Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 5H2O-BF3/ CONF16 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8458,.9966,-.0469;2.0673,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.045;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070964/Gau-14196.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070964/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 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 (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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0373 1.4761 0.989 0.9634 1.4764 1.7074 0.9642 0.9633 1.7068 1.0373 1.5017 0.965 0.9891 0.9643 0.9635 1.3922 1.3901 1.3922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.0315 104.3563 107.0004 104.129 99.7001 106.7429 109.2197 115.4832 115.4595 107.0233 104.4299 105.0329 99.6979 106.7167 104.1321 107.6259 110.7985 107.6296 110.1183 110.4749 110.1352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 178.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7406 178.7766 172.7115 180.939 178.3498 180.8443 178.3446 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -177.7509 49.5834 71.3122 -61.3535 95.4605 -157.383 -15.6036 91.5529 15.3746 -95.7411 -91.7824 157.102 -71.0595 177.9361 61.6131 -49.3912 175.0484 -64.5048 55.9651 -55.8417 64.6052 -174.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 542.9290178144 19 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= 258 RedAO= T EigKep= 2.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00169 0.00450 0.00570 0.00793 0.01124 0.01616 0.02267 0.02466 0.02583 0.02724 0.03017 0.03370 0.03898 0.04365 0.05026 0.05479 0.06405 0.06935 0.07195 0.07599 0.08776 0.09590 0.10599 0.11815 0.11886 0.12121 0.12612 0.14564 0.15164 0.15922 0.16244 0.20443 0.25015 0.25378 0.30479 0.38334 0.40926 0.42308 0.46129 0.46934 0.49608 0.50684 0.54444 0.54632 0.54778 0.54805 0.54839 0.55764 0.72898 0.94504 -6.02799183e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94024 2.89398 1.86442 1.82569 2.89420 3.33074 1.83480 1.82479 3.33017 1.94015 2.83127 1.82568 1.86444 1.83480 1.82480 2.66034 2.64218 2.66032 1.84592 1.79361 1.92228 1.83477 1.66757 1.95930 1.89627 2.00073 2.00047 1.92246 1.79324 1.84597 1.66783 1.95743 1.83467 1.87971 1.93410 1.87974 1.92396 1.92137 1.92402 3.11290 2.91494 3.11261 2.91518 3.17700 3.07567 3.17647 3.07647 2.74233 0.46251 0.78066 -1.49916 2.05545 -2.36293 0.07888 1.94368 -0.07637 -2.05294 -1.94151 2.36510 -0.78393 -2.74565 1.49597 -0.46574 3.07194 -1.10558 1.00018 -1.00063 1.10504 -3.07238 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00015 -0.00002 -0.00000 0.00015 0.00020 -0.00001 0.00000 0.00030 -0.00002 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00006 0.00007 -0.00004 0.00004 0.00022 -0.00027 -0.00007 0.00021 -0.00007 0.00017 -0.00026 -0.00020 -0.00032 0.00028 0.00001 0.00012 0.00011 -0.00002 0.00002 -0.00007 -0.00000 0.00003 0.00003 0.00000 -0.00018 0.00011 0.00001 0.00001 0.00004 -0.00028 -0.00000 -0.00022 -0.00038 -0.00001 -0.00042 -0.00005 -0.00029 -0.00024 -0.00014 -0.00009 -0.00029 -0.00008 -0.00029 -0.00007 0.00057 0.00056 0.00025 0.00024 0.00022 0.00022 0.00018 0.00005 0.00005 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00009 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00018 -0.00005 -0.00001 0.00012 0.00018 -0.00008 0.00007 0.00010 -0.00007 -0.00010 -0.00004 0.00007 0.00030 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00009 -0.00002 0.00002 -0.00006 0.00013 0.00012 0.00001 0.00022 0.00004 0.00031 0.00013 -0.00011 -0.00002 0.00001 0.00010 -0.00021 -0.00008 -0.00029 -0.00015 -0.00004 0.00009 0.00007 0.00021 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00007 -0.00001 0.00014 -0.00000 0.00000 0.00014 0.00011 -0.00001 0.00001 0.00030 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00001 0.00004 0.00003 -0.00032 -0.00008 0.00033 0.00011 0.00010 -0.00018 -0.00009 -0.00040 0.00017 -0.00003 0.00019 0.00041 -0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00000 0.00000 -0.00018 0.00020 -0.00001 0.00003 -0.00002 -0.00015 0.00012 -0.00022 -0.00016 0.00003 -0.00012 0.00008 -0.00040 -0.00026 -0.00012 0.00001 -0.00050 -0.00015 -0.00057 -0.00023 0.00052 0.00065 0.00032 0.00045 0.00020 0.00021 0.00019 0.00009 0.00010 0.00008 1.94022 2.89412 1.86441 1.82569 2.89434 3.33085 1.83479 1.82480 3.33047 1.94015 2.83126 1.82569 1.86443 1.83480 1.82481 2.66032 2.64224 2.66032 1.84596 1.79364 1.92196 1.83469 1.66790 1.95941 1.89636 2.00055 2.00037 1.92206 1.79341 1.84594 1.66802 1.95784 1.83465 1.87973 1.93406 1.87975 1.92397 1.92136 1.92402 3.11272 2.91514 3.11259 2.91521 3.17698 3.07551 3.17659 3.07625 2.74217 0.46254 0.78054 -1.49908 2.05506 -2.36319 0.07876 1.94370 -0.07687 -2.05309 -1.94209 2.36487 -0.78341 -2.74500 1.49630 -0.46529 3.07214 -1.10537 1.00037 -1.00054 1.10514 -3.07231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.001261 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.954065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0267 1.5314 0.9866 0.9661 1.5315 1.7626 0.9709 0.9656 1.7622 1.0267 1.4982 0.9661 0.9866 0.9709 0.9656 1.4078 1.3982 1.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7636 102.7662 110.1383 105.1244 95.5447 112.2598 108.6481 114.6336 114.6183 110.1488 102.745 105.7664 95.5596 112.1525 105.1188 107.6994 110.8157 107.7013 110.2347 110.0861 110.2383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 12 1 3 9 10 13 8 10 10 13 8 5 16 14 16 5 16 14 -1 -1 -1 -1 -2 -2 -2 178.356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0135 178.3393 167.0273 182.0286 176.2226 181.9985 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 157.1238 26.4998 44.7285 -85.8955 117.7687 -135.3859 4.5195 111.3649 -4.3756 -117.6247 -111.2405 135.5104 -44.916 -157.314 85.7129 -26.6851 176.0091 -63.3452 57.3062 -57.3316 