Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization acidity/ CONF9 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0065,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141428/Gau-6555.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141428/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.3986 1.416 1.4136 1.4582 0.957 1.9291 0.9634 0.9735 1.9332 0.9637 0.9625 0.983 1.7916 0.9614 0.9816 1.8201 1.7652 0.9715 0.9785 1.8161 0.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 2 2 2 3 3 4 1 1 6 16 11 11 14 13 13 15 10 8 8 14 5 7 7 8 18 9 9 19 12 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 6 17 17 18 14 15 15 15 21 21 12 14 17 17 16 8 19 19 20 19 21 21 20 108.6696 110.0191 110.4874 107.4116 110.7605 109.4384 109.5208 127.179 118.2153 152.8274 102.2781 92.7988 107.5992 102.47 95.5904 108.9383 163.7861 108.1245 101.0278 95.7453 156.9514 85.689 102.3592 107.5602 163.5586 94.1707 102.3302 107.2217 163.445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 10 10 14 14 16 16 1 1 -1 -2 165.6864 estimate D2E/DX2|estimate D2E/DX2 184.3678 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 6 18 18 16 16 11 11 15 15 11 14 13 21 13 15 8 14 7 8 18 18 9 19 1 1 1 1 1 1 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 16 16 18 18 19 19 20 20 5 5 5 5 5 5 17 17 16 16 18 18 16 16 16 16 15 15 15 15 21 21 17 17 19 19 20 20 21 21 6 17 6 17 6 17 16 16 14 17 7 19 8 17 8 17 12 12 10 10 20 20 5 5 20 20 9 21 12 12 13.9719 -139.9867 -106.4982 99.5432 135.2638 -18.6948 -80.9313 127.0759 -100.026 -0.174 -6.0285 95.5835 111.0079 9.181 17.232 -84.595 -2.0999 101.7202 0.5593 -99.8897 -8.5972 96.6487 -21.2472 88.5165 0.391 -88.9573 -8.7684 95.5178 1.5059 -96.8716 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 661.6240526681 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.48D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 24 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00360 0.00422 0.00573 0.00623 0.00794 0.01130 0.01248 0.01579 0.02234 0.02419 0.03040 0.03298 0.04002 0.05002 0.05707 0.05873 0.05997 0.06627 0.06804 0.07801 0.07972 0.08527 0.10044 0.10720 0.11471 0.12005 0.12203 0.12411 0.12896 0.13595 0.14240 0.14922 0.15766 0.17444 0.18613 0.23658 0.25083 0.26192 0.27975 0.38150 0.40183 0.43792 0.45831 0.49363 0.50243 0.50781 0.51694 0.51751 0.54110 0.54432 0.55385 0.55660 0.56108 0.59154 0.80547 2.55866 -8.95329335e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.65602 2.69824 2.70664 2.76431 1.81425 3.65462 1.83745 1.84411 3.71271 1.83260 1.82915 1.85322 3.61450 1.82934 1.84815 3.56650 3.48353 1.84232 1.84852 3.55741 1.84828 1.91119 1.91908 1.92695 1.86404 1.93064 1.91098 1.89892 2.18051 2.02546 2.55247 1.78250 1.52751 1.88978 1.77091 1.64890 1.96352 2.69863 1.93468 1.75193 1.65453 2.71556 1.47308 1.79037 1.96766 2.79126 1.62063 1.78218 1.88355 2.77991 2.81732 3.21830 0.22006 -2.28417 -1.89823 1.88073 2.33530 -0.16893 -1.55793 2.26140 -1.68635 0.04587 -0.06780 1.70050 1.82916 0.07579 0.30408 -1.44928 -0.10300 1.67650 0.04282 -1.69901 -0.10538 1.71627 -0.29367 1.66527 0.08358 -1.47236 -0.34280 1.46719 0.17077 -1.52328 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00017 -0.00014 -0.00010 0.00001 0.00055 0.00002 0.00002 0.00029 -0.00005 -0.00001 0.00002 0.00061 0.00002 -0.00002 -0.00041 -0.00061 -0.00000 0.00001 -0.00007 0.00003 -0.00005 0.00005 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00018 0.00051 -0.00007 0.00002 0.00002 -0.00010 0.00003 -0.00022 -0.00002 -0.00028 0.00000 0.00008 0.00011 -0.00019 -0.00008 0.00000 0.00001 0.00007 -0.00018 0.00005 -0.00000 0.00019 0.00022 -0.00005 0.00082 0.00010 0.00088 0.00016 0.00093 0.00020 0.00029 -0.00029 -0.00012 0.00003 0.00018 0.00015 0.00003 -0.00012 -0.00004 -0.00019 -0.00007 -0.00005 -0.00042 -0.00017 0.00040 0.00032 -0.00018 -0.00014 0.00026 0.00034 -0.00055 -0.00056 -0.00015 0.00003 -0.00001 -0.00005 0.00004 0.00003 0.00000 0.00014 0.00002 0.00002 -0.00030 0.00000 0.00000 0.00002 -0.00030 -0.00001 0.00002 -0.00005 -0.00009 -0.00001 0.00000 0.00007 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00009 -0.00003 0.00001 0.00018 -0.00017 0.00001 -0.00005 0.00005 0.00001 -0.00009 0.00010 -0.00020 -0.00008 -0.00013 0.00002 -0.00008 0.00005 -0.00014 -0.00000 -0.00004 0.00006 0.00015 0.00018 0.00015 -0.00000 0.00012 -0.00003 0.00011 -0.00004 -0.00032 -0.00044 -0.00009 -0.00029 0.00019 0.00016 0.00007 0.00003 -0.00014 -0.00018 -0.00001 0.00006 0.00006 0.00011 -0.00017 -0.00017 0.00041 0.00029 -0.00023 -0.00008 0.00013 0.00008 -0.00013 0.00004 -0.00001 0.00012 -0.00010 -0.00006 0.00001 0.00069 0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00032 0.00001 -0.00000 -0.00046 -0.00070 -0.00002 0.00001 -0.00000 0.00003 -0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00017 0.00060 -0.00010 0.00003 0.00020 -0.00027 0.00003 -0.00028 0.00003 -0.00027 -0.00009 0.00018 -0.00009 -0.00027 -0.00020 0.00002 -0.00007 0.00012 -0.00032 0.00004 -0.00004 0.00026 0.00037 0.00013 0.00097 0.00010 0.00100 0.00013 0.00104 0.00016 -0.00003 -0.00073 -0.00021 -0.00026 0.00037 0.00031 0.00010 -0.00009 -0.00018 -0.00037 -0.00008 0.00001 -0.00035 -0.00007 0.00023 0.00015 0.00023 0.00015 0.00003 0.00026 -0.00042 -0.00049 -0.00028 0.00006 2.65601 2.69836 2.70654 2.76425 1.81426 3.65532 1.83748 1.84415 3.71270 1.83255 1.82914 1.85326 3.61482 1.82936 1.84815 3.56604 3.48283 1.84231 1.84852 3.55741 1.84831 1.91116 1.91912 1.92696 1.86402 1.93062 1.91097 1.89890 2.18034 2.02606 2.55237 1.78253 1.52771 1.88951 1.77094 1.64863 1.96355 2.69836 1.93460 1.75211 1.65444 2.71528 1.47287 1.79040 1.96759 2.79138 1.62031 1.78223 1.88351 2.78017 2.81768 3.21843 0.22103 -2.28407 -1.89722 1.88086 2.33633 -0.16877 -1.55796 2.26066 -1.68657 0.04562 -0.06743 1.70081 1.82925 0.07570 0.30390 -1.44965 -0.10308 1.67651 0.04247 -1.69907 -0.10515 1.71642 -0.29344 1.66542 0.08362 -1.47209 -0.34321 1.46670 0.17049 -1.52321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.001256 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.476634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.4055 1.4278 1.4323 1.4628 0.9601 1.9339 0.9723 0.9759 1.9647 0.9698 0.9679 0.9807 1.9127 0.968 0.978 1.8873 1.8434 0.9749 0.9782 1.8825 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 2 2 2 3 3 4 1 1 6 16 11 11 14 13 13 15 10 8 8 14 5 7 7 8 18 9 9 19 12 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 6 17 17 18 14 15 15 15 21 21 12 14 17 17 16 8 19 19 20 19 21 21 20 109.503 109.9551 110.4059 106.8016 110.6172 109.491 108.8003 124.9341 116.0504 146.2459 102.1298 87.5198 108.2766 101.4654 94.4753 112.5012 154.6201 110.8491 100.3782 94.7975 155.5899 84.4011 102.5808 112.7387 159.9275 92.8553 102.1116 107.9193 159.2772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 10 14 16 1 -1 161.4205 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 4 4 1 6 18 18 16 16 11 11 15 15 11 14 13 21 13 15 8 14 7 8 18 18 9 1 1 1 1 1 1 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 16 16 18 18 19 19 20 5 5 5 5 5 5 17 17 16 16 18 18 16 16 16 16 15 15 15 15 21 21 17 17 19 19 20 20 21 6 17 6 17 6 17 16 16 14 17 7 19 8 17 8 17 12 12 10 10 20 20 5 5 20 20 9 21 12 12.6085 -130.8733 -108.7603 107.758 133.8027 -9.679 -89.2628 129.5686 -96.621 2.6283 -3.8846 97.4313 104.8029 4.3424 17.4228 -83.0377 -5.9017 96.0562 2.4533 -97.3459 -6.0379 98.3352 -16.8259 95.413 4.7891 -84.3598 -19.6408 84.0638 9.7843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0209928513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0064,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; 