Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF39 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.1761,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3735;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141288/Gau-866.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141288/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF39 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3811 1.4176 1.3749 1.5075 1.6741 1.1283 0.9644 0.9877 1.2639 0.9608 0.9639 0.9648 0.9626 1.0 1.037 1.0357 1.4669 1.5948 1.4692 0.9614 0.9603 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5767 111.6053 108.9404 109.6989 105.7483 110.1035 113.5095 122.3427 115.0612 113.1359 160.3891 112.9212 115.716 108.1692 107.0517 106.9598 110.1675 112.4618 107.9056 121.6651 119.4498 106.7038 122.51 111.6384 107.6312 119.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 3 1 9 1 3 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 181.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4047 180.7796 174.2276 179.6796 178.0875 182.1808 177.9413 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 65.2174 -58.2978 -177.0018 116.3765 -27.67 -2.4948 -146.5412 -120.9298 95.0237 -4.3302 -22.1423 103.7223 122.8737 -111.2617 65.2192 -52.851 134.4414 -5.1082 -98.0367 122.4137 -37.8544 -167.6578 76.3268 -53.4765 26.0817 -100.6376 -88.0095 145.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 659.1533358851 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 52 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00059 0.00114 0.00179 0.00226 0.00241 0.00279 0.00416 0.00615 0.00922 0.01202 0.01285 0.01449 0.01682 0.02081 0.02584 0.03126 0.03226 0.03571 0.04241 0.04436 0.04662 0.04984 0.05253 0.05894 0.06711 0.08076 0.10235 0.11044 0.11287 0.12342 0.12628 0.13252 0.13895 0.14433 0.14910 0.15127 0.15604 0.16049 0.16308 0.16761 0.17414 0.21627 0.24904 0.28403 0.29644 0.38037 0.39544 0.41803 0.44920 0.46880 0.48109 0.48482 0.50103 0.54533 0.54629 0.54941 0.55156 0.55180 0.55280 0.55385 0.58058 0.82994 -9.08119570e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63241 2.68042 2.61626 2.86286 3.33470 2.03782 1.82483 1.85934 2.56672 1.82065 1.83147 1.83207 1.81963 1.87095 1.95375 1.95143 2.80761 3.14456 2.81223 1.81962 1.82001 1.82024 1.92953 1.96426 1.86811 1.91263 1.88259 1.90436 2.00746 2.08079 1.98972 1.96039 2.64087 2.08357 2.13219 1.90706 1.85602 1.86285 1.90779 1.96710 1.91276 2.25110 2.17425 1.86826 2.23980 1.96755 1.90750 2.22794 3.16505 2.95186 3.18462 2.97334 3.17304 3.09250 3.12069 3.08849 1.10471 -1.07018 -3.14139 2.58720 0.20470 0.51054 -1.87196 -1.56595 2.33473 0.02423 -0.41033 2.10834 1.97845 -1.78607 1.03441 -1.00088 2.01721 -1.06903 -1.68165 1.51529 -0.76739 3.01164 1.18682 -1.31735 0.47900 -1.97535 -1.47028 2.35856 -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 0.00001 -0.00000 -0.00001 -0.00014 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00006 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00006 0.00006 0.00007 0.00019 0.00017 0.00020 0.00018 0.00020 0.00018 -0.00005 -0.00029 -0.00021 -0.00023 -0.00016 -0.00001 0.00004 -0.00020 -0.00014 -0.00011 -0.00005 0.00005 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00006 0.00003 0.00005 0.00003 0.00005 0.00002 -0.00006 -0.00001 0.00006 0.00003 0.00010 0.00004 0.00005 0.00008 -0.00005 0.00015 0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00006 0.00004 0.00002 -0.00002 0.00003 0.00008 0.00002 -0.00001 0.00000 -0.00006 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00000 0.00009 0.00008 0.00009 0.00025 0.00020 0.00025 0.00020 0.00025 0.00020 -0.00011 -0.00030 -0.00015 -0.00021 -0.00006 0.00003 0.00008 -0.00012 -0.00019 0.00004 -0.00003 0.00005 0.00007 -0.00002 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 2.63240 2.68041 2.61626 2.86287 3.33458 2.03779 1.82483 1.85934 2.56676 1.82065 1.83147 1.83208 1.81963 1.87095 1.95374 1.95144 2.80762 3.14453 2.81223 1.81963 1.82001 1.82025 1.92953 1.96426 1.86811 1.91263 1.88260 1.90434 2.00752 2.08083 1.98975 1.96038 2.64090 2.08364 2.13221 1.90705 1.85602 1.86280 1.90777 1.96710 1.91275 2.25112 2.17427 1.86823 2.23981 1.96757 1.90749 2.22791 3.16508 2.95186 3.18460 2.97333 3.17300 3.09254 3.12068 3.08849 1.10480 -1.07009 -3.14130 2.58745 0.20490 0.51080 -1.87175 -1.56570 2.33493 0.02412 -0.41063 2.10819 1.97824 -1.78613 1.03444 -1.00080 2.01709 -1.06922 -1.68161 1.51526 -0.76733 3.01170 1.18680 -1.31735 0.47895 -1.97537 -1.47029 2.35857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000761 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.760268e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.393 1.4184 1.3845 1.515 1.7646 1.0784 0.9657 0.9839 1.3582 0.9634 0.9692 0.9695 0.9629 0.9901 1.0339 1.0327 1.4857 1.664 1.4882 0.9629 0.9631 0.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5541 112.5438 107.035 109.5855 107.8643 109.1117 115.0189 119.2204 114.0027 112.3223 151.3106 119.3795 122.1656 109.2665 106.3421 106.7335 109.3084 112.7067 109.5933 128.9787 124.5751 107.0433 128.3312 112.7325 109.2915 127.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 3 1 9 1 3 1 9 -1 -1 -1 -1 -2 -2 -2 181.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1289 182.4651 170.3598 181.8019 177.1871 178.8024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 63.295 -61.3166 -179.9886 148.2355 11.7283 29.252 -107.2552 -89.7224 133.7704 1.3883 -23.5102 120.7989 113.3567 -102.3343 59.2672 -57.3461 115.5777 -61.2512 -96.3515 86.8196 -43.968 172.5541 67.9995 -75.4784 27.4445 -113.179 -84.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196744303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0284,-.7508,.1799;-1.0969,-1.5378,-.2026;-.0007,.451,-.5714;-.0707,-.4573,1.5224;1.2535,-1.471,-.1529;-1.3138,1.4488,-.2836;1.9955,-1.0679,-.9013;5.8429,.2246,-1.102;-1.2019,1.1819,2.8148;-3.299,-.9261,-.4181;2.8515,-.6443,-1.7292;2.4825,-.0232,-2.3652;-2.176,1.7721,.0735;-2.0613,1.8739,1.0991;3.6726,-.2337,-1.3326;-2.8821,1.044,-.1362;-1.7552,1.9191,2.5329;-2.444,2.0408,3.1925;4.9824,.4624,-.7467;5.106,.6221,.1921;-3.7825,-.0923,-.3736;-4.3956,-.0712,-1.1144;1.191,-2.4333,-.1618; 0.000000 1.381110 0.000000 1.417588 2.300703 0.000000 1.374893 2.279511 2.283383 0.000000 1.507499 2.351935 2.332838 2.363830 0.000000 2.589502 2.995568 1.674105 2.905217 3.890139 0.000000 2.316396 3.205067 2.530007 3.242934 1.128343 4.203225 0.000000 6.088181 7.216359 5.871959 6.505607 4.983744 7.306593 4.063583 0.000000 3.472110 4.063562 3.666509 2.374226 4.676971 3.111927 5.393965 8.117056 0.000000 3.329443 2.295597 3.577506 3.795629 4.592672 3.098184 5.318434 9.239326 4.392324 0.000000 3.456805 4.326553 3.267318 4.375747 2.391971 4.880642 1.263909 3.177504 6.357133 6.295005 0.000000 3.648514 4.447898 3.099859 4.671330 2.915658 4.572938 1.863275 3.598492 6.469937 6.167048 0.962618 0.000000 3.314988 3.492356 2.625529 3.391458 4.725545 0.987705 5.139869 8.251024 2.968460 2.963588 5.862198 5.556330 0.000000 3.444905 3.776853 3.010217 3.094593 4.872790 1.628340 5.395769 8.369067 2.039894 3.416649 6.202970 6.020556 1.036951 0.000000 4.031383 5.072079 3.813310 4.713109 2.962148 5.366134 1.922073 2.230091 