63.3142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0167043462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8458,.9966,-.0469;2.0674,1.7781,.2307;2.8074,1.1778,-.034;-3.931,-.0069,-.5289;-3.3546,-.7798,-.542;2.1406,1.858,1.188;-4.1226,.1593,-1.4582;.0001,.4344,-.2577;.8455,.9965,-.0451;-2.0667,1.7807,.2245;-2.1408,1.8654,1.1829;-2.8081,1.181,-.0382;3.9288,-.0109,-.5286;3.3516,-.7834,-.5415;4.1183,.1566,-1.4583;-.0002,-.9637,.2904;1.1449,-1.6011,-.1797;-.0027,-.9489,1.6805;-1.1426,-1.6024,-.1841; 0.000000 3.028890 0.000000 3.657707 0.989003 0.000000 3.279956 6.304274 6.859665 0.000000 3.113653 6.044621 6.485408 0.964241 0.000000 3.344463 0.963408 1.549357 6.579536 6.336244 0.000000 3.664730 6.617262 7.147764 0.963300 1.520258 7.008231 0.000000 1.037330 2.513514 2.912691 3.965093 3.578957 2.949331 4.302707 0.000000 1.691268 1.476445 1.970315 4.904697 4.587253 1.984897 5.232556 1.037267 0.000000 1.476114 4.134015 4.918006 2.690517 2.966841 4.316869 3.112385 2.513253 3.027883 0.000000 1.985978 4.315399 5.141801 3.104934 3.383108 4.281397 3.716633 2.950663 3.343719 0.964974 0.000000 1.971002 4.919247 5.615530 1.706751 2.096983 5.143107 2.188199 2.914061 3.658264 0.989082 1.550667 0.000000 4.903425 2.691138 1.707409 7.859794 7.323840 3.104386 8.106634 3.963105 3.279558 6.302552 6.579456 6.859084 0.000000 4.585941 2.967630 2.097601 7.323892 6.706175 3.381481 7.588963 3.577142 3.113687 6.043039 6.336826 6.484920 0.964344 0.000000 5.228728 3.112597 2.188567 8.104438 7.586849 3.715995 8.240880 4.298604 3.662505 6.612322 7.005106 7.144320 0.963453 1.520493 0.000000 2.161412 3.434557 3.546007 4.127715 3.461017 3.653890 4.616596 1.501728 2.161094 3.436015 3.658189 3.548569 4.124983 3.458192 4.612491 0.000000 3.275405 3.526823 3.241539 5.331777 4.588119 3.850616 5.699102 2.336603 2.618267 4.681164 4.966708 4.835930 3.224982 2.381013 3.683158 1.392247 0.000000 2.734911 3.718060 3.919088 4.604381 4.025313 3.565854 5.296503 2.381222 2.735263 3.718930 3.569214 3.919286 4.606132 4.026883 5.296844 1.390139 2.280844 0.000000 2.619531 4.680200 4.832716 3.231033 2.386954 4.963563 3.688794 2.336633 3.275138 3.530723 3.858833 3.246969 5.326412 4.582202 5.691660 1.392216 2.287498 2.281053 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8462,1.0395,-.1027;2.0665,1.8229,.1739;2.8069,1.2231,-.0913;-3.931,.034,-.5837;-3.354,-.7385,-.5973;2.1401,1.9025,1.1312;-4.123,.2004,-1.5129;0,.4779,-.314;.8451,1.0405,-.1015;-2.0675,1.8226,.1694;-2.1413,1.907,1.1279;-2.8087,1.2226,-.0931;3.9288,.0353,-.5867;3.3521,-.7375,-.5995;4.1178,.2032,-1.5164;.0008,-.9204,.2337;1.1461,-1.5568,-.237;-.0011,-.906,1.6238;-1.1414,-1.5597,-.2405; 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1.6929912 0.6634175 0.5303322 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -7.59365861e-03 1.58445911e+00 -8.67082022e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.003224320 -0.002843887 -0.000150808 0.001247516 0.001898989 -0.001160260 0.000492152 -0.000153662 -0.000378227 -0.001169999 0.000889738 0.001520297 0.002917339 -0.003556771 0.000959367 0.000354426 0.001357406 0.003228460 -0.001668173 0.000916434 -0.003088057 0.000011892 0.001709016 -0.000829898 -0.003243995 -0.002881375 -0.000125897 -0.001367904 0.002046015 0.000371275 -0.000254941 0.001203707 0.001667867 -0.000436541 -0.000140215 -0.000333759 0.001142729 0.000863337 0.001392024 -0.002883118 -0.003467313 0.000953167 0.001626829 0.000884357 -0.002940515 0.000003485 0.006552699 -0.004309662 0.009173963 -0.003190483 -0.003297917 -0.000041973 0.001084861 0.009820431 -0.009128006 -0.003172853 -0.003297891 0.009820431 0.003010829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106851733955 -707.106852285152 -0.000000551197 -707.106852284858 0.000000000294 -707.106852291724 -0.000000006866 -707.106852291853 -0.000000000129 -707.106852292 5 7.048406587847e+02 -2.781542425368e+03 8.180223597070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT9122.900S Fri Apr 21 22:34:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.602719 -0.753894 0.444996 -0.624037 0.326877 0.325322 0.320134 -0.959141 0.602214 -0.754403 0.325632 0.445124 -0.623996 0.326879 0.320027 1.010671 -0.458173 -0.419229 -0.457722 -0.00000 -24.65680 -24.65680 -24.64885 -19.16805 -19.13821 -19.13821 -19.13541 -19.13540 -6.87428 -1.21208 -1.17023 -1.16464 -1.06813 -1.03222 -1.02868 -1.01755 -1.01488 -0.59820 -0.58658 -0.55237 -0.54730 -0.54248 -0.53695 -0.53339 -0.51032 -0.50540 -0.44034 -0.43296 -0.42945 -0.41940 -0.41645 -0.41014 -0.40369 -0.39569 -0.38786 -0.37973 -0.37160 -0.33993 -0.33715 -0.33243 -0.33225 -0.00395 0.01554 0.02703 0.03831 0.06902 0.07340 0.10448 0.10454 0.12289 0.12348 0.13191 0.14834 0.15193 0.15341 0.16387 0.16507 0.17290 0.17985 0.18509 0.18983 0.19174 0.21283 0.22187 0.23471 0.23640 0.24361 0.24637 0.25028 0.25889 0.27037 0.27592 0.27734 0.28236 0.29010 0.30956 0.31339 0.32165 0.32427 0.32825 0.35007 0.35490 0.37171 0.37487 0.37747 0.39663 0.44037 0.45023 0.48294 0.49052 0.50171 0.50347 0.51026 0.51679 0.53152 0.54270 0.54945 0.57422 0.58048 0.60327 0.64109 0.64724 0.66485 0.67772 0.75028 0.91757 0.94010 0.94241 0.95822 0.97468 0.97890 0.98643 1.00013 1.01178 1.01431 1.02981 1.07250 1.07548 1.08544 1.09310 1.09586 1.13528 1.22499 1.23589 1.24706 1.25623 1.28336 1.28937 1.31498 1.31766 1.33160 1.34789 1.36182 1.36416 1.37587 1.37724 1.38952 1.39039 1.39837 1.40725 1.43571 1.44703 1.46805 1.49602 1.50708 1.53671 1.56047 1.56735 1.58583 1.59221 1.62518 1.64015 1.70309 1.73343 1.73696 1.77078 1.80745 1.87093 1.93263 1.97287 2.00095 2.00923 2.01157 2.03060 2.04317 2.08681 2.18113 2.21186 2.26382 2.27567 2.30955 2.34265 2.36587 2.38326 2.40021 2.59307 2.59372 2.62825 2.64643 2.68309 2.68445 2.72303 2.74757 2.84312 2.86118 3.07584 3.08212 3.09206 3.10353 3.15671 3.15862 3.16274 3.18357 3.20120 3.25806 3.29157 3.30555 3.32289 3.32466 3.44445 3.60035 3.65204 3.69291 3.71236 3.76964 3.77017 3.78796 3.80416 3.80621 3.82947 3.83480 3.87082 3.88093 3.88983 3.90331 3.91050 3.91180 3.95750 3.96032 4.08122 4.23626 4.24968 4.37416 4.63984 4.65409 4.96912 4.99002 4.99078 5.00010 5.07257 5.34232 5.36652 5.39047 5.39514 5.52964 5.61394 5.61615 5.64469 5.64685 5.76156 6.28511 6.30089 6.35005 6.39430 6.40827 6.43888 6.46095 6.56909 6.68499 14.53107 49.85983 49.86668 49.88124 49.91197 49.94723 66.81339 66.82847 