Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF40 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:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3024;-.2765,.1712,.5761;.1562,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5652,1.7804;1.8236,-.8928,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141452/Gau-4459.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141452/" 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/ CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 6 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 6 7 14 16 18 12 16 18 20 11 13 14 13 15 17 19 21 1.4124 1.409 1.4048 1.4505 0.9812 1.7926 1.8144 1.7858 0.978 1.794 0.9806 1.874 0.9729 0.9631 1.8796 0.9807 0.9758 0.9625 0.9622 0.9621 0.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 7 11 11 13 8 8 13 6 6 8 7 7 9 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 7 14 7 14 14 13 14 14 13 15 15 8 17 17 9 19 19 21 107.7784 108.0047 111.667 108.939 111.3868 108.9718 112.0457 118.8882 111.4036 121.1342 94.0455 93.3275 101.7877 104.1041 90.2903 96.0573 100.6103 103.7281 93.1688 100.4071 104.4236 96.3378 103.8361 100.7215 103.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 12 18 10 5 5 5 12 18 10 5 6 7 8 9 13 14 6 7 8 9 13 14 16 18 16 20 12 10 16 18 16 20 12 10 3 20 1 2 1 8 3 20 1 2 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.5048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5917 171.9804 173.0388 169.0051 172.3721 190.0509 185.6208 174.1791 177.1834 176.0558 180.2941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 7 7 14 14 1 1 6 6 14 14 11 11 14 14 13 13 15 15 7 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 6 7 14 6 7 14 6 7 14 11 13 11 13 11 13 8 17 8 17 8 17 9 19 9 19 9 19 8 15 8 15 6 17 6 17 21 21 88.2383 -122.3836 -15.6767 -32.3213 117.0568 -136.2362 -152.5345 -3.1564 103.5506 -24.614 76.3884 -139.1067 -38.1043 99.4242 -159.5735 -76.7944 27.83 130.434 -124.9417 35.9983 140.6227 117.8568 16.203 -93.5325 164.8137 2.4324 -99.2214 139.322 38.5519 35.6824 -65.0876 -36.2958 -136.2431 68.194 -31.7534 -2.7345 102.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 649.3957168516 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 1.14D-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 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00118 0.00171 0.00328 0.00401 0.00487 0.00756 0.00958 0.01192 0.01495 0.01645 0.01851 0.02241 0.02379 0.02701 0.03868 0.04150 0.04425 0.04510 0.04859 0.05175 0.05422 0.05606 0.05631 0.05957 0.06243 0.06604 0.07048 0.07272 0.08066 0.08287 0.08547 0.09126 0.09261 0.09890 0.11851 0.12949 0.21594 0.23680 0.25142 0.26197 0.32434 0.40748 0.42955 0.44668 0.46826 0.49898 0.51167 0.51828 0.53312 0.53924 0.54977 0.55046 0.55575 0.57173 0.62792 1.45599 -4.34706205e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.70061 2.69652 2.68354 2.72737 1.85640 3.33029 3.29381 3.39743 1.86175 3.39677 1.85931 3.53220 1.84779 1.82451 3.40268 1.86960 1.85783 1.82409 1.82377 1.82388 1.84342 1.87441 1.89195 1.95088 1.89787 1.95259 1.89466 1.96387 2.02396 1.97330 2.03977 1.73973 1.67915 1.94776 1.84263 1.68591 1.72504 1.90577 1.83249 1.69760 1.90176 1.83582 1.66655 1.82532 1.92225 1.79903 3.29149 3.04662 3.02964 2.99210 3.01671 3.02204 3.22677 3.16262 3.01746 3.06597 3.00959 3.02781 1.12279 -2.74736 -0.83172 -0.98009 1.43294 -2.93460 -3.07445 -0.66141 1.25423 -0.04890 1.94881 -2.13451 -0.13679 2.08912 -2.19636 -1.92685 -0.04370 1.85522 -2.54482 0.13031 2.01346 2.06976 0.12374 -1.79995 2.53722 0.00244 -1.94358 2.07778 0.13235 0.17800 -1.76743 -0.09803 -2.03498 1.79758 -0.13937 0.02036 1.88200 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00004 0.00000 0.00007 0.00002 -0.00005 -0.00030 -0.00016 -0.00001 0.00005 -0.00000 0.00021 -0.00000 0.00000 0.00014 0.00005 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00006 0.00003 0.00015 -0.00016 -0.00016 0.00035 -0.00001 0.00000 -0.00001 0.00020 0.00002 0.00010 0.00016 0.00001 0.00004 0.00005 0.00022 -0.00003 -0.00003 0.00008 -0.00013 -0.00021 -0.00008 0.00017 -0.00026 -0.00023 -0.00005 -0.00013 0.00004 0.00020 -0.00024 0.00008 -0.00006 -0.00028 0.00004 -0.00011 -0.00025 0.00007 -0.00008 -0.00012 0.00026 -0.00005 0.00033 -0.00016 0.00023 -0.00015 -0.00004 -0.00035 -0.00024 -0.00013 -0.00002 -0.00027 -0.00055 -0.00002 -0.00030 -0.00026 -0.00054 -0.00030 -0.00051 -0.00035 -0.00055 0.00013 -0.00006 0.00018 -0.00001 0.00032 0.00041 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00013 -0.00009 -0.00010 -0.00003 0.00010 -0.00001 0.00024 -0.00002 -0.00000 0.00006 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00006 0.00008 -0.00009 0.00010 0.00006 -0.00011 0.00005 0.00002 0.00004 -0.00004 -0.00003 0.00002 -0.00013 0.00009 -0.00004 0.00006 0.00001 -0.00004 -0.00001 0.00000 0.00006 0.00008 -0.00020 -0.00005 -0.00006 -0.00007 0.00000 0.00023 -0.00006 0.00006 -0.00002 -0.00006 0.00012 -0.00003 -0.00004 0.00014 -0.00001 -0.00005 0.00013 -0.00002 -0.00005 0.00001 0.00003 0.00009 -0.00006 0.00001 -0.00008 -0.00015 -0.00023 -0.00030 -0.00015 -0.00022 -0.00005 -0.00004 0.00006 0.00007 0.00009 0.00010 0.00009 0.00015 0.00004 0.00011 -0.00004 -0.00009 -0.00004 -0.00009 -0.00015 -0.00015 -0.00006 -0.00003 0.00001 0.00007 0.00004 0.00008 -0.00039 -0.00027 -0.00004 0.00014 -0.00001 0.00046 -0.00002 0.00000 0.00019 0.00006 -0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00004 -0.00005 0.00014 -0.00006 0.00024 -0.00010 -0.00027 0.00040 0.00001 0.00004 -0.00006 0.00017 0.00004 -0.00003 0.00026 -0.00003 0.00010 0.00006 0.00018 -0.00004 -0.00003 0.00014 -0.00006 -0.00041 -0.00013 0.00011 -0.00033 -0.00023 0.00018 -0.00019 0.00010 0.00018 -0.00030 0.00020 -0.00010 -0.00032 0.00018 -0.00012 -0.00030 0.00020 -0.00010 -0.00017 0.00027 -0.00002 0.00043 -0.00021 0.00023 -0.00023 -0.00019 -0.00058 -0.00054 -0.00029 -0.00025 -0.00032 -0.00059 0.00004 -0.00023 -0.00017 -0.00044 -0.00022 -0.00036 -0.00031 -0.00044 0.00009 -0.00015 0.00014 -0.00010 0.00017 0.00026 2.70055 2.69650 2.68354 2.72743 1.85644 3.33036 3.29342 3.39716 1.86170 3.39691 1.85930 3.53266 1.84777 1.82451 3.40287 1.86966 1.85780 1.82408 1.82378 1.82387 1.84345 1.87443 1.89195 1.95091 1.89790 1.95255 1.89462 1.96382 2.02410 1.97324 2.04001 1.73963 1.67887 1.94815 1.84264 1.68594 1.72499 1.90594 1.83253 1.69757 1.90201 1.83579 1.66665 1.82538 1.92243 1.79899 3.29147 3.04676 3.02959 2.99169 3.01659 3.02215 3.22643 3.16239 3.01765 3.06578 3.00969 3.02799 1.12249 -2.74716 -0.83182 -0.98042 1.43312 -2.93473 -3.07475 -0.66121 1.25413 -0.04907 1.94909 -2.13453 -0.13637 2.08890 -2.19612 -1.92707 -0.04389 1.85464 -2.54536 0.13002 2.01321 2.06944 0.12315 -1.79991 2.53699 0.00226 -1.94403 2.07756 0.13200 0.17770 -1.76787 -0.09794 -2.03513 1.79772 -0.13947 0.02053 1.88226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001103 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.145464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 6 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 6 7 14 16 18 12 16 18 20 11 13 14 13 15 17 19 21 1.4291 1.4269 1.4201 1.4433 0.9824 1.7623 1.743 1.7978 0.9852 1.7975 0.9839 1.8692 0.9778 0.9655 1.8006 0.9894 0.9831 0.9653 0.9651 0.9652 0.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 7 11 11 13 8 8 13 6 6 8 7 7 9 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 7 14 7 14 14 13 14 14 13 15 15 8 17 17 9 19 19 21 107.3958 108.4008 111.7774 108.7401 111.8752 108.556 112.5216 115.9643 113.0619 116.8702 99.6794 96.208 111.5982 105.5751 96.5952 98.8377 109.1928 104.9938 97.2655 108.9628 105.1849 95.4863 104.583 110.1368 103.