6.554827 7.065311 1.000017 1.589657 6.340909 6.575197 0.000000 3.386013 3.139614 2.973770 3.592880 4.840308 1.626317 5.369982 8.816367 3.398597 2.033355 6.185625 5.906438 1.035652 1.699514 6.784350 0.000000 3.955707 4.457248 3.856209 3.083212 5.268661 2.889488 5.897834 8.591525 0.963891 4.380283 6.779277 6.761857 2.499465 1.466859 7.002703 3.026569 0.000000 4.764937 5.113514 4.760664 3.829162 6.098853 3.702878 6.792130 9.508587 1.556662 4.750740 7.712026 7.708370 3.141941 2.134616 7.941202 3.502268 0.961401 0.000000 5.238186 6.423056 4.986227 5.615082 4.242072 6.389857 3.359643 0.960770 7.172754 8.403437 2.594387 3.017456 7.323390 7.417155 1.594838 7.909572 7.633723 8.553408 0.000000 5.314799 6.580105 5.166306 5.452852 4.397916 6.490310 3.704964 1.541296 6.854352 8.568158 3.221480 3.720109 7.373266 7.332171 2.260942 8.005955 7.364642 8.247303 0.960287 0.000000 3.851374 3.054623 3.825718 4.183870 5.225936 2.911579 5.883502 9.658044 4.295152 0.964777 6.793531 6.574308 2.501342 2.999529 7.517815 1.469152 4.074742 4.365601 8.790356 8.935072 0.000000 4.605372 3.723362 4.458984 5.079952 5.898824 3.535193 6.471885 10.242715 5.216116 1.555026 7.295675 6.991075 3.120139 3.759196 8.072756 2.119245 4.922990 5.178627 9.400373 9.616024 0.961856 0.000000 2.105777 2.457268 3.147548 2.886709 0.964410 4.621627 1.748819 5.439495 5.258906 4.743150 2.900725 3.511666 5.392398 5.542555 3.516683 5.355595 5.906402 6.669535 4.806449 4.978768 5.500928 6.139764 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0192,-.4957,.6053;-.7988,-1.5995,.7466;.0548,-.0718,-.747;-.3906,.544,1.4062;1.4337,-.8878,.9486;-1.4189,.4881,-1.3104;2.2693,-.8576,.1909;5.8212,1.0018,-.4717;-2.0271,2.2495,1.1819;-2.9468,-1.8753,-.0148;3.2305,-.8312,-.6294;2.9416,-.8693,-1.5468;-2.3795,.7164,-1.3354;-2.5338,1.4601,-.6295;3.8621,-.0619,-.533;-2.9003,-.1392,-1.0724;-2.5957,2.4676,.4348;-3.4344,2.7824,.7837;4.8752,1.1665,-.4413;4.7421,1.9012,.1625;-3.5419,-1.3645,-.5767;-3.9527,-1.9746,-1.1966;1.5151,-1.6178,1.5735; 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0.000000 1.393012 0.000000 1.418419 2.310805 0.000000 1.384465 2.309982 2.290241 0.000000 1.514961 2.339246 2.371792 2.363319 0.000000 2.691287 3.070227 1.764648 3.027674 4.020152 0.000000 2.247891 3.284987 2.573778 2.967911 1.078366 4.317729 0.000000 6.379261 7.478281 6.549097 6.568117 5.146617 8.151739 4.255460 0.000000 3.106798 3.730380 3.396198 1.979059 4.305462 3.071626 4.765144 8.006849 0.000000 3.068538 1.973380 3.402599 3.606168 4.281427 3.081141 5.146930 9.381327 4.138127 0.000000 3.455863 4.566013 3.367837 4.048685 2.436198 5.035418 1.358248 3.285937 5.627969 6.339833 0.000000 3.732762 4.880005 3.261938 4.346346 3.033062 4.775168 2.013772 3.735375 5.708368 6.481759 0.962905 0.000000 3.328516 3.475116 2.669889 3.418903 4.771861 0.983918 5.176639 9.022639 2.961281 2.971338 5.959905 5.728685 0.000000 3.365623 3.682112 2.968386 3.028628 4.823558 1.615380 5.243884 8.914582 2.063573 3.371672 6.044897 5.880226 1.033878 0.000000 4.174212 5.331053 4.210915 4.535767 3.080320 5.833539 2.063218 2.348787 6.048368 7.160158 0.990064 1.592653 6.726629 6.703002 0.000000 3.336310 3.057479 2.965846 3.569857 4.803659 1.618503 5.382266 9.442230 3.333006 2.066302 6.323420 6.199635 1.032654 1.685619 7.132742 0.000000 3.679918 4.211121 3.656628 2.773856 4.995818 2.851308 5.404671 8.689168 0.969172 4.250645 6.192397 6.140864 2.507914 1.485724 6.667972 3.014570 0.000000 4.555683 4.996418 4.615637 3.540820 5.846361 3.735221 6.281245 9.416093 1.578725 4.867702 7.067904 7.035682 3.246360 2.221342 7.485472 3.667836 0.962904 0.000000 5.596141 6.765748 5.759044 5.697753 4.468204 7.314632 3.574639 0.963445 7.070656 8.639178 2.653417 3.112787 8.161310 8.009474 1.664028 8.610202 7.745050 8.463488 0.000000 5.938672 7.158820 6.158493 5.815719 4.931612 7.612256 4.125422 1.549103 7.010125 9.003938 3.347545 3.765075 8.398613 8.132300 2.384216 8.892100 7.698368 8.336758 0.963105 0.000000 3.646044 2.784508 3.712617 4.023494 4.994571 2.896770 5.779437 9.994785 4.118540 0.969491 6.895936 6.930093 2.511345 2.973963 7.724934 1.488166 4.009612 4.548862 9.214649 9.544785 0.000000 4.502222 3.518303 4.513089 4.967607 5.772380 3.655378 6.560941 10.805022 5.050954 1.576315 7.666193 7.681837 3.232606 3.791241 8.528821 2.212174 4.882824 5.357034 10.052587 10.422422 0.963232 0.000000 2.101852 2.369502 2.965879 3.108160 0.965656 4.563306 1.698939 5.480380 5.059567 4.286574 2.926614 3.572105 5.289847 5.450803 3.578907 5.162143 5.737310 6.577311 4.931798 5.486690 5.107346 5.778905 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.087,-.5364,.3666;-.9881,-1.5369,.7235;-.2152,-.2185,-1.0098;-.2413,.6119,1.1244;1.3046,-1.093,.5874;-1.7792,.4509,-1.4786;2.1098,-.766,-.0511;6.2288,.2993,.0382;-1.4945,2.1427,1.0692;-2.9327,-1.6829,.4213;3.144,-.4004,-.852;2.9613,-.0633,-1.7353;-2.6885,.7557,-1.2588;-2.5808,1.5201,-.5711;3.9563,.0398,-.496;-3.169,-.0412,-.811;-2.1667,2.4979,.4681;-2.7002,3.1524,.9308;5.3606,.714,.0891;5.4718,1.5442,.5645;-3.6535,-1.1955,-.0064;-4.3658,-1.8065,-.2235;1.3261,-2.0453,.7463; 1.4089380 0.3777861 0.3424922 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 6.72380190e-01 2.42119388e-01 -2.80799852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004467061 -0.003465379 0.000181706 -0.008153287 -0.002806619 -0.002613006 0.001385109 0.005084611 -0.004472999 -0.001728489 0.003960302 0.007667023 0.001447589 -0.001928220 0.000256435 0.000285686 0.000625521 -0.000446178 -0.002334650 -0.000380355 0.001760187 0.003593844 -0.000345739 -0.001539644 0.003037607 -0.003622184 0.000754155 0.002830955 -0.004033466 0.000297013 0.001938619 0.000704733 -0.001026555 -0.000620005 0.001270889 -0.002058545 0.000336699 -0.000051679 0.000025616 -0.000545607 -0.000109840 -0.002128244 -0.000876840 -0.000246968 -0.000739517 0.001364215 0.001655026 0.000657158 -0.000042699 0.000643883 -0.001165697 -0.001621264 0.001284914 0.002725011 -0.001675626 -0.000554852 -0.001057904 0.000578922 0.001466529 0.003656526 0.000291749 0.001136301 0.000454939 -0.002895075 -0.000341477 -0.001596609 -0.001064514 0.000054067 0.000409130 0.008153287 0.002367551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901980268522 -783.901980418259 -0.000000149737 -783.901980417747 0.000000000512 -783.901980420548 -0.000000002801 -783.901980420597 -0.000000000049 -783.901980421 5 7.815343685224e+02 -3.167444297872e+03 9.416449770202e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13954.700S Wed Jun 28 10:14:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.065077 -0.411939 -0.485439 -0.380393 -0.778891 0.358114 0.597771 0.318251 0.323037 0.332620 -0.659375 0.306072 -0.607070 0.524931 0.495726 0.496456 -0.580913 0.319714 -0.605304 0.308879 -0.586199 0.324068 0.324807 1.00000 -24.79598 -24.79154 -24.78553 -19.34094 -19.32460 -19.29497 -19.29326 -19.28905 -19.27984 -7.01541 -1.35165 -1.30862 -1.30416 -1.24696 -1.22155 -1.18402 -1.17969 -1.17929 -1.16411 -0.75120 -0.74877 -0.74472 -0.73533 -0.70867 -0.70729 -0.70635 -0.68981 -0.67931 -0.65413 -0.64588 -0.60323 -0.59165 -0.56908 -0.56449 -0.55679 -0.55355 -0.54459 -0.54005 -0.53378 -0.52729 -0.51490 -0.50846 -0.48977 -0.48825 -0.48709 -0.47153 -0.13577 -0.12018 -0.10515 -0.09505 -0.08421 -0.05974 -0.04822 -0.03689 -0.02408 -0.01759 -0.00560 -0.00083 0.00541 0.00994 0.01086 0.01565 0.02697 0.03671 0.03947 0.05137 0.05364 0.05904 0.05990 0.06944 0.07289 0.07492 0.08608 0.08828 0.09775 0.10064 0.10754 0.11784 0.12354 0.12596 0.13469 0.14240 0.14838 0.15701 0.16212 0.16375 0.18007 0.18651 0.19278 0.20419 0.20755 0.22635 0.23301 0.23609 0.24576 0.25603 0.27833 0.30349 0.32062 0.33663 0.35309 0.35554 0.36511 0.37034 0.37581 0.37992 0.39020 0.39723 0.40917 0.41632 0.42589 0.43622 0.44301 0.44891 0.47053 0.47673 0.48579 0.50362 0.52888 0.62831 0.76290 0.76582 0.78226 0.80143 0.81645 0.81852 0.83108 0.83715 0.84534 0.86139 0.86457 0.87288 0.88353 0.89017 0.90228 0.90859 0.91426 0.93579 0.95531 1.00860 1.05647 1.08321 1.11372 1.12121 1.13172 1.13645 1.14387 1.16119 1.17886 1.18543 1.20280 1.21694 1.23770 1.25040 1.26390 1.26664 1.28014 1.28171 1.28742 1.29887 1.30555 1.32363 1.32664 1.34787 1.35657 1.36734 1.38142 1.39804 1.40357 1.42788 1.44659 1.47459 1.47676 1.49293 1.54630 1.56104 1.58466 1.60992 1.65419 1.70910 1.71950 1.74250 1.79931 1.80834 1.84241 1.85347 1.86511 1.87422 1.89951 1.92351 1.93480 1.96265 2.00977 2.02946 2.08908 2.09657 2.10323 2.11281 2.15544 2.17109 2.19495 2.21159 2.24540 2.26564 2.32066 2.33730 2.34751 2.42643 2.44804 2.50691 2.51121 2.54850 2.58757 2.59245 2.66737 2.70176 2.92192 2.97964 2.98014 2.98562 2.99057 2.99324 3.01617 3.04356 3.07166 3.08053 3.09351 3.12210 3.14057 3.16490 3.18920 3.19941 3.31255 3.44818 3.54294 3.55439 3.56201 3.57956 3.61387 3.62866 3.64854 3.65291 3.66053 3.67183 3.68320 3.69406 3.70089 3.71812 3.73050 3.75090 3.75481 3.76182 3.76895 3.82545 3.84025 3.95219 4.09997 4.11819 4.23600 4.50331 4.51881 4.78936 4.79207 4.79602 4.82070 4.88566 4.94858 5.12775 5.14376 5.20682 5.21893 5.33385 5.47799 5.48057 5.49017 5.52247 5.54187 5.64106 5.74411 6.15937 6.16627 6.25224 6.25540 6.31924 6.35679 6.42279 6.45942 6.48340 14.39579 49.69794 49.70718 49.73436 49.73947 49.74544 49.77834 66.68356 66.69267 66.70691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063018 -0.464886 -0.438904 -0.363885 -0.750415 0.335095 0.608794 0.313894 0.331505 0.338038 -0.725490 0.310738 -0.512975 0.491719 0.505877 0.481624 -0.619314 0.336703 -0.627209 0.316817 -0.619302 0.339228 0.349329 1.00000 9.18003571e-01 2.58603345e-01 -8.41036031e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3333 0.6573 -0.2138 2.4336 26.1734 -36.6696 -55.2799 5.2699 0.1453 4.3389 48.0988 -14.7442 -33.3545 5.2699 0.1453 4.3389 213.9795 14.2803 -7.0949 -32.5906 25.6221 9.6042 5.7483 7.2115 26.0617 -11.1907 -135.7829 -387.4226 -242.4877 384.7288 121.0313 -36.5104 50.1590 -33.9972 9.7495 -254.3351 -463.1716 -113.2927 88.9324 -14.5005 -6.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019804 7.51E-9 2.469E-6 35.1707741,-19.7267836,-15.4439905,-2.0523276,-6.2457972,7.5619196 C01 [X(B1F3H13O6)] 0.943134 0.1464114 -0.0757739 -0.000003421 0.000004881 -0.000006722 0.000000340 0.000000119 0.000001298 -0.000001978 -0.000005573 0.000003781 0.000000199 0.000000771 0.000003741 0.000001145 0.000001490 0.000001536 0.000000645 -0.000003430 -0.000002045 0.000000819 -0.000003069 -0.000000947 0.000002211 0.000000126 0.000002245 -0.000000451 -0.000000497 -0.000000972 0.000000679 -0.000003430 -0.000000474 -0.000002089 -0.000001403 0.000001667 0.000001763 -0.000000057 -0.000000024 -0.000000199 0.000007259 0.000000622 0.000000782 -0.000001362 -0.000003853 0.000003707 0.000000585 0.000001454 0.000000704 -0.000003601 -0.000002174 -0.000004282 0.000004989 -0.000001621 0.000000912 0.000000638 0.000000327 -0.000005409 0.000000012 -0.000000356 0.000001692 0.000000811 0.000001968 0.000000254 0.000002683 -0.000000074 -0.000000004 -0.000001371 -0.000000809 0.000001981 -0.000000570 0.000001429 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF39 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; Optimization basicity/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF39/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.393 1.4184 1.3845 1.515 1.7646 1.0784 0.9657 0.9839 1.3582 0.9634 0.9692 0.9695 0.9629 0.9901 1.0339 1.0327 1.4857 1.664 1.4882 0.9629 0.9631 0.9632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5541 112.5438 107.035 109.5855 107.8643 109.1117 115.0189 119.2204 114.0027 112.3223 151.3106 119.3795 122.1656 109.2665 106.3421 106.7335 109.3084 112.7067 109.5933 128.9787 124.5751 107.0433 128.3312 112.7325 109.2915 127.6513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 3 1 9 1 3 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 181.3438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1289 182.4651 170.3598 181.8019 177.1871 178.8024 176.9575 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 63.295 -61.3166 -179.9886 148.2355 11.7283 29.252 -107.2552 -89.7224 133.7704 1.3883 -23.5102 120.7989 113.3567 -102.3343 59.2672 -57.3461 115.5777 -61.2512 -96.3515 86.8196 -43.968 172.5541 67.9995 -75.4784 27.4445 -113.179 -84.2408 135.1356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00043 0.00084 0.00092 0.00115 0.00129 0.00160 0.00197 0.00341 0.00450 0.00475 0.00919 0.01159 0.01229 0.01479 0.01730 0.01968 0.02017 0.02307 0.02672 0.02882 0.03009 0.03156 0.03215 0.03439 0.03510 0.03963 0.04443 0.04680 0.04865 0.05078 0.06522 0.07434 0.08047 0.08835 0.09097 0.09643 0.09743 0.10376 0.10417 0.10666 0.13069 0.15555 0.18045 0.25645 0.28575 0.29434 0.30051 0.33037 0.36022 0.39863 0.40568 0.44577 0.44877 0.50967 0.51112 0.52717 0.53479 0.53761 0.53827 0.53883 0.53967 0.83719 Angle between quadratic step and forces= 73.72 degrees. 1 2 0.00023818 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63241 2.68042 2.61626 2.86286 3.33470 2.03782 1.82483 1.85934 2.56672 1.82065 1.83147 1.83207 1.81963 1.87095 1.95375 1.95143 2.80761 3.14456 2.81223 1.81962 1.82001 1.82024 1.92953 1.96426 1.86811 1.91263 1.88259 1.90436 2.00746 2.08079 1.98972 1.96039 2.64087 2.08357 2.13219 1.90706 1.85602 1.86285 1.90779 1.96710 1.91276 2.25110 2.17425 1.86826 2.23980 1.96755 1.90750 2.22794 3.16505 2.95186 3.18462 2.97334 3.17304 3.09250 3.12069 3.08849 1.10471 -1.07018 -3.14139 2.58720 0.20470 0.51054 -1.87196 -1.56595 2.33473 0.02423 -0.41033 2.10834 1.97845 -1.78607 1.03441 -1.00088 2.01721 -1.06903 -1.68165 1.51529 -0.76739 3.01164 1.18682 -1.31735 0.47900 -1.97535 -1.47028 2.35856 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00010 -0.00003 -0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00012 0.00011 0.00003 -0.00000 0.00000 0.00012 0.00004 -0.00000 -0.00000 -0.00008 -0.00004 -0.00007 -0.00002 0.00014 0.00003 -0.00002 -0.00000 0.00010 -0.00000 0.00001 0.00007 -0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00026 0.00025 0.00026 0.00025 0.00007 0.00023 0.00005 0.00022 0.00004 -0.00043 -0.00037 -0.00009 -0.00015 0.00013 0.00027 0.00035 -0.00003 -0.00036 0.00026 -0.00007 0.00006 0.00001 -0.00005 -0.00010 -0.00003 -0.00020 0.00002 -0.00015 -0.00001 -0.00004 0.00002 0.00002 -0.00010 -0.00003 -0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00012 0.00011 0.00003 -0.00000 0.00000 0.00012 0.00004 -0.00000 -0.00000 -0.00008 -0.00004 -0.00007 -0.00002 0.00014 0.00003 -0.00002 -0.00000 0.00010 -0.00000 0.00001 0.00007 -0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00026 0.00025 0.00026 0.00025 0.00007 0.00023 0.00005 0.00022 0.00004 -0.00043 -0.00037 -0.00009 -0.00015 0.00013 0.00027 0.00035 -0.00003 -0.00036 0.00026 -0.00007 0.00006 0.00001 -0.00005 -0.00010 -0.00003 -0.00020 0.00002 -0.00015 2.63240 2.68038 2.61628 2.86288 3.33460 2.03778 1.82482 1.85934 2.56677 1.82065 1.83147 1.83208 1.81963 1.87096 1.95372 1.95144 2.80769 3.14449 2.81222 1.81963 1.82001 1.82025 1.92954 1.96425 1.86810 1.91263 1.88261 1.90434 2.00758 2.08090 1.98975 1.96039 2.64087 2.08369 2.13223 1.90706 1.85602 1.86277 1.90775 1.96704 1.91275 2.25124 2.17428 1.86824 2.23980 1.96765 1.90749 2.22794 3.16511 2.95183 3.18458 2.97333 3.17300 3.09254 3.12064 3.08851 1.10497 -1.06992 -3.14113 2.58744 0.20476 0.51078 -1.87191 -1.56573 2.33478 0.02380 -0.41070 2.10825 1.97830 -1.78594 1.03468 -1.00053 2.01718 -1.06939 -1.68139 1.51522 -0.76732 3.01165 1.18676 -1.31745 0.47897 -1.97555 -1.47026 2.35841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000717 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.224196e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.393 1.4184 1.3845 1.515 1.7646 1.0784 0.9657 0.9839 1.3582 0.9634 0.9692 0.9695 0.9629 0.9901 1.0339 1.0327 1.4857 1.664 1.4882 0.9629 0.9631 0.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5541 112.5438 107.035 109.5855 107.8643 109.1117 115.0189 119.2204 114.0027 112.3223 151.3106 119.3795 122.1656 109.2665 106.3421 106.7335 109.3084 112.7067 109.5933 128.9787 124.5751 107.0433 128.3312 112.7325 109.2915 127.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 3 1 9 1 3 1 9 -1 -1 -1 -1 -2 -2 -2 181.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1289 182.4651 170.3598 181.8019 177.1871 178.8024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 63.295 -61.3166 -179.9886 148.2355 11.7283 29.252 -107.2552 -89.7224 133.7704 1.3883 -23.5102 120.7989 113.3567 -102.3343 59.2672 -57.3461 115.5777 -61.2512 -96.3515 86.8196 -43.968 172.5541 67.9995 -75.4784 27.4445 -113.179 -84.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.3829132738 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0199413647 0.000000 1.393012 0.000000 1.418419 2.310805 0.000000 1.384465 2.309982 2.290241 0.000000 1.514961 2.339246 2.371792 2.363319 0.000000 2.691287 3.070227 1.764648 3.027674 4.020152 0.000000 2.247891 3.284987 2.573778 2.967911 1.078366 4.317729 0.000000 6.379261 7.478281 6.549097 6.568117 5.146617 8.151739 4.255460 0.000000 3.106798 3.730380 3.396198 1.979059 4.305462 3.071626 4.765144 8.006849 0.000000 3.068538 1.973380 3.402599 3.606168 4.281427 3.081141 5.146930 9.381327 4.138127 0.000000 3.455863 4.566013 3.367837 4.048685 2.436198 5.035418 1.358248 3.285937 5.627969 6.339833 0.000000 3.732762 4.880005 3.261938 4.346346 3.033062 4.775168 2.013772 3.735375 5.708368 6.481759 0.962905 0.000000 3.328516 3.475116 2.669889 3.418903 4.771861 0.983918 5.176639 9.022639 2.961281 2.971338 5.959905 5.728685 0.000000 3.365623 3.682112 2.968386 3.028628 4.823558 1.615380 5.243884 8.914582 2.063573 3.371672 6.044897 5.880226 1.033878 0.000000 4.174212 5.331053 4.210915 4.535767 3.080320 5.833539 2.063218 2.348787 6.048368 7.160158 0.990064 1.592653 6.726629 6.703002 0.000000 3.336310 3.057479 2.965846 3.569857 4.803659 1.618503 5.382266 9.442230 3.333006 2.066302 6.323420 6.199635 1.032654 1.685619 7.132742 0.000000 3.679918 4.211121 3.656628 2.773856 4.995818 2.851308 5.404671 8.689168 0.969172 4.250645 6.192397 6.140864 2.507914 1.485724 6.667972 3.014570 0.000000 4.555683 4.996418 4.615637 3.540820 5.846361 3.735221 6.281245 9.416093 1.578725 4.867702 7.067904 7.035682 3.246360 2.221342 7.485472 3.667836 0.962904 0.000000 5.596141 6.765748 5.759044 5.697753 4.468204 7.314632 3.574639 0.963445 7.070656 8.639178 2.653417 3.112787 8.161310 8.009474 1.664028 8.610202 7.745050 8.463488 0.000000 5.938672 7.158820 6.158493 5.815719 4.931612 7.612256 4.125422 1.549103 7.010125 9.003938 3.347545 3.765075 8.398613 8.132300 2.384216 8.892100 7.698368 8.336758 0.963105 0.000000 3.646044 2.784508 3.712617 4.023494 4.994571 2.896770 5.779437 9.994785 4.118540 0.969491 6.895936 6.930093 2.511345 2.973963 7.724934 1.488166 4.009612 4.548862 9.214649 9.544785 0.000000 4.502222 3.518303 4.513089 4.967607 5.772380 3.655378 6.560941 10.805022 5.050954 1.576315 7.666193 7.681837 3.232606 3.791241 8.528821 2.212174 4.882824 5.357034 10.052587 10.422422 0.963232 0.000000 2.101852 2.369502 2.965879 3.108160 0.965656 4.563306 1.698939 5.480380 5.059567 4.286574 2.926614 3.572105 5.289847 5.450803 3.578907 5.162143 5.737310 6.577311 4.931798 5.486690 5.107346 5.778905 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.087,-.5364,.3666;-.9881,-1.5369,.7235;-.2152,-.2185,-1.0098;-.2413,.6119,1.1244;1.3046,-1.093,.5874;-1.7792,.4509,-1.4786;2.1098,-.766,-.0511;6.2288,.2993,.0382;-1.4945,2.1427,1.0692;-2.9327,-1.6829,.4213;3.144,-.4004,-.852;2.9613,-.0633,-1.7353;-2.6885,.7557,-1.2588;-2.5808,1.5201,-.5711;3.9563,.0398,-.496;-3.169,-.0412,-.811;-2.1667,2.4979,.4681;-2.7002,3.1524,.9308;5.3606,.714,.0891;5.4718,1.5442,.5645;-3.6535,-1.1955,-.0064;-4.3658,-1.8065,-.2235;1.3261,-2.0453,.7463; 1.4089380 0.3777861 0.3424922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901980420580 -783.901980421 1 7.815343628812e+02 -3.167444304979e+03 9.416449897679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.77D+01 1.15D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.91D+00 1.81D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D-02 1.32D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.08D-05 1.12D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.51D-08 2.85D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.12D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.15D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.687 2.581 62.151 -0.264 0.494 55.433 75.471 2.053 73.843 0.023 0.465 68.625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2690S Wed Jun 28 10:19:45 2023 -24.79598 -24.79154 -24.78553 -19.34094 -19.32460 -19.29497 -19.29326 -19.28905 -19.27984 -7.01541 -1.35165 -1.30862 -1.30417 -1.24696 -1.22155 -1.18402 -1.17969 -1.17929 -1.16411 -0.75120 -0.74877 -0.74472 -0.73533 -0.70867 -0.70729 -0.70635 -0.68981 -0.67931 -0.65413 -0.64588 -0.60323 -0.59165 -0.56908 -0.56449 -0.55679 -0.55355 -0.54459 -0.54005 -0.53378 -0.52729 -0.51490 -0.50846 -0.48977 -0.48825 -0.48709 -0.47153 -0.13577 -0.12018 -0.10515 -0.09505 -0.08421 -0.05974 -0.04822 -0.03689 -0.02408 -0.01759 -0.00560 -0.00083 0.00541 0.00994 0.01086 0.01565 0.02697 0.03671 0.03947 0.05137 0.05364 0.05904 0.05990 0.06944 0.07289 0.07492 0.08608 0.08828 0.09775 0.10064 0.10754 0.11784 0.12354 0.12596 0.13469 0.14240 0.14838 0.15701 0.16212 0.16375 0.18007 0.18651 0.19278 0.20419 0.20755 0.22635 0.23301 0.23609 0.24575 0.25603 0.27833 0.30349 0.32062 0.33663 0.35309 0.35554 0.36511 0.37034 0.37581 0.37992 0.39020 0.39723 0.40917 0.41632 0.42589 0.43622 0.44301 0.44891 0.47053 0.47673 0.48579 0.50362 0.52888 0.62831 0.76290 0.76582 0.78226 0.80143 