0.000000 1.398631 0.000000 1.416022 2.286753 0.000000 1.413636 2.303959 2.280672 0.000000 1.458164 2.347344 2.365406 2.344481 0.000000 1.993632 2.319033 2.905646 3.058430 0.956962 0.000000 3.256365 4.356254 3.108868 4.021879 2.352136 2.798522 0.000000 3.982083 5.213911 4.302004 4.104919 2.956283 3.588531 2.094144 0.000000 3.222809 4.356545 2.102059 3.640835 3.563034 4.266596 2.774649 3.946089 0.000000 4.024154 5.193488 4.561471 3.039513 3.941786 4.809576 4.501618 3.181588 4.592975 0.000000 3.319168 4.374667 4.025679 2.201733 3.426751 4.261525 4.459710 3.460320 4.473764 0.962524 0.000000 4.027490 5.258036 3.671943 3.281827 4.543702 5.485174 4.523152 4.246942 2.959104 2.747891 2.864914 0.000000 3.340613 4.463228 3.004188 2.560337 4.109578 5.011113 4.481687 4.461129 2.798479 2.942430 2.732189 0.961427 0.000000 3.909010 5.128420 4.480541 3.228380 3.483158 4.312288 3.815369 2.265589 4.445576 0.982974 1.514957 3.201051 3.420292 0.000000 3.957246 5.230297 3.921289 3.085853 4.251091 5.205551 4.356047 3.665875 3.426932 1.791647 2.074816 0.981583 1.515058 2.289372 0.000000 3.882839 5.030233 4.498058 3.815242 2.848556 3.459953 2.776084 0.973478 4.506248 2.726755 2.936340 4.392568 4.527819 1.765245 3.666126 0.000000 3.040975 4.105767 3.815957 3.135774 1.929117 2.526437 2.494875 1.501079 4.221553 2.901203 2.785799 4.390727 4.317865 2.098383 3.757022 0.971482 0.000000 4.044213 5.234436 3.779583 4.617333 3.203052 3.719221 0.963437 1.933194 2.907436 4.542911 4.698306 4.468675 4.627055 3.824021 4.295277 2.834316 2.880014 0.000000 3.968567 5.232693 3.438955 4.421436 3.466911 4.119690 1.512988 2.415783 2.116995 4.373224 4.546021 3.758319 3.965517 3.822545 3.753025 3.274773 3.315087 0.978458 0.000000 3.979346 5.208038 3.004245 4.213133 4.141260 4.901388 2.957556 3.813209 0.963693 4.517660 4.600145 2.771837 2.931993 4.348987 3.234753 4.473549 4.397356 2.768480 1.816145 0.000000 3.937320 5.229776 3.150687 3.833389 4.208648 5.073037 3.390321 3.750874 1.512690 3.788379 3.926554 1.820121 2.139654 3.778444 2.331529 4.269907 4.257360 3.204173 2.303753 0.978217 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7249,.033,-.0687;-3.122,.0917,-.0369;-1.3313,-.8318,-1.1186;-1.1932,1.3118,-.3522;-1.2046,-.4362,1.2101;-1.9174,-.8107,1.7273;.5106,-2.0401,1.0751;1.652,-.5271,1.966;.5453,-1.6054,-1.665;1.5416,2.3072,.5247;.5899,2.3665,.3934;1.6672,1.118,-1.9494;.7126,1.1607,-2.0553;1.6145,1.6095,1.2133;1.8011,1.5266,-1.067;1.3012,.2958,2.35;.3562,.2101,2.1415;1.4584,-2.2069,1.029;1.6542,-2.0424,.0845;1.5084,-1.6361,-1.6796;1.746,-.6925,-1.7801; 0.8545546 0.6393719 0.6307118 -24.50255 -24.49969 -24.49696 -19.00165 -18.99680 -18.99575 -18.99452 -18.99400 -18.98844 -6.71057 -1.05741 -1.01323 -1.01068 -0.90350 -0.89390 -0.89241 -0.87820 -0.87586 -0.87200 -0.43685 -0.40975 -0.40609 -0.40469 -0.40039 -0.39976 -0.38537 -0.36246 -0.35781 -0.30599 -0.29423 -0.28960 -0.28154 -0.27860 -0.27374 -0.26902 -0.26432 -0.24824 -0.24332 -0.22653 -0.21700 -0.19875 -0.19718 -0.19402 -0.18953 -0.18868 -0.18486 0.10336 0.12729 0.14096 0.14316 0.18993 0.19651 0.20161 0.21336 0.22052 0.23623 0.25140 0.25703 0.26158 0.26461 0.26711 0.27407 0.28276 0.28669 0.29553 0.30495 0.31286 0.32972 0.33851 0.34268 0.34397 0.34759 0.36076 0.36390 0.37284 0.37755 0.38218 0.39556 0.40393 0.40578 0.41152 0.41629 0.42169 0.42543 0.43370 0.43981 0.45852 0.46478 0.47129 0.49640 0.50265 0.52226 0.52672 0.53971 0.56124 0.56460 0.58277 0.58894 0.62434 0.63210 0.63750 0.63836 0.66140 0.67151 0.67602 0.69242 0.69847 0.70908 0.72067 0.73509 0.75198 0.75962 0.76178 0.78210 0.78967 0.89522 1.07299 1.07895 1.08733 1.09145 1.10694 1.11483 1.12153 1.13968 1.14748 1.15127 1.15420 1.16478 1.17413 1.17847 1.18553 1.19849 1.20531 1.22404 1.24545 1.29090 1.35368 1.37465 1.39180 1.39985 1.41119 1.41976 1.43673 1.45394 1.45577 1.48721 1.49023 1.50391 1.51289 1.51992 1.53078 1.54410 1.54986 1.56050 1.57338 1.58668 1.59041 1.60325 1.61223 1.62123 1.64220 1.65220 1.66197 1.67733 1.69782 1.71776 1.74140 1.76630 1.78691 1.81685 1.84781 1.87565 1.90370 1.92703 1.93351 1.96559 2.14174 2.14477 2.17142 2.19489 2.21053 2.22641 2.25811 2.27460 2.32593 2.36458 2.38297 2.41965 2.44209 2.45977 2.48550 2.52771 2.55297 2.70109 2.71656 2.73968 2.74968 2.76982 2.78952 2.79648 2.82828 2.90757 2.91690 2.95410 3.17798 3.19433 3.20863 3.24659 3.25473 3.26746 3.27235 3.27305 3.27538 3.28332 3.28984 3.29484 3.35419 3.47823 3.48492 3.48831 3.49082 3.50610 3.65179 3.79986 3.81373 3.82404 3.84502 3.86705 3.92330 3.94560 3.94781 3.95029 3.97307 3.98213 4.01316 4.02776 4.03751 4.04218 4.04936 4.06393 4.07028 4.09620 4.11654 4.24996 4.37753 4.38981 4.50154 4.79235 4.80378 5.14035 5.14823 5.15265 5.15459 5.16069 5.17227 5.44721 5.50364 5.51234 5.54300 5.56598 5.59165 5.69980 5.76773 5.78026 5.80235 5.80793 5.82247 6.45348 6.46079 6.48139 6.51387 6.55237 6.57923 6.59531 6.72920 6.75146 14.71038 50.02895 50.03321 50.04382 50.04621 50.05202 50.06725 66.96853 66.97718 66.98478 1-A. -1.7190 -0.3047 0.9368 1.9812 -90.0911 -81.3536 -78.3676 2.3004 -3.9189 -2.6735 -6.8203 1.9172 4.9032 2.3004 -3.9189 -2.6735 14.9947 6.4259 -8.8478 -43.2155 -7.0271 14.1945 -43.6454 1.1629 -2.0629 4.4734 -1254.2312 -869.3500 -838.1847 5.0623 -1.2144 7.1257 1.9604 -5.9737 -17.1849 -383.9951 -356.4912 -283.4460 -7.0688 -9.4012 4.1141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5005,-.3669,-.0018;-2.8961,-.4815,-.1222;-.936,-1.655,.2456;-.9402,.1008,-1.2342;-1.1559,.5618,1.0745;-1.9438,.7402,1.5933;.4639,.0551,2.1449;1.4702,1.7859,1.4934;.9112,-2.1707,.572;1.2552,1.9356,-1.771;.3521,1.5881,-1.7939;1.7523,-.8428,-1.9399;.7893,-.9261,-1.8863;1.3434,2.2189,-.8363;1.8654,.1282,-1.9101;.984,2.4411,.9581;.1062,2.0189,.9183;1.3988,.0507,2.4121;1.7705,-.6772,1.8748;1.8743,-2.062,.6038;2.0641,-1.6581,-.2665; 0.000000 1.405504 0.000000 1.427849 2.313913 0.000000 1.432293 2.324000 2.296198 0.000000 1.462809 2.355624 2.376868 2.364196 0.000000 1.991659 2.311367 2.927243 3.067705 0.960058 0.000000 2.940268 4.088674 2.914019 3.659550 2.006518 2.563299 0.000000 3.961685 5.178362 4.380211 4.011200 2.927451 3.571879 2.105384 0.000000 3.065756 4.222673 1.945464 3.442371 3.462938 4.203264 2.761945 4.100720 0.000000 4.003123 5.078735 4.664751 2.911083 3.974581 4.793772 4.415487 3.274890 4.740181 0.000000 3.235005 4.198549 4.041760 2.048230 3.399211 4.178779 4.228050 3.477851 4.476422 0.967945 0.000000 3.816149 5.004209 3.558526 2.939060 4.417831 5.352600 4.376303 4.333281 2.963166 2.827568 2.809155 0.000000 3.017760 4.109977 2.837761 2.114483 3.842389 4.727969 4.161613 4.386410 2.758053 2.901646 2.553618 0.968047 0.000000 3.933192 5.076877 4.623055 3.139990 3.555719 4.346743 3.787184 2.372961 4.630149 0.980684 1.515778 3.280130 3.361606 0.000000 3.900710 5.122494 3.959102 2.886022 4.268960 5.211323 4.290984 3.806308 3.515101 1.912713 2.105980 0.978001 1.506647 2.407636 0.000000 3.870271 4.976299 4.579511 3.739790 2.850330 3.445025 2.715169 0.975861 4.628511 2.788696 2.949589 4.446659 4.412061 1.843407 3.788523 0.000000 3.019916 4.043252 3.877582 3.067164 1.933942 2.508510 2.342819 1.498512 4.280229 2.925665 2.757154 4.366739 4.123737 2.156204 3.830078 0.974916 0.000000 3.795663 5.015178 3.613103 4.332378 2.928592 3.509777 0.972335 1.964679 2.925483 4.590405 4.598859 4.456866 4.449917 3.905906 4.348022 2.828497 2.788533 0.000000 3.783813 5.079744 3.306926 4.197565 3.277123 3.985542 1.522051 2.510481 2.160123 4.514845 4.539005 3.818314 3.894874 3.989933 3.870753 3.344104 3.309652 0.978193 0.000000 3.824800 5.077612 2.862197 3.997206 4.035856 4.838343 2.974324 