Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-BF3 CONF3 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8278,.5616,.4575;1.9052,.0956,1.194;-.3271,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7185;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1547,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212262/Gau-25941.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212262/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF3/o #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 6Agua-BF3 CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 -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 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3858 1.3959 1.3849 1.5221 0.9977 1.074 1.6577 1.3836 0.9655 0.9619 0.961 0.9808 0.9846 1.828 0.9596 0.9888 1.7434 1.6948 0.9639 0.9594 0.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.2178 111.8093 107.5936 110.6776 109.1594 107.2571 112.1177 114.657 106.2927 102.0463 106.3939 107.6237 155.6079 117.7344 101.0688 106.8203 163.2972 100.8243 103.8167 103.9194 99.1446 105.19 111.6631 109.083 104.027 101.8838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 9 8 1 9 8 1 -1 -1 -1 -2 -2 -2 167.6014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2182 167.3746 183.8115 187.3566 183.5825 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 66.1765 -172.5066 -53.4261 67.8909 -173.3842 -52.0672 -75.2153 36.4873 46.6724 158.375 -143.9213 -26.557 94.3926 -148.2431 -0.495 -112.2476 -2.4336 106.3334 58.8823 -48.4482 107.3306 94.6739 -13.0191 -144.0576 108.2494 -15.2404 95.2165 -110.4569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 687.1186976230 22 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= 292 RedAO= T EigKep= 1.47D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00196 0.00369 0.00495 0.00759 0.00871 0.01200 0.01542 0.02188 0.02370 0.02807 0.02862 0.03469 0.03590 0.04056 0.04709 0.05231 0.05342 0.05687 0.06052 0.06707 0.07191 0.07327 0.07924 0.08023 0.08873 0.10574 0.11302 0.12136 0.12624 0.14232 0.14687 0.16029 0.16510 0.17858 0.18545 0.20442 0.21294 0.25450 0.25826 0.28300 0.33099 0.35740 0.44289 0.46059 0.47753 0.48449 0.50041 0.50285 0.51218 0.53930 0.54395 0.55000 0.55329 0.55655 0.56020 0.56143 0.82499 0.95747 1.66434 -6.10861542e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.64020 2.65684 2.62766 2.88068 1.87608 2.00549 3.22358 2.70311 1.83446 1.82879 1.81875 1.85408 1.85507 3.51591 1.81904 1.87355 3.37328 3.21720 1.83236 1.81676 1.83907 1.91781 1.97050 1.87129 1.93688 1.89807 1.86615 1.94439 1.96731 1.86642 1.76152 1.86662 1.87767 2.63541 2.11349 1.79235 1.86915 2.76290 1.71979 1.80256 1.88374 1.79856 1.86223 2.22631 2.08734 1.84660 1.79383 2.90225 3.15501 2.88421 3.21917 3.27371 3.20791 1.04848 -3.13642 -1.02434 1.07395 -3.11691 -1.01863 -1.33713 0.60536 0.76087 2.70336 -2.54507 -0.43487 1.66285 -2.51013 0.02695 -1.92569 -0.17943 1.70074 1.01102 -0.85682 1.86785 1.94885 -0.03392 -2.13843 2.16198 0.07811 2.23162 -2.15350 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00002 -0.00005 -0.00000 0.00035 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00018 0.00005 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00004 0.00005 -0.00005 0.00019 -0.00003 0.00018 0.00023 0.00000 0.00000 -0.00015 0.00017 -0.00001 -0.00011 0.00001 0.00004 0.00030 -0.00026 0.00001 -0.00004 -0.00010 -0.00006 0.00005 0.00005 0.00009 -0.00000 0.00015 0.00016 0.00012 0.00014 0.00013 0.00014 -0.00010 -0.00012 -0.00015 -0.00017 -0.00019 -0.00003 -0.00012 0.00004 0.00038 0.00021 -0.00027 -0.00026 -0.00016 -0.00019 0.00003 -0.00031 -0.00019 -0.00001 0.00011 0.00023 0.00054 -0.00030 -0.00002 0.00008 -0.00003 -0.00008 -0.00003 -0.00004 0.00007 -0.00007 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00001 -0.00003 -0.00001 0.00010 -0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00003 -0.00007 -0.00005 -0.00000 -0.00004 0.00019 0.00004 0.00005 -0.00002 0.00010 -0.00001 -0.00021 -0.00002 -0.00000 0.00006 -0.00008 -0.00000 0.00011 -0.00015 0.00007 -0.00023 -0.00006 -0.00010 -0.00014 -0.00009 -0.00002 -0.00006 0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00006 0.00004 -0.00044 -0.00014 -0.00044 -0.00014 0.00009 0.00017 0.00023 0.00014 -0.00012 -0.00010 -0.00002 0.00006 0.00008 0.00034 0.00035 -0.00034 -0.00031 -0.00003 -0.00004 0.00005 -0.00001 -0.00006 -0.00008 -0.00004 0.00041 -0.00009 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00010 -0.00001 -0.00004 -0.00019 0.00015 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00012 0.00014 -0.00003 0.00014 0.00042 0.00004 0.00005 -0.00016 0.00027 -0.00001 -0.00032 -0.00001 0.00004 0.00036 -0.00034 0.00001 0.00007 -0.00025 0.00001 -0.00018 -0.00002 -0.00001 -0.00015 0.00006 0.00014 0.00006 0.00014 0.00011 0.00020 -0.00012 -0.00016 -0.00010 -0.00014 -0.00063 -0.00017 -0.00056 -0.00011 0.00047 0.00038 -0.00004 -0.00012 -0.00028 -0.00029 0.00001 -0.00025 -0.00011 0.00032 0.00046 -0.00010 0.00022 -0.00033 2.64016 2.65689 2.62766 2.88061 1.87600 2.00544 3.22399 2.70302 1.83445 1.82877 1.81874 1.85407 1.85507 3.51581 1.81903 1.87351 3.37308 3.21735 1.83235 1.81675 1.83903 1.91780 1.97054 1.87131 1.93683 1.89807 1.86616 1.94438 1.96729 1.86650 1.76140 1.86676 1.87764 2.63555 2.11391 1.79239 1.86921 2.76274 1.72006 1.80255 1.88342 1.79855 1.86227 2.22667 2.08699 1.84661 1.79390 2.90200 3.15502 2.88403 3.21915 3.27370 3.20776 1.04854 -3.13628 -1.02427 1.07409 -3.11680 -1.01843 -1.33725 0.60519 0.76078 2.70323 -2.54570 -0.43504 1.66229 -2.51024 0.02742 -1.92532 -0.17947 1.70062 1.01074 -0.85711 1.86785 1.94860 -0.03403 -2.13811 2.16244 0.07801 2.23184 -2.15383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001645 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.054504e-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 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3971 1.4059 1.3905 1.5244 0.9928 1.0613 1.7058 1.4304 0.9708 0.9678 0.9624 0.9811 0.9817 1.8605 0.9626 0.9914 1.7851 1.7025 0.9696 0.9614 0.