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594446 -0.737878 0.428865 -0.669045 0.335510 0.326237 0.326600 -0.906488 0.594247 -0.737923 0.326241 0.428886 -0.668965 0.335477 0.326514 0.940305 -0.426473 -0.390024 -0.426532 -0.00000 -1.20455616e-03 1.80348736e+00 -3.01133527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0031 4.5840 -0.7654 4.6475 -37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212 12.5893 -4.9988 -7.5905 0.0191 -0.0041 10.9212 0.0665 12.5277 -2.4904 0.0351 -7.3277 -51.8002 -0.0748 6.4581 24.7272 -0.0114 -1206.8239 -539.4119 -150.4067 0.2227 0.1226 0.1602 58.8564 -0.0264 17.2478 -358.7366 -277.6118 -107.9150 74.8557 0.0315 -0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1068523 9.384E-9 1.201E-5 9.3598102,-7.0673606,-2.2924496,-0.0092968,0.0177037,7.8202647 C01 [X(B1F3H10O5)] 0.0006865 1.8268615 0.0763291 0.000007009 0.000002785 0.000010241 0.000022784 0.000026551 -0.000006796 -0.000007920 -0.000013288 -0.000002593 0.000016663 -0.000001566 0.000016305 -0.000014848 -0.000013609 -0.000007166 -0.000013413 -0.000000235 -0.000005054 0.000002123 -0.000003592 -0.000006453 -0.000001735 -0.000037387 -0.000004707 0.000002216 0.000002864 0.000010284 -0.000018436 0.000014457 -0.000028355 0.000012006 -0.000003326 0.000002432 -0.000003135 0.000006771 0.000008390 -0.000000845 0.000016352 0.000002587 0.000006330 -0.000005994 -0.000001040 0.000001978 -0.000013355 -0.000001651 -0.000009484 0.000033134 0.000003930 0.000005907 -0.000010329 -0.000002484 0.000000603 0.000002048 0.000011460 -0.000007806 -0.000002280 0.000000670 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 5H2O-BF3/ CONF16 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; Optimization 5H2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0267 1.5314 0.9866 0.9661 1.5315 1.7626 0.9709 0.9656 1.7622 1.0267 1.4982 0.9661 0.9866 0.9709 0.9656 1.4078 1.3982 1.4078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7636 102.7662 110.1383 105.1244 95.5447 112.2598 108.6481 114.6336 114.6183 110.1488 102.745 105.7664 95.5596 112.1525 105.1188 107.6994 110.8157 107.7013 110.2347 110.0861 110.2383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 10 13 8 10 10 13 8 10 5 16 14 16 5 16 14 16 -1 -1 -1 -1 -2 -2 -2 -2 178.356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0135 178.3393 167.0273 182.0286 176.2226 181.9985 176.2689 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 157.1238 26.4998 44.7285 -85.8955 117.7687 -135.3859 4.5195 111.3649 -4.3756 -117.6247 -111.2405 135.5104 -44.916 -157.314 85.7129 -26.6851 176.0091 -63.3452 57.3062 -57.3316 63.3142 -176.0345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00050 0.00114 0.00140 0.00436 0.00485 0.00743 0.00779 0.00913 0.01116 0.01160 0.01164 0.01267 0.01598 0.02204 0.02300 0.02448 0.02747 0.03104 0.03120 0.03675 0.03923 0.04137 0.04381 0.04826 0.06360 0.06965 0.07540 0.07800 0.08259 0.08554 0.09669 0.09869 0.14292 0.17832 0.19268 0.27073 0.28171 0.32494 0.33482 0.35305 0.39297 0.45145 0.45157 0.49647 0.49724 0.52349 0.52355 0.52562 0.52565 0.68170 0.68372 Angle between quadratic step and forces= 71.64 degrees. 1 2 3 0.00118193 0.00000111 0.00000000 0.00000073 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.94024 2.89398 1.86442 1.82569 2.89420 3.33074 1.83480 1.82479 3.33017 1.94015 2.83127 1.82568 1.86444 1.83480 1.82480 2.66034 2.64218 2.66032 1.84592 1.79361 1.92228 1.83477 1.66757 1.95930 1.89627 2.00073 2.00047 1.92246 1.79324 1.84597 1.66783 1.95743 1.83467 1.87971 1.93410 1.87974 1.92396 1.92137 1.92402 3.11290 2.91494 3.11261 2.91518 3.17700 3.07567 3.17647 3.07647 2.74233 0.46251 0.78066 -1.49916 2.05545 -2.36293 0.07888 1.94368 -0.07637 -2.05294 -1.94151 2.36510 -0.78393 -2.74565 1.49597 -0.46574 3.07194 -1.10558 1.00018 -1.00063 1.10504 -3.07238 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00035 0.00003 0.00001 0.00017 -0.00031 -0.00001 0.00001 0.00030 0.00005 -0.00013 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00051 -0.00099 -0.00011 0.00076 -0.00018 -0.00001 -0.00005 0.00022 -0.00118 -0.00013 -0.00007 0.00049 0.00172 -0.00001 0.00004 0.00003 -0.00000 0.00002 -0.00006 -0.00003 -0.00007 0.00038 0.00012 0.00013 -0.00028 0.00034 0.00023 -0.00048 0.00141 0.00119 0.00204 0.00182 -0.00211 -0.00157 -0.00080 -0.00027 -0.00159 -0.00029 -0.00179 -0.00049 0.00114 0.00179 0.00127 0.00192 0.00002 0.00008 0.00006 0.00016 0.00023 0.00021 -0.00003 0.00035 0.00003 0.00001 0.00017 -0.00031 -0.00001 0.00001 0.00030 0.00005 -0.00013 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00051 -0.00099 -0.00011 0.00076 -0.00018 -0.00001 -0.00005 0.00022 -0.00118 -0.00013 -0.00007 0.00049 0.00172 -0.00001 0.00004 0.00003 -0.00000 0.00002 -0.00006 -0.00003 -0.00007 0.00038 0.00012 0.00013 -0.00028 0.00034 0.00023 -0.00048 0.00141 0.00119 0.00204 0.00182 -0.00211 -0.00157 -0.00080 -0.00027 -0.00159 -0.00029 -0.00179 -0.00049 0.00114 0.00179 0.00127 0.00192 0.00002 0.00008 0.00006 0.00016 0.00023 0.00021 1.94021 2.89433 1.86445 1.82570 2.89437 3.33043 1.83479 1.82481 3.33046 1.94020 2.83114 1.82570 1.86444 1.83479 1.82481 2.66038 2.64221 2.66037 1.84590 1.79310 1.92129 1.83466 1.66833 1.95912 1.89626 2.00069 2.00069 1.92128 1.79311 1.84590 1.66832 1.95915 1.83466 1.87975 1.93412 1.87974 1.92398 1.92131 1.92400 3.11283 2.91531 3.11273 2.91531 3.17671 3.07600 3.17670 3.07599 2.74374 0.46370 0.78270 -1.49734 2.05335 -2.36450 0.07808 1.94342 -0.07796 -2.05323 -1.94331 2.36461 -0.78279 -2.74385 1.49725 -0.46382 3.07195 -1.10550 1.00024 -1.00046 1.10527 -3.07217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000010 0.003749 0.001182 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.570287e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5801814497 19 19 19 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) -0.0174241073 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.064376 0.000000 3.644933 0.986608 0.000000 3.226395 6.212037 6.648059 0.000000 2.909248 5.768798 6.093417 0.970935 0.000000 3.333704 0.966115 1.557135 6.352200 6.005754 0.000000 3.810065 6.855221 7.314481 0.965638 1.537669 