3.969998 0.969769 4.690767 4.624825 2.823391 2.944089 4.547682 3.334104 4.603931 4.458551 2.821322 1.882499 0.000000 3.800382 5.099855 3.043519 3.613284 4.134532 5.027282 3.363131 3.912899 1.514955 3.978915 3.975062 1.887310 2.187275 3.984286 2.435407 4.412412 4.330930 3.246201 2.373482 0.978067 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6145,.1713,-.0769;-2.9691,.5368,-.1604;-1.4823,-1.2286,-.3245;-.863,.8444,-1.0936;-1.0736,.5152,1.238;-1.8016,.7327,1.8248;.247,-.8,1.9814;1.7679,.6548,1.9283;.0986,-2.3621,-.2915;1.8132,1.9894,-1.062;.8506,1.9643,-1.1603;1.4572,-.5666,-2.2177;.5127,-.3658,-2.1489;1.9241,1.8883,-.0929;1.8563,.2495,-1.8554;1.537,1.5702,1.6811;.5769,1.477,1.5396;1.1182,-1.1816,2.1835;1.2855,-1.7532,1.4075;1.0456,-2.5701,-.2715;1.4026,-1.9668,-.9535; 0.8325525 0.6788788 0.6630349 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -6.76293309e-01 -1.19876779e-01 3.68550515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000458670 0.002108863 0.001804936 -0.008988460 -0.000056545 0.000331064 0.007217473 -0.008237685 0.002085780 0.005444186 0.003730202 -0.007885884 0.005538383 0.003100201 0.003831816 -0.002468798 0.000285408 0.000804938 -0.005417157 0.000207657 -0.001079163 0.001782478 -0.001220178 0.002671189 -0.006101013 -0.001015031 -0.000466912 0.003370886 0.000267066 -0.001471455 -0.005445865 -0.001699197 -0.000638382 0.003207831 -0.001654946 0.000632912 -0.004748034 -0.000664962 -0.000663318 0.000335517 0.001705211 0.001296672 0.000357425 0.002285337 -0.000974246 0.002143639 0.002722674 -0.000926865 -0.004700712 -0.002545374 0.000079377 0.002238082 0.003049386 0.001342747 0.001621782 -0.002688086 -0.000646545 0.002970402 0.000230381 0.002423052 0.001183286 0.000089619 -0.002551714 0.008988460 0.003203148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.053642645646 -783.053643237131 -0.000000591485 -783.053643229235 0.000000007896 -783.053643248643 -0.000000019408 -783.053643248789 -0.000000000146 -783.053643248802 -0.000000000013 -783.053643249 6 7.806906017944e+02 -3.208601353222e+03 9.768162352087e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8926.100S Wed Jun 28 08:53:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.143256 -0.462995 -0.514400 -0.515880 -0.913167 0.280574 0.294888 0.344123 0.278862 -0.673779 0.264577 -0.674440 0.265489 0.399773 0.397640 -0.681362 0.343965 -0.679899 0.394904 -0.682073 0.389942 -1.00000 -24.51571 -24.50998 -24.50729 -19.00047 -18.99726 -18.99361 -18.99346 -18.99019 -18.98506 -6.72616 -1.06499 -1.02320 -1.01991 -0.89639 -0.89111 -0.88480 -0.88053 -0.87311 -0.86758 -0.44722 -0.40683 -0.40278 -0.40206 -0.39536 -0.39425 -0.38479 -0.36950 -0.36520 -0.31258 -0.29419 -0.28737 -0.28467 -0.28443 -0.27239 -0.27074 -0.26509 -0.25427 -0.24741 -0.23665 -0.22561 -0.19760 -0.19425 -0.19391 -0.18848 -0.18469 -0.18037 0.10244 0.13001 0.14160 0.14194 0.19359 0.19982 0.20304 0.21806 0.22615 0.23704 0.25563 0.25903 0.26651 0.26787 0.27139 0.27538 0.28291 0.29056 0.30226 0.30648 0.30900 0.33450 0.33848 0.34373 0.34760 0.34918 0.35339 0.36055 0.36507 0.37201 0.37582 0.38664 0.38878 0.39944 0.41294 0.41765 0.42119 0.42258 0.43280 0.43667 0.44489 0.45812 0.46199 0.49234 0.50441 0.51605 0.52575 0.54571 0.55456 0.56993 0.58280 0.58581 0.61872 0.62576 0.63535 0.65188 0.66171 0.67108 0.68747 0.69536 0.70187 0.70481 0.71042 0.72546 0.74635 0.75886 0.77136 0.77215 0.78621 0.90045 1.06632 1.07288 1.08147 1.09327 1.10511 1.12090 1.14292 1.14550 1.15314 1.15361 1.15900 1.16963 1.17772 1.18832 1.19245 1.19916 1.21402 1.22770 1.23904 1.28144 1.34559 1.37726 1.38772 1.39120 1.40451 1.42264 1.42635 1.44887 1.45392 1.47859 1.48680 1.50172 1.50628 1.51987 1.52995 1.53775 1.54240 1.55629 1.56618 1.58220 1.58766 1.60562 1.61321 1.62251 1.63528 1.65051 1.65916 1.68230 1.69641 1.71675 1.72062 1.76368 1.78302 1.81990 1.87291 1.88036 1.90000 1.93279 1.94741 1.97811 2.12924 2.16007 2.19380 2.19955 2.22883 2.24193 2.26976 2.32150 2.32591 2.33170 2.38162 2.39176 2.42382 2.44913 2.47055 2.48571 2.49378 2.68319 2.69019 2.72380 2.74069 2.75477 2.78687 2.79878 2.81981 2.89156 2.91518 2.95750 3.17235 3.21256 3.21822 3.24905 3.25455 3.26362 3.27060 3.27530 3.27913 3.28288 3.28558 3.29167 3.34987 3.48024 3.48173 3.48955 3.49875 3.50213 3.64320 3.79085 3.80976 3.81553 3.84735 3.86423 3.91769 3.93733 3.93988 3.94796 3.96818 3.97223 4.00195 4.01517 4.03572 4.04193 4.05350 4.06085 4.06728 4.08518 4.10546 4.22636 4.35029 4.36227 4.48063 4.77851 4.79255 5.13976 5.14412 5.15729 5.16423 5.17143 5.18538 5.44846 5.49500 5.51228 5.53257 5.56540 5.58654 5.68035 5.76200 5.76864 5.78779 5.79406 5.83447 6.44967 6.46266 6.48342 6.52230 6.54519 6.58946 6.59190 6.73939 6.76176 14.67682 50.02521 50.03058 50.03155 50.03529 50.04616 50.06345 66.95919 66.96820 66.97878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.145736 -0.440740 -0.511273 -0.534500 -0.920262 0.282919 0.330314 0.327632 0.280346 -0.651030 0.268032 -0.640069 0.274213 0.376923 0.351381 -0.658456 0.336142 -0.689545 0.370483 -0.661843 0.363598 -1.00000 -7.94776724e-01 3.47997071e-01 3.89550828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0201 0.8845 0.9901 2.4174 -85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020 -2.4304 -1.2816 3.7120 -1.5364 -4.0583 1.9020 13.4202 14.1029 -8.4186 -37.7086 -12.0030 14.6598 -44.1086 6.7866 -2.1983 -2.7361 -1113.1280 -921.5036 -862.5362 -14.4990 -6.3945 -6.7849 -3.2783 -12.0423 10.8132 -361.6944 -325.9320 -300.3182 10.3296 -0.4735 -5.0150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0536432 6.867E-9 1.459E-5 -0.7271826,-0.9477808,1.6749635,-2.3410579,-2.8371832,1.6297745 C01 [X(B1F3H11O6)] -0.8813016 0.2048328 0.2930406 -0.000004754 -0.000033619 0.000012094 0.000001545 0.000004487 0.000001279 -0.000000352 0.000004251 -0.000004016 0.000005174 0.000007817 -0.000012407 0.000000869 0.000023893 0.000024483 -0.000003957 -0.000017735 0.000001493 -0.000010228 0.000014060 -0.000008475 0.000030548 -0.000011691 0.000001444 -0.000015347 0.000014183 0.000006669 -0.000006624 -0.000006510 -0.000019686 -0.000009298 0.000009314 0.000000905 -0.000004446 -0.000000354 0.000001035 0.000003401 -0.000002390 0.000004468 0.000000710 -0.000015329 0.000018089 0.000013913 0.000015798 -0.000000569 -0.000023797 -0.000015542 0.000029069 0.000006567 0.000024365 -0.000043739 0.000017234 -0.000005855 0.000012712 -0.000010192 0.000009666 -0.000007846 0.000027773 -0.000021117 -0.000009949 -0.000018739 0.000002308 -0.000007055 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5005,-.3669,-.0018;-2.8961,-.4815,-.1222;-.936,-1.655,.2456;-.9402,.1008,-1.2342;-1.1559,.5618,1.0745;-1.9438,.7402,1.5933;.4639,.0551,2.1449;1.4702,1.7859,1.4934;.9112,-2.1707,.572;1.2552,1.9356,-1.771;.3521,1.5881,-1.7939;1.7523,-.8428,-1.9399;.7893,-.9261,-1.8863;1.3434,2.2189,-.8363;1.8654,.1282,-1.9101;.984,2.4411,.9581;.1062,2.0189,.9183;1.3988,.0507,2.4121;1.7705,-.6772,1.8748;1.8743,-2.062,.6038;2.0641,-1.6581,-.2665; Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization acidity/ CONF9 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5005,-.3669,-.0018;-2.8961,-.4815,-.1222;-.936,-1.655,.2456;-.9402,.1008,-1.2342;-1.1559,.5618,1.0745;-1.9438,.7402,1.5933;.4639,.0551,2.1449;1.4702,1.7859,1.4934;.9112,-2.1707,.572;1.2552,1.9356,-1.771;.3521,1.5881,-1.7939;1.7523,-.8428,-1.9399;.7893,-.9261,-1.8863;1.3434,2.2189,-.8363;1.8654,.1282,-1.9101;.984,2.4411,.9581;.1062,2.0189,.9183;1.3988,.0507,2.4121;1.7705,-.6772,1.8748;1.8743,-2.062,.6038;2.0641,-1.6581,-.2665; Optimization acidity/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 