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.8824 112.9011 107.2172 110.9751 108.7512 106.9228 111.4053 112.7187 106.9378 100.9277 106.9492 107.5825 150.998 121.0942 102.6941 107.0945 158.3023 98.5367 103.2793 107.9303 103.0501 106.6977 127.5582 119.5956 105.8024 102.7788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 9 8 1 9 8 -1 -1 -1 -2 -2 166.2866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7689 165.2533 184.4448 187.5698 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 60.0736 -179.7034 -58.6901 61.5329 -178.586 -58.363 -76.612 34.6844 43.5948 154.8912 -145.8219 -24.9163 95.2742 -143.8201 1.5443 -110.3342 -10.2806 97.4454 57.9274 -49.0922 107.0197 111.661 -1.9436 -122.5228 123.8725 4.4755 127.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0227997961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8278,.5616,.4575;1.9052,.0956,1.194;-.3272,.565,1.2414;1.068,1.8216,-.0648;.6306,-.3845,-.7184;.3476,-1.295,-.4246;-.0982,-.0599,-1.4374;-.1326,2.8807,-1.2749;-2.4256,-.0517,.465;.1548,-1.6912,3.1849;-1.1565,.3219,-2.2428;-1.9309,.0716,-1.6954;-.3847,-2.6191,.2525;-.1548,-3.4833,-.0953;-1.1296,1.305,-2.2895;-.0328,-2.5793,1.1757;-2.7823,-.6132,-.2298;-2.3487,-1.4619,-.0853;-.6935,2.9765,-2.0548;-.1091,3.2907,-2.7478;.7532,-2.1956,2.6274;1.4053,-1.5449,2.3347; 0.000000 1.385849 0.000000 1.395887 2.281701 0.000000 1.384862 2.294443 2.287256 0.000000 1.522119 2.347899 2.379073 2.342085 0.000000 2.110889 2.641962 2.586656 3.218936 0.997715 0.000000 2.198677 3.310898 2.760268 2.604571 1.073961 1.658324 0.000000 3.049845 4.243234 3.425264 2.006868 3.399109 4.288421 2.945302 0.000000 3.310692 4.394213 2.320895 3.999365 3.294185 3.166698 3.006039 4.109102 0.000000 3.601001 3.196975 3.016576 4.871753 4.143669 3.636328 4.908250 6.393355 4.091890 0.000000 3.359475 4.608325 3.589797 3.455570 2.452791 2.860469 1.383605 2.921140 3.013726 5.935607 0.000000 3.533470 4.802635 3.382376 3.835973 2.779192 2.945219 1.855500 3.361872 2.219766 5.592383 0.980845 0.000000 3.410154 3.674216 3.334590 4.682985 2.639507 1.657718 3.080182 5.713539 3.286535 3.122615 3.933345 3.663983 0.000000 4.199107 4.326034 4.266766 5.444042 3.256920 2.269220 3.677520 6.472460 4.152842 3.750641 4.482639 4.283938 0.959575 0.000000 3.453946 4.775734 3.695804 3.169481 2.901893 3.524205 1.911230 2.122856 3.332817 6.371476 0.984605 1.586282 4.734442 5.356513 0.000000 3.334955 3.303233 3.158735 4.702983 2.974038 2.086885 3.630434 5.985597 3.552347 2.204726 4.622268 4.344352 0.988776 1.564472 5.319610 0.000000 3.858126 4.949999 3.095202 4.558473 3.455276 3.209254 2.994834 4.507839 0.961889 4.631252 2.751308 1.828031 3.162990 3.893525 3.263889 3.660737 0.000000 3.805216 4.707317 3.155205 4.738733 3.230829 2.722775 2.976427 5.018482 1.515680 4.124819 3.042725 2.262447 2.304447 2.983231 3.741725 2.863989 0.963945 0.000000 3.802347 5.060471 4.100636 2.897799 3.851751 4.689124 3.155235 0.965499 4.303516 7.068403 2.701288 3.177893 6.060542 6.771952 1.743362 6.460675 4.536478 5.130170 0.000000 4.312683 5.459299 4.836419 3.277566 4.262946 5.160880 3.597731 1.529065 5.182693 7.751510 3.188434 3.845681 6.633511 7.274940 2.279166 7.060920 5.359705 5.890017 0.959393 0.000000 3.509505 2.937938 3.272486 4.846097 3.806528 3.207850 4.669981 6.463892 4.401913 0.960988 5.805435 5.570576 2.667227 3.145730 6.322578 1.694805 4.813269 4.185588 7.125143 7.728905 0.000000 2.880119 2.059729 2.940783 4.147825 3.356845 2.965646 4.323716 5.914432 4.516705 1.519217 5.567834 5.475860 2.948473 3.477971 5.994231 2.116906 4.998051 4.467208 6.642036 7.176932 0.966566 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0775,-1.1506,.0213;-1.1296,-1.9925,-.3025;-.3361,-.4973,1.2275;1.1266,-1.8318,.0825;.044,-.1177,-1.0902;-.748,.4878,-1.1285;.9064,.5183,-1.0184;2.9451,-1.051,.4154;.1761,1.7296,1.6341;-3.347,-.3217,1.2824;1.9379,1.4118,-.7902;1.5669,1.9754,-.0784;-1.9931,1.5399,-.8276;-2.4443,1.9253,-1.5818;2.6771,.8897,-.4023;-2.6422,.943,-.3803;.2982,2.5302,1.115;-.5067,2.5877,.5878;3.6446,-.4071,.2471;4.1981,-.8075,-.4265;-3.4798,-.3473,.331;-2.9572,-1.1073,.0419; 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0.000000 1.397132 0.000000 1.405938 2.294494 0.000000 1.390500 2.323241 2.304290 0.000000 1.524388 2.352985 2.382923 2.343340 0.000000 2.100957 2.587610 2.610969 3.214533 0.992778 0.000000 2.167860 3.296079 2.679973 2.613951 1.061259 1.650991 0.000000 2.895948 4.128849 3.184039 1.895507 3.333896 4.222789 2.929863 0.000000 3.104953 4.083175 2.058864 3.939870 3.131620 2.985750 2.886449 4.053104 0.000000 3.857793 3.270224 3.375266 5.121146 4.427007 3.909581 5.165024 6.493999 4.081064 0.000000 3.350142 4.621128 3.470853 3.502391 2.486567 2.899208 1.430422 2.974372 2.975146 6.198718 0.000000 3.515094 4.767389 3.258529 3.904995 2.794650 2.957320 1.881713 3.437658 2.220971 5.815033 0.981138 0.000000 3.410387 3.567702 3.369310 4.708607 2.678821 1.705845 3.119135 5.676846 3.092853 3.281068 4.004248 3.689465 0.000000 4.236987 4.267994 4.318376 5.503634 3.339912 2.352136 3.762697 6.485315 3.967277 3.856564 4.597429 4.332407 0.962595 0.000000 3.433643 4.793858 3.529896 3.225356 2.935516 3.551906 1.956647 2.216163 3.284557 6.600969 0.981658 1.583721 4.781286 5.452575 0.000000 3.342934 3.189313 3.216861 4.723291 3.027998 2.153171 3.665557 5.908051 3.310177 2.333057 4.677855 4.350945 0.991440 1.571815 5.345465 0.000000 3.708253 4.692863 2.890831 4.549604 