0.81645 0.81852 0.83108 0.83715 0.84534 0.86139 0.86457 0.87288 0.88353 0.89017 0.90228 0.90859 0.91426 0.93579 0.95531 1.00860 1.05647 1.08321 1.11372 1.12121 1.13172 1.13645 1.14387 1.16119 1.17886 1.18543 1.20280 1.21694 1.23770 1.25040 1.26390 1.26664 1.28014 1.28171 1.28742 1.29887 1.30555 1.32363 1.32664 1.34787 1.35657 1.36734 1.38142 1.39804 1.40357 1.42788 1.44659 1.47459 1.47676 1.49293 1.54630 1.56104 1.58466 1.60992 1.65419 1.70910 1.71950 1.74250 1.79931 1.80834 1.84241 1.85347 1.86511 1.87422 1.89951 1.92351 1.93480 1.96265 2.00977 2.02946 2.08908 2.09657 2.10323 2.11281 2.15544 2.17109 2.19495 2.21159 2.24540 2.26564 2.32066 2.33730 2.34751 2.42643 2.44804 2.50691 2.51121 2.54850 2.58757 2.59245 2.66737 2.70176 2.92192 2.97964 2.98014 2.98563 2.99057 2.99324 3.01617 3.04356 3.07166 3.08053 3.09351 3.12210 3.14057 3.16490 3.18920 3.19941 3.31255 3.44818 3.54294 3.55439 3.56201 3.57956 3.61387 3.62866 3.64854 3.65291 3.66053 3.67183 3.68320 3.69406 3.70089 3.71812 3.73050 3.75090 3.75481 3.76182 3.76895 3.82545 3.84025 3.95219 4.09997 4.11819 4.23600 4.50331 4.51881 4.78936 4.79207 4.79602 4.82070 4.88566 4.94858 5.12775 5.14376 5.20682 5.21893 5.33385 5.47799 5.48057 5.49017 5.52247 5.54187 5.64106 5.74411 6.15937 6.16627 6.25224 6.25540 6.31924 6.35679 6.42279 6.45942 6.48340 14.39579 49.69794 49.70718 49.73437 49.73947 49.74545 49.77834 66.68356 66.69267 66.70691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063018 -0.464886 -0.438904 -0.363885 -0.750415 0.335095 0.608794 0.313894 0.331505 0.338038 -0.725491 0.310739 -0.512974 0.491718 0.505877 0.481624 -0.619313 0.336703 -0.627208 0.316817 -0.619302 0.339228 0.349329 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.063018 -0.464886 -0.438904 -0.363885 0.207709 0.091125 0.795463 0.048894 0.003502 0.057964 1.00000 9.18003418e-01 2.58603436e-01 -8.41059894e-02 7.06868829e+01 2.58087054e+00 6.21508132e+01 -2.63506478e-01 4.94238901e-01 5.54334873e+01 -4.0607 -2.7194 -0.0009 -0.0008 0.0003 3.0325 9.2565 18.2339 31.5152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9019804 4.665E-9 2.475E-6 0.1723334 0.1922856 -783.7096948 -783.7087506 -783.7815015 35.1707818,-19.726784,-15.4439978,-2.0523359,-6.2458106,7.5619179 C01 [X(B1F3H13O6)] 0.9431337 0.146413 -0.0757757 2.1094876 -0.0602364 -0.1296132 -0.2207987 1.8115446 0.1584809 -0.1143893 0.0748253 1.8271228 -1.0455964 -0.2283337 -0.0026386 -0.2474283 -0.6717381 -0.0611804 -0.032724 -0.0576791 -0.4412394 -0.7048833 0.1752568 0.0388979 0.2747279 -0.8741079 0.1681953 -0.0104979 0.2258368 -0.6169237 -0.528763 0.0403053 0.0090038 0.0910389 -0.5580156 -0.2421556 0.0545284 -0.240895 -1.0116402 -1.4520295 -0.0010746 0.3620858 -0.0701468 -0.7710408 0.0503902 0.4117703 0.087483 -0.6001256 0.6484374 -0.1951002 -0.1296282 -0.1779329 0.4298483 0.0068875 -0.1651216 0.030525 0.3894483 1.333846 0.4908801 -0.4220716 0.7277567 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.3829132738 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0199413647 0.000000 1.393012 0.000000 1.418419 2.310805 0.000000 1.384465 2.309982 2.290241 0.000000 1.514961 2.339246 2.371792 2.363319 0.000000 2.691287 3.070227 1.764648 3.027674 4.020152 0.000000 2.247891 3.284987 2.573778 2.967911 1.078366 4.317729 0.000000 6.379261 7.478281 6.549097 6.568117 5.146617 8.151739 4.255460 0.000000 3.106798 3.730380 3.396198 1.979059 4.305462 3.071626 4.765144 8.006849 0.000000 3.068538 1.973380 3.402599 3.606168 4.281427 3.081141 5.146930 9.381327 4.138127 0.000000 3.455863 4.566013 3.367837 4.048685 2.436198 5.035418 1.358248 3.285937 5.627969 6.339833 0.000000 3.732762 4.880005 3.261938 4.346346 3.033062 4.775168 2.013772 3.735375 5.708368 6.481759 0.962905 0.000000 3.328516 3.475116 2.669889 3.418903 4.771861 0.983918 5.176639 9.022639 2.961281 2.971338 5.959905 5.728685 0.000000 3.365623 3.682112 2.968386 3.028628 4.823558 1.615380 5.243884 8.914582 2.063573 3.371672 6.044897 5.880226 1.033878 0.000000 4.174212 5.331053 4.210915 4.535767 3.080320 5.833539 2.063218 2.348787 6.048368 7.160158 0.990064 1.592653 6.726629 6.703002 0.000000 3.336310 3.057479 2.965846 3.569857 4.803659 1.618503 5.382266 9.442230 3.333006 2.066302 6.323420 6.199635 1.032654 1.685619 7.132742 0.000000 3.679918 4.211121 3.656628 2.773856 4.995818 2.851308 5.404671 8.689168 0.969172 4.250645 6.192397 6.140864 2.507914 1.485724 6.667972 3.014570 0.000000 4.555683 4.996418 4.615637 3.540820 5.846361 3.735221 6.281245 9.416093 1.578725 4.867702 7.067904 7.035682 3.246360 2.221342 7.485472 3.667836 0.962904 0.000000 5.596141 6.765748 5.759044 5.697753 4.468204 7.314632 3.574639 0.963445 7.070656 8.639178 2.653417 3.112787 8.161310 8.009474 1.664028 8.610202 7.745050 8.463488 0.000000 5.938672 7.158820 6.158493 5.815719 4.931612 7.612256 4.125422 1.549103 7.010125 9.003938 3.347545 3.765075 8.398613 8.132300 2.384216 8.892100 7.698368 8.336758 0.963105 0.000000 3.646044 2.784508 3.712617 4.023494 4.994571 2.896770 5.779437 9.994785 4.118540 0.969491 6.895936 6.930093 2.511345 2.973963 7.724934 1.488166 4.009612 4.548862 9.214649 9.544785 0.000000 4.502222 3.518303 4.513089 4.967607 5.772380 3.655378 6.560941 10.805022 5.050954 1.576315 7.666193 7.681837 3.232606 3.791241 8.528821 2.212174 4.882824 5.357034 10.052587 10.422422 0.963232 0.000000 2.101852 2.369502 2.965879 3.108160 0.965656 4.563306 1.698939 5.480380 5.059567 4.286574 2.926614 3.572105 5.289847 5.450803 3.578907 5.162143 5.737310 6.577311 4.931798 5.486690 5.107346 5.778905 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.087,-.5364,.3666;-.9881,-1.5369,.7235;-.2152,-.2185,-1.0098;-.2413,.6119,1.1244;1.3046,-1.093,.5874;-1.7792,.4509,-1.4786;2.1098,-.766,-.0511;6.2288,.2993,.0382;-1.4945,2.1427,1.0692;-2.9327,-1.6829,.4213;3.144,-.4004,-.852;2.9613,-.0633,-1.7353;-2.6885,.7557,-1.2588;-2.5808,1.5201,-.5711;3.9563,.0398,-.496;-3.169,-.0412,-.811;-2.1667,2.4979,.4681;-2.7002,3.1524,.9308;5.3606,.714,.0891;5.4718,1.5442,.5645;-3.6535,-1.1955,-.0064;-4.3658,-1.8065,-.2235;1.3261,-2.0453,.7463; 1.4089380 0.3777861 0.3424922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901980420584 -783.901980421 1 7.815343714302e+02 -3.167444308329e+03 9.416449845687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33.900S Wed Jun 28 10:19:49 2023 -24.79598 -24.79154 -24.78553 -19.34094 -19.32460 -19.29497 -19.29326 -19.28905 -19.27984 -7.01541 -1.35165 -1.30862 -1.30416 -1.24696 -1.22155 -1.18402 -1.17969 -1.17929 -1.16411 -0.75120 -0.74877 -0.74472 -0.73533 -0.70867 -0.70729 -0.70635 -0.68981 -0.67931 -0.65413 -0.64588 -0.60323 -0.59165 -0.56908 -0.56449 -0.55679 -0.55355 -0.54459 -0.54005 -0.53378 -0.52729 -0.51490 -0.50846 -0.48977 -0.48825 -0.48709 -0.47153 -0.13577 -0.12018 -0.10515 -0.09505 -0.08421 -0.05974 -0.04822 -0.03689 -0.02408 -0.01759 -0.00560 -0.00083 0.00541 0.00994 0.01086 0.01565 0.02697 0.03671 0.03947 0.05137 0.05364 0.05904 0.05990 0.06944 0.07289 0.07492 0.08608 0.08828 0.09775 0.10064 0.10754 0.11784 0.12354 0.12596 0.13469 0.14240 0.14838 0.15701 0.16212 0.16375 0.18007 0.18651 0.19278 0.20419 0.20755 0.22635 0.23301 0.23609 0.24576 0.25603 0.27833 0.30349 0.32062 0.33663 0.35309 