8 8 9 10 10 10 12 12 12 14 16 18 19 20 2 3 4 5 6 17 18 16 18 20 11 14 15 13 15 21 16 17 19 20 21 1.4055 1.4278 1.4323 1.4628 0.9601 1.9339 0.9723 0.9759 1.9647 0.9698 0.9679 0.9807 1.9127 0.968 0.978 1.8873 1.8434 0.9749 0.9782 1.8825 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 2 2 2 3 3 4 1 1 6 16 11 11 14 13 13 15 10 8 8 14 5 7 7 8 18 9 9 19 12 1 1 1 1 1 1 5 5 5 8 10 10 10 12 12 12 15 16 16 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 6 17 17 18 14 15 15 15 21 21 12 14 17 17 16 8 19 19 20 19 21 21 20 109.503 109.9551 110.4059 106.8016 110.6172 109.491 108.8003 124.9341 116.0504 146.2459 102.1298 87.5198 108.2766 101.4654 94.4753 112.5012 154.6201 110.8491 100.3782 94.7975 155.5899 84.4011 102.5808 112.7387 159.9275 92.8553 102.1116 107.9193 159.2772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 10 10 14 14 16 16 1 1 -1 -2 161.4205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.3951 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 6 18 18 16 16 11 11 15 15 11 14 13 21 13 15 8 14 7 8 18 18 9 19 1 1 1 1 1 1 5 5 8 8 8 8 10 10 10 10 10 10 12 12 12 12 16 16 18 18 19 19 20 20 5 5 5 5 5 5 17 17 16 16 18 18 16 16 16 16 15 15 15 15 21 21 17 17 19 19 20 20 21 21 6 17 6 17 6 17 16 16 14 17 7 19 8 17 8 17 12 12 10 10 20 20 5 5 20 20 9 21 12 12 12.6085 -130.8733 -108.7603 107.758 133.8027 -9.679 -89.2628 129.5686 -96.621 2.6283 -3.8846 97.4313 104.8029 4.3424 17.4228 -83.0377 -5.9017 96.0562 2.4533 -97.3459 -6.0379 98.3352 -16.8259 95.413 4.7891 -84.3598 -19.6408 84.0638 9.7843 -87.2773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00094 0.00101 0.00144 0.00152 0.00217 0.00231 0.00373 0.00441 0.00531 0.00641 0.00830 0.00900 0.00993 0.01199 0.01328 0.01569 0.01625 0.01647 0.01932 0.01984 0.02228 0.02600 0.03052 0.03292 0.04089 0.05344 0.05814 0.05967 0.06736 0.08400 0.09430 0.10506 0.10915 0.11112 0.11425 0.12919 0.17160 0.18629 0.19921 0.25825 0.28565 0.35317 0.38030 0.44313 0.46020 0.46594 0.47563 0.48586 0.48846 0.49244 0.50436 0.51238 0.51608 0.54346 0.55460 1.54804 Angle between quadratic step and forces= 72.30 degrees. 1 2 3 0.00124469 0.00000494 0.00000000 0.00000279 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.65602 2.69824 2.70664 2.76431 1.81425 3.65462 1.83745 1.84411 3.71271 1.83260 1.82915 1.85322 3.61450 1.82934 1.84815 3.56650 3.48353 1.84232 1.84852 3.55741 1.84828 1.91119 1.91908 1.92695 1.86404 1.93064 1.91098 1.89892 2.18051 2.02546 2.55247 1.78250 1.52751 1.88978 1.77091 1.64890 1.96352 2.69863 1.93468 1.75193 1.65453 2.71556 1.47308 1.79037 1.96766 2.79126 1.62063 1.78218 1.88355 2.77991 2.81732 3.21830 0.22006 -2.28417 -1.89823 1.88073 2.33530 -0.16893 -1.55793 2.26140 -1.68635 0.04587 -0.06780 1.70050 1.82916 0.07579 0.30408 -1.44928 -0.10300 1.67650 0.04282 -1.69901 -0.10538 1.71627 -0.29367 1.66527 0.08358 -1.47236 -0.34280 1.46719 0.17077 -1.52328 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00001 0.00274 0.00008 0.00011 -0.00213 0.00004 -0.00003 0.00007 0.00004 0.00001 0.00002 -0.00067 -0.00058 -0.00011 -0.00001 0.00033 0.00002 -0.00008 0.00007 0.00003 0.00004 0.00014 -0.00020 -0.00013 -0.00129 0.00206 0.00121 -0.00005 0.00074 -0.00123 -0.00003 -0.00065 0.00099 -0.00073 -0.00027 0.00033 -0.00003 -0.00211 -0.00051 0.00005 -0.00011 0.00044 -0.00069 0.00004 -0.00071 0.00082 0.00070 0.00058 0.00315 0.00131 0.00315 0.00130 0.00313 0.00129 -0.00230 -0.00346 -0.00087 -0.00084 0.00087 0.00072 -0.00034 -0.00074 -0.00120 -0.00160 -0.00054 -0.00038 -0.00042 0.00005 -0.00030 -0.00044 0.00226 0.00203 -0.00058 -0.00001 0.00036 0.00007 0.00023 0.00115 -0.00002 0.00001 0.00001 0.00007 0.00001 0.00274 0.00008 0.00011 -0.00213 0.00004 -0.00003 0.00007 0.00004 0.00001 0.00002 -0.00067 -0.00058 -0.00011 -0.00001 0.00033 0.00002 -0.00008 0.00007 0.00003 0.00004 0.00014 -0.00020 -0.00013 -0.00129 0.00206 0.00121 -0.00005 0.00074 -0.00123 -0.00003 -0.00065 0.00099 -0.00073 -0.00027 0.00033 -0.00003 -0.00211 -0.00051 0.00005 -0.00011 0.00044 -0.00069 0.00004 -0.00071 0.00082 0.00070 0.00058 0.00315 0.00131 0.00315 0.00130 0.00313 0.00129 -0.00230 -0.00346 -0.00087 -0.00084 0.00087 0.00072 -0.00034 -0.00074 -0.00120 -0.00160 -0.00053 -0.00038 -0.00042 0.00005 -0.00030 -0.00044 0.00226 0.00203 -0.00058 -0.00001 0.00036 0.00007 0.00023 0.00115 2.65600 2.69825 2.70665 2.76438 1.81425 3.65736 1.83753 1.84421 3.71058 1.83263 1.82913 1.85329 3.61455 1.82935 1.84817 3.56582 3.48296 1.84221 1.84851 3.55773 1.84830 1.91110 1.91915 1.92698 1.86408 1.93077 1.91078 1.89880 2.17922 2.02752 2.55368 1.78245 1.52825 1.88855 1.77087 1.64826 1.96451 2.69790 1.93441 1.75226 1.65449 2.71345 1.47257 1.79042 1.96755 2.79170 1.61994 1.78222 1.88283 2.78074 2.81802 3.21888 0.22321 -2.28286 -1.89508 1.88203 2.33843 -0.16764 -1.56023 2.25794 -1.68722 0.04504 -0.06693 1.70121 1.82881 0.07505 0.30288 -1.45088 -0.10354 1.67612 0.04240 -1.69896 -0.10568 1.71584 -0.29140 1.66730 0.08300 -1.47237 -0.34243 1.46726 0.17100 -1.52213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.005161 0.001245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.735611e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 668.0625627557 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216897856 0.000000 1.405504 0.000000 1.427849 2.313913 0.000000 1.432293 2.324000 2.296198 0.000000 1.462809 2.355624 2.376868 2.364196 0.000000 1.991659 2.311367 2.927243 3.067705 0.960058 0.000000 2.940268 4.088674 2.914019 3.659550 2.006518 2.563299 0.000000 3.961685 5.178362 4.380211 4.011200 2.927451 3.571879 2.105384 0.000000 3.065756 4.222673 1.945464 3.442371 3.462938 4.203264 2.761945 4.100720 0.000000 4.003123 5.078735 4.664751 2.911083 3.974581 4.793772 4.415487 3.274890 4.740181 0.000000 3.235005 4.198549 4.041760 2.048230 3.399211 4.178779 4.228050 3.477851 4.476422 0.967945 0.000000 3.816149 5.004209 3.558526 2.939060 4.417831 5.352600 4.376303 4.333281 2.963166 2.827568 2.809155 0.000000 3.017760 4.109977 2.837761 2.114483 3.842389 4.727969 4.161613 4.386410 2.758053 2.901646 2.553618 0.968047 0.000000 3.933192 5.076877 4.623055 3.139990 3.555719 4.346743 3.787184 2.372961 4.630149 0.980684 1.515778 3.280130 3.361606 0.000000 3.900710 5.122494 3.959102 2.886022 4.268960 5.211323 4.290984 3.806308 3.515101 1.912713 2.105980 0.978001 1.506647 2.407636 0.000000 3.870271 4.976299 4.579511 3.739790 2.850330 3.445025 2.715169 0.975861 4.628511 2.788696 2.949589 4.446659 4.412061 1.843407 3.788523 0.000000 3.019916 4.043252 3.877582 3.067164 1.933942 2.508510 2.342819 1.498512 4.280229 2.925665 2.757154 4.366739 4.123737 2.156204 3.830078 0.974916 0.000000 3.795663 5.015178 3.613103 4.332378 2.928592 3.509777 0.972335 1.964679 2.925483 4.590405 4.598859 4.456866 4.449917 3.905906 4.348022 2.828497 2.788533 0.000000 3.783813 5.079744 3.306926 4.197565 3.277123 3.985542 1.522051 2.510481 2.160123 4.514845 4.539005 3.818314 3.894874 3.989933 3.870753 3.344104 3.309652 0.978193 0.000000 3.824800 5.077612 2.862197 3.997206 4.035856 4.838343 2.974324 3.969998 0.969769 4.690767 4.624825 2.823391 2.944089 4.547682 3.334104 4.603931 4.458551 2.821322 1.882499 0.000000 3.800382 5.099855 3.043519 3.613284 4.134532 5.027282 3.363131 3.912899 1.514955 3.978915 3.975062 1.887310 2.187275 3.984286 2.435407 4.412412 4.330930 3.246201 2.373482 0.978067 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6145,.1713,-.0769;-2.9691,.5368,-.1604;-1.4823,-1.2286,-.3245;-.863,.8444,-1.0936;-1.0736,.5152,1.238;-1.8016,.7327,1.8248;.247,-.8,1.9814;1.7679,.6548,1.9283;.0986,-2.3621,-.2915;1.8132,1.9894,-1.062;.8506,1.9643,-1.1603;1.4572,-.5666,-2.2177;.5127,-.3658,-2.1489;1.9241,1.8883,-.0929;1.8563,.2495,-1.8554;1.537,1.5702,1.6811;.5769,1.477,1.5396;1.1182,-1.1816,2.1835;1.2855,-1.7532,1.4075;1.0456,-2.5701,-.2715;1.4026,-1.9668,-.9535; 0.8325525 0.6788788 0.6630349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.053643248807 -783.053643249 1 7.806906056356e+02 -3.208601356768e+03 9.768162349137e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.43D+01 1.