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 12 18 10 5 5 5 12 18 10 6 7 8 9 13 14 6 7 8 9 13 16 18 16 20 12 10 16 18 16 20 12 3 20 1 2 1 8 3 20 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 188.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5586 173.5857 171.4348 172.845 173.1502 184.8802 181.2047 172.888 175.667 172.4366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 7 7 14 14 1 1 6 6 14 14 11 11 14 14 13 13 15 15 7 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 6 7 14 6 7 14 6 7 14 11 13 11 13 11 13 8 17 8 17 8 17 9 19 9 19 9 19 8 15 8 15 6 17 6 17 21 64.3308 -157.4123 -47.6542 -56.1553 82.1016 -168.1403 -176.1528 -37.896 71.8621 -2.8017 111.6588 -122.2982 -7.8377 119.6976 -125.8419 -110.4002 -2.5036 106.2962 -145.8073 7.4661 115.3627 118.5883 7.0895 -103.1293 145.3719 0.1396 -111.3591 119.0479 7.5832 10.1987 -101.2661 -5.6166 -116.5956 102.9939 -7.9852 1.1666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205578279 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:-1.5136,.198,-.1807;-1.2898,-.0418,-1.5545;-2.162,1.4433,-.0614;-2.3665,-.8082,.3025;-.2765,.1712,.5761;.1561,1.0513,.606;-.1181,-.9861,1.9359;1.248,2.3948,-.5545;1.4166,-2.5651,1.7804;1.8236,-.8927,-.9202;1.4255,-1.46,-1.5891;1.7127,1.6761,-2.1312;1.8517,.7708,-1.7946;1.0643,-.5983,-.3738;.8545,1.6294,-2.5645;.95,2.6302,.3496;.1807,3.191,.21;-.0328,-1.7022,2.5966;-.7484,-2.3059,2.3752;2.1558,-2.929,1.263;2.1986,-2.341,.4977; 0.000000 1.412373 0.000000 1.408973 2.279307 0.000000 1.404817 2.279227 2.289882 0.000000 1.450518 2.368878 2.362151 2.324316 0.000000 2.033486 2.820166 2.443918 3.148635 0.981164 0.000000 2.798143 3.800933 3.750805 2.784813 1.792572 2.448419 0.000000 3.548571 3.657583 3.574434 4.905017 2.923561 2.084262 4.415788 0.000000 4.479663 4.981301 5.680316 4.425311 3.435732 4.005813 2.207453 5.484679 0.000000 3.587989 3.289375 4.698850 4.365699 2.789462 2.981419 3.454818 3.357572 3.202415 0.000000 3.656632 3.063589 4.861327 4.287473 3.200829 3.568742 3.877151 3.995158 3.546066 0.963121 0.000000 4.049440 3.506979 4.398973 5.360458 3.681161 3.210188 5.194208 1.793991 5.777181 2.842129 3.195470 0.000000 3.776004 3.253810 4.423333 4.968371 3.241784 2.952408 4.569831 2.130737 4.908998 1.879557 2.280340 0.975801 0.000000 2.704995 2.691742 3.830706 3.503128 1.814412 2.122725 2.623542 3.004252 2.938210 0.980697 1.532874 2.946465 2.124425 0.000000 3.652290 2.900233 3.924156 4.953450 3.642656 3.297558 5.295286 2.186478 6.065322 3.162951 3.289643 0.962502 1.524590 3.131431 0.000000 3.502315 3.972664 3.355923 4.777520 2.757266 1.785768 4.090832 0.980605 5.408922 3.845325 4.551237 2.765170 2.977962 3.310550 3.082607 0.000000 3.461337 3.965667 2.935296 4.742400 3.076073 2.176151 4.529445 1.535422 6.093148 4.544579 5.139776 3.181677 3.559267 3.934504 3.254260 0.962224 0.000000 3.676517 4.644124 4.635941 3.392399 2.766024 3.402853 0.978004 5.324953 1.873959 4.058159 4.438997 6.067168 5.380446 3.353370 6.206685 4.978356 5.448280 0.000000 3.658963 4.567438 4.689547 3.026178 3.097625 3.901154 1.527133 5.887778 2.260118 4.412631 4.599624 6.497713 5.797730 3.709241 6.515851 5.599365 5.980544 0.962084 0.000000 5.032664 5.305366 6.286056 5.086476 3.999894 4.502591 3.065657 5.698364 0.972860 3.003861 3.290275 5.737948 4.809397 3.050074 6.092847 5.761368 6.516478 2.841394 3.171643 0.000000 4.548353 4.654780 5.800677 4.819547 3.527478 3.961175 3.044821 4.943589 1.518846 2.061183 2.393437 4.825362 3.880502 2.254594 5.191140 5.127731 5.895542 3.129261 3.494359 0.966078 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:-.7016,-1.3323,-.356;-1.1374,-.6953,-1.5388;-1.8378,-1.8476,.2988;.1372,-2.3986,-.7207;.0361,-.4238,.501;-.5539,.0657,1.1133;1.7139,-.846,.9701;-1.9465,1.6151,1.1788;3.3449,.4773,.2909;.721,1.9264,-.8364;.7414,1.713,-1.7754;-2.0267,2.4941,-.3831;-1.0769,2.4175,-.5932;.5501,1.0653,-.3993;-2.4387,1.8267,-.9411;-1.764,1.0627,1.9681;-2.502,.4464,2.0053;2.6574,-1.0597,1.1135;2.8478,-1.7222,.4423;3.582,1.3026,-.1665;2.7252,1.6573,-.4375; 0.8174487 0.6683796 0.4886337 -24.62655 -24.62622 -24.62412 -19.12578 -19.12565 -19.12185 -19.11862 -19.10678 -19.09752 -6.83223 -1.18451 -1.13943 -1.13663 -1.02503 -1.01437 -1.01139 -1.00609 -0.99462 -0.97948 -0.55704 -0.53592 -0.53024 -0.52662 -0.52603 -0.51536 -0.51170 -0.48707 -0.48200 -0.42793 -0.41459 -0.41086 -0.40404 -0.40065 -0.39869 -0.39732 -0.39070 -0.37174 -0.36934 -0.35373 -0.34279 -0.32511 -0.32300 -0.31962 -0.31587 -0.31052 -0.30257 -0.00292 0.02255 0.02833 0.03404 0.07510 0.08168 0.08685 0.09812 0.10741 0.12460 0.13496 0.14211 0.14905 0.15009 0.15859 0.16237 0.16654 0.17956 0.18857 0.19024 0.19703 0.20657 0.21648 0.22051 0.22483 0.23588 0.24175 0.24388 0.24997 0.25662 0.26083 0.26228 0.26967 0.27671 0.28309 0.28528 0.28934 0.30414 0.31302 0.32438 0.33956 0.34943 0.35308 0.36307 0.37071 0.37129 0.40003 0.40828 0.42684 0.43622 0.45810 0.47496 0.49246 0.50075 0.51265 0.52842 0.54023 0.54701 0.55510 0.56399 0.57737 0.58775 0.60638 0.62093 0.63684 0.64820 0.67533 0.69149 0.72722 0.79296 0.95143 0.95745 0.96547 0.97245 0.98398 0.99664 1.00586 1.01504 1.01638 1.02510 1.05223 1.05898 1.06993 1.07552 1.08663 1.11075 1.12677 1.13699 1.17660 1.22985 1.23648 1.25314 1.26514 1.28232 1.29691 1.30880 1.31445 1.33297 1.35254 1.35597 1.35949 1.36944 1.38397 1.39227 1.39647 1.39989 1.41675 1.43140 1.44298 1.45564 1.46931 1.48286 1.48927 1.50153 1.51819 1.53689 1.53968 1.55997 1.57533 1.59540 1.62653 1.63038 1.66055 1.68765 1.71697 1.74701 1.76608 1.77751 1.78229 1.83148 2.00830 2.01613 2.04673 2.05235 2.05796 2.07980 2.12837 2.16951 2.22972 2.26950 2.28353 2.31713 2.34213 2.38169 2.41588 2.46770 2.51761 2.56522 2.60478 2.64515 2.65092 2.66963 2.73231 2.74890 2.76383 2.78368 2.78997 2.86695 3.07633 3.09405 3.10077 3.12441 3.12737 3.13351 3.13717 3.14322 3.15832 3.16246 3.16924 3.21591 3.25234 3.31912 3.33056 3.34596 3.35631 3.37995 3.55999 3.66853 3.70589 3.73676 3.74922 3.79410 3.80568 3.81763 3.82187 3.82356 3.84782 3.85448 3.89387 3.90348 3.91250 3.91951 3.92428 3.94937 3.95955 3.97933 3.99239 4.12685 4.25715 4.27019 4.39137 4.66243 4.67043 4.95027 5.02727 5.03365 5.05290 5.13010 5.18546 5.32359 5.37498 5.39262 5.41284 5.43878 5.45202 5.65018 5.66523 5.68549 5.69802 5.73991 5.77111 6.32009 6.32817 6.34968 6.40104 6.42042 6.43413 6.46960 6.57792 6.59707 14.59429 49.89693 49.90353 49.91374 49.92379 49.93513 49.99743 66.83914 66.85258 66.86706 1-A. -4.1330 1.3282 -2.4594 4.9894 -93.4336 -91.3477 -71.2454 -11.0893 -5.8529 -6.8781 -8.0914 -6.0054 14.0968 -11.0893 -5.8529 -6.8781 -134.5565 -24.0567 -28.0255 18.1754 -50.1584 -8.2325 -8.4279 5.5896 -5.9963 12.0353 -1814.4162 -1208.0630 -460.8588 -200.3546 -34.3944 19.2916 -9.4519 -18.0418 -45.4330 -522.9404 -329.3989 -254.8181 13.0854 -0.5992 28.1881 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; 0.000000 1.429101 0.000000 1.426938 2.301701 0.000000 1.420066 2.310874 2.314039 0.000000 1.443261 2.378185 2.377771 2.324659 0.000000 2.033267 2.657558 2.601264 3.198917 0.982364 0.000000 2.723209 3.961015 3.351185 2.840385 1.762311 2.373966 0.000000 3.950962 3.930756 4.468893 5.169249 3.004466 2.155856 4.192802 0.000000 4.404581 5.331855 5.377339 4.169158 3.373816 3.956362 2.194651 5.145915 0.000000 3.602917 3.655693 4.912836 3.933724 2.724041 3.008733 3.381690 3.382028 3.097889 0.000000 3.734146 3.524190 5.125355 3.895775 3.203440 3.594023 3.994790 4.021090 3.695104 0.965491 0.000000 4.834538 4.558311 5.722442 5.805604 3.875710 3.357659 4.953386 1.797492 5.196296 2.774726 3.289665 0.000000 4.303302 4.093065 5.365407 5.104840 3.336136 3.051142 4.343865 2.177269 4.419939 1.800620 