0.35554 0.36511 0.37034 0.37581 0.37992 0.39020 0.39723 0.40917 0.41632 0.42589 0.43622 0.44301 0.44891 0.47053 0.47673 0.48579 0.50362 0.52888 0.62831 0.76290 0.76582 0.78226 0.80143 0.81645 0.81852 0.83108 0.83715 0.84534 0.86139 0.86457 0.87288 0.88353 0.89017 0.90228 0.90859 0.91426 0.93579 0.95531 1.00860 1.05647 1.08321 1.11372 1.12121 1.13172 1.13645 1.14387 1.16119 1.17886 1.18543 1.20280 1.21694 1.23770 1.25040 1.26390 1.26664 1.28014 1.28171 1.28742 1.29887 1.30555 1.32363 1.32664 1.34787 1.35657 1.36734 1.38142 1.39804 1.40357 1.42788 1.44659 1.47459 1.47676 1.49293 1.54630 1.56104 1.58466 1.60992 1.65419 1.70910 1.71950 1.74250 1.79931 1.80834 1.84241 1.85347 1.86511 1.87422 1.89951 1.92351 1.93480 1.96265 2.00977 2.02946 2.08908 2.09657 2.10323 2.11281 2.15544 2.17109 2.19495 2.21159 2.24540 2.26564 2.32066 2.33730 2.34751 2.42643 2.44804 2.50691 2.51121 2.54850 2.58757 2.59245 2.66737 2.70176 2.92192 2.97964 2.98014 2.98562 2.99057 2.99324 3.01617 3.04356 3.07166 3.08053 3.09351 3.12210 3.14057 3.16490 3.18920 3.19941 3.31255 3.44818 3.54294 3.55439 3.56201 3.57956 3.61387 3.62866 3.64854 3.65291 3.66053 3.67183 3.68320 3.69406 3.70089 3.71812 3.73050 3.75090 3.75481 3.76182 3.76895 3.82545 3.84025 3.95219 4.09997 4.11819 4.23600 4.50331 4.51881 4.78936 4.79207 4.79602 4.82070 4.88566 4.94858 5.12775 5.14376 5.20682 5.21893 5.33385 5.47799 5.48057 5.49017 5.52247 5.54187 5.64106 5.74411 6.15937 6.16627 6.25224 6.25540 6.31924 6.35679 6.42279 6.45942 6.48340 14.39579 49.69794 49.70718 49.73436 49.73947 49.74544 49.77834 66.68356 66.69267 66.70691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063018 -0.464885 -0.438905 -0.363885 -0.750414 0.335095 0.608794 0.313894 0.331505 0.338038 -0.725489 0.310738 -0.512975 0.491719 0.505877 0.481625 -0.619315 0.336703 -0.627209 0.316817 -0.619303 0.339228 0.349329 1.00000 2.3333 0.6573 -0.2138 2.4336 26.1735 -36.6696 -55.2799 5.2699 0.1453 4.3389 48.0988 -14.7442 -33.3546 5.2699 0.1453 4.3389 213.9795 14.2803 -7.0949 -32.5906 25.6221 9.6041 5.7483 7.2115 26.0617 -11.1908 -135.7823 -387.4225 -242.4877 384.7287 121.0312 -36.5104 50.1590 -33.9972 9.7495 -254.3350 -463.1715 -113.2927 88.9324 -14.5005 -6.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF39 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019804 RMSD=6.312e-09 Dipole=0.943134,0.1464104,-0.0757741 Quadrupole=35.1707754,-19.7267861,-15.4439893,-2.0523294,-6.2458026,7.5619211 PG=C01 [X(B1F3H13O6)] 0 -0.1793477276 -0.5894749128 -0.0234464561 0 -1.2384551165 -1.4779892454 -0.1946652812 0 -0.3374003793 0.5417414153 -0.8644461743 0 -0.0410553664 -0.1753227954 1.2903633188 0 1.0809400024 -1.3136219978 -0.4505206789 0 -1.7606040087 1.5291443298 -0.527535612 0 1.8884752808 -0.7502122524 -0.8902125473 0 6.133988212 -0.4620532714 -0.9292718253 0 -0.9549942667 1.1724636644 2.4150244974 0 -3.1882710571 -1.1761568021 -0.1580194454 0 2.9159965873 -0.0802328181 -1.4734484189 0 2.7436812277 0.7588420153 -1.9132753516 0 -2.5702850192 1.7261409109 -0.0043684105 0 -2.2596970756 1.8616160307 0.9724048062 0 3.8243738951 -0.0623712166 -1.0800550593 0 -3.1706270123 0.8876766398 -0.0585952993 0 -1.5813131568 1.9020345325 2.293593169 0 -1.9352079242 2.1694233079 3.1482542042 0 5.3749791488 -0.0785489101 -0.4764415615 0 5.6872801463 0.2414858949 0.3765633603 0 -3.8225792385 -0.450079156 -0.0561466781 0 -4.6584985657 -0.6979956775 -0.465526976 0 0.9183390641 -2.1447140564 -0.9145666317 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.3829132738 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0199413647 0.000000 1.393012 0.000000 1.418419 2.310805 0.000000 1.384465 2.309982 2.290241 0.000000 1.514961 2.339246 2.371792 2.363319 0.000000 2.691287 3.070227 1.764648 3.027674 4.020152 0.000000 2.247891 3.284987 2.573778 2.967911 1.078366 4.317729 0.000000 6.379261 7.478281 6.549097 6.568117 5.146617 8.151739 4.255460 0.000000 3.106798 3.730380 3.396198 1.979059 4.305462 3.071626 4.765144 8.006849 0.000000 3.068538 1.973380 3.402599 3.606168 4.281427 3.081141 5.146930 9.381327 4.138127 0.000000 3.455863 4.566013 3.367837 4.048685 2.436198 5.035418 1.358248 3.285937 5.627969 6.339833 0.000000 3.732762 4.880005 3.261938 4.346346 3.033062 4.775168 2.013772 3.735375 5.708368 6.481759 0.962905 0.000000 3.328516 3.475116 2.669889 3.418903 4.771861 0.983918 5.176639 9.022639 2.961281 2.971338 5.959905 5.728685 0.000000 3.365623 3.682112 2.968386 3.028628 4.823558 1.615380 5.243884 8.914582 2.063573 3.371672 6.044897 5.880226 1.033878 0.000000 4.174212 5.331053 4.210915 4.535767 3.080320 5.833539 2.063218 2.348787 6.048368 7.160158 0.990064 1.592653 6.726629 6.703002 0.000000 3.336310 3.057479 2.965846 3.569857 4.803659 1.618503 5.382266 9.442230 3.333006 2.066302 6.323420 6.199635 1.032654 1.685619 7.132742 0.000000 3.679918 4.211121 3.656628 2.773856 4.995818 2.851308 5.404671 8.689168 0.969172 4.250645 6.192397 6.140864 2.507914 1.485724 6.667972 3.014570 0.000000 4.555683 4.996418 4.615637 3.540820 5.846361 3.735221 6.281245 9.416093 1.578725 4.867702 7.067904 7.035682 3.246360 2.221342 7.485472 3.667836 0.962904 0.000000 5.596141 6.765748 5.759044 5.697753 4.468204 7.314632 3.574639 0.963445 7.070656 8.639178 2.653417 3.112787 8.161310 8.009474 1.664028 8.610202 7.745050 8.463488 0.000000 5.938672 7.158820 6.158493 5.815719 4.931612 7.612256 4.125422 1.549103 7.010125 9.003938 3.347545 3.765075 8.398613 8.132300 2.384216 8.892100 7.698368 8.336758 0.963105 0.000000 3.646044 2.784508 3.712617 4.023494 4.994571 2.896770 5.779437 9.994785 4.118540 0.969491 6.895936 6.930093 2.511345 2.973963 7.724934 1.488166 4.009612 4.548862 9.214649 9.544785 0.000000 4.502222 3.518303 4.513089 4.967607 5.772380 3.655378 6.560941 10.805022 5.050954 1.576315 7.666193 7.681837 3.232606 3.791241 8.528821 2.212174 4.882824 5.357034 10.052587 10.422422 0.963232 0.000000 2.101852 2.369502 2.965879 3.108160 0.965656 4.563306 1.698939 5.480380 5.059567 4.286574 2.926614 3.572105 5.289847 5.450803 3.578907 5.162143 5.737310 6.577311 4.931798 5.486690 5.107346 5.778905 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.087,-.5364,.3666;-.9881,-1.5369,.7235;-.2152,-.2185,-1.0098;-.2413,.6119,1.1244;1.3046,-1.093,.5874;-1.7792,.4509,-1.4786;2.1098,-.766,-.0511;6.2288,.2993,.0382;-1.4945,2.1427,1.0692;-2.9327,-1.6829,.4213;3.144,-.4004,-.852;2.9613,-.0633,-1.7353;-2.6885,.7557,-1.2588;-2.5808,1.5201,-.5711;3.9563,.0398,-.496;-3.169,-.0412,-.811;-2.1667,2.4979,.4681;-2.7002,3.1524,.9308;5.3606,.714,.0891;5.4718,1.5442,.5645;-3.6535,-1.1955,-.0064;-4.3658,-1.8065,-.2235;1.3261,-2.0453,.7463; 1.4089380 0.3777861 0.3424922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901980420584 -783.901980421 1 7.815343714302e+02 -3.167444308329e+03 9.416449845687e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT882.400S Wed Jun 28 10:21:56 2023 -24.79598 -24.79154 -24.78553 -19.34094 -19.32460 -19.29497 -19.29326 -19.28905 -19.27984 -7.01541 -1.35165 -1.30862 -1.30416 -1.24696 -1.22155 -1.18402 -1.17969 -1.17929 -1.16411 -0.75120 -0.74877 -0.74472 -0.73533 -0.70867 -0.70729 -0.70635 -0.68981 -0.67931 -0.65413 -0.64588 -0.60323 -0.59165 -0.56908 -0.56449 -0.55679 -0.55355 -0.54459 -0.54005 -0.53378 -0.52729 -0.51490 -0.50846 -0.48977 -0.48825 -0.48709 -0.47153 -0.13577 -0.12018 -0.10515 -0.09505 -0.08421 -0.05974 -0.04822 -0.03689 -0.02408 -0.01759 -0.00560 -0.00083 0.00541 0.00994 0.01086 0.01565 0.02697 0.03671 0.03947 0.05137 0.05364 0.05904 0.05990 0.06944 0.07289 0.07492 0.08608 0.08828 0.09775 0.10064 0.10754 0.11784 0.12354 0.12596 0.13469 0.14240 0.14838 0.15701 0.16212 0.16375 0.18007 0.18651 0.19278 0.20419 0.20755 0.22635 0.23301 0.23609 0.24576 0.25603 0.27833 0.30349 0.32062 0.33663 0.35309 0.35554 0.36511 0.37034 0.37581 0.37992 0.39020 0.39723 0.40917 0.41632 0.42589 0.43622 0.44301 0.44891 0.47053 0.47673 0.48579 0.50362 0.52888 0.62831 0.76290 0.76582 0.78226 0.80143 0.81645 0.81852 0.83108 0.83715 0.84534 0.86139 0.86457 0.87288 0.88353 0.89017 0.90228 0.90859 0.91426 0.93579 0.95531 1.00860 1.05647 1.08321 1.11372 1.12121 1.13172 1.13645 1.14387 1.16119 1.17886 1.18543 1.20280 1.21694 1.23770 1.25040 1.26390 1.26664 1.28014 1.28171 1.28742 1.29887 1.30555 1.32363 1.32664 1.34787 1.35657 1.36734 1.38142 1.39804 1.40357 1.42788 1.44659 1.47459 1.47676 1.49293 1.54630 1.56104 1.58466 1.60992 1.65419 1.70910 1.71950 1.74250 1.79931 1.80834 1.84241 1.85347 1.86511 1.87422 1.89951 1.92351 1.93480 1.96265 2.00977 2.02946 2.08908 2.09657 2.10323 2.11281 2.15544 2.17109 2.19495 2.21159 2.24540 2.26564 2.32066 2.33730 2.34751 2.42643 2.44804 2.50691 2.51121 2.54850 2.58757 2.59245 2.66737 2.70176 2.92192 2.97964 2.98014 2.98562 2.99057 2.99324 3.01617 3.04356 3.07166 3.08053 3.09351 3.12210 3.14057 3.16490 3.18920 3.19941 3.31255 3.44818 3.54294 3.55439 3.56201 3.57956 3.61387 3.62866 3.64854 3.65291 3.66053 3.67183 3.68320 3.69406 3.70089 3.71812 3.73050 3.75090 3.75481 3.76182 3.76895 3.82545 3.84025 3.95219 4.09997 4.11819 4.23600 4.50331 4.51881 4.78936 4.79207 4.79602 4.82070 4.88566 4.94858 5.12775 5.14376 5.20682 5.21893 5.33385 5.47799 5.48057 5.49017 5.52247 5.54187 5.64106 5.74411 6.15937 6.16627 6.25224 6.25540 6.31924 6.35679 6.42279 6.45942 6.48340 14.39579 49.69794 49.70718 49.73436 49.73947 49.74544 49.77834 66.68356 66.69267 66.70691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.063018 -0.464885 -0.438905 -0.363885 -0.750414 0.335095 0.608794 0.313894 0.331505 0.338038 -0.725489 0.310738 -0.512975 0.491719 0.505877 0.481625 -0.619315 0.336703 -0.627209 0.316817 -0.619303 0.339228 0.349329 1.00000 2.3333 0.6573 -0.2138 2.4336 26.1735 -36.6696 -55.2799 5.2699 0.1453 4.3389 48.0988 -14.7442 -33.3546 5.2699 0.1453 4.3389 213.9795 14.2803 -7.0949 -32.5906 25.6221 9.6041 5.7483 7.2115 26.0617 -11.1908 -135.7823 -387.4225 -242.4877 384.7287 121.0312 -36.5104 50.1590 -33.9972 9.7495 -254.3350 -463.1715 -113.2927 88.9324 -14.5005 -6.3421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF39 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019804 RMSD=6.312e-09 Dipole=0.943134,0.1464104,-0.0757741 Quadrupole=35.1707754,-19.7267861,-15.4439893,-2.0523294,-6.2458026,7.5619211 PG=C01 [X(B1F3H13O6)] 0 -0.1793477276 -0.5894749128 -0.0234464561 0 -1.2384551165 -1.4779892454 -0.1946652812 0 -0.3374003793 0.5417414153 -0.8644461743 0 -0.0410553664 -0.1753227954 1.2903633188 0 1.0809400024 -1.3136219978 -0.4505206789 0 -1.7606040087 1.5291443298 -0.527535612 0 1.8884752808 -0.7502122524 -0.8902125473 0 6.133988212 -0.4620532714 -0.9292718253 0 -0.9549942667 1.1724636644 2.4150244974 0 -3.1882710571 -1.1761568021 -0.1580194454 0 2.9159965873 -0.0802328181 -1.4734484189 0 2.7436812277 0.7588420153 -1.9132753516 0 -2.5702850192 1.7261409109 -0.0043684105 0 -2.2596970756 1.8616160307 0.9724048062 0 3.8243738951 -0.0623712166 -1.0800550593 0 -3.1706270123 0.8876766398 -0.0585952993 0 -1.5813131568 1.9020345325 2.293593169 0 -1.9352079242 2.1694233079 3.1482542042 0 5.3749791488 -0.0785489101 -0.4764415615 0 5.6872801463 0.2414858949 0.3765633603 0 -3.8225792385 -0.450079156 -0.0561466781 0 -4.6584985657 -0.6979956775 -0.465526976 0 0.9183390641 -2.1447140564 -0.9145666317 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1793,-.5895,-.0234;-1.2385,-1.478,-.1947;-.3374,.5417,-.8644;-.0411,-.1753,1.2904;1.0809,-1.3136,-.4505;-1.7606,1.5291,-.5275;1.8885,-.7502,-.8902;6.134,-.4621,-.9293;-.955,1.1725,2.415;-3.1883,-1.1762,-.158;2.916,-.0802,-1.4734;2.7437,.7588,-1.9133;-2.5703,1.7261,-.0044;-2.2597,1.8616,.9724;3.8244,-.0624,-1.0801;-3.1706,.8877,-.0586;-1.5813,1.902,2.2936;-1.9352,2.1694,3.1483;5.375,-.0785,-.4764;5.6873,.2415,.3766;-3.8226,-.4501,-.0561;-4.6585,-.698,-.4655;.9183,-2.1447,-.9146; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 660.3829132738 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0199413647 0.000000 1.393012 0.000000 1.418419 2.310805 0.000000 1.384465 2.309982 2.290241 0.000000 1.514961 2.339246 2.371792 2.363319 0.000000 2.691287 3.070227 1.764648 3.027674 4.020152 0.000000 2.247891 3.284987 2.573778 2.967911 1.078366 4.317729 0.000000 6.379261 7.478281 6.549097 6.568117 5.146617 8.151739 4.255460 0.000000 3.106798 3.730380 3.396198 1.979059 4.305462 3.071626 4.765144 8.006849 0.000000 3.068538 1.973380 3.402599 3.606168 4.281427 3.081141 5.146930 9.381327 4.138127 0.000000 3.455863 4.566013 3.367837 4.048685 2.436198 5.035418 1.358248 3.285937 5.627969 6.339833 0.000000 3.732762 4.880005 3.261938 4.346346 3.033062 4.775168 2.013772 3.735375 5.708368 6.481759 0.962905 0.000000 3.328516 3.475116 2.669889 3.418903 4.771861 0.983918 5.176639 9.022639 2.961281 2.971338 5.959905 5.728685 0.000000 3.365623 3.682112 2.968386 3.028628 4.823558 1.615380 5.243884 8.914582 2.063573 3.371672 6.044897 5.880226 1.033878 0.000000 4.174212 5.331053 4.210915 4.535767 3.080320 5.833539 2.063218 2.348787 6.048368 7.160158 0.990064 1.592653 6.726629 6.703002 0.000000 3.336310 3.057479 2.965846 3.569857 4.803659 1.618503 5.382266 9.442230 3.333006 2.066302 6.323420 6.199635 1.032654 1.685619 7.132742 0.000000 3.679918 4.211121 3.656628 2.773856 4.995818 2.851308 5.404671 8.689168 0.969172 4.250645 6.192397 6.140864 2.507914 1.485724 6.667972 3.014570 0.000000 4.555683 4.996418 4.615637 3.540820 5.846361 3.735221 6.281245 9.416093 1.578725 4.867702 7.067904 7.035682 3.246360 2.221342 7.485472 3.667836 0.962904 0.000000 5.596141 6.765748 5.759044 5.697753 4.468204 7.314632 3.574639 0.963445 7.070656 8.639178 2.653417 3.112787 8.161310 8.009474 1.664028 8.610202 7.745050 8.463488 0.000000 5.938672 7.158820 6.158493 5.815719 4.931612 7.612256 4.125422 1.549103 7.010125 9.003938 3.347545 3.765075 8.398613 8.132300 2.384216 8.892100 7.698368 8.336758 0.963105 0.000000 3.646044 2.784508 3.712617 4.023494 4.994571 2.896770 5.779437 9.994785 4.118540 0.969491 6.895936 6.930093 2.511345 2.973963 7.724934 1.488166 4.009612 4.548862 9.214649 9.544785 0.000000 4.502222 3.518303 4.513089 4.967607 5.772380 3.655378 6.560941 10.805022 5.050954 1.576315 7.666193 7.681837 3.232606 3.791241 8.528821 2.212174 4.882824 5.357034 10.052587 10.422422 0.963232 0.000000 2.101852 2.369502 2.965879 3.108160 0.965656 4.563306 1.698939 5.480380 5.059567 4.286574 2.926614 3.572105 5.289847 5.450803 3.578907 5.162143 5.737310 6.577311 4.931798 5.486690 5.107346 5.778905 