7.069951 0.000000 1.026728 2.557618 2.928474 3.854288 3.304661 3.042339 4.426702 0.000000 1.668045 1.531544 1.996701 4.765017 4.273600 2.073126 5.378659 1.026683 0.000000 1.531430 4.223176 4.951362 2.731344 2.910133 4.264956 3.240723 2.557544 3.064212 0.000000 2.073140 4.266248 5.021261 3.196580 3.471455 4.087444 3.829212 3.042501 3.334405 0.966106 0.000000 1.996337 4.951732 5.575050 1.762248 2.092577 5.021132 2.308073 2.928188 3.644928 0.986619 1.557166 0.000000 4.764806 2.731570 1.762552 7.369922 6.650829 3.197267 8.038361 3.854553 3.226830 6.211380 6.351255 6.647614 0.000000 4.273780 2.910447 2.093059 6.651312 5.874421 3.472725 7.288781 3.305176 2.909905 5.768705 6.005368 6.093474 0.970936 0.000000 5.378757 3.239474 2.307080 8.038731 7.288876 3.828250 8.641307 4.427115 3.810019 6.854918 7.069358 7.314343 0.965645 1.537618 0.000000 2.140389 3.455842 3.446221 3.724234 2.940147 3.861460 4.379569 1.498244 2.140180 3.456397 3.861251 3.447220 3.722406 2.938777 4.378228 0.000000 3.272502 3.547520 3.184549 5.016437 4.151678 4.134838 5.580506 2.347150 2.619063 4.725791 5.150236 4.796785 2.855006 1.917517 3.346545 1.407792 0.000000 2.712177 3.722247 3.675420 3.922715 3.300831 3.794491 4.766966 2.385055 2.711730 3.723614 3.794699 3.678556 3.917405 3.296699 4.762218 1.398181 2.301817 0.000000 2.619148 4.725511 4.796317 2.855383 1.917791 5.150200 3.346945 2.347171 3.272386 3.547941 4.133794 3.184734 5.015299 4.150896 5.580379 1.407783 2.307597 2.301859 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8345,1.1238,-.3663;2.1113,1.9224,-.0924;2.7871,1.215,.0348;-3.6855,-.2983,.1426;-2.9375,-.8685,-.0983;2.0432,2.3763,.7577;-4.3208,-.3985,-.5776;-.0006,.5662,-.5848;.8335,1.1241,-.3677;-2.1119,1.922,-.0898;-2.0442,2.374,.7614;-2.7879,1.2144,.0354;3.6844,-.2981,.1442;2.937,-.8685,-.0982;4.3205,-.3971,-.5756;.0004,-.8123,.0021;1.1539,-1.4736,-.4606;.002,-.7574,1.3992;-1.1537,-1.4742,-.458; 1.6929912 0.6634175 0.5303322 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852291841 -707.106852292 1 7.048406755554e+02 -2.781542428932e+03 8.180223465001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 1.22D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.05D+00 2.18D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.19D-02 2.15D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 6.88D-05 1.34D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.48D-07 5.39D-05. 32 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.94D-10 1.99D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 2.11D-13 4.57D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.30D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 323 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.484 0.003 70.314 0.002 1.629 63.085 71.678 0.003 65.820 0.003 2.726 61.389 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2456.700S Fri Apr 21 22:39:45 2023 -24.65680 -24.65680 -24.64885 -19.16805 -19.13822 -19.13821 -19.13541 -19.13540 -6.87428 -1.21208 -1.17023 -1.16464 -1.06813 -1.03222 -1.02868 -1.01755 -1.01488 -0.59820 -0.58658 -0.55237 -0.54730 -0.54248 -0.53695 -0.53339 -0.51032 -0.50540 -0.44034 -0.43296 -0.42945 -0.41940 -0.41645 -0.41014 -0.40369 -0.39569 -0.38786 -0.37973 -0.37160 -0.33993 -0.33715 -0.33243 -0.33225 -0.00395 0.01554 0.02703 0.03831 0.06902 0.07340 0.10448 0.10454 0.12289 0.12348 0.13191 0.14834 0.15193 0.15341 0.16387 0.16507 0.17290 0.17985 0.18509 0.18983 0.19174 0.21283 0.22187 0.23471 0.23640 0.24361 0.24637 0.25028 0.25889 0.27037 0.27592 0.27734 0.28236 0.29010 0.30956 0.31339 0.32165 0.32427 0.32825 0.35007 0.35490 0.37171 0.37487 0.37747 0.39663 0.44037 0.45023 0.48294 0.49052 0.50171 0.50347 0.51026 0.51679 0.53152 0.54270 0.54945 0.57422 0.58048 0.60327 0.64109 0.64724 0.66485 0.67772 0.75028 0.91757 0.94010 0.94241 0.95822 0.97468 0.97890 0.98643 1.00013 1.01178 1.01431 1.02981 1.07250 1.07548 1.08544 1.09310 1.09586 1.13528 1.22499 1.23589 1.24706 1.25623 1.28336 1.28937 1.31497 1.31766 1.33160 1.34789 1.36182 1.36416 1.37587 1.37724 1.38952 1.39039 1.39837 1.40725 1.43571 1.44703 1.46805 1.49602 1.50708 1.53671 1.56047 1.56735 1.58583 1.59221 1.62518 1.64015 1.70309 1.73343 1.73696 1.77078 1.80745 1.87093 1.93263 1.97287 2.00095 2.00923 2.01157 2.03060 2.04317 2.08681 2.18113 2.21186 2.26382 2.27567 2.30955 2.34265 2.36587 2.38326 2.40021 2.59307 2.59372 2.62825 2.64643 2.68309 2.68445 2.72303 2.74757 2.84312 2.86118 3.07584 3.08212 3.09206 3.10353 3.15671 3.15862 3.16274 3.18357 3.20120 3.25806 3.29157 3.30555 3.32289 3.32466 3.44445 3.60035 3.65204 3.69291 3.71236 3.76964 3.77017 3.78796 3.80416 3.80621 3.82947 3.83480 3.87082 3.88093 3.88983 3.90331 3.91050 3.91180 3.95750 3.96032 4.08122 4.23626 4.24968 4.37416 4.63984 4.65409 4.96911 4.99002 4.99078 5.00009 5.07257 5.34232 5.36652 5.39047 5.39514 5.52964 5.61394 5.61615 5.64469 5.64685 5.76156 6.28511 6.30089 6.35005 6.39430 6.40827 6.43888 6.46095 6.56909 6.68499 14.53107 49.85983 49.86668 49.88124 49.91197 49.94723 66.81339 66.82848 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594446 -0.737880 0.428866 -0.669044 0.335510 0.326238 0.326600 -0.906487 0.594247 -0.737924 0.326241 0.428887 -0.668964 0.335477 0.326514 0.940305 -0.426473 -0.390024 -0.426532 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.017223 -0.006935 0.282206 0.017203 -0.006974 0.940305 -0.426473 -0.390024 -0.426532 -0.00000 -1.20483500e-03 1.80348644e+00 -3.01130476e-01 7.64836177e+01 2.60905635e-03 7.03143639e+01 1.85675412e-03 1.62905196e+00 6.30849670e+01 -17.5741 -12.9459 -9.4172 -0.0013 0.0009 0.0009 31.2468 32.4488 37.4068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1078 31.6431 34.4335 70.1144 84.1416 105.0031 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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) 0 1-A -707.1068523 9.338E-9 1.203E-5 0.1349171 0.151279 -706.9555733 -706.9546291 -707.0164065 9.3598175,-7.0673734,-2.2924442,-0.0092985,0.0177012,7.820267 C01 [X(B1F3H10O5)] 0.0006862 1.82686 0.0763319 1.3030219 -0.5529456 -0.2881159 -0.5532541 0.6406095 0.1516345 -0.3190076 0.1681534 0.5062628 -1.2647718 -0.06094 -0.0157304 -0.0981 -1.1055215 -0.1428699 -0.0667289 -0.1273359 -0.6536639 0.6490384 -0.3088329 -0.08924 -0.312942 0.8324964 0.0846024 -0.1110505 0.1021556 0.3632762 -0.972325 -0.1352659 0.0110862 -0.1451092 -1.010781 0.0454578 0.0218686 0.0264132 -0.6250096 0.6595164 -0.0469281 -0.0432482 -0.055931 0.4293838 -0.0326635 -0.0439147 -0.0436017 0.339891 0.3849287 0.0194967 -0.0420264 0.0291902 0.4273732 0.0327113 -0.0091266 -0.0068525 0.3217507 0.4090162 0.0195247 -0.0093681 -0.0031362 0.4114656 -0.0473689 -0.0482202 -0.0263737 0.3121497 -1.6013159 0.0003825 -0.0002606 0.00026 -1.537462 -0.0742025 -0.0001285 -0.075504 -0.7723134 1.3041726 0.5516016 0.2886552 0.5519933 0.638642 0.1513868 0.3194932 0.1677527 0.5065429 -1.264627 0.0614646 0.0145475 0.0987585 -1.1056165 -0.1437044 0.0655518 -0.1283909 -0.6541398 0.3847071 -0.0194203 0.042193 -0.0291327 0.4274802 0.0328493 0.0091691 -0.0066826 0.3219372 0.650369 0.3090001 0.090506 0.3131209 0.8308694 0.0858168 0.1123559 0.1033843 0.3639998 -0.9714767 0.1349681 -0.0121442 0.1448657 -1.0117885 0.045858 -0.0229674 0.0267192 -0.624864 0.6596597 0.0466043 0.0440386 0.0555161 0.42922 -0.0325441 0.0448104 -0.0433939 0.3400443 0.408806 -0.0194727 0.0095672 0.0031043 0.4116813 -0.0472142 0.0484122 -0.0263583 0.3122386 2.3406274 -0.0000124 0.0001788 0.0000556 2.4052445 0.0187018 0.0000235 -0.0663954 2.2627251 -1.2396542 0.211417 0.2194758 0.2240098 -0.7253104 -0.1296961 0.2191663 -0.1129931 -0.6908235 -0.5992678 0.0000145 -0.0000629 0.0000305 -0.6631276 0.1305744 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5801814497 19 19 19 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) -0.0174241073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064376 0.000000 3.644933 0.986608 0.000000 3.226395 6.212037 6.648059 0.000000 2.909248 5.768798 6.093417 0.970935 0.000000 3.333704 0.966115 1.557135 6.352200 6.005754 0.000000 3.810065 6.855221 7.314481 0.965638 1.537669 7.069951 0.000000 1.026728 2.557618 2.928474 3.854288 3.304661 3.042339 4.426702 0.000000 1.668045 1.531544 1.996701 4.765017 4.273600 2.073126 5.378659 1.026683 0.000000 1.531430 4.223176 4.951362 2.731344 2.910133 4.264956 3.240723 2.557544 3.064212 0.000000 2.073140 4.266248 5.021261 3.196580 3.471455 4.087444 3.829212 3.042501 3.334405 0.966106 0.000000 1.996337 4.951732 5.575050 1.762248 2.092577 5.021132 2.308073 2.928188 3.644928 0.986619 1.557166 0.000000 4.764806 2.731570 1.762552 7.369922 6.650829 3.197267 8.038361 3.854553 3.226830 6.211380 6.351255 6.647614 0.000000 4.273780 2.910447 2.093059 6.651312 5.874421 3.472725 7.288781 3.305176 2.909905 5.768705 6.005368 6.093474 0.970936 0.000000 5.378757 3.239474 2.307080 8.038731 7.288876 3.828250 8.641307 4.427115 3.810019 6.854918 7.069358 7.314343 0.965645 1.537618 0.000000 2.140389 3.455842 3.446221 3.724234 2.940147 3.861460 4.379569 1.498244 2.140180 3.456397 3.861251 3.447220 3.722406 2.938777 4.378228 0.000000 3.272502 3.547520 3.184549 5.016437 4.151678 4.134838 5.580506 2.347150 2.619063 4.725791 5.150236 4.796785 2.855006 1.917517 3.346545 1.407792 0.000000 2.712177 3.722247 3.675420 3.922715 3.300831 3.794491 4.766966 2.385055 2.711730 3.723614 3.794699 3.678556 3.917405 3.296699 4.762218 1.398181 2.301817 0.000000 2.619148 4.725511 4.796317 2.855383 1.917791 5.150200 3.346945 2.347171 3.272386 3.547941 4.133794 3.184734 5.015299 4.150896 5.580379 1.407783 2.307597 2.301859 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8345,1.1238,-.3663;2.1113,1.9224,-.0924;2.7871,1.215,.0348;-3.6855,-.2983,.1426;-2.9375,-.8685,-.0983;2.0432,2.3763,.7577;-4.3208,-.3985,-.5776;-.0006,.5662,-.5848;.8335,1.1241,-.3677;-2.1119,1.922,-.0898;-2.0442,2.374,.7614;-2.7879,1.2144,.0354;3.6844,-.2981,.1442;2.937,-.8685,-.0982;4.3205,-.3971,-.5756;.0004,-.8123,.0021;1.1539,-1.4736,-.4606;.002,-.7574,1.3992;-1.1537,-1.4742,-.458; 1.6929912 0.6634175 0.5303322 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852291840 -707.106852291834 0.000000000006 -707.106852292 2 7.048406648013e+02 -2.781542409894e+03 8.180223382162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT80.500S Fri Apr 21 22:39:56 2023 -24.65680 -24.65680 -24.64885 -19.16805 -19.13821 -19.13821 -19.13541 -19.13540 -6.87428 -1.21208 -1.17023 -1.16464 -1.06813 -1.03222 -1.02868 -1.01755 -1.01488 -0.59820 -0.58658 -0.55237 -0.54730 -0.54248 -0.53695 -0.53339 -0.51032 -0.50540 -0.44034 -0.43296 -0.42945 -0.41940 -0.41645 -0.41014 -0.40369 -0.39569 -0.38786 -0.37973 -0.37160 -0.33993 -0.33715 -0.33243 -0.33225 -0.00395 0.01554 0.02703 0.03831 0.06902 0.07340 0.10448 0.10454 0.12289 0.12348 0.13191 0.14834 0.15193 0.15341 0.16387 0.16507 0.17290 0.17985 0.18509 0.18983 0.19174 0.21283 0.22187 0.23471 0.23640 0.24361 0.24637 0.25028 0.25889 0.27037 0.27592 0.27734 0.28236 0.29010 0.30956 0.31339 0.32165 0.32427 0.32825 0.35007 0.35490 0.37171 0.37487 0.37747 0.39663 0.44037 0.45023 0.48294 0.49052 0.50171 0.50347 0.51026 0.51679 0.53152 0.54270 0.54945 0.57422 0.58048 0.60327 0.64109 0.64724 0.66485 0.67772 0.75028 0.91757 0.94010 0.94241 0.95822 0.97468 0.97890 0.98643 1.00013 1.01178 1.01431 1.02981 1.07250 1.07548 1.08544 1.09310 1.09586 1.13528 1.22499 1.23589 1.24706 1.25623 1.28336 1.28937 1.31497 1.31766 1.33160 1.34789 1.36182 1.36416 1.37587 1.37724 1.38952 1.39039 1.39837 1.40725 1.43571 1.44703 1.46805 1.49602 1.50708 1.53671 1.56047 1.56735 1.58583 1.59221 1.62518 1.64015 1.70309 1.73343 1.73696 1.77078 1.80745 1.87093 1.93263 1.97287 2.00095 2.00923 2.01157 2.03060 2.04317 2.08681 2.18113 2.21186 2.26382 2.27567 2.30955 2.34265 2.36587 2.38326 2.40021 2.59307 2.59372 2.62825 2.64643 2.68309 2.68445 2.72303 2.74757 2.84312 2.86118 3.07584 3.08212 3.09206 3.10353 3.15671 3.15862 3.16274 3.18357 3.20120 3.25806 3.29157 3.30555 3.32289 3.32466 3.44445 3.60035 3.65204 3.69291 3.71236 3.76964 3.77017 3.78796 3.80416 3.80621 3.82947 3.83480 3.87082 3.88093 3.88983 3.90331 3.91050 3.91180 3.95750 3.96032 4.08122 4.23626 4.24968 4.37416 4.63984 4.65409 4.96911 4.99002 4.99078 5.00010 5.07257 5.34232 5.36652 5.39047 5.39514 