2.335436 0.983122 0.000000 2.663073 2.919156 3.942760 3.112217 1.743012 2.139840 2.609247 3.047157 2.941620 0.989352 1.556901 3.003959 2.151805 0.000000 5.091949 4.540972 5.977440 6.085374 4.362903 3.863318 5.639353 2.302934 5.949922 3.222005 3.487059 0.965265 1.545734 3.478111 0.000000 3.645544 3.839116 3.877500 4.940624 2.771294 1.797841 3.906355 0.983904 5.226643 3.918637 4.575044 2.773202 3.035003 3.363046 3.251326 0.000000 3.771103 3.730110 3.804322 5.161436 3.241996 2.300282 4.580550 1.548203 6.050089 4.526867 5.047976 3.229227 3.578988 3.944418 3.452449 0.965099 0.000000 3.627472 4.894071 4.168912 3.496691 2.744530 3.317415 0.985193 5.001230 1.869162 3.983446 4.607735 5.671798 5.044430 3.358600 6.419094 4.724963 5.453932 0.000000 3.663822 4.987662 4.125374 3.204394 3.139420 3.859183 1.543034 5.735480 2.380634 4.515310 4.990579 6.422929 5.742541 3.853361 7.105525 5.417475 6.057198 0.965156 0.000000 4.937356 5.664316 6.049236 4.701926 3.906152 4.443869 3.041036 5.337342 0.977808 2.856350 3.381741 5.049917 4.226308 3.021021 5.770194 5.588721 6.420938 2.838172 3.317234 0.000000 4.428616 4.968008 5.644523 4.344284 3.398655 3.890518 2.994798 4.636071 1.529486 1.895766 2.441390 4.213899 3.337272 2.198447 4.873586 4.990051 5.776742 3.110174 3.638355 0.975496 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:-1.6884,.2213,-.3273;-1.5732,1.2441,-1.3188;-2.727,.612,.5699;-2.0712,-.9855,-.9705;-.4391,-.001,.3603;-.1496,.7825,.8773;-.2508,-1.576,1.1283;1.3912,2.281,1.0451;1.4049,-2.8258,.4121;1.7784,-.2116,-1.2077;1.551,-.1621,-2.1447;2.7336,2.1668,-.1448;2.4563,1.3446,-.607;.9181,-.1557,-.7223;2.636,2.8675,-.8015;.6395,2.1884,1.6731;.0956,2.9734,1.5339;-.0828,-2.4774,1.4886;-.8372,-3.0018,1.1927;2.1736,-2.8517,-.1917;2.144,-1.978,-.6244; 0.7636941 0.6651750 0.4744666 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= 1.77D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -1.62603834e+00 5.22539212e-01 -9.67593028e-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 0.008230183 0.000298241 0.005434857 0.002155117 -0.001701754 -0.010453435 -0.004572523 0.009768529 0.001121468 -0.006201190 -0.008447398 0.003685456 0.002306778 -0.001472150 0.001518816 -0.001227475 -0.000575744 -0.000511127 -0.000937526 0.003982601 -0.004142603 0.001279720 -0.000533576 -0.002107391 -0.003506890 0.001903867 0.003052512 0.003146501 -0.000514383 0.000591076 -0.000387304 -0.001918329 -0.002369626 0.002521657 0.002278493 0.000013863 0.000850843 -0.003685585 0.001681486 -0.003703362 0.001700455 0.002375079 -0.003077353 0.000498227 -0.002193928 0.001982036 0.000170758 0.002645657 -0.002586975 0.002605705 0.000240947 0.002946635 -0.001656374 0.002754150 -0.002810052 -0.002197020 0.000405819 0.003172154 -0.004142421 0.001041567 0.000419026 0.003637857 -0.004784643 0.010453435 0.003424917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.143083112174 -783.143083914888 -0.000000802714 -783.143083919824 -0.000000004936 -783.143083921927 -0.000000002103 -783.143083922312 -0.000000000385 -783.143083922295 0.000000000017 -783.143083922 6 7.806318930556e+02 -3.154243129348e+03 9.499741433228e+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) PT24879.900S Wed Jun 28 09:31:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.203629 -0.522832 -0.497819 -0.509831 -1.172442 0.496470 0.429042 0.418687 0.396843 -0.732497 0.305323 -0.669985 0.390968 0.425628 0.300286 -0.751670 0.317081 -0.720468 0.300344 -0.772600 0.365842 -1.00000 -24.62798 -24.62605 -24.62544 -19.12677 -19.12322 -19.12215 -19.11786 -19.10407 -19.10274 -6.83840 -1.17980 -1.13729 -1.13422 -1.02294 -1.01209 -1.00868 -1.00275 -0.98977 -0.98306 -0.55942 -0.53889 -0.53207 -0.52707 -0.52451 -0.51214 -0.51050 -0.48440 -0.47944 -0.42807 -0.41294 -0.40979 -0.40237 -0.40054 -0.39658 -0.39456 -0.38352 -0.37264 -0.37026 -0.35450 -0.34589 -0.32498 -0.32260 -0.31953 -0.31622 -0.30685 -0.30628 -0.00234 0.02355 0.02794 0.03310 0.07191 0.07910 0.08769 0.09383 0.10692 0.12760 0.13636 0.14028 0.14097 0.14860 0.15822 0.16185 0.16799 0.18264 0.18674 0.18816 0.19715 0.20553 0.21515 0.21978 0.22714 0.23492 0.24342 0.24959 0.25395 0.26218 0.26461 0.27054 0.27473 0.27805 0.28238 0.28531 0.29051 0.29656 0.30958 0.31252 0.31517 0.32096 0.34127 0.35303 0.35630 0.35927 0.37177 0.37686 0.40527 0.43755 0.44364 0.46284 0.48860 0.49777 0.50938 0.51599 0.51858 0.52994 0.53706 0.54734 0.58026 0.58979 0.60047 0.61234 0.62988 0.64497 0.67856 0.67910 0.73719 0.77181 0.93429 0.96161 0.96978 0.98044 0.98398 1.00021 1.00264 1.00513 1.02286 1.03315 1.05615 1.06120 1.07851 1.08975 1.09594 1.10533 1.13547 1.14328 1.17866 1.19828 1.21292 1.23263 1.29018 1.29171 1.30988 1.31214 1.33879 1.33959 1.34579 1.35402 1.36012 1.36290 1.37006 1.37839 1.39227 1.40149 1.40840 1.41928 1.43545 1.43932 1.45353 1.46665 1.47225 1.49706 1.51595 1.52978 1.54247 1.55732 1.57431 1.59237 1.62784 1.63696 1.65033 1.68002 1.68579 1.71272 1.74954 1.75976 1.81187 1.85991 1.97722 2.00870 2.03101 2.03688 2.04304 2.05549 2.09164 2.16306 2.24316 2.28459 2.29632 2.30520 2.34030 2.37277 2.43567 2.46847 2.52243 2.56686 2.59722 2.59974 2.61903 2.64507 2.72600 2.74660 2.75666 2.75946 2.80151 2.86707 3.06858 3.08275 3.09088 3.10210 3.10607 3.12978 3.13376 3.14014 3.14271 3.15750 3.16823 3.21131 3.23552 3.30653 3.31900 3.32944 3.34480 3.37360 3.54414 3.68884 3.69221 3.72417 3.73115 3.75116 3.79557 3.81603 3.82144 3.82238 3.84915 3.85034 3.89423 3.89728 3.90539 3.91172 3.92273 3.93963 3.94367 3.97792 3.99401 4.11197 4.22715 4.24958 4.38485 4.64720 4.66280 4.95357 5.00551 5.02115 5.02655 5.11862 5.16313 5.32323 5.37104 5.38551 5.40085 5.42793 5.44052 5.64258 5.65126 5.67284 5.67595 5.71299 5.74494 6.30170 6.31027 6.34812 6.38941 6.40669 6.41549 6.46393 6.56827 6.58814 14.56480 49.88851 49.89439 49.90428 49.91487 49.94381 49.99626 66.83729 66.84435 66.85335 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 0.945437 -0.484972 -0.481567 -0.467155 -0.910485 0.453051 0.404522 0.424413 0.392152 -0.756043 0.322141 -0.719692 0.408199 0.425404 0.308956 -0.746859 0.315149 -0.736895 0.311237 -0.781439 0.374446 -1.00000 7.89197420e-01 2.47752837e+00 -1.27999103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0059 6.2972 -3.2534 7.3664 -101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936 -19.4046 8.7263 10.6783 18.6227 -12.1116 -2.4936 -19.2385 99.9899 -40.4009 -48.9706 21.4049 -9.5668 11.5123 7.8320 -2.7502 -13.9487 -1607.4259 -1132.7406 -467.0918 80.4311 -25.9486 239.2501 -24.6391 -51.6872 5.8388 -533.1608 -289.6654 -302.9260 -48.7854 -54.8456 9.