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.73D+00 2.59D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 6.29D-02 3.09D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 2.67D-04 2.17D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 4.38D-07 9.18D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.57D-10 2.96D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.91D-13 8.32D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.93D-16 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.589 0.122 70.093 -0.889 0.389 69.053 83.306 -0.700 81.461 -0.936 0.281 80.019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3209.300S Wed Jun 28 09:00:13 2023 -24.51571 -24.50998 -24.50729 -19.00047 -18.99726 -18.99361 -18.99346 -18.99019 -18.98506 -6.72617 -1.06499 -1.02320 -1.01991 -0.89639 -0.89111 -0.88480 -0.88053 -0.87311 -0.86758 -0.44722 -0.40683 -0.40278 -0.40206 -0.39536 -0.39425 -0.38479 -0.36950 -0.36520 -0.31258 -0.29419 -0.28737 -0.28467 -0.28443 -0.27239 -0.27074 -0.26509 -0.25427 -0.24741 -0.23665 -0.22561 -0.19760 -0.19425 -0.19391 -0.18848 -0.18469 -0.18037 0.10244 0.13001 0.14160 0.14194 0.19359 0.19982 0.20304 0.21806 0.22615 0.23704 0.25563 0.25903 0.26651 0.26787 0.27139 0.27538 0.28291 0.29056 0.30226 0.30648 0.30900 0.33450 0.33848 0.34373 0.34760 0.34918 0.35339 0.36055 0.36507 0.37201 0.37582 0.38664 0.38878 0.39944 0.41294 0.41765 0.42119 0.42258 0.43280 0.43667 0.44489 0.45812 0.46199 0.49234 0.50441 0.51605 0.52575 0.54571 0.55456 0.56993 0.58280 0.58581 0.61872 0.62576 0.63535 0.65188 0.66171 0.67108 0.68747 0.69536 0.70187 0.70481 0.71042 0.72546 0.74635 0.75886 0.77136 0.77215 0.78621 0.90045 1.06632 1.07288 1.08147 1.09327 1.10511 1.12090 1.14292 1.14550 1.15314 1.15361 1.15900 1.16963 1.17772 1.18832 1.19245 1.19916 1.21402 1.22770 1.23904 1.28144 1.34559 1.37726 1.38772 1.39120 1.40451 1.42264 1.42635 1.44887 1.45392 1.47859 1.48680 1.50172 1.50628 1.51987 1.52995 1.53775 1.54240 1.55629 1.56618 1.58220 1.58766 1.60562 1.61321 1.62251 1.63528 1.65051 1.65916 1.68230 1.69641 1.71675 1.72062 1.76368 1.78302 1.81990 1.87291 1.88036 1.90000 1.93279 1.94741 1.97811 2.12924 2.16007 2.19380 2.19955 2.22883 2.24193 2.26976 2.32150 2.32591 2.33170 2.38162 2.39176 2.42382 2.44913 2.47055 2.48571 2.49378 2.68319 2.69019 2.72380 2.74069 2.75477 2.78687 2.79878 2.81981 2.89156 2.91518 2.95750 3.17235 3.21256 3.21822 3.24905 3.25455 3.26362 3.27060 3.27530 3.27913 3.28288 3.28558 3.29167 3.34987 3.48024 3.48173 3.48955 3.49875 3.50213 3.64320 3.79085 3.80976 3.81553 3.84735 3.86423 3.91769 3.93733 3.93988 3.94796 3.96818 3.97223 4.00195 4.01517 4.03572 4.04193 4.05350 4.06085 4.06728 4.08518 4.10546 4.22636 4.35029 4.36227 4.48063 4.77851 4.79255 5.13976 5.14412 5.15729 5.16423 5.17143 5.18538 5.44846 5.49500 5.51228 5.53257 5.56540 5.58654 5.68035 5.76200 5.76864 5.78779 5.79406 5.83447 6.44967 6.46266 6.48342 6.52230 6.54519 6.58946 6.59190 6.73939 6.76176 14.67682 50.02521 50.03058 50.03155 50.03529 50.04616 50.06345 66.95919 66.96820 66.97878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.145735 -0.440740 -0.511273 -0.534499 -0.920262 0.282919 0.330314 0.327632 0.280346 -0.651030 0.268032 -0.640069 0.274213 0.376923 0.351381 -0.658457 0.336142 -0.689544 0.370483 -0.661843 0.363598 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.145735 -0.440740 -0.511273 -0.534499 -0.637343 -0.006075 -0.014476 0.005318 0.011252 -0.017899 -1.00000 -7.94776604e-01 3.47997117e-01 3.89551171e-01 6.85894211e+01 1.22035861e-01 7.00932850e+01 -8.88846823e-01 3.89376669e-01 6.90531275e+01 -2.2857 -0.0007 0.0005 0.0011 2.1957 5.6247 39.9738 51.0668 59.4461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9662 51.0623 59.4413 63.4440 69.5017 95.1957 111.3776 122.0033 132.3839 136.1723 189.1261 208.0635 218.6265 254.3226 264.5493 280.0025 337.9637 360.1136 386.9771 432.1940 443.0336 459.6882 493.4873 496.6473 511.6148 525.1564 550.9551 575.7024 637.5717 655.3401 685.1159 702.3692 737.2375 747.7187 816.1485 836.1702 921.7777 971.3734 982.3269 1041.2779 1186.3109 1700.8586 1712.1552 1717.1783 1735.5787 1745.3897 3498.7714 3544.1118 3575.0679 3600.8937 3630.2410 3638.1906 3688.4366 3746.7147 3772.2676 3788.0418 3890.7030 12.1147 7.3539 6.8300 7.4623 8.5599 6.6789 8.7027 5.7465 7.9692 7.5870 6.9792 6.8260 7.0327 3.2965 5.3119 1.9309 7.1615 3.5831 1.0657 1.0756 1.1387 1.4057 1.6647 4.1672 4.0104 1.8426 1.0802 1.0262 1.0497 1.0536 1.0727 1.0560 4.1684 1.2794 1.1071 1.0711 1.6371 1.3321 8.0839 8.7210 2.0264 1.0826 1.0772 1.0765 1.0696 1.0699 1.0604 1.0602 1.0600 1.0609 1.0590 1.0692 1.0698 1.0668 1.0657 1.0665 1.0654 0.0114 0.0113 0.0142 0.0177 0.0244 0.0357 0.0636 0.0504 0.0823 0.0829 0.1471 0.1741 0.1981 0.1256 0.2190 0.0892 0.4819 0.2738 0.0940 0.1184 0.1317 0.1750 0.2389 0.6056 0.6185 0.2994 0.1932 0.2004 0.2514 0.2666 0.2967 0.3069 1.3349 0.4214 0.4345 0.4412 0.8196 0.7406 4.5960 5.5712 1.6803 1.8453 1.8605 1.8703 1.8982 1.9203 7.6481 7.8458 7.9821 8.1045 8.2228 8.3385 8.5754 8.8230 8.9350 9.0161 9.5023 0.1210 0.0978 0.6221 0.6754 1.2767 1.3141 5.8143 0.1645 3.1481 2.1989 15.2775 25.2928 34.4474 14.5105 4.3746 22.3772 1.0861 6.4433 55.3426 25.4648 17.2388 11.7918 21.5733 9.2738 11.0621 33.6695 12.9202 9.5982 97.9541 135.7524 15.9122 81.3964 2.1125 82.1177 348.7200 402.2411 203.3392 190.1954 405.5075 428.1625 347.3283 176.5135 227.2168 206.4249 5.2904 24.3375 193.5884 847.4002 775.0646 48.5503 115.7220 210.4399 423.7546 220.3622 31.8004 341.4073 38.8318 0.02 0.08 -0.05 -0.05 -0.15 0.09 0.27 0.15 -0.35 -0.15 0.42 0.06 0.01 -0.11 0.01 0.00 -0.14 0.01 0.02 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CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 668.0625627557 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216897856 0.000000 1.405504 0.000000 1.427849 2.313913 0.000000 1.432293 2.324000 2.296198 0.000000 1.462809 2.355624 2.376868 2.364196 0.000000 1.991659 2.311367 2.927243 3.067705 0.960058 0.000000 2.940268 4.088674 2.914019 3.659550 2.006518 2.563299 0.000000 3.961685 5.178362 4.380211 4.011200 2.927451 3.571879 2.105384 0.000000 3.065756 4.222673 1.945464 3.442371 3.462938 4.203264 2.761945 4.100720 0.000000 4.003123 5.078735 4.664751 2.911083 3.974581 4.793772 4.415487 3.274890 4.740181 0.000000 3.235005 4.198549 4.041760 2.048230 3.399211 4.178779 4.228050 3.477851 4.476422 0.967945 0.000000 3.816149 5.004209 3.558526 2.939060 4.417831 5.352600 4.376303 4.333281 2.963166 2.827568 2.809155 0.000000 3.017760 4.109977 2.837761 2.114483 3.842389 4.727969 4.161613 4.386410 2.758053 2.901646 2.553618 0.968047 0.000000 3.933192 5.076877 4.623055 3.139990 3.555719 4.346743 3.787184 2.372961 4.630149 0.980684 1.515778 3.280130 3.361606 0.000000 3.900710 5.122494 3.959102 2.886022 4.268960 5.211323 4.290984 3.806308 3.515101 1.912713 2.105980 0.978001 1.506647 2.407636 0.000000 3.870271 4.976299 4.579511 3.739790 2.850330 3.445025 2.715169 0.975861 4.628511 2.788696 2.949589 4.446659 4.412061 1.843407 3.788523 0.000000 3.019916 4.043252 3.877582 3.067164 1.933942 2.508510 2.342819 1.498512 4.280229 2.925665 