3.335114 3.054243 2.923197 4.532547 0.967754 4.620285 2.759949 1.860539 2.960107 3.692459 3.273318 3.421905 0.000000 3.669002 4.435824 3.026399 4.721205 3.117528 2.567012 2.928065 5.029851 1.519157 4.121472 3.099334 2.347894 2.075140 2.754144 3.787567 2.611284 0.969641 0.000000 3.630504 4.946797 3.748047 2.804256 3.799815 4.626624 3.142847 0.970756 4.145844 7.105228 2.721474 3.177114 6.004462 6.784284 1.785061 6.352916 4.479327 5.090241 0.000000 4.387692 5.631435 4.636173 3.369807 4.540398 5.420540 3.897937 1.550141 5.104797 7.983132 3.439689 4.000947 6.872357 7.619680 2.490564 7.234409 5.409732 6.016746 0.961388 0.000000 3.472935 2.775105 3.311148 4.794993 3.827627 3.245904 4.658454 6.271974 4.099924 0.962444 5.807149 5.528954 2.671828 3.175634 6.281874 1.702469 4.541772 3.930972 6.897428 7.752440 0.000000 2.747091 1.855575 2.826808 3.988152 3.336333 2.978126 4.248970 5.594417 4.072859 1.543869 5.491292 5.343561 2.955882 3.567660 5.863225 2.139729 4.624481 4.133147 6.301650 7.107468 0.973191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-1.1202,-.0634;-1.1065,-1.9201,-.3208;-.1421,-.4714,1.1746;1.2055,-1.8283,-.111;.0736,-.0672,-1.1638;-.7442,.4955,-1.1747;.8997,.5901,-1.0548;2.8759,-1.0578,.3464;.005,1.5538,1.5148;-3.5098,-.5168,1.3966;1.9284,1.5376,-.755;1.4955,2.0654,-.0502;-2.0754,1.4836,-.7728;-2.5996,1.9136,-1.4561;2.6655,1.0385,-.3412;-2.6766,.8558,-.296;.0492,2.4111,1.0679;-.7533,2.4203,.5238;3.5237,-.3373,.4054;4.3728,-.7075,.1482;-3.3714,-.5109,.4442;-2.716,-1.2081,.2672; 1.1300399 0.6871640 0.5167999 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -5.05713923e-01 6.09310152e-01 -4.38154497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002398907 -0.000470079 -0.002580041 0.004184853 -0.006436435 0.004995869 -0.008689208 -0.002289586 0.002968217 -0.000977667 0.006976513 -0.005888277 -0.000264244 -0.002404045 -0.001474373 0.000687900 0.002966663 -0.000363278 0.002281994 -0.000390890 0.003137505 0.003794959 -0.000417243 0.004682858 0.002384316 0.002741740 0.004139621 -0.001555988 0.001305243 0.002848712 -0.001201577 0.000529217 -0.002029505 -0.001705683 0.000088336 -0.000262535 -0.002445872 0.002417820 -0.001756523 0.000028375 -0.003294077 -0.000904957 -0.001271558 0.000490432 -0.000799382 0.000616384 -0.001118534 0.001978177 -0.001395615 0.000470238 -0.004002572 0.002261326 -0.004129183 0.001398961 -0.003200907 -0.001912867 -0.000979681 0.001713735 0.002673725 -0.002507859 -0.001088933 -0.002019757 -0.001364853 0.003444503 0.004222769 -0.001236084 0.008689208 0.002853650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550900242698 -783.550901137962 -0.000000895263 -783.550901141828 -0.000000003866 -783.550901148119 -0.000000006291 -783.550901148552 -0.000000000433 -783.550901148596 -0.000000000043 -783.550901149 6 7.811796115005e+02 -3.245088001635e+03 9.873548093833e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT13760.500S Fri Sep 30 01:41:57 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.909312 -0.370654 -0.391403 -0.383908 -0.818916 0.434528 0.542884 0.306326 0.251416 0.258789 -0.764746 0.385974 -0.753607 0.298250 0.425573 0.420284 -0.497198 0.294626 -0.574903 0.269995 -0.531830 0.289210 0.00000 -24.66110 -24.66022 -24.65641 -19.18245 -19.16920 -19.15914 -19.14837 -19.14376 -19.13448 -6.88110 -1.21850 -1.17759 -1.17131 -1.08400 -1.05987 -1.04381 -1.04191 -1.03133 -1.02051 -0.60621 -0.59967 -0.58279 -0.57052 -0.56749 -0.55451 -0.55101 -0.53394 -0.51752 -0.51251 -0.47080 -0.44869 -0.44005 -0.42912 -0.42405 -0.41787 -0.41435 -0.40887 -0.39826 -0.39319 -0.38514 -0.37850 -0.36683 -0.35375 -0.34803 -0.34028 -0.32704 -0.02225 0.00179 0.01708 0.03491 0.05177 0.05649 0.08520 0.09042 0.09567 0.10015 0.12005 0.12467 0.13689 0.13891 0.14575 0.14826 0.16312 0.16493 0.17094 0.17415 0.18033 0.19109 0.19626 0.21197 0.21435 0.21602 0.22478 0.22703 0.23349 0.23708 0.24682 0.25366 0.25876 0.26057 0.27403 0.27650 0.28053 0.28500 0.29333 0.29919 0.30967 0.32760 0.33717 0.34471 0.36219 0.37265 0.37869 0.38429 0.40710 0.41213 0.42720 0.45793 0.46216 0.47499 0.48532 0.49527 0.49873 0.50991 0.52516 0.53487 0.53816 0.54463 0.55048 0.56352 0.58234 0.58299 0.60474 0.61493 0.62160 0.64999 0.68080 0.76535 0.88881 0.91556 0.93449 0.94253 0.95416 0.95903 0.97026 0.98836 0.99291 1.00387 1.01073 1.02530 1.03879 1.04674 1.05531 1.06364 1.06650 1.08179 1.13205 1.15528 1.19863 1.20728 1.23227 1.25078 1.26432 1.27235 1.27803 1.31621 1.31821 1.33490 1.34353 1.34969 1.37065 1.37608 1.38073 1.39228 1.39835 1.41553 1.42237 1.43421 1.44575 1.46123 1.47623 1.48512 1.50739 1.53329 1.53985 1.55804 1.57297 1.60621 1.62788 1.63498 1.66533 1.68606 1.70896 1.71541 1.74161 1.75040 1.77489 1.80103 1.82912 1.91589 1.98578 1.99666 1.99924 2.01948 2.06175 2.09016 2.10222 2.15935 2.19336 2.20199 2.23486 2.25547 2.26131 2.28377 2.30631 2.37864 2.39289 2.41531 2.46853 2.50768 2.52196 2.57261 2.64529 2.64684 2.65480 2.70503 2.74049 2.78983 2.82185 2.87670 3.04821 3.08737 3.09683 3.10080 3.11205 3.12266 3.13886 3.16815 3.17632 3.18946 3.22144 3.27227 3.27883 3.29040 3.29549 3.32561 3.34207 3.41050 3.60085 3.65548 3.68629 3.69811 3.70442 3.76021 3.76693 3.79029 3.80271 3.82152 3.82645 3.83238 3.86211 3.86421 3.87380 3.89054 3.89480 3.90515 3.91891 3.95564 3.96787 4.07460 4.24132 4.25364 4.37977 4.63553 4.65117 4.94972 4.96924 4.98045 5.00317 5.03462 5.09455 5.31181 5.34865 5.36343 5.38651 5.43146 5.47791 5.59690 5.61886 5.62283 5.63109 5.63871 5.75020 6.31068 6.31485 6.38203 6.41587 6.43474 6.46319 6.47191 6.59794 6.67061 14.55246 49.85008 49.85682 49.86974 49.89490 49.89790 49.96757 66.81138 66.83440 66.84575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.900817 -0.365078 -0.395030 -0.349489 -0.786439 0.429696 0.524877 0.301758 0.248973 0.268385 -0.714792 0.368648 -0.762147 0.304182 0.399859 0.422163 -0.514706 0.310966 -0.603529 0.285804 -0.572210 0.297290 -0.00000 -5.33404581e-01 3.74326510e-01 -1.86893337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3558 0.9514 -0.4750 1.7231 -44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077 13.0581 -10.1808 -2.8773 -9.6445 -2.0382 -5.8077 47.6336 -11.2669 2.8735 -10.4548 -9.5325 4.5801 -25.7392 -2.9282 -8.7632 15.4333 -1142.8293 -826.6183 -258.5928 -139.6276 -61.1758 -37.8855 -50.4116 -5.5010 -16.0022 -326.2665 -248.7283 -180.8443 -27.8719 22.8879 -17.