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1430839 4.352E-9 9.872E-6 -18.0056743,4.4571264,13.5485479,8.0411529,-10.1832158,-0.8199907 C01 [X(B1F3H11O6)] 0.4411408 1.4010664 -2.4983523 0.000006637 0.000003973 -0.000018398 -0.000004097 -0.000005385 0.000004252 -0.000001471 0.000001101 -0.000004062 0.000001867 0.000001771 -0.000007312 -0.000004961 -0.000016274 0.000014544 0.000004927 0.000023047 -0.000013413 0.000010273 -0.000023069 0.000016197 -0.000008657 -0.000005011 0.000009592 0.000011414 -0.000010686 -0.000004389 -0.000004430 0.000000919 -0.000002151 0.000004743 -0.000004945 0.000006817 -0.000002635 -0.000013335 -0.000012071 0.000011314 0.000021288 0.000011508 0.000002167 -0.000002366 0.000005513 0.000005410 0.000001169 0.000006710 -0.000012234 -0.000005827 0.000007318 0.000005655 0.000006079 -0.000007257 -0.000024317 0.000018424 -0.000013763 0.000003855 0.000002102 -0.000002897 -0.000004538 0.000010896 -0.000003847 -0.000000920 -0.000003869 0.000007110 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF40 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; Optimization acidity/ CONF40 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/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 6 7 8 8 9 9 10 10 10 12 12 16 18 20 2 3 4 5 6 7 14 16 18 12 16 18 20 11 13 14 13 15 17 19 21 1.4291 1.4269 1.4201 1.4433 0.9824 1.7623 1.743 1.7978 0.9852 1.7975 0.9839 1.8692 0.9778 0.9655 1.8006 0.9894 0.9831 0.9653 0.9651 0.9652 0.9755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 6 7 11 11 13 8 8 13 6 6 8 7 7 9 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 7 14 7 14 14 13 14 14 13 15 15 8 17 17 9 19 19 21 107.3958 108.4008 111.7774 108.7401 111.8752 108.556 112.5216 115.9643 113.0619 116.8702 99.6794 96.208 111.5982 105.5751 96.5952 98.8377 109.1928 104.9938 97.2655 108.9628 105.1849 95.4863 104.583 110.1368 103.0767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 5 12 18 10 5 5 5 12 18 10 5 6 7 8 9 13 14 6 7 8 9 13 14 16 18 16 20 12 10 16 18 16 20 12 10 3 20 1 2 1 8 3 20 1 2 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 188.5888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5586 173.5857 171.4348 172.845 173.1502 184.8802 181.2047 172.888 175.667 172.4366 173.4809 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 2 3 3 3 4 4 4 1 1 6 6 7 7 1 1 7 7 14 14 1 1 6 6 14 14 11 11 14 14 13 13 15 15 7 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 6 7 14 6 7 14 6 7 14 11 13 11 13 11 13 8 17 8 17 8 17 9 19 9 19 9 19 8 15 8 15 6 17 6 17 21 21 64.3308 -157.4123 -47.6542 -56.1553 82.1016 -168.1403 -176.1528 -37.896 71.8621 -2.8017 111.6588 -122.2982 -7.8377 119.6976 -125.8419 -110.4002 -2.5036 106.2962 -145.8073 7.4661 115.3627 118.5883 7.0895 -103.1293 145.3719 0.1396 -111.3591 119.0479 7.5832 10.1987 -101.2661 -5.6166 -116.5956 102.9939 -7.9852 1.1666 107.8308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00063 0.00081 0.00126 0.00174 0.00227 0.00270 0.00331 0.00508 0.00570 0.00685 0.00771 0.00837 0.00944 0.01066 0.01099 0.01140 0.01220 0.01338 0.01517 0.01650 0.01707 0.01817 0.01894 0.01906 0.02010 0.02145 0.02365 0.03529 0.04576 0.05182 0.05676 0.06582 0.06763 0.07319 0.07434 0.09897 0.16496 0.17458 0.18581 0.18922 0.24934 0.25900 0.35047 0.38437 0.42415 0.43481 0.44377 0.45339 0.45912 0.46599 0.48987 0.52581 0.52622 0.52666 0.52710 0.90629 Angle between quadratic step and forces= 72.41 degrees. 1 2 0.00128752 0.00000097 0.00000082 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.70061 2.69652 2.68354 2.72737 1.85640 3.33029 3.29381 3.39743 1.86175 3.39677 1.85931 3.53220 1.84779 1.82451 3.40268 1.86960 1.85783 1.82409 1.82377 1.82388 1.84342 1.87441 1.89195 1.95088 1.89787 1.95259 1.89466 1.96387 2.02396 1.97330 2.03977 1.73973 1.67915 1.94776 1.84263 1.68591 1.72504 1.90577 1.83249 1.69760 1.90176 1.83582 1.66655 1.82532 1.92225 1.79903 3.29149 3.04662 3.02964 2.99210 3.01671 3.02204 3.22677 3.16262 3.01746 3.06597 3.00959 3.02781 1.12279 -2.74736 -0.83172 -0.98009 1.43294 -2.93460 -3.07445 -0.66141 1.25423 -0.04890 1.94881 -2.13451 -0.13679 2.08912 -2.19636 -1.92685 -0.04370 1.85522 -2.54482 0.13031 2.01346 2.06976 0.12374 -1.79995 2.53722 0.00244 -1.94358 2.07778 0.13235 0.17800 -1.76743 -0.09803 -2.03498 1.79758 -0.13937 0.02036 1.88200 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00006 0.00069 -0.00010 -0.00063 -0.00011 0.00043 -0.00002 0.00110 -0.00006 -0.00001 0.00020 0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00008 -0.00001 -0.00002 0.00001 -0.00009 0.00024 -0.00017 0.00094 0.00007 -0.00129 0.00110 0.00004 0.00031 -0.00040 -0.00018 -0.00000 -0.00006 0.00202 -0.00013 0.00045 -0.00001 -0.00045 -0.00013 0.00045 0.00071 0.00003 -0.00098 -0.00012 -0.00014 -0.00093 0.00013 0.00094 -0.00013 0.00045 0.00034 -0.00052 0.00117 -0.00044 -0.00052 0.00117 -0.00044 -0.00050 0.00119 -0.00042 0.00040 0.00165 0.00057 0.00183 -0.00017 0.00108 -0.00152 -0.00123 -0.00288 -0.00259 -0.00152 -0.00123 -0.00030 -0.00007 0.00082 0.00105 0.00051 0.00073 -0.00072 -0.00035 -0.00113 -0.00076 0.00065 -0.00149 0.00043 -0.00171 -0.00074 -0.00076 -0.00003 0.00004 0.00001 -0.00003 0.00006 0.00069 -0.00010 -0.00063 -0.00011 0.00043 -0.00002 0.00110 -0.00006 -0.00001 0.00020 0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00008 -0.00001 -0.00002 0.00001 -0.00009 0.00024 -0.00017 0.00094 0.00007 -0.00129 0.00110 0.00004 0.00031 -0.00040 -0.00018 -0.00000 -0.00006 0.00202 -0.00013 0.00045 -0.00001 -0.00045 -0.00013 0.00045 0.00071 0.00003 -0.00098 -0.00012 -0.00014 -0.00093 0.00013 0.00094 -0.00013 0.00045 0.00034 -0.00052 0.00117 -0.00044 -0.00052 0.00117 -0.00044 -0.00050 0.00119 -0.00042 0.00040 0.00165 0.00057 0.00183 -0.00017 0.00108 -0.00152 -0.00123 -0.00288 -0.00259 -0.00152 -0.00123 -0.00030 -0.00007 0.00082 0.00105 0.00050 0.00073 -0.00072 -0.00035 -0.00113 -0.00076 0.00065 -0.00149 0.00043 -0.00171 -0.00074 -0.00076 2.70058 2.69657 2.68354 2.72734 1.85646 3.33097 3.29371 3.39679 1.86163 3.39720 1.85929 3.53330 1.84773 1.82450 3.40287 1.86961 1.85777 1.82408 1.82378 1.82387 1.84345 1.87438 1.89192 1.95096 1.89786 1.95257 1.89467 1.96378 2.02420 1.97313 2.04071 1.73980 1.67786 1.94886 1.84268 1.68622 1.72464 1.90559 1.83248 1.69754 1.90378 1.83570 1.66700 1.82531 1.92181 1.79890 3.29195 3.04733 3.02967 2.99112 3.01660 3.02190 3.22584 3.16275 3.01841 3.06583 3.01003 3.02816 1.12227 -2.74620 -0.83217 -0.98061 1.43411 -2.93504 -3.07494 -0.66022 1.25381 -0.04850 1.95047 -2.13393 -0.13497 2.08894 -2.19527 -1.92836 -0.04492 1.85234 -2.54740 0.12879 2.01223 2.06945 0.12366 -1.79913 2.53827 0.00294 -1.94285 2.07706 0.13200 0.17687 -1.76819 -0.09737 -2.03647 1.79801 -0.14108 0.01962 1.88124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.003913 0.001287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.840534e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 640.5028521360 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) -0.0195925512 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429101 0.000000 1.426938 2.301701 0.000000 1.420066 2.310874 2.314039 0.000000 1.443261 2.378185 2.377771 2.324659 0.000000 2.033267 2.657558 2.601264 3.198917 0.982364 0.000000 2.723209 3.961015 3.351185 2.840385 1.762311 2.373966 0.000000 3.950962 3.930756 4.468893 5.169249 3.004466 2.155856 4.192802 0.000000 4.404581 5.331855 5.377339 4.169158 3.373816 3.956362 2.194651 5.145915 0.000000 3.602917 3.655693 4.912836 3.933724 2.724041 3.008733 3.381690 3.382028 3.097889 0.000000 3.734146 3.524190 5.125355 3.895775 3.203440 3.594023 3.994790 4.021090 3.695104 0.965491 0.000000 4.834538 4.558311 5.722442 5.805604 3.875710 3.357659 4.953386 1.797492 5.196296 2.774726 3.289665 0.000000 4.303302 4.093065 5.365407 5.104840 3.336136 3.051142 4.343865 2.177269 4.419939 1.800620 2.335436 0.983122 0.000000 2.663073 2.919156 3.942760 3.112217 1.743012 2.139840 2.609247 3.047157 2.941620 0.989352 1.556901 3.003959 2.151805 0.000000 5.091949 4.540972 5.977440 6.085374 4.362903 3.863318 5.639353 2.302934 5.949922 3.222005 3.487059 0.965265 1.545734 3.478111 0.000000 3.645544 3.839116 3.877500 4.940624 2.771294 1.797841 3.906355 0.983904 5.226643 3.918637 4.575044 2.773202 3.035003 3.363046 3.251326 0.000000 3.771103 3.730110 3.804322 5.161436 3.241996 2.300282 4.580550 1.548203 6.050089 4.526867 5.047976 3.229227 3.578988 3.944418 3.452449 0.965099 0.000000 3.627472 4.894071 4.168912 3.496691 2.744530 3.317415 0.985193 5.001230 1.869162 3.983446 4.607735 5.671798 5.044430 3.358600 6.419094 4.724963 5.453932 0.000000 3.663822 4.987662 4.125374 3.204394 3.139420 3.859183 1.543034 5.735480 2.380634 4.515310 4.990579 6.422929 5.742541 3.853361 