2.757154 4.366739 4.123737 2.156204 3.830078 0.974916 0.000000 3.795663 5.015178 3.613103 4.332378 2.928592 3.509777 0.972335 1.964679 2.925483 4.590405 4.598859 4.456866 4.449917 3.905906 4.348022 2.828497 2.788533 0.000000 3.783813 5.079744 3.306926 4.197565 3.277123 3.985542 1.522051 2.510481 2.160123 4.514845 4.539005 3.818314 3.894874 3.989933 3.870753 3.344104 3.309652 0.978193 0.000000 3.824800 5.077612 2.862197 3.997206 4.035856 4.838343 2.974324 3.969998 0.969769 4.690767 4.624825 2.823391 2.944089 4.547682 3.334104 4.603931 4.458551 2.821322 1.882499 0.000000 3.800382 5.099855 3.043519 3.613284 4.134532 5.027282 3.363131 3.912899 1.514955 3.978915 3.975062 1.887310 2.187275 3.984286 2.435407 4.412412 4.330930 3.246201 2.373482 0.978067 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6145,.1713,-.0769;-2.9691,.5368,-.1604;-1.4823,-1.2286,-.3245;-.863,.8444,-1.0936;-1.0736,.5152,1.238;-1.8016,.7327,1.8248;.247,-.8,1.9814;1.7679,.6548,1.9283;.0986,-2.3621,-.2915;1.8132,1.9894,-1.062;.8506,1.9643,-1.1603;1.4572,-.5666,-2.2177;.5127,-.3658,-2.1489;1.9241,1.8883,-.0929;1.8563,.2495,-1.8554;1.537,1.5702,1.6811;.5769,1.477,1.5396;1.1182,-1.1816,2.1835;1.2855,-1.7532,1.4075;1.0456,-2.5701,-.2715;1.4026,-1.9668,-.9535; 0.8325525 0.6788788 0.6630349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.053643248795 -783.053643249 1 7.806906012094e+02 -3.208601358410e+03 9.768162409815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.100S Wed Jun 28 09:00:18 2023 -24.51571 -24.50998 -24.50729 -19.00047 -18.99726 -18.99361 -18.99346 -18.99019 -18.98506 -6.72617 -1.06499 -1.02320 -1.01991 -0.89639 -0.89111 -0.88480 -0.88053 -0.87311 -0.86758 -0.44722 -0.40683 -0.40278 -0.40206 -0.39536 -0.39425 -0.38479 -0.36950 -0.36520 -0.31258 -0.29419 -0.28737 -0.28467 -0.28443 -0.27239 -0.27074 -0.26509 -0.25427 -0.24741 -0.23665 -0.22561 -0.19760 -0.19425 -0.19391 -0.18848 -0.18469 -0.18037 0.10244 0.13001 0.14160 0.14194 0.19359 0.19982 0.20304 0.21806 0.22615 0.23704 0.25563 0.25903 0.26651 0.26787 0.27139 0.27538 0.28291 0.29056 0.30226 0.30648 0.30900 0.33450 0.33848 0.34373 0.34760 0.34918 0.35339 0.36055 0.36507 0.37201 0.37582 0.38664 0.38878 0.39944 0.41294 0.41765 0.42119 0.42258 0.43280 0.43667 0.44489 0.45812 0.46199 0.49234 0.50441 0.51605 0.52575 0.54571 0.55456 0.56993 0.58280 0.58581 0.61872 0.62576 0.63535 0.65188 0.66171 0.67108 0.68747 0.69536 0.70187 0.70481 0.71042 0.72546 0.74635 0.75886 0.77136 0.77215 0.78621 0.90045 1.06632 1.07288 1.08147 1.09327 1.10511 1.12090 1.14292 1.14550 1.15314 1.15361 1.15900 1.16963 1.17772 1.18832 1.19245 1.19916 1.21402 1.22770 1.23904 1.28144 1.34559 1.37726 1.38772 1.39120 1.40451 1.42264 1.42635 1.44887 1.45392 1.47859 1.48680 1.50172 1.50628 1.51987 1.52995 1.53775 1.54240 1.55629 1.56618 1.58220 1.58766 1.60562 1.61321 1.62251 1.63528 1.65051 1.65916 1.68230 1.69641 1.71675 1.72062 1.76368 1.78302 1.81990 1.87291 1.88036 1.90000 1.93279 1.94741 1.97811 2.12924 2.16007 2.19380 2.19955 2.22883 2.24193 2.26976 2.32150 2.32591 2.33170 2.38162 2.39176 2.42382 2.44913 2.47055 2.48571 2.49378 2.68319 2.69019 2.72380 2.74069 2.75477 2.78687 2.79878 2.81981 2.89156 2.91518 2.95750 3.17235 3.21256 3.21822 3.24905 3.25455 3.26362 3.27060 3.27530 3.27913 3.28288 3.28558 3.29167 3.34987 3.48024 3.48173 3.48955 3.49875 3.50213 3.64320 3.79085 3.80976 3.81553 3.84735 3.86423 3.91769 3.93733 3.93988 3.94796 3.96818 3.97223 4.00195 4.01517 4.03572 4.04193 4.05350 4.06085 4.06728 4.08518 4.10546 4.22636 4.35029 4.36227 4.48063 4.77851 4.79255 5.13976 5.14412 5.15729 5.16423 5.17143 5.18538 5.44846 5.49500 5.51228 5.53257 5.56540 5.58654 5.68035 5.76200 5.76864 5.78779 5.79406 5.83447 6.44967 6.46266 6.48342 6.52230 6.54519 6.58946 6.59190 6.73939 6.76176 14.67682 50.02521 50.03058 50.03155 50.03529 50.04616 50.06345 66.95919 66.96820 66.97878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.145735 -0.440740 -0.511273 -0.534500 -0.920262 0.282919 0.330314 0.327632 0.280346 -0.651030 0.268032 -0.640069 0.274213 0.376923 0.351381 -0.658456 0.336142 -0.689545 0.370483 -0.661843 0.363598 -1.00000 -2.0201 0.8845 0.9901 2.4174 -85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020 -2.4304 -1.2816 3.7120 -1.5364 -4.0583 1.9020 13.4202 14.1029 -8.4186 -37.7086 -12.0030 14.6598 -44.1086 6.7866 -2.1983 -2.7361 -1113.1280 -921.5036 -862.5362 -14.4990 -6.3945 -6.7849 -3.2783 -12.0423 10.8132 -361.6944 -325.9320 -300.3182 10.3296 -0.4735 -5.0150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0536432 RMSD=2.052e-09 Dipole=-0.8813017,0.2048327,0.2930406 Quadrupole=-0.7271825,-0.9477799,1.6749623,-2.3410583,-2.8371841,1.6297748 PG=C01 [X(B1F3H11O6)] 0 -1.5004506485 -0.3669364521 -0.0018233235 0 -2.8960973932 -0.4814552228 -0.1222289323 0 -0.9360437099 -1.6549528327 0.2455859204 0 -0.940234431 0.1007838922 -1.2342432617 0 -1.155879722 0.5618128558 1.0745163083 0 -1.9437691836 0.7402497088 1.5932669529 0 0.4638777304 0.0551030534 2.144911503 0 1.4701767164 1.7858716754 1.4934161364 0 0.9111960808 -2.1706965365 0.5719962611 0 1.2551850081 1.9355742708 -1.7709779929 0 0.3520518833 1.5880905672 -1.7938507738 0 1.7522967956 -0.8428220202 -1.9399056689 0 0.7893327279 -0.9261110332 -1.8862573457 0 1.3433676418 2.2188743452 -0.8362555218 0 1.865406399 0.1281580166 -1.9100763964 0 0.9839946015 2.4411103727 0.9580718478 0 0.1061667007 2.0188556154 0.9183220915 0 1.398760718 0.0507013996 2.4121376005 0 1.7705347363 -0.6772299615 1.8747722498 0 1.8743293673 -2.0619939533 0.6037657641 0 2.0640758324 -1.6580505457 -0.2665450631 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5005,-.3669,-.0018;-2.8961,-.4815,-.1222;-.936,-1.655,.2456;-.9402,.1008,-1.2342;-1.1559,.5618,1.0745;-1.9438,.7402,1.5933;.4639,.0551,2.1449;1.4702,1.7859,1.4934;.9112,-2.1707,.572;1.2552,1.9356,-1.771;.3521,1.5881,-1.7939;1.7523,-.8428,-1.9399;.7893,-.9261,-1.8863;1.3434,2.2189,-.8363;1.8654,.1282,-1.9101;.984,2.4411,.9581;.1062,2.0189,.9183;1.3988,.0507,2.4121;1.7705,-.6772,1.8748;1.8743,-2.062,.6038;2.0641,-1.6581,-.2665; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 668.0625627557 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216897856 0.000000 1.405504 0.000000 1.427849 2.313913 0.000000 1.432293 2.324000 2.296198 0.000000 1.462809 2.355624 2.376868 2.364196 0.000000 1.991659 2.311367 2.927243 3.067705 0.960058 0.000000 2.940268 4.088674 2.914019 3.659550 2.006518 2.563299 0.000000 3.961685 5.178362 4.380211 4.011200 2.927451 3.571879 2.105384 0.000000 3.065756 4.222673 1.945464 3.442371 3.462938 4.203264 2.761945 4.100720 0.000000 4.003123 5.078735 4.664751 2.911083 3.974581 4.793772 4.415487 3.274890 4.740181 0.000000 3.235005 4.198549 4.041760 2.048230 3.399211 4.178779 4.228050 3.477851 4.476422 0.967945 0.000000 3.816149 5.004209 3.558526 2.939060 4.417831 5.352600 4.376303 4.333281 2.963166 2.827568 2.809155 0.000000 3.017760 4.109977 2.837761 2.114483 3.842389 4.727969 4.161613 4.386410 2.758053 2.901646 2.553618 0.968047 0.000000 3.933192 5.076877 4.623055 3.139990 3.555719 4.346743 3.787184 2.372961 4.630149 0.980684 1.515778 3.280130 3.361606 0.000000 3.900710 5.122494 3.959102 2.886022 4.268960 5.211323 4.290984 3.806308 3.515101 1.912713 2.105980 0.978001 1.506647 2.407636 0.000000 3.870271 4.976299 4.579511 3.739790 2.850330 3.445025 2.715169 0.975861 4.628511 2.788696 2.949589 4.446659 4.412061 1.843407 3.788523 0.000000 3.019916 4.043252 3.877582 3.067164 1.933942 2.508510 2.342819 1.498512 4.280229 2.925665 2.757154 4.366739 4.123737 2.156204 3.830078 0.974916 0.000000 