0 2.3092997183 0.2604996222 2.2456843605 0 2.0811130594 -0.5185446019 1.6845731719 0 1.5814025427 -1.7966982088 0.5820986551 0 1.6530621351 -1.4091632195 -0.3183173152 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:-1.9151,-.655,-.0511;-3.2752,-1.0534,-.1189;-1.2322,-1.634,.7564;-1.3576,-.712,-1.3636;-1.752,.6787,.4551;-2.2161,.7945,1.2924;1.9774,.0424,3.1251;1.2136,1.4304,1.4053;.6213,-1.8249,.7314;2.0918,1.9922,-1.4633;1.6781,2.5848,-2.1026;1.4128,-.6495,-1.9534;.447,-.6418,-1.8508;1.5458,2.0699,-.6428;1.678,.2896,-1.8357;.6556,2.0217,.8557;-.1692,1.5156,.6949;2.3093,.2605,2.2457;2.0811,-.5185,1.6846;1.5814,-1.7967,.5821;1.6531,-1.4092,-.3183; 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/ CONF9 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 46 649.8589941139 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) -0.0199184791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418880 0.000000 1.441046 2.297198 0.000000 1.427193 2.311515 2.315182 0.000000 1.435823 2.376920 2.389422 2.323222 0.000000 1.999173 2.555049 2.674537 3.171922 0.964284 0.000000 5.072112 6.270165 4.327031 5.642719 4.630587 4.637940 0.000000 4.032243 5.351842 3.974177 4.343730 3.203547 3.490002 2.338393 0.000000 2.900712 4.062175 1.863505 3.089263 3.460722 3.902179 3.325007 3.376702 0.000000 5.005793 6.315723 5.396832 4.384224 4.492296 5.252297 4.986843 3.052138 4.642130 0.000000 5.255148 6.458082 5.868740 4.542112 4.684088 5.467691 5.820862 3.721992 5.347315 0.964907 0.000000 3.833216 5.050308 3.912528 2.833128 4.192911 5.078275 5.156412 3.955537 3.035761 2.771277 3.248641 0.000000 2.969639 4.125976 3.256011 1.870500 3.449122 4.362892 5.250755 3.934981 2.845681 3.129504 3.462698 0.971252 0.000000 4.444517 5.768198 4.836790 4.085188 3.743879 4.418568 4.300545 2.171162 4.232364 0.988631 1.553538 3.021708 3.165499 0.000000 4.121666 5.411647 4.346141 3.231290 4.143002 5.020406 4.976034 3.467178 3.489688 1.791314 2.310692 0.982924 1.543786 2.147137 0.000000 3.820389 5.084977 4.115551 4.056011 2.785759 3.153276 3.288691 0.981351 3.848737 2.727884 3.180220 3.949596 3.802999 1.743646 3.359945 0.000000 2.883826 4.112115 3.324754 3.257661 1.806431 2.250932 3.561512 1.556928 3.432972 3.161882 3.518775 3.768821 3.393396 2.244589 3.364494 0.980913 0.000000 4.894785 6.205221 4.283666 5.236320 4.458147 4.655468 0.964959 1.809858 3.080802 4.099100 4.970727 4.389070 4.589535 3.492901 4.130055 2.787249 3.181695 0.000000 4.359000 5.677077 3.617207 4.599311 4.199708 4.510452 1.549371 2.151530 2.178577 4.026538 4.912807 3.701139 3.896748 3.521856 3.634299 3.028534 3.190797 0.986826 0.000000 3.732277 4.962961 2.823731 3.687824 4.153918 4.651895 3.163215 3.350706 0.972062 4.335881 5.139497 2.788009 2.922290 4.056167 3.194970 3.938529 3.748179 2.743978 1.760351 0.000000 3.656775 4.945153 3.087151 3.262321 4.068364 4.735098 3.750921 3.350693 1.529474 3.615618 4.374475 1.818834 2.095720 3.495839 2.277921 3.760837 3.591899 3.129301 2.233383 0.982887 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:-1.9668,.046,.2086;-3.378,.0982,.3467;-1.6668,-1.1189,-.5848;-1.5382,1.1919,-.5263;-1.2855,.035,1.4725;-1.629,-.6572,2.0493;2.0518,-3.0324,.526;1.7869,-.8658,1.3651;-.0276,-1.3422,-1.4426;2.6693,1.9158,.471;2.4799,2.7609,.8964;1.0163,1.4955,-1.7133;.1318,1.496,-1.312;2.2348,1.2335,1.0394;1.6232,1.6952,-.9663;1.4681,-.0907,1.8755;.5061,-.0421,1.6896;2.3976,-2.1693,.2679;1.8637,-1.9033,-.5182;.8629,-1.2859,-1.8282;1.0314,-.3179,-1.853; 