5.52964 5.61394 5.61615 5.64469 5.64685 5.76156 6.28511 6.30089 6.35005 6.39430 6.40827 6.43888 6.46095 6.56909 6.68499 14.53107 49.85983 49.86668 49.88124 49.91197 49.94723 66.81339 66.82848 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594446 -0.737879 0.428865 -0.669045 0.335510 0.326237 0.326600 -0.906488 0.594247 -0.737924 0.326241 0.428886 -0.668964 0.335477 0.326514 0.940305 -0.426473 -0.390024 -0.426532 -0.00000 -0.0031 4.5840 -0.7654 4.6475 -37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212 12.5893 -4.9988 -7.5905 0.0191 -0.0041 10.9212 0.0665 12.5277 -2.4904 0.0351 -7.3277 -51.8002 -0.0748 6.4581 24.7272 -0.0114 -1206.8238 -539.4118 -150.4067 0.2227 0.1226 0.1602 58.8564 -0.0264 17.2478 -358.7366 -277.6118 -107.9150 74.8557 0.0315 -0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068523 RMSD=9.306e-09 Dipole=0.0006864,1.8268611,0.07633 Quadrupole=9.3598123,-7.0673651,-2.2924472,-0.0092974,0.0177027,7.8202653 PG=C01 [X(B1F3H10O5)] 0 -0.8338548718 1.1511362388 -0.2247128392 0 2.1123601177 1.8731225117 0.2099778083 0 2.7874689867 1.1539543316 0.1894649611 0 -3.6865948042 -0.342259485 -0.0215606845 0 -2.9388191106 -0.851501887 -0.3740079815 0 2.043868386 2.1425014456 1.1352463112 0 -4.3212944289 -0.2914390253 -0.7475293155 0 -0.0001545069 0.6495433808 -0.5526145845 0 0.834189451 1.1499374401 -0.2246595899 0 -2.110813742 1.8767439467 0.2090481332 0 -2.0435755794 2.1438739168 1.1350513399 0 -2.7875769213 1.1592112212 0.1854892568 0 3.6833191475 -0.3502447071 -0.0140737788 0 2.935596509 -0.8577370977 -0.3691509856 0 4.3200039149 -0.299712714 -0.7383311894 0 -0.0009799879 -0.8202104871 -0.2618251814 0 1.1523532105 -1.3734681033 -0.8497089529 0 -0.0007331084 -1.0539682638 1.116676521 0 -1.1552434237 -1.3721022889 -0.8491447177 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.5801814497 19 19 19 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) -0.0174241073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064376 0.000000 3.644933 0.986608 0.000000 3.226395 6.212037 6.648059 0.000000 2.909248 5.768798 6.093417 0.970935 0.000000 3.333704 0.966115 1.557135 6.352200 6.005754 0.000000 3.810065 6.855221 7.314481 0.965638 1.537669 7.069951 0.000000 1.026728 2.557618 2.928474 3.854288 3.304661 3.042339 4.426702 0.000000 1.668045 1.531544 1.996701 4.765017 4.273600 2.073126 5.378659 1.026683 0.000000 1.531430 4.223176 4.951362 2.731344 2.910133 4.264956 3.240723 2.557544 3.064212 0.000000 2.073140 4.266248 5.021261 3.196580 3.471455 4.087444 3.829212 3.042501 3.334405 0.966106 0.000000 1.996337 4.951732 5.575050 1.762248 2.092577 5.021132 2.308073 2.928188 3.644928 0.986619 1.557166 0.000000 4.764806 2.731570 1.762552 7.369922 6.650829 3.197267 8.038361 3.854553 3.226830 6.211380 6.351255 6.647614 0.000000 4.273780 2.910447 2.093059 6.651312 5.874421 3.472725 7.288781 3.305176 2.909905 5.768705 6.005368 6.093474 0.970936 0.000000 5.378757 3.239474 2.307080 8.038731 7.288876 3.828250 8.641307 4.427115 3.810019 6.854918 7.069358 7.314343 0.965645 1.537618 0.000000 2.140389 3.455842 3.446221 3.724234 2.940147 3.861460 4.379569 1.498244 2.140180 3.456397 3.861251 3.447220 3.722406 2.938777 4.378228 0.000000 3.272502 3.547520 3.184549 5.016437 4.151678 4.134838 5.580506 2.347150 2.619063 4.725791 5.150236 4.796785 2.855006 1.917517 3.346545 1.407792 0.000000 2.712177 3.722247 3.675420 3.922715 3.300831 3.794491 4.766966 2.385055 2.711730 3.723614 3.794699 3.678556 3.917405 3.296699 4.762218 1.398181 2.301817 0.000000 2.619148 4.725511 4.796317 2.855383 1.917791 5.150200 3.346945 2.347171 3.272386 3.547941 4.133794 3.184734 5.015299 4.150896 5.580379 1.407783 2.307597 2.301859 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8345,1.1238,-.3663;2.1113,1.9224,-.0924;2.7871,1.215,.0348;-3.6855,-.2983,.1426;-2.9375,-.8685,-.0983;2.0432,2.3763,.7577;-4.3208,-.3985,-.5776;-.0006,.5662,-.5848;.8335,1.1241,-.3677;-2.1119,1.922,-.0898;-2.0442,2.374,.7614;-2.7879,1.2144,.0354;3.6844,-.2981,.1442;2.937,-.8685,-.0982;4.3205,-.3971,-.5756;.0004,-.8123,.0021;1.1539,-1.4736,-.4606;.002,-.7574,1.3992;-1.1537,-1.4742,-.458; 1.6929912 0.6634175 0.5303322 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= 258 RedAO= T EigKep= 2.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106852291840 -707.106852291832 0.000000000009 -707.106852292 2 7.048406648013e+02 -2.781542409894e+03 8.180223382162e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. 1 Singlet-A 8.0448 154.12 0.0222 0.000 40 43 0.32005 41 42 0.61891 -706.811210182 2 Singlet-A 8.0528 153.96 0.1299 0.000 40 42 0.61999 41 43 0.31733 3 Singlet-A 8.1650 151.85 0.0960 0.000 38 43 -0.16441 39 42 0.65932 39 44 0.11922 4 Singlet-A 8.2430 150.41 0.0221 0.000 38 42 0.66326 38 44 0.10233 39 43 -0.18973 5 Singlet-A 8.7632 141.48 0.0254 0.000 40 42 -0.33150 40 44 -0.10086 40 46 -0.11709 41 43 0.59689 6 Singlet-A 8.7667 141.43 0.0012 0.000 39 42 0.10035 40 43 0.59500 41 42 -0.32386 41 46 -0.11586 7 Singlet-A 8.9006 139.30 0.0044 0.000 37 42 -0.23231 38 42 0.19643 39 43 0.61997 8 Singlet-A 8.9819 138.04 0.0002 0.000 38 43 0.66269 39 42 0.18374 9 Singlet-A 9.1182 135.97 0.0000 0.000 38 43 0.14097 39 44 0.22221 41 44 0.63023 10 Singlet-A 9.1221 135.92 0.0355 0.000 37 42 0.44829 38 44 0.21084 39 43 0.23786 40 44 -0.42784 11 Singlet-A 9.1499 135.50 0.0030 0.000 37 42 0.42958 40 44 0.52346 41 43 0.10153 12 Singlet-A 9.1973 134.80 0.0107 0.000 39 42 -0.10175 39 44 0.63889 41 44 -0.23554 13 Singlet-A 9.2713 133.73 0.0042 0.000 37 42 -0.23015 38 42 -0.11152 38 44 0.63911 14 Singlet-A 9.3479 132.63 0.0000 0.000 36 42 0.69075 15 Singlet-A 9.4446 131.28 0.0005 0.000 41 45 0.69083 16 Singlet-A 9.4509 131.19 0.0007 0.000 40 45 0.69509 17 Singlet-A 9.5513 129.81 0.0053 0.000 39 45 0.69582 18 Singlet-A 9.5770 129.46 0.0074 0.000 34 43 0.14060 35 42 0.66357 19 Singlet-A 9.6025 129.12 0.0028 0.000 38 45 0.69710 20 Singlet-A 9.7389 127.31 0.0220 0.000 34 42 0.59920 35 43 0.24374 36 43 -0.18532 PT2069.199S Fri Apr 21 22:44:15 2023 -24.65680 -24.65680 -24.64885 -19.16805 -19.13821 -19.13821 -19.13541 -19.13540 -6.87428 -1.21208 -1.17023 -1.16464 -1.06813 -1.03222 -1.02868 -1.01755 -1.01488 -0.59820 -0.58658 -0.55237 -0.54730 -0.54248 -0.53695 -0.53339 -0.51032 -0.50540 -0.44034 -0.43296 -0.42945 -0.41940 -0.41645 -0.41014 -0.40369 -0.39569 -0.38786 -0.37973 -0.37160 -0.33993 -0.33715 -0.33243 -0.33225 -0.00395 0.01554 0.02703 0.03831 0.06902 0.07340 0.10448 0.10454 0.12289 0.12348 0.13191 0.14834 0.15193 0.15341 0.16387 0.16507 0.17290 0.17985 0.18509 0.18983 0.19174 0.21283 0.22187 0.23471 0.23640 0.24361 0.24637 0.25028 0.25889 0.27037 0.27592 0.27734 0.28236 0.29010 0.30956 0.31339 0.32165 0.32427 0.32825 0.35007 0.35490 0.37171 0.37487 0.37747 0.39663 0.44037 0.45023 0.48294 0.49052 0.50171 0.50347 0.51026 0.51679 0.53152 0.54270 0.54945 0.57422 0.58048 0.60327 0.64109 0.64724 0.66485 0.67772 0.75028 0.91757 0.94010 0.94241 0.95822 0.97468 0.97890 0.98643 1.00013 1.01178 1.01431 1.02981 1.07250 1.07548 1.08544 1.09310 1.09586 1.13528 1.22499 1.23589 1.24706 1.25623 1.28336 1.28937 1.31497 1.31766 1.33160 1.34789 1.36182 1.36416 1.37587 1.37724 1.38952 1.39039 1.39837 1.40725 1.43571 1.44703 1.46805 1.49602 1.50708 1.53671 1.56047 1.56735 1.58583 1.59221 1.62518 1.64015 1.70309 1.73343 1.73696 1.77078 1.80745 1.87093 1.93263 1.97287 2.00095 2.00923 2.01157 2.03060 2.04317 2.08681 2.18113 2.21186 2.26382 2.27567 2.30955 2.34265 2.36587 2.38326 2.40021 2.59307 2.59372 2.62825 2.64643 2.68309 2.68445 2.72303 2.74757 2.84312 2.86118 3.07584 3.08212 3.09206 3.10353 3.15671 3.15862 3.16274 3.18357 3.20120 3.25806 3.29157 3.30555 3.32289 3.32466 3.44445 3.60035 3.65204 3.69291 3.71236 3.76964 3.77017 3.78796 3.80416 3.80621 3.82947 3.83480 3.87082 3.88093 3.88983 3.90331 3.91050 3.91180 3.95750 3.96032 4.08122 4.23626 4.24968 4.37416 4.63984 4.65409 4.96911 4.99002 4.99078 5.00010 5.07257 5.34232 5.36652 5.39047 5.39514 5.52964 5.61394 5.61615 5.64469 5.64685 5.76156 6.28511 6.30089 6.35005 6.39430 6.40827 6.43888 6.46095 6.56909 6.68499 14.53107 49.85983 49.86668 49.88124 49.91197 49.94723 66.81339 66.82848 66.84150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.594446 -0.737879 0.428865 -0.669045 0.335510 0.326237 0.326600 -0.906488 0.594247 -0.737924 0.326241 0.428886 -0.668964 0.335477 0.326514 0.940305 -0.426473 -0.390024 -0.426532 -0.00000 -0.0031 4.5840 -0.7654 4.6475 -37.4960 -55.0841 -57.6758 0.0191 -0.0041 10.9212 12.5893 -4.9988 -7.5905 0.0191 -0.0041 10.9212 0.0665 12.5277 -2.4904 0.0351 -7.3277 -51.8002 -0.0748 6.4581 24.7272 -0.0114 -1206.8238 -539.4118 -150.4067 0.2227 0.1226 0.1602 58.8564 -0.0264 17.2478 -358.7366 -277.6118 -107.9150 74.8557 0.0315 -0.0380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1068523 RMSD=9.306e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8338548718 1.1511362388 -0.2247128392 0 2.1123601177 1.8731225117 0.2099778083 0 2.7874689867 1.1539543316 0.1894649611 0 -3.6865948042 -0.342259485 -0.0215606845 0 -2.9388191106 -0.851501887 -0.3740079815 0 2.043868386 2.1425014456 1.1352463112 0 -4.3212944289 -0.2914390253 -0.7475293155 0 -0.0001545069 0.6495433808 -0.5526145845 0 0.834189451 1.1499374401 -0.2246595899 0 -2.110813742 1.8767439467 0.2090481332 0 -2.0435755794 2.1438739168 1.1350513399 0 -2.7875769213 1.1592112212 0.1854892568 0 3.6833191475 -0.3502447071 -0.0140737788 0 2.935596509 -0.8577370977 -0.3691509856 0 4.3200039149 -0.299712714 -0.7383311894 0 -0.0009799879 -0.8202104871 -0.2618251814 0 1.1523532105 -1.3734681033 -0.8497089529 0 -0.0007331084 -1.0539682638 1.116676521 0 -1.1552434237 -1.3721022889 -0.8491447177 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8339,1.1511,-.2247;2.1124,1.8731,.21;2.7875,1.154,.1895;-3.6866,-.3423,-.0216;-2.9388,-.8515,-.374;2.0439,2.1425,1.1352;-4.3213,-.2914,-.7475;-.0002,.6495,-.5526;.8342,1.1499,-.2247;-2.1108,1.8767,.209;-2.0436,2.1439,1.1351;-2.7876,1.1592,.1855;3.6833,-.3502,-.0141;2.9356,-.8577,-.3692;4.32,-.2997,-.7383;-.001,-.8202,-.2618;1.1524,-1.3735,-.8497;-.0007,-1.054,1.1167;-1.1552,-1.3721,-.8491; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 551.5801814497 19 19 19 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) -0.0174241073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.064376 0.000000 3.644933 0.986608 0.000000 3.226395 6.212037 6.648059 0.000000 2.909248 5.768798 6.093417 0.970935 0.000000 3.333704 0.966115 1.557135 6.352200 6.005754 0.000000 3.810065 6.855221 7.314481 0.965638 1.537669 7.069951 0.000000 1.026728 2.557618 2.928474 3.854288 3.304661 3.042339 4.426702 0.000000 1.668045 1.531544 1.996701 4.765017 4.273600 2.073126 5.378659 1.026683 0.000000 1.531430 4.223176 4.951362 2.731344 2.910133 4.264956 3.240723 2.557544 3.064212 0.000000 2.073140 4.266248 5.021261 3.196580 3.471455 4.087444 3.829212 3.042501 3.334405 0.966106 0.000000 1.996337 4.951732 5.575050 1.762248 2.092577 5.021132 2.308073 2.928188 3.644928 0.986619 1.557166 0.000000 4.764806 2.731570 1.762552 7.369922 6.650829 3.197267 8.038361 3.854553 3.226830 6.211380 6.351255 6.647614 0.000000 4.273780 2.910447 2.093059 6.651312 5.874421 3.472725 7.288781 3.305176 2.909905 5.768705 6.005368 6.093474 0.970936 0.000000 5.378757 3.239474 2.307080 8.038731 7.288876 3.828250 8.641307 4.427115 3.810019 6.854918 7.069358 7.314343 0.965645 1.537618 0.000000 2.140389 3.455842 3.446221 3.724234 2.940147 3.861460 4.379569 1.498244 2.140180 3.456397 3.861251 3.447220 3.722406 2.938777 4.378228 0.000000 3.272502 3.547520 3.184549 5.016437 4.151678 4.134838 5.580506 2.347150 2.619063 4.725791 5.150236 4.796785 2.855006 1.917517 3.346545 1.407792 0.000000 2.712177 3.722247 3.675420 3.922715 3.300831 3.794491 4.766966 2.385055 2.711730 3.723614 3.794699 3.678556 3.917405 3.296699 4.762218 1.398181 2.301817 0.000000 2.619148 4.725511 4.796317 2.855383 1.917791 5.150200 3.346945 2.347171 3.272386 3.547941 4.133794 3.184734 5.015299 4.150896 5.580379 1.407783 2.307597 2.301859 