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5509011 7.531E-9 1.469E-5 -11.4760839,9.2593652,2.2167187,0.9723282,-3.2992376,-5.2355387 C01 [X(B1F3H12O6)] -0.0933776 -0.6659996 0.0854114 0.000063711 -0.000015147 -0.000047279 -0.000014205 -0.000003247 0.000001830 -0.000037142 0.000003901 0.000021124 -0.000010401 -0.000005884 0.000005029 -0.000027871 0.000007622 0.000017438 0.000007183 0.000019148 -0.000005921 0.000005223 -0.000002727 0.000008292 -0.000002192 -0.000001788 -0.000000737 -0.000002049 -0.000002118 0.000006936 -0.000003634 -0.000004618 -0.000006073 0.000010819 0.000009334 -0.000004043 -0.000001583 -0.000020351 0.000002398 0.000016425 0.000005294 0.000005444 -0.000015350 0.000001498 0.000006971 -0.000004680 -0.000006259 0.000011591 -0.000014345 -0.000014620 -0.000015406 -0.000001186 0.000012568 0.000009091 0.000008813 0.000000956 -0.000017120 0.000005946 -0.000002380 -0.000010234 0.000001462 0.000004233 0.000005465 0.000011940 0.000022038 -0.000001623 0.000003116 -0.000007454 0.000006828 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8474,.5243,.338;1.8264,-.0227,1.1712;-.3647,.6455,1.04;1.2264,1.7426,-.2148;.6477,-.4458,-.8208;.3519,-1.3375,-.4999;-.0808,-.1099,-1.5156;.0565,2.8056,-1.261;-2.1923,-.0986,.4525;.1304,-1.7328,3.3833;-1.1862,.3179,-2.3163;-1.941,.0508,-1.7492;-.4326,-2.6362,.2797;-.2808,-3.5461,.0046;-1.1627,1.2991,-2.3358;-.1099,-2.5566,1.2138;-2.6166,-.6925,-.183;-2.1646,-1.5374,-.0345;-.6616,2.9552,-1.8968;-.3665,3.6541,-2.4874;.6595,-2.061,2.6494;1.2002,-1.3074,2.3547; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-BF3 CONF3 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8474,.5243,.338;1.8264,-.0227,1.1712;-.3647,.6455,1.04;1.2264,1.7426,-.2148;.6477,-.4458,-.8208;.3519,-1.3375,-.4999;-.0808,-.1099,-1.5156;.0565,2.8056,-1.261;-2.1923,-.0986,.4525;.1304,-1.7328,3.3833;-1.1862,.3179,-2.3163;-1.941,.0508,-1.7492;-.4326,-2.6362,.2797;-.2808,-3.5461,.0046;-1.1627,1.2991,-2.3358;-.1099,-2.5566,1.2138;-2.6166,-.6925,-.183;-2.1646,-1.5374,-.0345;-.6616,2.9552,-1.8968;-.3665,3.6541,-2.4874;.6595,-2.061,2.6494;1.2002,-1.3074,2.3547; Optimization 6Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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/gas/CONF3/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 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3971 1.4059 1.3905 1.5244 0.9928 1.0613 1.7058 1.4304 0.9708 0.9678 0.9624 0.9811 0.9817 1.8605 0.9626 0.9914 1.7851 1.7025 0.9696 0.9614 0.9732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.8824 112.9011 107.2172 110.9751 108.7512 106.9228 111.4053 112.7187 106.9378 100.9277 106.9492 107.5825 150.998 121.0942 102.6941 107.0945 158.3023 98.5367 103.2793 107.9303 103.0501 106.6977 127.5582 119.5956 105.8024 102.7788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 9 8 1 9 8 1 -1 -1 -1 -2 -2 -2 166.2866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7689 165.2533 184.4448 187.5698 183.7996 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 60.0736 -179.7034 -58.6901 61.5329 -178.586 -58.363 -76.612 34.6844 43.5948 154.8912 -145.8219 -24.9163 95.2742 -143.8201 1.5443 -110.3342 -10.2806 97.4454 57.9274 -49.0922 107.0197 111.661 -1.9436 -122.5228 123.8725 4.4755 127.8621 -123.3867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00122 0.00163 0.00283 0.00394 0.00550 0.00693 0.00771 0.00865 0.01097 0.01304 0.01445 0.01516 0.01764 0.01992 0.02052 0.02356 0.02402 0.02685 0.02938 0.03069 0.03264 0.03588 0.03744 0.04776 0.05032 0.06078 0.06148 0.06625 0.06998 0.07511 0.08231 0.09369 0.09720 0.11278 0.11541 0.13039 0.14494 0.18062 0.20483 0.23110 0.27344 0.29795 0.30321 0.36260 0.40156 0.42912 0.44604 0.46581 0.47113 0.48899 0.49988 0.50440 0.51620 0.53847 0.53940 0.54294 0.68517 0.88194 0.98966 Angle between quadratic step and forces= 70.66 degrees. 1 2 3 0.00089954 0.00000111 0.00000000 0.00000077 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.64020 2.65684 2.62766 2.88068 1.87608 2.00549 3.22358 2.70311 1.83446 1.82879 1.81875 1.85408 1.85507 3.51591 1.81904 1.87355 3.37328 3.21720 1.83236 1.81676 1.83907 1.91781 1.97050 1.87129 1.93688 1.89807 1.86615 1.94439 1.96731 1.86642 1.76152 1.86662 1.87767 2.63541 2.11349 1.79235 1.86915 2.76290 1.71979 1.80256 1.88374 1.79856 1.86223 2.22631 2.08734 1.84660 1.79383 2.90225 3.15501 2.88421 3.21917 3.27371 3.20791 1.04848 -3.13642 -1.02434 1.07395 -3.11691 -1.01863 -1.33713 0.60536 0.76087 2.70336 -2.54507 -0.43487 1.66285 -2.51013 0.02695 -1.92569 -0.17943 1.70074 1.01102 -0.85682 1.86785 1.94885 -0.03392 -2.13843 2.16198 0.07811 2.23162 -2.15350 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00025 -0.00004 -0.00022 -0.00015 0.00019 0.00075 -0.00066 -0.00001 0.00000 -0.00000 0.00009 -0.00002 -0.00109 -0.00002 -0.00005 -0.00001 0.00039 0.00004 -0.00001 -0.00003 -0.00009 0.00010 0.00008 -0.00011 -0.00002 0.00005 0.00012 0.00020 -0.00004 -0.00012 -0.00008 0.00002 0.00046 0.00141 -0.00007 0.00010 -0.00026 0.00051 -0.00004 -0.00121 0.00019 0.00006 0.00130 -0.00101 -0.00008 0.00034 -0.00090 0.00023 -0.00047 -0.00024 -0.00003 -0.00034 -0.00038 -0.00020 -0.00030 -0.00012 -0.00019 -0.00001 0.00006 0.00002 0.00029 0.00025 -0.00120 0.00003 -0.00122 0.00002 0.00074 0.00088 0.00115 0.00099 -0.00072 -0.00056 -0.00015 -0.00090 -0.00047 0.00083 0.00126 -0.00132 -0.00001 -0.00131 -0.00005 0.00025 -0.00004 -0.00022 -0.00015 0.00019 0.00075 -0.00066 -0.00001 0.00000 -0.00000 0.00009 -0.00002 -0.00109 -0.00002 -0.00005 -0.00001 0.00039 0.00004 -0.00001 -0.00003 -0.00009 0.00010 0.00008 -0.00011 -0.00002 0.00005 0.00012 0.00020 -0.00004 -0.00012 -0.00008 0.00002 0.00046 0.00141 -0.00007 0.00010 -0.00026 0.00051 -0.00004 -0.00121 0.00019 0.00006 0.00130 -0.00101 -0.00008 0.00034 -0.00090 0.00023 -0.00047 -0.00024 -0.00003 -0.00034 -0.00038 -0.00020 -0.00030 -0.00012 -0.00019 -0.00001 0.00006 0.00002 0.00029 0.00025 -0.00120 0.00003 -0.00122 0.00002 0.00074 0.00088 0.00115 0.00099 -0.00072 -0.00056 -0.00015 -0.00090 -0.00047 0.00083 0.00126 -0.00132 -0.00001 -0.00131 2.64015 2.65709 2.62762 2.88046 1.87593 2.00567 3.22433 2.70245 1.83446 1.82879 1.81875 1.85417 1.85504 3.51482 1.81902 1.87350 3.37327 3.21759 1.83240 1.81675 1.83904 1.91772 1.97059 1.87138 1.93677 1.89805 1.86621 1.94451 1.96751 1.86638 1.76140 1.86653 1.87768 2.63587 2.11490 1.79228 1.86925 2.76264 1.72030 1.80253 1.88253 1.79875 1.86228 2.22761 2.08633 1.84652 1.79417 2.90135 3.15524 2.88375 3.21893 3.27368 3.20756 1.04811 -3.13661 -1.02464 1.07383 -3.11710 -1.01864 -1.33708 0.60537 0.76117 2.70362 -2.54628 -0.43484 1.66163 -2.51012 0.02769 -1.92482 -0.17828 1.70173 1.01031 -0.85738 1.86769 1.94796 -0.03439 -2.13759 2.16324 0.07679 2.23161 -2.15482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.003558 0.000900 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.762398e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 693.0259647106 22 22 22 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) -0.0232851084 0.000000 1.397132 0.000000 1.405938 2.294494 0.000000 1.390500 2.323241 2.304290 0.000000 1.524388 2.352985 2.382923 2.343340 0.000000 2.100957 2.587610 2.610969 3.214533 0.992778 0.000000 2.167860 3.296079 2.679973 2.613951 1.061259 1.650991 0.000000 2.895948 4.128849 3.184039 1.895507 3.333896 4.222789 2.929863 0.000000 3.104953 4.083175 2.058864 3.939870 3.131620 2.985750 2.886449 4.053104 0.000000 3.857793 3.270224 3.375266 5.121146 4.427007 3.909581 5.165024 6.493999 4.081064 0.000000 3.350142 4.621128 3.470853 3.502391 2.486567 2.899208 1.430422 2.974372 2.975146 6.198718 0.000000 3.515094 4.767389 3.258529 3.904995 2.794650 2.957320 1.881713 3.437658 2.220971 5.815033 0.981138 0.000000 3.410387 3.567702 3.369310 4.708607 2.678821 1.705845 3.119135 5.676846 3.092853 3.281068 4.004248 3.689465 0.000000 4.236987 4.267994 4.318376 5.503634 3.339912 2.352136 3.762697 6.485315 3.967277 3.856564 4.597429 4.332407 0.962595 0.000000 3.433643 4.793858 3.529896 3.225356 2.935516 3.551906 1.956647 2.216163 3.284557 6.600969 0.981658 1.583721 4.781286 5.452575 0.000000 3.342934 3.189313 3.216861 4.723291 3.027998 2.153171 3.665557 5.908051 3.310177 2.333057 4.677855 4.350945 0.991440 1.571815 5.345465 0.000000 3.708253 4.692863 2.890831 4.549604 3.335114 3.054243 2.923197 4.532547 0.967754 4.620285 2.759949 1.860539 2.960107 3.692459 3.273318 3.421905 0.000000 3.669002 4.435824 3.026399 4.721205 3.117528 2.567012 2.928065 5.029851 1.519157 4.121472 3.099334 2.347894 2.075140 2.754144 3.787567 2.611284 0.969641 0.000000 3.630504 4.946797 3.748047 2.804256 3.799815 4.626624 3.142847 0.970756 4.145844 7.105228 2.721474 3.177114 6.004462 6.784284 1.785061 6.352916 4.479327 5.090241 0.000000 4.387692 5.631435 4.636173 3.369807 4.540398 5.420540 3.897937 1.550141 5.104797 7.983132 3.439689 4.000947 6.872357 7.619680 2.490564 7.234409 5.409732 6.016746 0.961388 0.000000 3.472935 2.775105 3.311148 4.794993 3.827627 3.245904 4.658454 6.271974 4.099924 0.962444 5.807149 5.528954 2.671828 3.175634 6.281874 1.702469 4.541772 3.930972 6.897428 7.752440 0.000000 2.747091 1.855575 2.826808 3.988152 3.336333 2.978126 4.248970 5.594417 4.072859 1.543869 5.491292 5.343561 2.955882 3.567660 5.863225 2.139729 4.624481 4.133147 6.301650 7.107468 0.973191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-1.1202,-.0634;-1.1065,-1.9201,-.3208;-.1421,-.4714,1.1746;1.2055,-1.8283,-.111;.0736,-.0672,-1.1638;-.7442,.4955,-1.1747;.8997,.5901,-1.0548;2.8759,-1.0578,.3464;.005,1.5538,1.5148;-3.5098,-.5168,1.3966;1.9284,1.5376,-.755;1.4955,2.0654,-.0502;-2.0754,1.4836,-.7728;-2.5996,1.9136,-1.4561;2.6655,1.0385,-.3412;-2.6766,.8558,-.296;.0492,2.4111,1.0679;-.7533,2.4203,.5238;3.5237,-.3373,.4054;4.3728,-.7075,.1482;-3.3714,-.5109,.4442;-2.716,-1.2081,.2672; 1.1300399 0.6871640 0.5167999 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= 292 RedAO= T EigKep= 1.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550901148596 -783.550901149 1 7.811796144248e+02 -3.245088029101e+03 9.873548339253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.22D+01 1.01D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D+00 2.56D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.43D-02 2.10D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.10D-04 1.59D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.10D-07 4.53D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.80D-10 1.35D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.42D-13 5.15D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.46D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.828 -0.555 65.306 -0.465 -0.893 57.497 83.233 -1.026 77.505 -0.270 -0.837 72.