7.105525 5.417475 6.057198 0.965156 0.000000 4.937356 5.664316 6.049236 4.701926 3.906152 4.443869 3.041036 5.337342 0.977808 2.856350 3.381741 5.049917 4.226308 3.021021 5.770194 5.588721 6.420938 2.838172 3.317234 0.000000 4.428616 4.968008 5.644523 4.344284 3.398655 3.890518 2.994798 4.636071 1.529486 1.895766 2.441390 4.213899 3.337272 2.198447 4.873586 4.990051 5.776742 3.110174 3.638355 0.975496 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:-1.6884,.2213,-.3273;-1.5732,1.2441,-1.3188;-2.727,.612,.5699;-2.0712,-.9855,-.9705;-.4391,-.001,.3603;-.1496,.7825,.8773;-.2508,-1.576,1.1283;1.3912,2.281,1.0451;1.4049,-2.8258,.4121;1.7784,-.2116,-1.2077;1.551,-.1621,-2.1447;2.7336,2.1668,-.1448;2.4563,1.3446,-.607;.9181,-.1557,-.7223;2.636,2.8675,-.8015;.6395,2.1884,1.6731;.0956,2.9734,1.5339;-.0828,-2.4774,1.4886;-.8372,-3.0018,1.1927;2.1736,-2.8517,-.1917;2.144,-1.978,-.6244; 0.7636941 0.6651750 0.4744666 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= 1.77D-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 -783.143083922292 -783.143083922 1 7.806318944942e+02 -3.154243138149e+03 9.499741506843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.28D+01 1.21D+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 1.63D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.21D-02 2.40D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.32D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.30D-07 7.18D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.64D-10 2.12D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 5.04D-13 6.44D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 7.27D-16 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.167 1.135 87.316 -3.116 0.516 82.975 78.106 1.004 82.273 -2.947 -0.118 78.014 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5967S Wed Jun 28 09:44:05 2023 -24.62798 -24.62605 -24.62544 -19.12677 -19.12322 -19.12215 -19.11786 -19.10407 -19.10274 -6.83840 -1.17980 -1.13729 -1.13422 -1.02294 -1.01209 -1.00868 -1.00275 -0.98977 -0.98306 -0.55942 -0.53889 -0.53207 -0.52707 -0.52451 -0.51214 -0.51050 -0.48440 -0.47944 -0.42807 -0.41294 -0.40979 -0.40237 -0.40054 -0.39658 -0.39456 -0.38352 -0.37264 -0.37026 -0.35450 -0.34589 -0.32498 -0.32260 -0.31953 -0.31622 -0.30685 -0.30628 -0.00234 0.02355 0.02794 0.03310 0.07191 0.07910 0.08769 0.09383 0.10692 0.12760 0.13636 0.14028 0.14097 0.14860 0.15822 0.16185 0.16799 0.18264 0.18674 0.18816 0.19715 0.20553 0.21515 0.21978 0.22714 0.23492 0.24342 0.24959 0.25395 0.26218 0.26461 0.27054 0.27473 0.27805 0.28238 0.28531 0.29051 0.29656 0.30958 0.31252 0.31517 0.32096 0.34127 0.35303 0.35630 0.35927 0.37177 0.37686 0.40527 0.43755 0.44364 0.46284 0.48860 0.49777 0.50938 0.51599 0.51858 0.52994 0.53706 0.54734 0.58026 0.58979 0.60047 0.61234 0.62988 0.64497 0.67856 0.67910 0.73719 0.77181 0.93429 0.96161 0.96978 0.98044 0.98398 1.00021 1.00264 1.00513 1.02286 1.03315 1.05615 1.06120 1.07851 1.08975 1.09594 1.10533 1.13547 1.14328 1.17866 1.19828 1.21292 1.23263 1.29018 1.29171 1.30988 1.31214 1.33879 1.33959 1.34579 1.35402 1.36012 1.36290 1.37006 1.37839 1.39227 1.40149 1.40840 1.41928 1.43545 1.43932 1.45353 1.46665 1.47225 1.49706 1.51595 1.52978 1.54247 1.55732 1.57431 1.59237 1.62784 1.63696 1.65033 1.68002 1.68579 1.71272 1.74954 1.75976 1.81187 1.85991 1.97722 2.00870 2.03101 2.03688 2.04304 2.05549 2.09164 2.16306 2.24316 2.28459 2.29632 2.30520 2.34030 2.37277 2.43567 2.46847 2.52243 2.56686 2.59722 2.59974 2.61903 2.64507 2.72600 2.74660 2.75666 2.75946 2.80151 2.86707 3.06858 3.08275 3.09088 3.10210 3.10607 3.12978 3.13376 3.14014 3.14271 3.15750 3.16823 3.21131 3.23552 3.30653 3.31900 3.32944 3.34480 3.37360 3.54414 3.68884 3.69221 3.72417 3.73115 3.75116 3.79557 3.81603 3.82144 3.82238 3.84915 3.85034 3.89423 3.89728 3.90539 3.91172 3.92273 3.93963 3.94367 3.97792 3.99401 4.11197 4.22715 4.24958 4.38485 4.64720 4.66280 4.95357 5.00551 5.02115 5.02655 5.11862 5.16313 5.32323 5.37104 5.38551 5.40085 5.42793 5.44052 5.64258 5.65126 5.67284 5.67595 5.71299 5.74494 6.30170 6.31027 6.34812 6.38941 6.40669 6.41549 6.46393 6.56827 6.58814 14.56480 49.88851 49.89439 49.90428 49.91487 49.94381 49.99626 66.83729 66.84435 66.85335 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 0.945438 -0.484973 -0.481567 -0.467155 -0.910485 0.453051 0.404522 0.424413 0.392152 -0.756043 0.322141 -0.719692 0.408199 0.425404 0.308956 -0.746859 0.315149 -0.736895 0.311237 -0.781439 0.374446 -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 0.945438 -0.484973 -0.481567 -0.467155 -0.457434 -0.008498 -0.002537 -0.007297 -0.021136 -0.014842 -1.00000 7.89197271e-01 2.47752826e+00 -1.27999118e+00 8.41670925e+01 1.13531858e+00 8.73163452e+01 -3.11578691e+00 5.15607035e-01 8.29753310e+01 -9.9519 -0.0013 -0.0008 0.0010 5.5735 12.3729 20.7768 24.5851 25.5653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.1063582 0.1738449 -0.9999124 0.0825751 0.0959282 0.0893733 -1.1122872 0.2796534 -0.0611179 -0.0120394 -0.0159242 0.3944684 0.0188829 -0.0516258 0.0034677 0.4074322 -0.9606882 -0.0174135 0.0764341 -0.0280326 -0.9207844 -0.0019244 0.0691997 0.0091812 -1.0937922 0.4005343 -0.0038983 0.0533934 -0.0164872 0.5185003 -0.1544514 0.0959848 -0.2154778 0.6670449 82.9714341|-0.7877205|86.6510813|-3.2055691|-1.4184519|84.8362533 0.000006666 0.000003953 -0.000018389 -0.000004097 -0.000005393 0.000004281 -0.000001459 0.000001089 -0.000004074 0.000001875 0.000001811 -0.000007317 -0.000004997 -0.000016261 0.000014521 0.000004916 0.000023023 -0.000013410 0.000010267 -0.000023054 0.000016169 -0.000008660 -0.000005008 0.000009597 0.000011418 -0.000010689 -0.000004394 -0.000004407 0.000000918 -0.000002152 0.000004737 -0.000004953 0.000006804 -0.000002633 -0.000013337 -0.000012071 0.000011310 0.000021289 0.000011508 0.000002147 -0.000002354 0.000005531 0.000005411 0.000001168 0.000006709 -0.000012231 -0.000005824 0.000007313 0.000005657 0.000006077 -0.000007257 -0.000024304 0.000018419 -0.000013742 0.000003847 0.000002094 -0.000002893 -0.000004543 0.000010904 -0.000003848 -0.000000921 -0.000003874 0.000007115 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; 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/ CONF40 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 46 640.5028521360 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) -0.0195925512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429101 0.000000 1.426938 2.301701 0.000000 1.420066 2.310874 2.314039 0.000000 1.443261 2.378185 2.377771 2.324659 0.000000 2.033267 2.657558 2.601264 3.198917 0.982364 0.000000 2.723209 3.961015 3.351185 2.840385 1.762311 2.373966 0.000000 3.950962 3.930756 4.468893 5.169249 3.004466 2.155856 4.192802 0.000000 4.404581 5.331855 5.377339 4.169158 3.373816 3.956362 2.194651 5.145915 0.000000 3.602917 3.655693 4.912836 3.933724 2.724041 3.008733 3.381690 3.382028 3.097889 0.000000 3.734146 3.524190 5.125355 3.895775 3.203440 3.594023 3.994790 4.021090 3.695104 0.965491 0.000000 4.834538 4.558311 5.722442 5.805604 3.875710 3.357659 4.953386 1.797492 5.196296 2.774726 3.289665 0.000000 4.303302 4.093065 5.365407 5.104840 3.336136 3.051142 4.343865 2.177269 4.419939 1.800620 2.335436 0.983122 0.000000 2.663073 2.919156 3.942760 3.112217 1.743012 2.139840 2.609247 3.047157 2.941620 0.989352 1.556901 3.003959 2.151805 0.000000 5.091949 4.540972 5.977440 6.085374 4.362903 3.863318 5.639353 2.302934 5.949922 3.222005 3.487059 0.965265 1.545734 3.478111 0.000000 3.645544 3.839116 3.877500 4.940624 2.771294 1.797841 3.906355 0.983904 5.226643 3.918637 4.575044 2.773202 3.035003 