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.087,-.5364,.3666;-.9881,-1.5369,.7235;-.2152,-.2185,-1.0098;-.2413,.6119,1.1244;1.3046,-1.093,.5874;-1.7792,.4509,-1.4786;2.1098,-.766,-.0511;6.2288,.2993,.0382;-1.4945,2.1427,1.0692;-2.9327,-1.6829,.4213;3.144,-.4004,-.852;2.9613,-.0633,-1.7353;-2.6885,.7557,-1.2588;-2.5808,1.5201,-.5711;3.9563,.0398,-.496;-3.169,-.0412,-.811;-2.1667,2.4979,.4681;-2.7002,3.1524,.9308;5.3606,.714,.0891;5.4718,1.5442,.5645;-3.6535,-1.1955,-.0064;-4.3658,-1.8065,-.2235;1.3261,-2.0453,.7463; 1.4089380 0.3777861 0.3424922 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.42D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907470128295 -783.943732192236 -0.036262063941 -783.943903216600 -0.000171024364 -783.944135125018 -0.000231908418 -783.944146372597 -0.000011247579 -783.944147300793 -0.000000928196 -783.944147345587 -0.000000044794 -783.944147353309 -0.000000007722 -783.944147353417 -0.000000000108 -783.944147353 9 7.814113070580e+02 -3.167578886994e+03 9.418604606734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT881.100S Wed Jun 28 10:23:46 2023 -24.79324 -24.78869 -24.78319 -19.33985 -19.32284 -19.29389 -19.29248 -19.28904 -19.27926 -7.00422 -1.34684 -1.30448 -1.30036 -1.24479 -1.21926 -1.18208 -1.17860 -1.17746 -1.16272 -0.74819 -0.74612 -0.74270 -0.73275 -0.70646 -0.70585 -0.70480 -0.68822 -0.67563 -0.65054 -0.64218 -0.60226 -0.59042 -0.56741 -0.56273 -0.55523 -0.55230 -0.54427 -0.53897 -0.53265 -0.52623 -0.51375 -0.50796 -0.48968 -0.48908 -0.48727 -0.47212 -0.13585 -0.12017 -0.10515 -0.09550 -0.08463 -0.06056 -0.04913 -0.03804 -0.02552 -0.01861 -0.00687 -0.00390 0.00447 0.00781 0.00958 0.01396 0.02641 0.03396 0.03500 0.04827 0.04993 0.05478 0.05875 0.06738 0.06987 0.07304 0.08240 0.08511 0.09160 0.09440 0.10012 0.11314 0.11401 0.12257 0.12875 0.13478 0.14183 0.15063 0.15639 0.15852 0.17597 0.17889 0.18532 0.19515 0.20245 0.21220 0.22107 0.22372 0.23273 0.24775 0.25586 0.26772 0.29165 0.30363 0.30999 0.31946 0.33792 0.34495 0.35228 0.35872 0.36179 0.36473 0.37284 0.37463 0.38230 0.38965 0.39619 0.40249 0.40564 0.41342 0.44144 0.44476 0.45997 0.47215 0.48132 0.49490 0.49877 0.51146 0.51485 0.53375 0.54516 0.55393 0.56553 0.57785 0.58387 0.59548 0.61324 0.61824 0.63140 0.65456 0.66783 0.67525 0.68010 0.68259 0.69162 0.71775 0.72631 0.73577 0.74127 0.75020 0.76876 0.78527 0.79755 0.80928 0.81305 0.82707 0.83847 0.84815 0.85305 0.86558 0.88217 0.89983 0.90448 0.91169 0.91693 0.92456 0.92855 0.93652 0.95355 0.96882 0.97778 0.98668 0.99552 0.99721 1.00633 1.01136 1.02256 1.02586 1.04454 1.05093 1.05962 1.06584 1.07068 1.08152 1.09050 1.10109 1.11724 1.12375 1.13177 1.14313 1.14628 1.16011 1.16797 1.18364 1.19534 1.20182 1.21007 1.21810 1.21988 1.23264 1.24352 1.24961 1.25773 1.27135 1.27644 1.29080 1.29724 1.30570 1.33372 1.34420 1.34826 1.35833 1.37372 1.38793 1.39723 1.40053 1.42132 1.42272 1.43378 1.45354 1.47089 1.47672 1.48327 1.50529 1.51918 1.52464 1.54114 1.55305 1.56148 1.60655 1.61668 1.62249 1.63867 1.66134 1.67439 1.68986 1.70793 1.77671 1.78855 1.82548 1.85186 1.86785 1.89103 1.91741 1.96362 2.03152 2.05007 2.09085 2.10554 2.10985 2.13822 2.14901 2.18992 2.19578 2.35186 2.41890 2.43953 2.46541 2.52158 2.55309 2.57603 2.59193 2.60010 2.61707 2.62472 2.65413 2.66380 2.69350 2.71306 2.75468 2.79951 2.81408 2.85507 2.90476 2.90717 2.92358 2.98831 3.00388 3.01510 3.04033 3.04616 3.10643 3.12252 3.12845 3.13707 3.13941 3.16100 3.17984 3.19725 3.20168 3.21503 3.23202 3.23853 3.24728 3.25602 3.27799 3.28341 3.29040 3.30226 3.32020 3.34790 3.36344 3.38170 3.40000 3.41387 3.47478 3.55509 3.62119 3.62702 3.65147 3.66586 3.67697 3.78202 3.80612 3.81322 3.82197 3.85082 3.87316 3.89708 3.90164 3.92051 3.93335 3.96488 3.98484 4.03991 4.05848 4.10840 4.13504 4.14891 4.15791 4.16541 4.20712 4.20982 4.39320 4.41922 4.44292 4.46191 4.48865 4.49769 4.51993 4.52542 4.53353 4.57441 4.58029 4.60354 4.61392 4.61815 4.63646 4.63979 4.64508 4.66308 4.69422 4.73767 4.74542 4.76821 4.78331 4.82509 4.83699 4.83918 4.84601 4.86759 4.88940 4.90886 4.91606 4.92576 4.93701 4.96306 4.98212 5.00801 5.01962 5.03434 5.06034 5.06239 5.07333 5.08889 5.09114 5.10578 5.11677 5.12542 5.13474 5.13723 5.14725 5.21275 5.21389 5.23586 5.24623 5.27706 5.29316 5.30931 5.31174 5.32453 5.32726 5.34907 5.36595 5.38047 5.41101 5.43654 5.44000 5.44685 5.45051 5.48395 5.49234 5.55927 5.58733 5.61375 5.64531 5.64978 5.66387 5.67658 5.72575 5.73074 5.79453 6.03241 6.25197 6.27729 6.32235 6.40221 6.41290 6.44161 6.50502 6.50895 6.51142 6.51688 6.53190 6.54026 6.54717 6.58006 6.60940 6.62209 6.65881 6.67617 6.74024 6.74699 6.77130 6.79315 6.81925 6.85818 6.86793 6.87462 6.88072 6.88718 6.89201 6.91394 6.93611 6.97287 7.01918 7.03696 7.09430 7.21291 7.22185 7.27805 7.31809 7.33458 7.56349 7.88471 7.91096 14.18463 14.19580 14.20098 14.20267 14.22114 14.22375 14.23946 14.24307 14.25100 14.26597 14.28198 14.29260 14.29955 14.31370 14.32219 14.34955 14.35406 14.46876 14.53225 14.53814 14.54171 14.54958 14.60194 14.67311 14.78264 14.80481 14.88633 14.90891 14.91068 14.94917 15.87370 19.19969 19.21125 19.21462 19.22337 19.24640 19.24940 19.26973 19.27811 19.35172 19.36909 19.40767 19.42178 19.47757 19.48323 19.50630 49.80873 49.82787 49.86319 49.87504 49.89606 49.97518 66.84926 66.92783 66.95128 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.228915 -0.404421 -0.476451 -0.414814 -0.837991 0.329873 0.642912 0.253381 0.330045 0.338500 -0.651453 0.241387 -0.590841 0.550505 0.476296 0.553134 -0.571249 0.272989 -0.498103 0.254373 -0.583235 0.278295 0.277952 1.00000 2.2498 0.7030 -0.2901 2.3749 25.8526 -36.5802 -54.8067 4.6642 0.2797 4.0595 47.6973 -14.7354 -32.9619 4.6642 0.2797 4.0595 206.2253 14.8958 -7.4129 -32.2708 24.8676 8.0784 5.2666 7.0678 25.2369 -10.3661 -168.6674 -386.5575 -240.9263 369.6265 117.0742 -39.1396 48.1579 -32.2334 8.8507 -257.2385 -460.9853 -113.4102 86.2069 -13.4093 -6.7736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF39 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441474 RMSD=6.584e-09 Dipole=0.9126075,0.1829628,-0.081838 Quadrupole=34.7159272,-19.3147842,-15.401143,-2.4038053,-6.3951454,7.4723769 PG=C01 [X(B1F3H13O6)] 0 -0.1793477276 -0.5894749128 -0.0234464561 0 -1.2384551165 -1.4779892454 -0.1946652812 0 -0.3374003793 0.5417414153 -0.8644461743 0 -0.0410553664 -0.1753227954 1.2903633188 0 1.0809400024 -1.3136219978 -0.4505206789 0 -1.7606040087 1.5291443298 -0.527535612 0 1.8884752808 -0.7502122524 -0.8902125473 0 6.133988212 -0.4620532714 -0.9292718253 0 -0.9549942667 1.1724636644 2.4150244974 0 -3.1882710571 -1.1761568021 -0.1580194454 0 2.9159965873 -0.0802328181 -1.4734484189 0 2.7436812277 0.7588420153 -1.9132753516 0 -2.5702850192 1.7261409109 -0.0043684105 0 -2.2596970756 1.8616160307 0.9724048062 0 3.8243738951 -0.0623712166 -1.0800550593 0 -3.1706270123 0.8876766398 -0.0585952993 0 -1.5813131568 1.9020345325 2.293593169 0 -1.9352079242 2.1694233079 3.1482542042 0 5.3749791488 -0.0785489101 -0.4764415615 0 5.6872801463 0.2414858949 0.3765633603 0 -3.8225792385 -0.450079156 -0.0561466781 0 -4.6584985657 -0.6979956775 -0.465526976 0 0.9183390641 -2.1447140564 -0.9145666317