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3514.900S Fri Sep 30 01:50:04 2022 -24.66110 -24.66022 -24.65641 -19.18245 -19.16920 -19.15914 -19.14837 -19.14376 -19.13448 -6.88110 -1.21850 -1.17759 -1.17131 -1.08400 -1.05987 -1.04381 -1.04191 -1.03133 -1.02051 -0.60621 -0.59967 -0.58279 -0.57052 -0.56749 -0.55451 -0.55101 -0.53394 -0.51752 -0.51251 -0.47080 -0.44869 -0.44005 -0.42912 -0.42405 -0.41787 -0.41435 -0.40887 -0.39826 -0.39319 -0.38514 -0.37850 -0.36683 -0.35375 -0.34803 -0.34028 -0.32704 -0.02225 0.00179 0.01708 0.03491 0.05177 0.05649 0.08520 0.09042 0.09567 0.10015 0.12005 0.12467 0.13689 0.13891 0.14575 0.14826 0.16312 0.16493 0.17094 0.17415 0.18033 0.19109 0.19626 0.21197 0.21435 0.21602 0.22478 0.22703 0.23349 0.23708 0.24682 0.25366 0.25876 0.26057 0.27403 0.27650 0.28053 0.28500 0.29333 0.29919 0.30967 0.32760 0.33717 0.34471 0.36219 0.37265 0.37869 0.38429 0.40710 0.41213 0.42720 0.45793 0.46216 0.47499 0.48532 0.49527 0.49873 0.50991 0.52516 0.53487 0.53816 0.54463 0.55048 0.56352 0.58234 0.58299 0.60474 0.61493 0.62160 0.64999 0.68080 0.76535 0.88881 0.91556 0.93449 0.94253 0.95416 0.95903 0.97026 0.98836 0.99291 1.00387 1.01073 1.02530 1.03879 1.04674 1.05531 1.06364 1.06650 1.08179 1.13205 1.15528 1.19863 1.20728 1.23227 1.25078 1.26432 1.27235 1.27803 1.31621 1.31821 1.33490 1.34353 1.34969 1.37065 1.37608 1.38073 1.39228 1.39835 1.41553 1.42237 1.43421 1.44575 1.46123 1.47623 1.48512 1.50739 1.53329 1.53985 1.55804 1.57297 1.60621 1.62788 1.63498 1.66533 1.68606 1.70896 1.71541 1.74161 1.75040 1.77489 1.80103 1.82912 1.91589 1.98578 1.99666 1.99924 2.01948 2.06175 2.09016 2.10222 2.15935 2.19336 2.20199 2.23486 2.25547 2.26131 2.28377 2.30631 2.37864 2.39289 2.41531 2.46853 2.50768 2.52196 2.57261 2.64529 2.64684 2.65480 2.70503 2.74049 2.78983 2.82185 2.87670 3.04821 3.08737 3.09683 3.10080 3.11205 3.12266 3.13886 3.16815 3.17632 3.18946 3.22144 3.27227 3.27883 3.29040 3.29549 3.32561 3.34207 3.41050 3.60085 3.65548 3.68629 3.69811 3.70442 3.76021 3.76693 3.79029 3.80271 3.82152 3.82645 3.83238 3.86211 3.86421 3.87380 3.89054 3.89480 3.90515 3.91891 3.95564 3.96787 4.07460 4.24132 4.25364 4.37977 4.63553 4.65117 4.94973 4.96924 4.98045 5.00317 5.03462 5.09455 5.31181 5.34865 5.36343 5.38651 5.43146 5.47791 5.59690 5.61886 5.62283 5.63109 5.63871 5.75020 6.31068 6.31485 6.38203 6.41587 6.43474 6.46319 6.47191 6.59794 6.67061 14.55246 49.85008 49.85682 49.86974 49.89490 49.89790 49.96757 66.81138 66.83440 66.84575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.900817 -0.365078 -0.395030 -0.349489 -0.786439 0.429696 0.524877 0.301759 0.248973 0.268385 -0.714792 0.368648 -0.762147 0.304182 0.399859 0.422163 -0.514706 0.310966 -0.603529 0.285804 -0.572210 0.297290 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.900817 -0.365078 -0.395030 -0.349489 0.168134 0.053716 -0.035802 0.045233 -0.015967 -0.006534 -0.00000 -5.33404161e-01 3.74326480e-01 -1.86892937e-01 7.48282380e+01 -5.55166570e-01 6.53059896e+01 -4.65409070e-01 -8.92587847e-01 5.74972107e+01 0.0004 0.0006 0.0008 1.2187 4.0948 6.9899 35.7098 51.6449 58.1804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8474,.5243,.338;1.8264,-.0227,1.1712;-.3647,.6455,1.04;1.2264,1.7426,-.2148;.6477,-.4458,-.8208;.3519,-1.3375,-.4999;-.0808,-.1099,-1.5156;.0565,2.8056,-1.261;-2.1923,-.0986,.4525;.1304,-1.7328,3.3833;-1.1862,.3179,-2.3163;-1.941,.0508,-1.7492;-.4326,-2.6362,.2797;-.2808,-3.5461,.0046;-1.1627,1.2991,-2.3358;-.1099,-2.5566,1.2138;-2.6166,-.6925,-.183;-2.1646,-1.5374,-.0345;-.6616,2.9552,-1.8968;-.3665,3.6541,-2.4874;.6595,-2.061,2.6494;1.2002,-1.3074,2.3547; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 693.0259647106 22 22 22 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) -0.0232851084 0.000000 1.397132 0.000000 1.405938 2.294494 0.000000 1.390500 2.323241 2.304290 0.000000 1.524388 2.352985 2.382923 2.343340 0.000000 2.100957 2.587610 2.610969 3.214533 0.992778 0.000000 2.167860 3.296079 2.679973 2.613951 1.061259 1.650991 0.000000 2.895948 4.128849 3.184039 1.895507 3.333896 4.222789 2.929863 0.000000 3.104953 4.083175 2.058864 3.939870 3.131620 2.985750 2.886449 4.053104 0.000000 3.857793 3.270224 3.375266 5.121146 4.427007 3.909581 5.165024 6.493999 4.081064 0.000000 3.350142 4.621128 3.470853 3.502391 2.486567 2.899208 1.430422 2.974372 2.975146 6.198718 0.000000 3.515094 4.767389 3.258529 3.904995 2.794650 2.957320 1.881713 3.437658 2.220971 5.815033 0.981138 0.000000 3.410387 3.567702 3.369310 4.708607 2.678821 1.705845 3.119135 5.676846 3.092853 3.281068 4.004248 3.689465 0.000000 4.236987 4.267994 4.318376 5.503634 3.339912 2.352136 3.762697 6.485315 3.967277 3.856564 4.597429 4.332407 0.962595 0.000000 3.433643 4.793858 3.529896 3.225356 2.935516 3.551906 1.956647 2.216163 3.284557 6.600969 0.981658 1.583721 4.781286 5.452575 0.000000 3.342934 3.189313 3.216861 4.723291 3.027998 2.153171 3.665557 5.908051 3.310177 2.333057 4.677855 4.350945 0.991440 1.571815 5.345465 0.000000 3.708253 4.692863 2.890831 4.549604 3.335114 3.054243 2.923197 4.532547 0.967754 4.620285 2.759949 1.860539 2.960107 3.692459 3.273318 3.421905 0.000000 3.669002 4.435824 3.026399 4.721205 3.117528 2.567012 2.928065 5.029851 1.519157 4.121472 3.099334 2.347894 2.075140 2.754144 3.787567 2.611284 0.969641 0.000000 3.630504 4.946797 3.748047 2.804256 3.799815 4.626624 3.142847 0.970756 4.145844 7.105228 2.721474 3.177114 6.004462 6.784284 1.785061 6.352916 4.479327 5.090241 0.000000 4.387692 5.631435 4.636173 3.369807 4.540398 5.420540 3.897937 1.550141 5.104797 7.983132 3.439689 4.000947 6.872357 7.619680 2.490564 7.234409 5.409732 6.016746 0.961388 0.000000 3.472935 2.775105 3.311148 4.794993 3.827627 3.245904 4.658454 6.271974 4.099924 0.962444 5.807149 5.528954 2.671828 3.175634 6.281874 1.702469 4.541772 3.930972 6.897428 7.752440 0.000000 2.747091 1.855575 2.826808 3.988152 3.336333 2.978126 4.248970 5.594417 4.072859 1.543869 5.491292 5.343561 2.955882 3.567660 5.863225 2.139729 4.624481 4.133147 6.301650 7.107468 0.973191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-1.1202,-.0634;-1.1065,-1.9201,-.3208;-.1421,-.4714,1.1746;1.2055,-1.8283,-.111;.0736,-.0672,-1.1638;-.7442,.4955,-1.1747;.8997,.5901,-1.0548;2.8759,-1.0578,.3464;.005,1.5538,1.5148;-3.5098,-.5168,1.3966;1.9284,1.5376,-.755;1.4955,2.0654,-.0502;-2.0754,1.4836,-.7728;-2.5996,1.9136,-1.4561;2.6655,1.0385,-.3412;-2.6766,.8558,-.296;.0492,2.4111,1.0679;-.7533,2.4203,.5238;3.5237,-.3373,.4054;4.3728,-.7075,.1482;-3.3714,-.5109,.4442;-2.716,-1.2081,.2672; 1.1300399 0.6871640 0.5167999 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= 292 RedAO= T EigKep= 1.