3.363046 3.251326 0.000000 3.771103 3.730110 3.804322 5.161436 3.241996 2.300282 4.580550 1.548203 6.050089 4.526867 5.047976 3.229227 3.578988 3.944418 3.452449 0.965099 0.000000 3.627472 4.894071 4.168912 3.496691 2.744530 3.317415 0.985193 5.001230 1.869162 3.983446 4.607735 5.671798 5.044430 3.358600 6.419094 4.724963 5.453932 0.000000 3.663822 4.987662 4.125374 3.204394 3.139420 3.859183 1.543034 5.735480 2.380634 4.515310 4.990579 6.422929 5.742541 3.853361 7.105525 5.417475 6.057198 0.965156 0.000000 4.937356 5.664316 6.049236 4.701926 3.906152 4.443869 3.041036 5.337342 0.977808 2.856350 3.381741 5.049917 4.226308 3.021021 5.770194 5.588721 6.420938 2.838172 3.317234 0.000000 4.428616 4.968008 5.644523 4.344284 3.398655 3.890518 2.994798 4.636071 1.529486 1.895766 2.441390 4.213899 3.337272 2.198447 4.873586 4.990051 5.776742 3.110174 3.638355 0.975496 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:-1.6884,.2213,-.3273;-1.5732,1.2441,-1.3188;-2.727,.612,.5699;-2.0712,-.9855,-.9705;-.4391,-.001,.3603;-.1496,.7825,.8773;-.2508,-1.576,1.1283;1.3912,2.281,1.0451;1.4049,-2.8258,.4121;1.7784,-.2116,-1.2077;1.551,-.1621,-2.1447;2.7336,2.1668,-.1448;2.4563,1.3446,-.607;.9181,-.1557,-.7223;2.636,2.8675,-.8015;.6395,2.1884,1.6731;.0956,2.9734,1.5339;-.0828,-2.4774,1.4886;-.8372,-3.0018,1.1927;2.1736,-2.8517,-.1917;2.144,-1.978,-.6244; 0.7636941 0.6651750 0.4744666 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= 1.77D-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 -783.143083922308 -783.143083922 1 7.806318916055e+02 -3.154243135228e+03 9.499741506527e+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. PT111.600S Wed Jun 28 09:44:20 2023 -24.62798 -24.62605 -24.62544 -19.12677 -19.12322 -19.12215 -19.11786 -19.10407 -19.10274 -6.83840 -1.17980 -1.13729 -1.13422 -1.02294 -1.01209 -1.00868 -1.00275 -0.98977 -0.98306 -0.55942 -0.53889 -0.53207 -0.52707 -0.52451 -0.51214 -0.51050 -0.48440 -0.47944 -0.42807 -0.41294 -0.40979 -0.40237 -0.40054 -0.39658 -0.39456 -0.38352 -0.37264 -0.37026 -0.35450 -0.34589 -0.32498 -0.32260 -0.31953 -0.31622 -0.30685 -0.30628 -0.00234 0.02355 0.02794 0.03310 0.07191 0.07910 0.08769 0.09383 0.10692 0.12760 0.13636 0.14028 0.14097 0.14860 0.15822 0.16185 0.16799 0.18264 0.18674 0.18816 0.19715 0.20553 0.21515 0.21978 0.22714 0.23492 0.24342 0.24959 0.25395 0.26218 0.26461 0.27054 0.27473 0.27805 0.28238 0.28531 0.29051 0.29656 0.30958 0.31252 0.31517 0.32096 0.34127 0.35303 0.35630 0.35927 0.37177 0.37686 0.40527 0.43755 0.44364 0.46284 0.48860 0.49777 0.50938 0.51599 0.51858 0.52994 0.53706 0.54734 0.58026 0.58979 0.60047 0.61234 0.62988 0.64497 0.67856 0.67910 0.73719 0.77181 0.93429 0.96161 0.96978 0.98044 0.98398 1.00021 1.00264 1.00513 1.02286 1.03315 1.05615 1.06120 1.07851 1.08975 1.09594 1.10533 1.13547 1.14328 1.17866 1.19828 1.21292 1.23263 1.29018 1.29171 1.30988 1.31214 1.33879 1.33959 1.34579 1.35402 1.36012 1.36290 1.37006 1.37839 1.39227 1.40149 1.40840 1.41928 1.43545 1.43932 1.45353 1.46665 1.47225 1.49706 1.51595 1.52978 1.54247 1.55732 1.57431 1.59237 1.62784 1.63696 1.65033 1.68002 1.68579 1.71272 1.74954 1.75976 1.81187 1.85991 1.97722 2.00870 2.03101 2.03688 2.04304 2.05549 2.09164 2.16306 2.24316 2.28459 2.29632 2.30520 2.34030 2.37277 2.43567 2.46847 2.52243 2.56686 2.59722 2.59974 2.61903 2.64507 2.72600 2.74660 2.75666 2.75946 2.80151 2.86707 3.06858 3.08275 3.09088 3.10210 3.10607 3.12978 3.13376 3.14014 3.14271 3.15750 3.16823 3.21131 3.23552 3.30653 3.31900 3.32944 3.34480 3.37360 3.54414 3.68884 3.69221 3.72417 3.73115 3.75116 3.79557 3.81603 3.82144 3.82238 3.84916 3.85034 3.89423 3.89728 3.90539 3.91172 3.92273 3.93963 3.94367 3.97792 3.99401 4.11197 4.22715 4.24958 4.38485 4.64720 4.66280 4.95357 5.00551 5.02115 5.02655 5.11862 5.16313 5.32323 5.37104 5.38551 5.40085 5.42793 5.44052 5.64258 5.65126 5.67284 5.67595 5.71299 5.74494 6.30170 6.31027 6.34812 6.38941 6.40669 6.41549 6.46393 6.56827 6.58814 14.56480 49.88851 49.89439 49.90428 49.91487 49.94381 49.99626 66.83729 66.84435 66.85335 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 0.945437 -0.484972 -0.481567 -0.467155 -0.910485 0.453051 0.404522 0.424413 0.392152 -0.756043 0.322141 -0.719692 0.408199 0.425404 0.308956 -0.746859 0.315149 -0.736895 0.311237 -0.781439 0.374446 -1.00000 2.0059 6.2972 -3.2534 7.3664 -101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936 -19.4045 8.7263 10.6783 18.6227 -12.1116 -2.4936 -19.2385 99.9899 -40.4009 -48.9706 21.4049 -9.5668 11.5123 7.8320 -2.7502 -13.9487 -1607.4259 -1132.7406 -467.0918 80.4311 -25.9486 239.2501 -24.6391 -51.6872 5.8388 -533.1608 -289.6654 -302.9260 -48.7854 -54.8456 9.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF40 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1430839 RMSD=1.117e-09 Dipole=0.4411408,1.4010664,-2.4983523 Quadrupole=-18.0056742,4.4571261,13.5485481,8.0411528,-10.1832158,-0.819991 PG=C01 [X(B1F3H11O6)] 0 -1.8041577877 0.009331706 -0.0192247334 0 -1.9089012915 0.3567408962 -1.4014933425 0 -2.6898638778 0.8632796652 0.7035827469 0 -2.2353818899 -1.3343724474 0.139184102 0 -0.446227599 0.1152036606 0.45807908 0 -0.1087637802 1.0373948311 0.4312174226 0 -0.0555331852 -0.8345356653 1.8902429896 0 1.3665560267 2.322196816 -0.4745597044 0 1.5085485735 -2.3570501106 1.6620091118 0 1.4757563325 -0.9957631774 -1.1205688981 0 1.0885170715 -1.4310844054 -1.8904481572 0 2.4880397078 1.5353290502 -1.6382138872 0 2.1738239245 0.6082069383 -1.547433516 0 0.7101667428 -0.6508896097 -0.5973559115 0 2.2464380375 1.7940950607 -2.536215121 0 0.7392151359 2.6094641216 0.2268585921 0 0.1436417557 3.2330239199 -0.2065934283 0 0.2136320575 -1.4225731297 2.6334574455 0 -0.5551445514 -1.9849866263 2.7890228004 0 2.1622489117 -2.7335461318 1.0398877045 0 2.0180222719 -2.2139438468 0.2269883042 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; 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/ CONF40 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 46 640.5028521360 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) -0.0195925512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429101 0.000000 1.426938 2.301701 0.000000 1.420066 2.310874 2.314039 0.000000 1.443261 2.378185 2.377771 2.324659 0.000000 2.033267 2.657558 2.601264 3.198917 0.982364 0.000000 2.723209 3.961015 3.351185 2.840385 1.762311 2.373966 0.000000 3.950962 3.930756 4.468893 5.169249 3.004466 2.155856 4.192802 0.000000 4.404581 5.331855 5.377339 4.169158 3.373816 3.956362 2.194651 5.145915 0.000000 3.602917 3.655693 4.912836 3.933724 2.724041 3.008733 3.381690 3.382028 3.097889 0.000000 3.734146 3.524190 5.125355 3.895775 3.203440 3.594023 3.994790 4.021090 3.695104 0.965491 0.000000 4.834538 4.558311 5.722442 5.805604 3.875710 3.357659 4.953386 1.797492 5.196296 2.774726 3.289665 0.000000 4.303302 4.093065 5.365407 5.104840 3.336136 3.051142 4.343865 2.177269 4.419939 1.800620 2.335436 0.983122 0.000000 2.663073 2.919156 3.942760 3.112217 1.743012 2.139840 2.609247 3.047157 2.941620 0.989352 1.556901 3.003959 2.151805 0.000000 5.091949 4.540972 5.977440 6.085374 4.362903 3.863318 5.639353 2.302934 5.949922 3.222005 3.487059 0.965265 1.545734 3.478111 0.000000 3.645544 3.839116 3.877500 4.940624 2.771294 1.797841 3.906355 0.983904 5.226643 3.918637 4.575044 2.773202 3.035003 3.363046 3.251326 0.000000 3.771103 3.730110 3.804322 5.161436 3.241996 2.300282 4.580550 1.548203 6.050089 4.526867 5.047976 3.229227 3.578988 3.944418 3.452449 0.965099 0.000000 3.627472 4.894071 4.168912 3.496691 2.744530 3.317415 0.985193 5.001230 1.869162 3.983446 4.607735 5.671798 