3.795663 5.015178 3.613103 4.332378 2.928592 3.509777 0.972335 1.964679 2.925483 4.590405 4.598859 4.456866 4.449917 3.905906 4.348022 2.828497 2.788533 0.000000 3.783813 5.079744 3.306926 4.197565 3.277123 3.985542 1.522051 2.510481 2.160123 4.514845 4.539005 3.818314 3.894874 3.989933 3.870753 3.344104 3.309652 0.978193 0.000000 3.824800 5.077612 2.862197 3.997206 4.035856 4.838343 2.974324 3.969998 0.969769 4.690767 4.624825 2.823391 2.944089 4.547682 3.334104 4.603931 4.458551 2.821322 1.882499 0.000000 3.800382 5.099855 3.043519 3.613284 4.134532 5.027282 3.363131 3.912899 1.514955 3.978915 3.975062 1.887310 2.187275 3.984286 2.435407 4.412412 4.330930 3.246201 2.373482 0.978067 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6145,.1713,-.0769;-2.9691,.5368,-.1604;-1.4823,-1.2286,-.3245;-.863,.8444,-1.0936;-1.0736,.5152,1.238;-1.8016,.7327,1.8248;.247,-.8,1.9814;1.7679,.6548,1.9283;.0986,-2.3621,-.2915;1.8132,1.9894,-1.062;.8506,1.9643,-1.1603;1.4572,-.5666,-2.2177;.5127,-.3658,-2.1489;1.9241,1.8883,-.0929;1.8563,.2495,-1.8554;1.537,1.5702,1.6811;.5769,1.477,1.5396;1.1182,-1.1816,2.1835;1.2855,-1.7532,1.4075;1.0456,-2.5701,-.2715;1.4026,-1.9668,-.9535; 0.8325525 0.6788788 0.6630349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.37D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.053643248795 -783.053643249 1 7.806906012094e+02 -3.208601358410e+03 9.768162409815e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1040.300S Wed Jun 28 09:02:47 2023 -24.51571 -24.50998 -24.50729 -19.00047 -18.99726 -18.99361 -18.99346 -18.99019 -18.98506 -6.72617 -1.06499 -1.02320 -1.01991 -0.89639 -0.89111 -0.88480 -0.88053 -0.87311 -0.86758 -0.44722 -0.40683 -0.40278 -0.40206 -0.39536 -0.39425 -0.38479 -0.36950 -0.36520 -0.31258 -0.29419 -0.28737 -0.28467 -0.28443 -0.27239 -0.27074 -0.26509 -0.25427 -0.24741 -0.23665 -0.22561 -0.19760 -0.19425 -0.19391 -0.18848 -0.18469 -0.18037 0.10244 0.13001 0.14160 0.14194 0.19359 0.19982 0.20304 0.21806 0.22615 0.23704 0.25563 0.25903 0.26651 0.26787 0.27139 0.27538 0.28291 0.29056 0.30226 0.30648 0.30900 0.33450 0.33848 0.34373 0.34760 0.34918 0.35339 0.36055 0.36507 0.37201 0.37582 0.38664 0.38878 0.39944 0.41294 0.41765 0.42119 0.42258 0.43280 0.43667 0.44489 0.45812 0.46199 0.49234 0.50441 0.51605 0.52575 0.54571 0.55456 0.56993 0.58280 0.58581 0.61872 0.62576 0.63535 0.65188 0.66171 0.67108 0.68747 0.69536 0.70187 0.70481 0.71042 0.72546 0.74635 0.75886 0.77136 0.77215 0.78621 0.90045 1.06632 1.07288 1.08147 1.09327 1.10511 1.12090 1.14292 1.14550 1.15314 1.15361 1.15900 1.16963 1.17772 1.18832 1.19245 1.19916 1.21402 1.22770 1.23904 1.28144 1.34559 1.37726 1.38772 1.39120 1.40451 1.42264 1.42635 1.44887 1.45392 1.47859 1.48680 1.50172 1.50628 1.51987 1.52995 1.53775 1.54240 1.55629 1.56618 1.58220 1.58766 1.60562 1.61321 1.62251 1.63528 1.65051 1.65916 1.68230 1.69641 1.71675 1.72062 1.76368 1.78302 1.81990 1.87291 1.88036 1.90000 1.93279 1.94741 1.97811 2.12924 2.16007 2.19380 2.19955 2.22883 2.24193 2.26976 2.32150 2.32591 2.33170 2.38162 2.39176 2.42382 2.44913 2.47055 2.48571 2.49378 2.68319 2.69019 2.72380 2.74069 2.75477 2.78687 2.79878 2.81981 2.89156 2.91518 2.95750 3.17235 3.21256 3.21822 3.24905 3.25455 3.26362 3.27060 3.27530 3.27913 3.28288 3.28558 3.29167 3.34987 3.48024 3.48173 3.48955 3.49875 3.50213 3.64320 3.79085 3.80976 3.81553 3.84735 3.86423 3.91769 3.93733 3.93988 3.94796 3.96818 3.97223 4.00195 4.01517 4.03572 4.04193 4.05350 4.06085 4.06728 4.08518 4.10546 4.22636 4.35029 4.36227 4.48063 4.77851 4.79255 5.13976 5.14412 5.15729 5.16423 5.17143 5.18538 5.44846 5.49500 5.51228 5.53257 5.56540 5.58654 5.68035 5.76200 5.76864 5.78779 5.79406 5.83447 6.44967 6.46266 6.48342 6.52230 6.54519 6.58946 6.59190 6.73939 6.76176 14.67682 50.02521 50.03058 50.03155 50.03529 50.04616 50.06345 66.95919 66.96820 66.97878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.145735 -0.440740 -0.511273 -0.534500 -0.920262 0.282919 0.330314 0.327632 0.280346 -0.651030 0.268032 -0.640069 0.274213 0.376923 0.351381 -0.658456 0.336142 -0.689545 0.370483 -0.661843 0.363598 -1.00000 -2.0201 0.8845 0.9901 2.4174 -85.6330 -84.4842 -79.4906 -1.5364 -4.0583 1.9020 -2.4304 -1.2816 3.7120 -1.5364 -4.0583 1.9020 13.4202 14.1029 -8.4186 -37.7086 -12.0030 14.6598 -44.1086 6.7866 -2.1983 -2.7361 -1113.1280 -921.5036 -862.5362 -14.4990 -6.3945 -6.7849 -3.2783 -12.0423 10.8132 -361.6944 -325.9320 -300.3182 10.3296 -0.4735 -5.0150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0536432 RMSD=2.052e-09 Dipole=-0.8813017,0.2048327,0.2930406 Quadrupole=-0.7271825,-0.9477799,1.6749623,-2.3410583,-2.8371841,1.6297748 PG=C01 [X(B1F3H11O6)] 0 -1.5004506485 -0.3669364521 -0.0018233235 0 -2.8960973932 -0.4814552228 -0.1222289323 0 -0.9360437099 -1.6549528327 0.2455859204 0 -0.940234431 0.1007838922 -1.2342432617 0 -1.155879722 0.5618128558 1.0745163083 0 -1.9437691836 0.7402497088 1.5932669529 0 0.4638777304 0.0551030534 2.144911503 0 1.4701767164 1.7858716754 1.4934161364 0 0.9111960808 -2.1706965365 0.5719962611 0 1.2551850081 1.9355742708 -1.7709779929 0 0.3520518833 1.5880905672 -1.7938507738 0 1.7522967956 -0.8428220202 -1.9399056689 0 0.7893327279 -0.9261110332 -1.8862573457 0 1.3433676418 2.2188743452 -0.8362555218 0 1.865406399 0.1281580166 -1.9100763964 0 0.9839946015 2.4411103727 0.9580718478 0 0.1061667007 2.0188556154 0.9183220915 0 1.398760718 0.0507013996 2.4121376005 0 1.7705347363 -0.6772299615 1.8747722498 0 1.8743293673 -2.0619939533 0.6037657641 0 2.0640758324 -1.6580505457 -0.2665450631 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5005,-.3669,-.0018;-2.8961,-.4815,-.1222;-.936,-1.655,.2456;-.9402,.1008,-1.2342;-1.1559,.5618,1.0745;-1.9438,.7402,1.5933;.4639,.0551,2.1449;1.4702,1.7859,1.4934;.9112,-2.1707,.572;1.2552,1.9356,-1.771;.3521,1.5881,-1.7939;1.7523,-.8428,-1.9399;.7893,-.9261,-1.8863;1.3434,2.2189,-.8363;1.8654,.1282,-1.9101;.984,2.4411,.9581;.1062,2.0189,.9183;1.3988,.0507,2.4121;1.7705,-.6772,1.8748;1.8743,-2.062,.6038;2.0641,-1.6581,-.2665; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 668.0625627557 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0216897856 0.000000 1.405504 0.000000 1.427849 2.313913 0.000000 1.432293 2.324000 2.296198 0.000000 1.462809 2.355624 2.376868 2.364196 0.000000 1.991659 2.311367 2.927243 3.067705 0.960058 0.000000 2.940268 4.088674 2.914019 3.659550 2.006518 2.563299 0.000000 3.961685 5.178362 4.380211 4.011200 2.927451 3.571879 2.105384 0.000000 3.065756 4.222673 1.945464 3.442371 3.462938 4.203264 2.761945 4.100720 0.000000 4.003123 5.078735 4.664751 2.911083 3.974581 4.793772 4.415487 3.274890 4.740181 0.000000 3.235005 4.198549 4.041760 2.048230 3.399211 4.178779 4.228050 3.477851 4.476422 0.967945 0.000000 3.816149 5.004209 3.558526 2.939060 4.417831 5.352600 4.376303 4.333281 2.963166 2.827568 2.809155 0.000000 3.017760 4.109977 2.837761 2.114483 3.842389 4.727969 4.161613 4.386410 2.758053 2.901646 2.553618 0.968047 0.000000 3.933192 5.076877 4.623055 3.139990 3.555719 4.346743 3.787184 2.372961 4.630149 0.980684 1.515778 3.280130 3.361606 0.000000 3.900710 5.122494 3.959102 2.886022 4.268960 5.211323 4.290984 3.806308 3.515101 1.912713 2.105980 0.978001 1.506647 2.407636 0.000000 3.870271 4.976299 4.579511 3.739790 2.850330 3.445025 2.715169 0.975861 4.628511 2.788696 2.949589 4.446659 4.412061 1.843407 3.788523 0.000000 3.019916 4.043252 3.877582 3.067164 1.933942 2.508510 2.342819 1.498512 4.280229 2.925665 2.757154 4.366739 4.123737 2.156204 3.830078 0.974916 0.000000 3.795663 5.015178 