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550901148585 -783.550901149 1 7.811796106807e+02 -3.245088027067e+03 9.873548356354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT49.800S Fri Sep 30 01:50:11 2022 -24.66110 -24.66022 -24.65641 -19.18245 -19.16920 -19.15914 -19.14837 -19.14376 -19.13448 -6.88110 -1.21850 -1.17759 -1.17131 -1.08400 -1.05987 -1.04381 -1.04191 -1.03133 -1.02051 -0.60621 -0.59967 -0.58279 -0.57052 -0.56749 -0.55451 -0.55101 -0.53394 -0.51752 -0.51251 -0.47080 -0.44869 -0.44005 -0.42912 -0.42405 -0.41787 -0.41435 -0.40887 -0.39826 -0.39319 -0.38514 -0.37850 -0.36683 -0.35375 -0.34803 -0.34028 -0.32704 -0.02225 0.00179 0.01708 0.03491 0.05177 0.05649 0.08520 0.09042 0.09567 0.10015 0.12005 0.12467 0.13689 0.13891 0.14575 0.14826 0.16312 0.16493 0.17094 0.17415 0.18033 0.19109 0.19626 0.21197 0.21435 0.21602 0.22478 0.22703 0.23349 0.23708 0.24682 0.25366 0.25876 0.26057 0.27403 0.27650 0.28053 0.28500 0.29333 0.29919 0.30967 0.32760 0.33717 0.34471 0.36219 0.37265 0.37869 0.38429 0.40710 0.41213 0.42720 0.45793 0.46216 0.47499 0.48532 0.49527 0.49873 0.50991 0.52516 0.53487 0.53816 0.54463 0.55048 0.56352 0.58234 0.58299 0.60474 0.61493 0.62160 0.64999 0.68080 0.76535 0.88881 0.91556 0.93449 0.94253 0.95416 0.95903 0.97026 0.98836 0.99291 1.00387 1.01073 1.02530 1.03879 1.04674 1.05531 1.06364 1.06650 1.08179 1.13205 1.15528 1.19863 1.20728 1.23227 1.25078 1.26432 1.27235 1.27803 1.31621 1.31821 1.33490 1.34353 1.34969 1.37065 1.37608 1.38073 1.39228 1.39835 1.41553 1.42237 1.43421 1.44575 1.46123 1.47623 1.48512 1.50739 1.53329 1.53985 1.55804 1.57297 1.60621 1.62788 1.63498 1.66533 1.68606 1.70896 1.71541 1.74161 1.75040 1.77489 1.80103 1.82912 1.91589 1.98578 1.99666 1.99924 2.01948 2.06175 2.09016 2.10222 2.15935 2.19336 2.20199 2.23486 2.25547 2.26131 2.28377 2.30631 2.37864 2.39289 2.41531 2.46853 2.50768 2.52196 2.57261 2.64529 2.64684 2.65480 2.70503 2.74049 2.78983 2.82185 2.87670 3.04821 3.08737 3.09683 3.10080 3.11205 3.12266 3.13886 3.16815 3.17632 3.18946 3.22144 3.27227 3.27883 3.29040 3.29549 3.32561 3.34207 3.41050 3.60085 3.65548 3.68629 3.69811 3.70442 3.76021 3.76693 3.79029 3.80271 3.82152 3.82645 3.83238 3.86211 3.86421 3.87380 3.89054 3.89480 3.90515 3.91891 3.95564 3.96787 4.07460 4.24132 4.25364 4.37977 4.63553 4.65117 4.94972 4.96924 4.98045 5.00316 5.03462 5.09455 5.31181 5.34865 5.36343 5.38651 5.43146 5.47791 5.59690 5.61886 5.62283 5.63109 5.63871 5.75020 6.31068 6.31485 6.38203 6.41587 6.43474 6.46319 6.47191 6.59794 6.67061 14.55246 49.85008 49.85682 49.86974 49.89490 49.89790 49.96757 66.81138 66.83440 66.84575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.900817 -0.365078 -0.395030 -0.349489 -0.786439 0.429696 0.524877 0.301759 0.248973 0.268385 -0.714792 0.368648 -0.762147 0.304182 0.399859 0.422163 -0.514706 0.310966 -0.603529 0.285804 -0.572209 0.297290 -0.00000 -1.3558 0.9514 -0.4750 1.7231 -44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077 13.0581 -10.1808 -2.8773 -9.6445 -2.0382 -5.8077 47.6336 -11.2669 2.8735 -10.4548 -9.5325 4.5801 -25.7392 -2.9282 -8.7632 15.4333 -1142.8293 -826.6183 -258.5928 -139.6276 -61.1758 -37.8855 -50.4116 -5.5010 -16.0022 -326.2665 -248.7283 -180.8443 -27.8719 22.8879 -17.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5509011 RMSD=3.089e-09 Dipole=-0.0933771,-0.6659996,0.0854115 Quadrupole=-11.4760831,9.2593649,2.2167181,0.9723268,-3.2992378,-5.23554 PG=C01 [X(B1F3H12O6)] 0 0.8473931261 0.5243150867 0.3380085063 0 1.8264289594 -0.0226779328 1.171234175 0 -0.3647015834 0.6454762408 1.0400108123 0 1.2263615492 1.7426276626 -0.2147910177 0 0.6476918268 -0.4457895539 -0.8207738695 0 0.3519141787 -1.3375138773 -0.4999143953 0 -0.080815096 -0.1099348487 -1.5155752516 0 0.0565191424 2.8056112779 -1.2609658224 0 -2.1922689393 -0.0986482056 0.4524749511 0 0.1303973304 -1.7328007218 3.3833189588 0 -1.1862453572 0.3178870249 -2.3162627834 0 -1.9410392488 0.0508146044 -1.7491736684 0 -0.432562391 -2.6362317016 0.2797246079 0 -0.2807635165 -3.5460820355 0.00455578 0 -1.1626546746 1.2990667194 -2.3358228592 0 -0.1098885619 -2.5565645047 1.2137952447 0 -2.6165735237 -0.6924784778 -0.1830396252 0 -2.1646221581 -1.5373854088 -0.034462019 0 -0.6615845237 2.9551643912 -1.8968339828 0 -0.3665431372 3.6540941538 -2.4873554353 0 0.6594727729 -2.0609523676 2.6493616549 0 1.2001891215 -1.307364483 2.3546876461 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8474,.5243,.338;1.8264,-.0227,1.1712;-.3647,.6455,1.04;1.2264,1.7426,-.2148;.6477,-.4458,-.8208;.3519,-1.3375,-.4999;-.0808,-.1099,-1.5156;.0565,2.8056,-1.261;-2.1923,-.0986,.4525;.1304,-1.7328,3.3833;-1.1862,.3179,-2.3163;-1.941,.0508,-1.7492;-.4326,-2.6362,.2797;-.2808,-3.5461,.0046;-1.1627,1.2991,-2.3358;-.1099,-2.5566,1.2138;-2.6166,-.6925,-.183;-2.1646,-1.5374,-.0345;-.6616,2.9552,-1.8968;-.3665,3.6541,-2.4874;.6595,-2.061,2.6494;1.2002,-1.3074,2.3547; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 