5.044430 3.358600 6.419094 4.724963 5.453932 0.000000 3.663822 4.987662 4.125374 3.204394 3.139420 3.859183 1.543034 5.735480 2.380634 4.515310 4.990579 6.422929 5.742541 3.853361 7.105525 5.417475 6.057198 0.965156 0.000000 4.937356 5.664316 6.049236 4.701926 3.906152 4.443869 3.041036 5.337342 0.977808 2.856350 3.381741 5.049917 4.226308 3.021021 5.770194 5.588721 6.420938 2.838172 3.317234 0.000000 4.428616 4.968008 5.644523 4.344284 3.398655 3.890518 2.994798 4.636071 1.529486 1.895766 2.441390 4.213899 3.337272 2.198447 4.873586 4.990051 5.776742 3.110174 3.638355 0.975496 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:-1.6884,.2213,-.3273;-1.5732,1.2441,-1.3188;-2.727,.612,.5699;-2.0712,-.9855,-.9705;-.4391,-.001,.3603;-.1496,.7825,.8773;-.2508,-1.576,1.1283;1.3912,2.281,1.0451;1.4049,-2.8258,.4121;1.7784,-.2116,-1.2077;1.551,-.1621,-2.1447;2.7336,2.1668,-.1448;2.4563,1.3446,-.607;.9181,-.1557,-.7223;2.636,2.8675,-.8015;.6395,2.1884,1.6731;.0956,2.9734,1.5339;-.0828,-2.4774,1.4886;-.8372,-3.0018,1.1927;2.1736,-2.8517,-.1917;2.144,-1.978,-.6244; 0.7636941 0.6651750 0.4744666 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= 1.77D-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 -783.143083922308 -783.143083922 1 7.806318916055e+02 -3.154243135228e+03 9.499741506527e+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. PT1321S Wed Jun 28 09:47:27 2023 -24.62798 -24.62605 -24.62544 -19.12677 -19.12322 -19.12215 -19.11786 -19.10407 -19.10274 -6.83840 -1.17980 -1.13729 -1.13422 -1.02294 -1.01209 -1.00868 -1.00275 -0.98977 -0.98306 -0.55942 -0.53889 -0.53207 -0.52707 -0.52451 -0.51214 -0.51050 -0.48440 -0.47944 -0.42807 -0.41294 -0.40979 -0.40237 -0.40054 -0.39658 -0.39456 -0.38352 -0.37264 -0.37026 -0.35450 -0.34589 -0.32498 -0.32260 -0.31953 -0.31622 -0.30685 -0.30628 -0.00234 0.02355 0.02794 0.03310 0.07191 0.07910 0.08769 0.09383 0.10692 0.12760 0.13636 0.14028 0.14097 0.14860 0.15822 0.16185 0.16799 0.18264 0.18674 0.18816 0.19715 0.20553 0.21515 0.21978 0.22714 0.23492 0.24342 0.24959 0.25395 0.26218 0.26461 0.27054 0.27473 0.27805 0.28238 0.28531 0.29051 0.29656 0.30958 0.31252 0.31517 0.32096 0.34127 0.35303 0.35630 0.35927 0.37177 0.37686 0.40527 0.43755 0.44364 0.46284 0.48860 0.49777 0.50938 0.51599 0.51858 0.52994 0.53706 0.54734 0.58026 0.58979 0.60047 0.61234 0.62988 0.64497 0.67856 0.67910 0.73719 0.77181 0.93429 0.96161 0.96978 0.98044 0.98398 1.00021 1.00264 1.00513 1.02286 1.03315 1.05615 1.06120 1.07851 1.08975 1.09594 1.10533 1.13547 1.14328 1.17866 1.19828 1.21292 1.23263 1.29018 1.29171 1.30988 1.31214 1.33879 1.33959 1.34579 1.35402 1.36012 1.36290 1.37006 1.37839 1.39227 1.40149 1.40840 1.41928 1.43545 1.43932 1.45353 1.46665 1.47225 1.49706 1.51595 1.52978 1.54247 1.55732 1.57431 1.59237 1.62784 1.63696 1.65033 1.68002 1.68579 1.71272 1.74954 1.75976 1.81187 1.85991 1.97722 2.00870 2.03101 2.03688 2.04304 2.05549 2.09164 2.16306 2.24316 2.28459 2.29632 2.30520 2.34030 2.37277 2.43567 2.46847 2.52243 2.56686 2.59722 2.59974 2.61903 2.64507 2.72600 2.74660 2.75666 2.75946 2.80151 2.86707 3.06858 3.08275 3.09088 3.10210 3.10607 3.12978 3.13376 3.14014 3.14271 3.15750 3.16823 3.21131 3.23552 3.30653 3.31900 3.32944 3.34480 3.37360 3.54414 3.68884 3.69221 3.72417 3.73115 3.75116 3.79557 3.81603 3.82144 3.82238 3.84916 3.85034 3.89423 3.89728 3.90539 3.91172 3.92273 3.93963 3.94367 3.97792 3.99401 4.11197 4.22715 4.24958 4.38485 4.64720 4.66280 4.95357 5.00551 5.02115 5.02655 5.11862 5.16313 5.32323 5.37104 5.38551 5.40085 5.42793 5.44052 5.64258 5.65126 5.67284 5.67595 5.71299 5.74494 6.30170 6.31027 6.34812 6.38941 6.40669 6.41549 6.46393 6.56827 6.58814 14.56480 49.88851 49.89439 49.90428 49.91487 49.94381 49.99626 66.83729 66.84435 66.85335 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 0.945437 -0.484972 -0.481567 -0.467155 -0.910485 0.453051 0.404522 0.424413 0.392152 -0.756043 0.322141 -0.719692 0.408199 0.425404 0.308956 -0.746859 0.315149 -0.736895 0.311237 -0.781439 0.374446 -1.00000 2.0059 6.2972 -3.2534 7.3664 -101.3356 -73.2048 -71.2528 18.6227 -12.1116 -2.4936 -19.4045 8.7263 10.6783 18.6227 -12.1116 -2.4936 -19.2385 99.9899 -40.4009 -48.9706 21.4049 -9.5668 11.5123 7.8320 -2.7502 -13.9487 -1607.4259 -1132.7406 -467.0918 80.4311 -25.9486 239.2501 -24.6391 -51.6872 5.8388 -533.1608 -289.6654 -302.9260 -48.7854 -54.8456 9.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF40 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1430839 RMSD=1.117e-09 Dipole=0.4411408,1.4010664,-2.4983523 Quadrupole=-18.0056742,4.4571261,13.5485481,8.0411528,-10.1832158,-0.819991 PG=C01 [X(B1F3H11O6)] 0 -1.8041577877 0.009331706 -0.0192247334 0 -1.9089012915 0.3567408962 -1.4014933425 0 -2.6898638778 0.8632796652 0.7035827469 0 -2.2353818899 -1.3343724474 0.139184102 0 -0.446227599 0.1152036606 0.45807908 0 -0.1087637802 1.0373948311 0.4312174226 0 -0.0555331852 -0.8345356653 1.8902429896 0 1.3665560267 2.322196816 -0.4745597044 0 1.5085485735 -2.3570501106 1.6620091118 0 1.4757563325 -0.9957631774 -1.1205688981 0 1.0885170715 -1.4310844054 -1.8904481572 0 2.4880397078 1.5353290502 -1.6382138872 0 2.1738239245 0.6082069383 -1.547433516 0 0.7101667428 -0.6508896097 -0.5973559115 0 2.2464380375 1.7940950607 -2.536215121 0 0.7392151359 2.6094641216 0.2268585921 0 0.1436417557 3.2330239199 -0.2065934283 0 0.2136320575 -1.4225731297 2.6334574455 0 -0.5551445514 -1.9849866263 2.7890228004 0 2.1622489117 -2.7335461318 1.0398877045 0 2.0180222719 -2.2139438468 0.2269883042 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:-1.8042,.0093,-.0192;-1.9089,.3567,-1.4015;-2.6899,.8633,.7036;-2.2354,-1.3344,.1392;-.4462,.1152,.4581;-.1088,1.0374,.4312;-.0555,-.8345,1.8902;1.3666,2.3222,-.4746;1.5085,-2.3571,1.662;1.4758,-.9958,-1.1206;1.0885,-1.4311,-1.8904;2.488,1.5353,-1.6382;2.1738,.6082,-1.5474;.7102,-.6509,-.5974;2.2464,1.7941,-2.5362;.7392,2.6095,.2269;.1436,3.233,-.2066;.2136,-1.4226,2.6335;-.5551,-1.985,2.789;2.1622,-2.7335,1.0399;2.018,-2.2139,.227; 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/ CONF40 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 46 640.5028521360 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) -0.0195925512 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429101 0.000000 1.426938 2.301701 0.000000 1.420066 2.310874 2.314039 0.000000 1.443261 2.378185 2.377771 2.324659 0.000000 2.033267 2.657558 2.601264 3.198917 0.982364 0.000000 2.723209 3.961015 3.351185 2.840385 1.762311 2.373966 0.000000 3.950962 3.930756 4.468893 5.169249 3.004466 2.155856 4.192802 0.000000 4.404581 5.331855 5.377339 4.169158 3.373816 3.956362 2.194651 5.145915 0.000000 3.602917 3.655693 4.912836 3.933724 2.724041 3.008733 3.381690 3.382028 3.097889 0.000000 3.734146 3.524190 5.125355 3.895775 3.203440 3.594023 3.994790 4.021090 3.695104 0.965491 0.000000 4.834538 4.558311 5.722442 5.805604 3.875710 3.357659 4.953386 1.797492 5.196296 2.774726 3.289665 0.000000 4.303302 4.093065 5.365407 5.104840 3.336136 3.051142 4.343865 2.177269 4.419939 1.800620 2.335436 0.983122 0.000000 2.663073 2.919156 3.942760 3.112217 1.743012 2.139840 2.609247 3.047157 2.941620 0.989352 1.556901 3.003959 2.151805 0.000000 5.091949 4.540972 5.977440 6.085374 4.362903 3.863318 5.639353 2.302934 5.949922 3.222005 3.487059 0.965265 1.545734 3.478111 0.000000 3.645544 3.839116 3.877500 4.940624 2.771294 1.797841 3.906355 0.983904 5.226643 3.918637 4.575044 2.773202 3.035003 3.363046 3.251326 0.000000 3.771103 3.730110 3.804322 5.161436 3.241996 2.300282 4.580550 1.548203 6.050089 4.526867 5.047976 3.229227 3.578988 