3.613103 4.332378 2.928592 3.509777 0.972335 1.964679 2.925483 4.590405 4.598859 4.456866 4.449917 3.905906 4.348022 2.828497 2.788533 0.000000 3.783813 5.079744 3.306926 4.197565 3.277123 3.985542 1.522051 2.510481 2.160123 4.514845 4.539005 3.818314 3.894874 3.989933 3.870753 3.344104 3.309652 0.978193 0.000000 3.824800 5.077612 2.862197 3.997206 4.035856 4.838343 2.974324 3.969998 0.969769 4.690767 4.624825 2.823391 2.944089 4.547682 3.334104 4.603931 4.458551 2.821322 1.882499 0.000000 3.800382 5.099855 3.043519 3.613284 4.134532 5.027282 3.363131 3.912899 1.514955 3.978915 3.975062 1.887310 2.187275 3.984286 2.435407 4.412412 4.330930 3.246201 2.373482 0.978067 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6145,.1713,-.0769;-2.9691,.5368,-.1604;-1.4823,-1.2286,-.3245;-.863,.8444,-1.0936;-1.0736,.5152,1.238;-1.8016,.7327,1.8248;.247,-.8,1.9814;1.7679,.6548,1.9283;.0986,-2.3621,-.2915;1.8132,1.9894,-1.062;.8506,1.9643,-1.1603;1.4572,-.5666,-2.2177;.5127,-.3658,-2.1489;1.9241,1.8883,-.0929;1.8563,.2495,-1.8554;1.537,1.5702,1.6811;.5769,1.477,1.5396;1.1182,-1.1816,2.1835;1.2855,-1.7532,1.4075;1.0456,-2.5701,-.2715;1.4026,-1.9668,-.9535; 0.8325525 0.6788788 0.6630349 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.22D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.057690717057 -783.093565202573 -0.035874485516 -783.093772241874 -0.000207039300 -783.094110164307 -0.000337922434 -783.094132865455 -0.000022701148 -783.094133951389 -0.000001085933 -783.094134056626 -0.000000105237 -783.094134072613 -0.000000015988 -783.094134072738 -0.000000000125 -783.094134072834 -0.000000000096 -783.094134073 10 7.805546774277e+02 -3.208877652221e+03 9.771879677502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1341S Wed Jun 28 09:05:35 2023 -24.51113 -24.50564 -24.50363 -18.99527 -18.99512 -18.99164 -18.99147 -18.98818 -18.98299 -6.71344 -1.05884 -1.01781 -1.01457 -0.89245 -0.88668 -0.88085 -0.87559 -0.86934 -0.86378 -0.44098 -0.40213 -0.39898 -0.39822 -0.39163 -0.39060 -0.38035 -0.36428 -0.35985 -0.30865 -0.29169 -0.28461 -0.28263 -0.28244 -0.27031 -0.26893 -0.26267 -0.25160 -0.24513 -0.23365 -0.22199 -0.19395 -0.19251 -0.19227 -0.18690 -0.18329 -0.17893 0.10308 0.13031 0.14110 0.14228 0.19270 0.19929 0.20195 0.21478 0.22324 0.23566 0.25419 0.25852 0.26450 0.26582 0.26913 0.27120 0.27709 0.28695 0.29857 0.30512 0.30550 0.32904 0.33467 0.34095 0.34232 0.34679 0.34859 0.35589 0.35965 0.36375 0.37306 0.38232 0.38299 0.39175 0.39615 0.39898 0.40954 0.41848 0.42277 0.42685 0.43995 0.44862 0.45148 0.48238 0.48542 0.50619 0.51212 0.52195 0.53055 0.54058 0.54841 0.55596 0.58630 0.58804 0.59752 0.60510 0.61278 0.62432 0.62853 0.63849 0.64875 0.65576 0.66376 0.67519 0.68232 0.68853 0.70285 0.71051 0.73403 0.74005 0.74219 0.75525 0.77059 0.78120 0.78945 0.80077 0.82507 0.84022 0.86081 0.88397 0.89365 0.90187 0.91577 0.92283 0.95033 0.95811 0.97523 0.97890 0.99385 1.00774 1.02568 1.03366 1.04131 1.04502 1.05905 1.06592 1.07296 1.07952 1.08655 1.09311 1.10409 1.11411 1.12028 1.12265 1.13499 1.14106 1.15247 1.16114 1.17186 1.18012 1.18482 1.18880 1.19843 1.21346 1.22586 1.25220 1.25541 1.26519 1.27360 1.28495 1.29300 1.30279 1.30965 1.31888 1.33778 1.34896 1.35392 1.36151 1.37256 1.39046 1.39951 1.41548 1.41791 1.43760 1.44584 1.45233 1.46199 1.47589 1.48337 1.48579 1.49578 1.50137 1.50513 1.52685 1.53161 1.54709 1.56367 1.57605 1.58200 1.60036 1.60441 1.60681 1.62605 1.63987 1.65586 1.66527 1.67967 1.71517 1.72462 1.74370 1.75248 1.76430 1.77616 1.78563 1.79219 1.81423 1.83148 1.84628 1.88164 1.89467 1.92900 1.93249 2.02218 2.03789 2.05520 2.06791 2.08132 2.09496 2.12401 2.13665 2.14585 2.16564 2.17487 2.19753 2.23499 2.24094 2.29308 2.30902 2.31372 2.34831 2.35461 2.39528 2.40561 2.48332 2.62128 2.66953 2.70597 2.78072 2.79333 2.80982 2.82478 2.83366 2.85233 2.85672 2.86285 2.94450 2.95034 2.96879 2.98257 2.99586 3.01712 3.16375 3.19872 3.25485 3.26336 3.29312 3.30990 3.33596 3.40034 3.41670 3.42712 3.44529 3.45126 3.46650 3.48271 3.49767 3.51097 3.51184 3.53063 3.54700 3.55917 3.58303 3.58843 3.59750 3.60417 3.62351 3.66315 3.69627 3.70521 3.72145 3.73790 3.74749 3.76494 3.89598 4.02638 4.04476 4.05556 4.07266 4.08611 4.13204 4.18495 4.20306 4.21766 4.23556 4.25931 4.27365 4.29449 4.31472 4.31724 4.33933 4.36119 4.41810 4.43919 4.44446 4.46857 4.48212 4.51629 4.74946 4.76554 4.79064 4.79986 4.80638 4.81405 4.82759 4.83390 4.85398 4.85814 4.87905 4.89203 4.91024 4.92062 4.95023 4.96964 4.98611 4.99743 5.00143 5.03212 5.04054 5.05014 5.07203 5.09461 5.13871 5.14360 5.14498 5.15234 5.15542 5.15993 5.19359 5.20365 5.24135 5.27917 5.30663 5.31456 5.31855 5.33295 5.33861 5.34838 5.36457 5.37840 5.38939 5.40604 5.41937 5.43495 5.44707 5.45829 5.46740 5.47792 5.50966 5.53410 5.54401 5.56385 5.57672 5.57830 5.58970 5.59268 5.60852 5.65833 5.69682 5.71362 5.72261 5.73666 5.74239 5.74818 5.75718 5.76276 5.76629 5.77825 5.79804 5.83757 5.86656 5.90606 5.92148 5.96597 5.97431 5.99934 6.07322 6.20583 6.53195 6.59452 6.61054 6.63633 6.67894 6.70845 6.78547 6.79036 6.79107 6.79441 6.79577 6.84641 6.85449 6.87084 6.87989 6.99120 7.00231 7.05242 7.07530 7.09237 7.10514 7.14189 7.15259 7.15754 7.17930 7.18431 7.19309 7.20138 7.22051 7.23068 7.25543 7.28184 7.35400 7.46764 7.50093 7.51263 7.54727 7.55681 7.80914 8.15750 8.19653 14.48800 14.49080 14.49498 14.49757 14.50648 14.51653 14.52012 14.52376 14.52730 14.54591 14.56551 14.57361 14.59040 14.60651 14.61819 14.63650 14.65507 14.67330 14.76825 14.78943 14.78975 14.80887 14.81101 14.82032 15.11068 15.22373 15.22655 15.23539 15.23909 15.24526 16.11944 19.47300 19.48047 19.49743 19.50602 19.51449 19.52755 19.54200 19.55661 19.58932 19.61011 19.62916 19.68587 19.70580 19.76717 19.78600 50.15019 50.15256 50.15855 50.17347 50.18063 50.30362 67.10924 67.19992 67.20792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.285990 -0.524221 -0.589316 -0.474696 -0.828043 0.245335 0.343898 0.330762 0.308248 -0.686904 0.281196 -0.646878 0.271306 0.388210 0.350878 -0.702444 0.342087 -0.740588 0.371562 -0.683353 0.356970 -1.00000 -1.7110 0.8174 0.9296 2.1119 -84.5276 -83.4326 -78.5948 -1.4782 -3.8536 1.7837 -2.3426 -1.2476 3.5902 -1.4782 -3.8536 1.7837 15.2158 12.9888 -8.1044 -35.2472 -11.7096 13.7934 -41.6116 6.4358 -2.0777 -2.7435 -1105.6176 -911.1875 -853.8177 -12.1206 -6.4926 -7.5603 -3.5811 -10.8456 10.0130 -355.2730 -320.3879 -296.9529 9.7151 -0.2769 -5.2467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF9 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0941341 RMSD=3.019e-09 Dipole=-0.7564162,0.209826,0.2723176 Quadrupole=-0.7080847,-0.9323138,1.6403984,-2.2333968,-2.6883331,1.5615379 PG=C01 [X(B1F3H11O6)] 0 -1.5004506485 -0.3669364521 -0.0018233235 0 -2.8960973932 -0.4814552228 -0.1222289323 0 -0.9360437099 -1.6549528327 0.2455859204 0 -0.940234431 0.1007838922 -1.2342432617 0 -1.155879722 0.5618128558 1.0745163083 0 -1.9437691836 0.7402497088 1.5932669529 0 0.4638777304 0.0551030534 2.144911503 0 1.4701767164 1.7858716754 1.4934161364 0 0.9111960808 -2.1706965365 0.5719962611 0 1.2551850081 1.9355742708 -1.7709779929 0 0.3520518833 1.5880905672 -1.7938507738 0 1.7522967956 -0.8428220202 -1.9399056689 0 0.7893327279 -0.9261110332 -1.8862573457 0 1.3433676418 2.2188743452 -0.8362555218 0 1.865406399 0.1281580166 -1.9100763964 0 0.9839946015 2.4411103727 0.9580718478 0 0.1061667007 2.0188556154 0.9183220915 0 1.398760718 0.0507013996 2.4121376005 0 1.7705347363 -0.6772299615 1.8747722498 0 1.8743293673 -2.0619939533 0.6037657641 0 2.0640758324 -1.6580505457 -0.2665450631