0.9950024 0.5559527 0.5283414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.87D-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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.151020048943 -783.183652182454 -0.032632133511 -783.183811052425 -0.000158869971 -783.183962594456 -0.000151542031 -783.183970581359 -0.000007986903 -783.183971436281 -0.000000854922 -783.183971449346 -0.000000013065 -783.183971456414 -0.000000007068 -783.183971456467 -0.000000000053 -783.183971456 9 7.805444457172e+02 -3.173197006791e+03 9.596201665324e+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. PT1180.600S Wed Jun 28 09:17:24 2023 -24.63828 -24.63455 -24.62993 -19.11927 -19.11864 -19.11519 -19.11338 -19.10884 -19.10850 -6.83657 -1.18581 -1.14538 -1.13982 -1.01638 -1.00859 -1.00532 -0.99657 -0.99099 -0.98584 -0.56561 -0.53015 -0.52925 -0.52537 -0.52297 -0.51857 -0.50822 -0.48850 -0.48469 -0.42560 -0.42237 -0.41319 -0.41001 -0.40408 -0.39481 -0.38966 -0.38610 -0.38134 -0.37346 -0.36143 -0.34887 -0.32114 -0.31871 -0.31699 -0.31298 -0.31207 -0.31016 -0.00139 0.02571 0.03102 0.03349 0.06819 0.07059 0.08900 0.10390 0.10681 0.12695 0.13477 0.13695 0.14133 0.14262 0.15704 0.15838 0.16279 0.17439 0.18147 0.18675 0.20256 0.20680 0.21157 0.21507 0.21949 0.23150 0.24224 0.24398 0.25119 0.25502 0.25945 0.26460 0.26949 0.27407 0.28005 0.28134 0.28680 0.29448 0.29900 0.30308 0.30679 0.30914 0.33175 0.34176 0.35343 0.35930 0.37720 0.39580 0.40474 0.41660 0.43505 0.43988 0.44634 0.46338 0.47803 0.48357 0.49587 0.50021 0.51695 0.52721 0.53236 0.53999 0.55429 0.56231 0.57287 0.57722 0.59736 0.61493 0.61728 0.62565 0.63621 0.64537 0.65045 0.65979 0.66275 0.67959 0.69145 0.70274 0.70547 0.72372 0.73110 0.74046 0.75643 0.77951 0.80040 0.81434 0.83029 0.84109 0.84808 0.86090 0.87874 0.88693 0.89560 0.92026 0.92916 0.94289 0.95493 0.96020 0.97395 0.98714 0.98997 0.99630 1.01416 1.01692 1.02762 1.03174 1.03766 1.05079 1.05934 1.06127 1.06945 1.08038 1.08689 1.10003 1.11221 1.12012 1.12841 1.13596 1.13935 1.14619 1.17723 1.18326 1.18628 1.19407 1.20538 1.21098 1.22057 1.24062 1.25560 1.26720 1.27456 1.29351 1.30563 1.31438 1.32327 1.33441 1.34228 1.34320 1.34821 1.36198 1.36968 1.38003 1.39475 1.40464 1.41137 1.42564 1.43631 1.44851 1.45846 1.47182 1.48251 1.50366 1.52519 1.54588 1.55505 1.56174 1.56887 1.58045 1.59943 1.60838 1.62537 1.63177 1.63722 1.64725 1.66334 1.67573 1.70779 1.72529 1.75162 1.75678 1.78249 1.78862 1.81324 1.84950 1.86785 1.89864 1.92260 1.94239 1.98128 2.01895 2.02667 2.06611 2.06882 2.17494 2.20267 2.22446 2.23653 2.24590 2.28086 2.28446 2.31466 2.32489 2.34720 2.35966 2.49738 2.55313 2.57665 2.67415 2.67919 2.70137 2.73583 2.74704 2.77222 2.78132 2.79862 2.81446 2.82868 2.85983 2.88166 2.90596 2.92645 2.98618 3.02345 3.11123 3.11929 3.16744 3.17082 3.18490 3.21514 3.24893 3.26204 3.29216 3.30060 3.31291 3.31958 3.33735 3.34618 3.36980 3.39961 3.41279 3.47013 3.47350 3.48116 3.48978 3.50465 3.50789 3.52021 3.55257 3.56163 3.57433 3.61020 3.63583 3.66237 3.73552 3.83408 3.85227 3.87073 3.92431 3.94974 3.96921 4.02600 4.03517 4.08316 4.09388 4.13896 4.15175 4.17053 