3.944418 3.452449 0.965099 0.000000 3.627472 4.894071 4.168912 3.496691 2.744530 3.317415 0.985193 5.001230 1.869162 3.983446 4.607735 5.671798 5.044430 3.358600 6.419094 4.724963 5.453932 0.000000 3.663822 4.987662 4.125374 3.204394 3.139420 3.859183 1.543034 5.735480 2.380634 4.515310 4.990579 6.422929 5.742541 3.853361 7.105525 5.417475 6.057198 0.965156 0.000000 4.937356 5.664316 6.049236 4.701926 3.906152 4.443869 3.041036 5.337342 0.977808 2.856350 3.381741 5.049917 4.226308 3.021021 5.770194 5.588721 6.420938 2.838172 3.317234 0.000000 4.428616 4.968008 5.644523 4.344284 3.398655 3.890518 2.994798 4.636071 1.529486 1.895766 2.441390 4.213899 3.337272 2.198447 4.873586 4.990051 5.776742 3.110174 3.638355 0.975496 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:-1.6884,.2213,-.3273;-1.5732,1.2441,-1.3188;-2.727,.612,.5699;-2.0712,-.9855,-.9705;-.4391,-.001,.3603;-.1496,.7825,.8773;-.2508,-1.576,1.1283;1.3912,2.281,1.0451;1.4049,-2.8258,.4121;1.7784,-.2116,-1.2077;1.551,-.1621,-2.1447;2.7336,2.1668,-.1448;2.4563,1.3446,-.607;.9181,-.1557,-.7223;2.636,2.8675,-.8015;.6395,2.1884,1.6731;.0956,2.9734,1.5339;-.0828,-2.4774,1.4886;-.8372,-3.0018,1.1927;2.1736,-2.8517,-.1917;2.144,-1.978,-.6244; 0.7636941 0.6651750 0.4744666 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= 3.67D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147288905051 -783.163485367536 -0.016196462485 -783.179968341198 -0.016482973662 -783.180103488263 -0.000135147065 -783.180112675506 -0.000009187243 -783.180113610810 -0.000000935304 -783.180113644642 -0.000000033832 -783.180113657188 -0.000000012546 -783.180113657213 -0.000000000025 -783.180113657 9 7.805183164427e+02 -3.154491677779e+03 9.502992386313e+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. PT1924.100S Wed Jun 28 09:51:33 2023 -24.62616 -24.62427 -24.62365 -19.12647 -19.12302 -19.12182 -19.11770 -19.10287 -19.10198 -6.82821 -1.17606 -1.13431 -1.13130 -1.02173 -1.01092 -1.00739 -1.00151 -0.98834 -0.98108 -0.55622 -0.53754 -0.53069 -0.52573 -0.52328 -0.51012 -0.50848 -0.48145 -0.47643 -0.42710 -0.41269 -0.40983 -0.40106 -0.39982 -0.39634 -0.39433 -0.38366 -0.37187 -0.36944 -0.35372 -0.34488 -0.32502 -0.32265 -0.31963 -0.31639 -0.30722 -0.30582 -0.00291 0.02321 0.02757 0.03254 0.06978 0.07596 0.08459 0.09031 0.10460 0.12477 0.13364 0.13762 0.13882 0.14417 0.15546 0.15777 0.16577 0.18054 0.18426 0.18597 0.19163 0.20231 0.20708 0.21435 0.22276 0.23032 0.23876 0.24464 0.24838 0.25336 0.25531 0.26007 0.26418 0.26948 0.27499 0.28078 0.28185 0.28520 0.29113 0.30090 0.30459 0.30963 0.31441 0.34061 0.34421 0.35483 0.35914 0.37306 0.38624 0.41519 0.42686 0.43197 0.44830 0.45630 0.46732 0.47292 0.48159 0.48892 0.50989 0.51553 0.52072 0.52267 0.54710 0.55337 0.57018 0.58025 0.59388 0.60058 0.60932 0.61837 0.62844 0.63292 0.64782 0.66990 0.68157 0.68859 0.70526 0.71649 0.71879 0.73185 0.74585 0.75951 0.77489 0.79388 0.80734 0.81767 0.82493 0.82813 0.84771 0.85412 0.86427 0.88540 0.90412 0.91097 0.91634 0.93680 0.94615 0.95242 0.96597 0.97137 0.97705 0.99066 1.00492 1.00939 1.02166 1.02626 1.02789 1.03447 1.05160 1.05875 1.07112 1.08730 1.09065 1.10205 1.10827 1.11570 1.12105 1.14352 1.14641 1.15745 1.16494 1.17663 1.19138 1.20905 1.21984 1.22842 1.23665 1.25186 1.25799 1.26512 1.28419 1.28962 1.29993 1.31282 1.31913 1.33013 1.34010 1.34792 1.35586 1.35890 1.37122 1.37873 1.38677 1.40162 1.40304 1.41015 1.42690 1.43769 1.44776 1.45029 1.46154 1.47530 1.50163 1.51822 1.53075 1.54434 1.54726 1.56844 1.57709 1.59306 1.60151 1.62276 1.62643 1.64524 1.64914 1.65425 1.68725 1.69202 1.70471 1.77448 1.78302 1.79115 1.81500 1.84735 1.86513 1.88748 1.91048 1.91649 1.95705 1.96853 2.01537 2.05520 2.13006 2.13487 2.17220 2.19995 2.22275 2.22860 2.23902 2.25756 2.29492 2.31423 2.37263 2.39266 2.53678 2.54638 2.60684 2.67795 2.70870 2.71876 2.73074 2.74966 2.75278 2.76200 2.78348 2.81596 2.82610 2.85572 2.86275 2.87520 2.89374 3.08425 3.11456 3.12232 3.14425 3.15715 3.18014 3.21006 3.22213 3.22601 3.26289 3.27358 3.29862 3.31453 3.31528 3.33809 3.35469 3.37238 3.39555 3.42622 3.44166 3.45273 3.46876 3.47902 3.49130 3.51183 3.52646 3.55657 3.57052 3.59264 3.64174 3.67838 3.71555 3.79513 3.82583 3.83766 3.86332 3.88294 3.97218 3.99364 4.02521 4.02976 4.05551 4.06989 4.12421 4.14594 4.14944 4.15943 4.20966 4.24228 4.25549 4.33961 4.35174 4.35613 4.36457 4.38791 4.42425 4.63667 4.64625 4.64737 4.65144 4.65278 4.65452 4.66065 4.68178 4.68950 4.70589 4.72860 4.74871 4.76420 4.77893 4.79667 4.83132 4.85146 4.85869 4.87734 4.89531 4.90107 4.91572 4.92921 4.94681 4.96900 5.00323 5.00838 5.01371 5.02505 5.03424 5.04092 5.06150 5.07511 5.09824 5.13669 5.15644 5.17136 5.20199 5.22658 5.24496 5.25450 5.28218 5.29612 5.30440 5.31930 5.32716 5.33730 5.34551 5.36542 5.37885 5.39048 5.40035 5.40988 5.42419 5.43379 5.44366 5.46581 5.48950 5.53289 5.58567 5.58655 5.59415 5.60205 5.60439 5.61292 5.64302 5.66976 5.70216 5.70271 5.74530 5.75592 5.78804 5.81143 5.84149 5.87753 5.90068 5.93790 5.94388 5.98256 6.11393 6.35919 6.36885 6.43791 6.49711 6.52809 6.54746 6.66236 6.66439 6.66729 6.66966 6.67284 6.70931 6.73331 6.74662 6.75205 6.88017 6.88872 6.90271 6.94569 6.95759 6.96972 6.98490 6.99672 7.01004 7.01508 7.02742 7.05850 7.07101 7.09948 7.12905 7.14032 7.16558 7.22895 7.33213 7.34574 7.37594 7.40769 7.43257 7.66593 8.04827 8.05991 14.34186 14.35367 14.36559 14.37063 14.37734 14.39094 14.39662 14.39994 14.40562 14.42504 14.44350 14.46076 14.46412 14.48257 14.49368 14.52420 14.53853 14.63018 14.64931 14.67524 14.67899 14.68923 14.69721 14.73317 14.99143 15.06452 15.06727 15.07359 15.08202 15.10402 15.98921 19.34002 19.34896 19.35003 19.37020 19.37534 19.38224 19.40115 19.41238 19.45606 19.47082 19.47187 19.49939 19.57184 19.62958 19.63001 50.00949 50.02995 50.03227 50.05180 50.07119 50.21736 66.99772 67.06976 67.07474 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 1.275853 -0.518932 -0.492438 -0.535317 -1.259277 0.520617 0.554746 0.486349 0.433875 -0.902588 0.290454 -0.771172 0.485213 0.638092 0.283893 -0.782352 0.283611 -0.843825 0.291583 -0.855077 0.416691 -1.00000 2.2660 6.0642 -3.0056 7.1374 -99.9861 -72.5379 -70.5429 17.9489 -11.7611 -2.3764 -18.9638 8.4844 10.4794 17.9489 -11.7611 -2.3764 -15.7651 95.3804 -38.5127 -46.2352 20.3182 -9.1262 11.7765 7.4567 -2.0598 -13.3167 -1589.1377 -1121.8745 -461.7278 77.3040 -24.2445 228.3087 -25.7080 -49.9326 5.7804 -522.9960 -288.7946 -299.7594 -45.9417 -53.7084 8.9760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF40 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1801137 RMSD=9.705e-09 Dipole=0.56284,1.3686659,-2.3864722 Quadrupole=-17.560471,4.3944625,13.1660085,7.7398447,-9.815029,-0.7382301 PG=C01 [X(B1F3H11O6)] 0 -1.8041577877 0.009331706 -0.0192247334 0 -1.9089012915 0.3567408962 -1.4014933425 0 -2.6898638778 0.8632796652 0.7035827469 0 -2.2353818899 -1.3343724474 0.139184102 0 -0.446227599 0.1152036606 0.45807908 0 -0.1087637802 1.0373948311 0.4312174226 0 -0.0555331852 -0.8345356653 1.8902429896 0 1.3665560267 2.322196816 -0.4745597044 0 1.5085485735 -2.3570501106 1.6620091118 0 1.4757563325 -0.9957631774 -1.1205688981 0 1.0885170715 -1.4310844054 -1.8904481572 0 2.4880397078 1.5353290502 -1.6382138872 0 2.1738239245 0.6082069383 -1.547433516 0 0.7101667428 -0.6508896097 -0.5973559115 0 2.2464380375 1.7940950607 -2.536215121 0 0.7392151359 2.6094641216 0.2268585921 0 0.1436417557 3.2330239199 -0.2065934283 0 0.2136320575 -1.4225731297 2.6334574455 0 -0.5551445514 -1.9849866263 2.7890228004 0 2.1622489117 -2.7335461318 1.0398877045 0 2.0180222719 -2.2139438468 0.2269883042