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8345,1.1238,-.3663;2.1113,1.9224,-.0924;2.7871,1.215,.0348;-3.6855,-.2983,.1426;-2.9375,-.8685,-.0983;2.0432,2.3763,.7577;-4.3208,-.3985,-.5776;-.0006,.5662,-.5848;.8335,1.1241,-.3677;-2.1119,1.922,-.0898;-2.0442,2.374,.7614;-2.7879,1.2144,.0354;3.6844,-.2981,.1442;2.937,-.8685,-.0982;4.3205,-.3971,-.5756;.0004,-.8123,.0021;1.1539,-1.4736,-.4606;.002,-.7574,1.3992;-1.1537,-1.4742,-.458; 1.6929912 0.6634175 0.5303322 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= 441 RedAO= T EigKep= 5.49D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.110650599956 -707.126728116759 -0.016077516802 -707.143069720063 -0.016341603304 -707.143201180790 -0.000131460727 -707.143210578212 -0.000009397422 -707.143211362681 -0.000000784470 -707.143211395028 -0.000000032347 -707.143211403592 -0.000000008564 -707.143211403601 -0.000000000010 -707.143211403661 -0.000000000060 -707.143211404 10 7.047368441542e+02 -2.781736033136e+03 8.182834229934e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1010.900S Fri Apr 21 22:46:22 2023 -24.65486 -24.65486 -24.64673 -19.16585 -19.13782 -19.13782 -19.13511 -19.13510 -6.86365 -1.20812 -1.16705 -1.16132 -1.06579 -1.03103 -1.02736 -1.01630 -1.01353 -0.59467 -0.58429 -0.55052 -0.54591 -0.54068 -0.53563 -0.53064 -0.50739 -0.50259 -0.43967 -0.43157 -0.42841 -0.41880 -0.41586 -0.40953 -0.40285 -0.39559 -0.38747 -0.37895 -0.37100 -0.33983 -0.33708 -0.33266 -0.33246 -0.00456 0.01498 0.02632 0.03753 0.06731 0.07149 0.09892 0.10214 0.11942 0.12008 0.12910 0.14714 0.15104 0.15142 0.15956 0.16302 0.16887 0.17513 0.18203 0.18607 0.18959 0.20279 0.20948 0.23015 0.23310 0.23947 0.24302 0.24831 0.25216 0.25489 0.26105 0.26753 0.27700 0.27834 0.29145 0.29359 0.30354 0.30860 0.32338 0.34178 0.35151 0.36388 0.36689 0.37176 0.38572 0.38740 0.42464 0.42627 0.43637 0.45989 0.46319 0.47269 0.48324 0.49219 0.49928 0.52032 0.52641 0.52956 0.53366 0.56021 0.58140 0.58778 0.59312 0.61759 0.62123 0.64276 0.65463 0.66307 0.67674 0.68385 0.70156 0.71972 0.72692 0.73759 0.75655 0.75753 0.77743 0.79087 0.80312 0.81642 0.82010 0.82169 0.85070 0.85789 0.86874 0.91227 0.91673 0.93652 0.93913 0.95226 0.95622 0.97098 0.99103 0.99633 1.00043 1.01695 1.02426 1.04026 1.05161 1.05755 1.07275 1.07974 1.09483 1.10211 1.12153 1.12490 1.14370 1.15144 1.15547 1.16581 1.17965 1.19795 1.20062 1.21938 1.22515 1.24401 1.24817 1.26321 1.28923 1.29640 1.30038 1.30919 1.31644 1.31765 1.32636 1.33404 1.36182 1.36984 1.37512 1.39609 1.39744 1.42157 1.42789 1.44014 1.44957 1.45724 1.50036 1.50964 1.53135 1.53947 1.55206 1.57549 1.57998 1.60111 1.60726 1.60737 1.61140 1.62853 1.66562 1.66673 1.67131 1.68897 1.70749 1.73134 1.76541 1.77404 1.77813 1.79325 1.81478 1.85973 1.86469 1.88951 2.00719 2.00784 2.04123 2.08305 2.08857 2.14997 2.16452 2.19195 2.24805 2.27887 2.28697 2.32038 2.35464 2.41809 2.52817 2.55359 2.61433 2.62752 2.66736 2.72935 2.74992 2.76537 2.77668 2.78033 2.78226 2.79820 2.82313 2.85556 2.85670 2.95928 3.04754 3.11619 3.12626 3.13781 3.15522 3.19389 3.23217 3.24127 3.28596 3.29103 3.29800 3.30685 3.33012 3.33715 3.37372 3.39259 3.42882 3.44445 3.44720 3.46613 3.47693 3.48979 3.51479 3.54191 3.54610 3.60409 3.65667 3.70113 3.73019 3.73433 3.77225 3.77644 3.78386 4.01298 4.01982 4.02438 4.03853 4.08561 4.09398 4.14656 4.16620 4.17847 4.20929 4.21484 4.28665 4.29749 4.32033 4.32720 4.45663 4.61420 4.61992 4.62436 4.63020 4.63485 4.67317 4.67735 4.68039 4.70029 4.70872 4.72665 4.74301 4.75917 4.77870 4.78396 4.82279 4.83936 4.84732 4.85774 4.89122 4.93605 4.94829 4.95225 4.97467 5.01975 5.03161 5.03649 5.05220 5.06357 5.11224 5.12684 5.13115 5.16571 5.17719 5.18315 5.18757 5.21315 5.25056 5.25985 5.27451 5.29293 5.31450 5.32261 5.35266 5.36219 5.37291 5.40204 5.41643 5.43359 5.43850 5.49059 5.54604 5.54747 5.56894 5.58916 5.60403 5.60740 5.62642 5.65983 5.69444 5.71283 5.72605 5.75168 5.75395 5.80655 5.80676 5.81986 5.90437 5.92701 6.07460 6.37348 6.41739 6.47427 6.48263 6.52848 6.60460 6.64084 6.64216 6.64309 6.65172 6.65279 6.70926 6.71151 6.75067 6.76430 6.77798 6.85816 6.90880 6.90960 6.93278 6.95436 6.95671 6.98691 6.99395 7.00419 7.02906 7.04239 7.07916 7.08348 7.14210 7.16724 7.21387 7.35144 7.35457 7.39528 7.41813 7.45023 7.64088 8.04149 8.04593 14.35430 14.35514 14.37867 14.37956 14.40192 14.41346 14.41605 14.41873 14.43380 14.44701 14.45005 14.46102 14.46685 14.48271 14.57115 14.66916 14.67056 14.68006 14.68353 14.78100 14.94398 15.04139 15.04396 15.07371 15.07527 15.98862 19.32645 19.34058 19.34285 19.36362 19.36367 19.37974 19.39257 19.41546 19.44340 19.45991 19.47531 19.56896 19.57719 19.60727 19.64696 49.99483 49.99631 50.02017 50.02417 50.10304 66.97915 67.05995 67.07179 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.681659 -0.786024 0.487932 -0.723607 0.409164 0.292340 0.295852 -1.166239 0.681375 -0.786099 0.292265 0.488018 -0.723258 0.408753 0.295839 1.341993 -0.509743 -0.470099 -0.510121 -0.00000 -0.0032 4.6656 -0.7611 4.7273 -37.0511 -54.5975 -57.2146 0.0182 -0.0036 10.5106 12.5700 -4.9765 -7.5935 0.0182 -0.0036 10.5106 0.0556 13.2906 -2.4115 0.0330 -6.1321 -49.5015 -0.0716 6.5504 23.7962 -0.0118 -1194.5745 -535.4056 -149.6733 0.2155 0.1254 0.1519 56.6898 -0.0253 16.5984 -359.1013 -274.8368 -107.0457 71.7748 0.0302 -0.0365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1432114 RMSD=3.001e-09 Dipole=0.0006391,1.8579392,0.0845747 Quadrupole=9.345456,-6.928675,-2.416781,-0.0096418,0.0176755,7.5446477 PG=C01 [X(B1F3H10O5)] 0 -0.8338548718 1.1511362388 -0.2247128392 0 2.1123601177 1.8731225117 0.2099778083 0 2.7874689867 1.1539543316 0.1894649611 0 -3.6865948042 -0.342259485 -0.0215606845 0 -2.9388191106 -0.851501887 -0.3740079815 0 2.043868386 2.1425014456 1.1352463112 0 -4.3212944289 -0.2914390253 -0.7475293155 0 -0.0001545069 0.6495433808 -0.5526145845 0 0.834189451 1.1499374401 -0.2246595899 0 -2.110813742 1.8767439467 0.2090481332 0 -2.0435755794 2.1438739168 1.1350513399 0 -2.7875769213 1.1592112212 0.1854892568 0 3.6833191475 -0.3502447071 -0.0140737788 0 2.935596509 -0.8577370977 -0.3691509856 0 4.3200039149 -0.299712714 -0.7383311894 0 -0.0009799879 -0.8202104871 -0.2618251814 0 1.1523532105 -1.3734681033 -0.8497089529 0 -0.0007331084 -1.0539682638 1.116676521 0 -1.1552434237 -1.3721022889 -0.8491447177