4.18156 4.18890 4.22899 4.26348 4.29674 4.30935 4.33147 4.33993 4.35416 4.38812 4.63675 4.64768 4.65125 4.66423 4.66735 4.67849 4.68471 4.72000 4.73339 4.73901 4.74025 4.75935 4.78556 4.78802 4.79616 4.85217 4.86980 4.87687 4.89132 4.89794 4.90463 4.92698 4.93178 4.95855 5.00880 5.02129 5.03307 5.03647 5.03906 5.04483 5.06556 5.06600 5.09072 5.15199 5.15584 5.17518 5.20178 5.20869 5.22791 5.23953 5.28103 5.28678 5.29604 5.30365 5.31957 5.32330 5.34653 5.36705 5.37747 5.38197 5.40266 5.40637 5.42537 5.44551 5.45241 5.45553 5.47757 5.50494 5.51330 5.55118 5.58081 5.58972 5.59245 5.60394 5.62353 5.64734 5.66207 5.68637 5.69565 5.71555 5.74375 5.79276 5.81676 5.84086 5.84985 5.87638 5.93003 5.94677 5.99067 6.09405 6.42177 6.42750 6.48157 6.49467 6.53204 6.56069 6.65375 6.66012 6.66136 6.66507 6.69341 6.70796 6.71730 6.75046 6.82602 6.85887 6.87276 6.92159 6.93643 6.94279 6.94907 6.98572 6.99624 7.01630 7.03045 7.05318 7.07132 7.09054 7.10710 7.12538 7.13635 7.15903 7.22422 7.32506 7.36098 7.39162 7.41618 7.42691 7.64276 8.05539 8.06668 14.36928 14.37609 14.37741 14.38561 14.39182 14.39902 14.40413 14.41299 14.41798 14.42185 14.43610 14.45543 14.46293 14.46789 14.47754 14.48917 14.50031 14.55304 14.66065 14.67728 14.67946 14.68334 14.69743 14.70911 14.99237 15.06464 15.06862 15.08045 15.08888 15.09382 15.99043 19.33544 19.35296 19.36599 19.37006 19.37961 19.39486 19.40894 19.42031 19.44317 19.46505 19.52767 19.56241 19.59186 19.62872 19.65180 50.01597 50.02068 50.05642 50.06622 50.06893 50.18115 66.98670 67.06060 67.06883 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 1.369486 -0.580328 -0.516291 -0.546874 -0.998130 0.292399 0.291104 0.438951 0.357436 -0.814259 0.294708 -0.843777 0.383635 0.496300 0.459022 -0.906695 0.515343 -0.803664 0.499070 -0.805593 0.418157 -1.00000 0.9676 -1.7924 3.7592 4.2756 -102.8008 -59.2015 -77.7826 4.1152 0.1286 -1.4500 -22.8725 20.7268 2.1457 4.1152 0.1286 -1.4500 -1.7988 -8.8550 16.2962 8.4338 -0.2605 -0.7466 -27.6996 -5.0021 32.6336 10.1321 -1918.3751 -512.0797 -682.1001 25.8818 -1.8762 13.1703 12.2257 -7.7005 -10.6173 -377.3419 -358.4422 -228.3807 -3.9547 43.1434 15.7010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF9water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1839715 RMSD=5.131e-09 Dipole=-0.1273626,1.1562226,1.2151188 Quadrupole=-14.8464304,0.9089371,13.9374933,-5.7998403,-2.5589577,-5.2143003 PG=C01 [X(B1F3H11O6)] 0 -1.9151141431 -0.655044643 -0.0510571809 0 -3.2752431468 -1.0533687164 -0.1189282495 0 -1.2322462888 -1.6340118435 0.7563638186 0 -1.3576023261 -0.7120368387 -1.3636162203 0 -1.7519899434 0.6786604234 0.4551147244 0 -2.2161154793 0.7945359684 1.2923740794 0 1.9774202365 0.0423556689 3.1251246605 0 1.2136084266 1.4304305612 1.4052638729 0 0.6212884224 -1.8248993885 0.7313961646 0 2.0918421343 1.9921853904 -1.4633041419 0 1.6781022042 2.5848150866 -2.1025651576 0 1.4127603432 -0.6495315165 -1.9533624354 0 0.4469675563 -0.6418252776 -1.8508217898 0 1.5458201007 2.0699304795 -0.6428128486 0 1.6780356814 0.2895811241 -1.8357382306 0 0.6555652547 2.0216779984 0.8556595452 0 -0.1692153718 1.515620212 0.6949362954 0 2.3092997183 0.2604996222 2.2456843605 0 2.0811130594 -0.5185446019 1.6845731719 0 1.5814025427 -1.7966982088 0.5820986551 0 1.6530621351 -1.4091632195 -0.3183173152