302 A 292 A 292 456 302 46 46 693.0259647106 22 22 22 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) -0.0232851084 0.000000 1.397132 0.000000 1.405938 2.294494 0.000000 1.390500 2.323241 2.304290 0.000000 1.524388 2.352985 2.382923 2.343340 0.000000 2.100957 2.587610 2.610969 3.214533 0.992778 0.000000 2.167860 3.296079 2.679973 2.613951 1.061259 1.650991 0.000000 2.895948 4.128849 3.184039 1.895507 3.333896 4.222789 2.929863 0.000000 3.104953 4.083175 2.058864 3.939870 3.131620 2.985750 2.886449 4.053104 0.000000 3.857793 3.270224 3.375266 5.121146 4.427007 3.909581 5.165024 6.493999 4.081064 0.000000 3.350142 4.621128 3.470853 3.502391 2.486567 2.899208 1.430422 2.974372 2.975146 6.198718 0.000000 3.515094 4.767389 3.258529 3.904995 2.794650 2.957320 1.881713 3.437658 2.220971 5.815033 0.981138 0.000000 3.410387 3.567702 3.369310 4.708607 2.678821 1.705845 3.119135 5.676846 3.092853 3.281068 4.004248 3.689465 0.000000 4.236987 4.267994 4.318376 5.503634 3.339912 2.352136 3.762697 6.485315 3.967277 3.856564 4.597429 4.332407 0.962595 0.000000 3.433643 4.793858 3.529896 3.225356 2.935516 3.551906 1.956647 2.216163 3.284557 6.600969 0.981658 1.583721 4.781286 5.452575 0.000000 3.342934 3.189313 3.216861 4.723291 3.027998 2.153171 3.665557 5.908051 3.310177 2.333057 4.677855 4.350945 0.991440 1.571815 5.345465 0.000000 3.708253 4.692863 2.890831 4.549604 3.335114 3.054243 2.923197 4.532547 0.967754 4.620285 2.759949 1.860539 2.960107 3.692459 3.273318 3.421905 0.000000 3.669002 4.435824 3.026399 4.721205 3.117528 2.567012 2.928065 5.029851 1.519157 4.121472 3.099334 2.347894 2.075140 2.754144 3.787567 2.611284 0.969641 0.000000 3.630504 4.946797 3.748047 2.804256 3.799815 4.626624 3.142847 0.970756 4.145844 7.105228 2.721474 3.177114 6.004462 6.784284 1.785061 6.352916 4.479327 5.090241 0.000000 4.387692 5.631435 4.636173 3.369807 4.540398 5.420540 3.897937 1.550141 5.104797 7.983132 3.439689 4.000947 6.872357 7.619680 2.490564 7.234409 5.409732 6.016746 0.961388 0.000000 3.472935 2.775105 3.311148 4.794993 3.827627 3.245904 4.658454 6.271974 4.099924 0.962444 5.807149 5.528954 2.671828 3.175634 6.281874 1.702469 4.541772 3.930972 6.897428 7.752440 0.000000 2.747091 1.855575 2.826808 3.988152 3.336333 2.978126 4.248970 5.594417 4.072859 1.543869 5.491292 5.343561 2.955882 3.567660 5.863225 2.139729 4.624481 4.133147 6.301650 7.107468 0.973191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-1.1202,-.0634;-1.1065,-1.9201,-.3208;-.1421,-.4714,1.1746;1.2055,-1.8283,-.111;.0736,-.0672,-1.1638;-.7442,.4955,-1.1747;.8997,.5901,-1.0548;2.8759,-1.0578,.3464;.005,1.5538,1.5148;-3.5098,-.5168,1.3966;1.9284,1.5376,-.755;1.4955,2.0654,-.0502;-2.0754,1.4836,-.7728;-2.5996,1.9136,-1.4561;2.6655,1.0385,-.3412;-2.6766,.8558,-.296;.0492,2.4111,1.0679;-.7533,2.4203,.5238;3.5237,-.3373,.4054;4.3728,-.7075,.1482;-3.3714,-.5109,.4442;-2.716,-1.2081,.2672; 1.1300399 0.6871640 0.5167999 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= 292 RedAO= T EigKep= 1.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550901148585 -783.550901149 1 7.811796106807e+02 -3.245088027067e+03 9.873548356354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.4851 165.64 0.0268 0.000 46 47 0.69232 -783.275827577 2 Singlet-A 7.9451 156.05 0.0313 0.000 44 48 -0.12176 45 47 0.56635 45 48 0.37918 3 Singlet-A 7.9918 155.14 0.0793 0.000 43 47 0.66866 43 48 -0.15250 43 49 -0.13468 4 Singlet-A 8.0824 153.40 0.0309 0.000 44 47 0.56045 44 48 0.22612 45 47 0.15548 45 48 -0.26658 46 48 0.11363 5 Singlet-A 8.2833 149.68 0.0181 0.000 42 47 -0.47720 42 49 -0.10488 46 48 0.48754 6 Singlet-A 8.3263 148.91 0.0507 0.000 42 47 0.46996 42 49 0.10070 45 47 -0.10258 45 48 0.12020 46 48 0.46922 7 Singlet-A 8.3634 148.25 0.0078 0.000 44 47 0.38243 44 48 -0.10035 45 47 -0.37124 45 48 0.42417 8 Singlet-A 8.7003 142.51 0.0024 0.000 46 49 0.69580 9 Singlet-A 8.7268 142.07 0.0170 0.000 41 47 0.12117 44 47 -0.11788 44 48 0.61538 45 48 0.24796 10 Singlet-A 8.8795 139.63 0.0271 0.000 41 47 0.67125 44 48 -0.11484 11 Singlet-A 8.9783 138.09 0.0022 0.000 41 47 0.11645 43 47 0.20356 43 48 0.39162 43 49 0.51231 12 Singlet-A 9.0053 137.68 0.0253 0.000 46 48 -0.10029 46 50 0.64185 46 51 0.20435 13 Singlet-A 9.0896 136.40 0.0004 0.000 40 47 0.68605 14 Singlet-A 9.1727 135.17 0.0008 0.000 44 49 0.24531 45 49 0.64112 15 Singlet-A 9.2446 134.12 0.0016 0.000 43 48 0.54730 43 49 -0.41310 16 Singlet-A 9.3161 133.09 0.0068 0.000 38 47 -0.26827 39 47 0.57371 42 48 -0.16208 45 49 -0.10492 17 Singlet-A 9.3532 132.56 0.0018 0.000 39 47 -0.10507 44 49 0.62440 45 49 -0.22726 18 Singlet-A 9.4041 131.84 0.0052 0.000 35 47 0.14134 37 47 -0.12016 38 47 0.56229 39 47 0.25599 44 49 0.14503 19 Singlet-A 9.4442 131.28 0.0003 0.000 39 47 0.13768 42 48 0.64840 20 Singlet-A 9.4796 130.79 0.0077 0.000 38 47 0.15045 42 47 -0.14647 42 49 0.63564 42 52 0.10845 PT3217.200S Fri Sep 30 01:57:34 2022 -24.66110 -24.66022 -24.65641 -19.18245 -19.16920 -19.15914 -19.14837 -19.14376 -19.13448 -6.88110 -1.21850 -1.17759 -1.17131 -1.08400 -1.05987 -1.04381 -1.04191 -1.03133 -1.02051 -0.60621 -0.59967 -0.58279 -0.57052 -0.56749 -0.55451 -0.55101 -0.53394 -0.51752 -0.51251 -0.47080 -0.44869 -0.44005 -0.42912 -0.42405 -0.41787 -0.41435 -0.40887 -0.39826 -0.39319 -0.38514 -0.37850 -0.36683 -0.35375 -0.34803 -0.34028 -0.32704 -0.02225 0.00179 0.01708 0.03491 0.05177 0.05649 0.08520 0.09042 0.09567 0.10015 0.12005 0.12467 0.13689 0.13891 0.14575 0.14826 0.16312 0.16493 0.17094 0.17415 0.18033 0.19109 0.19626 0.21197 0.21435 0.21602 0.22478 0.22703 0.23349 0.23708 0.24682 0.25366 0.25876 0.26057 0.27403 0.27650 0.28053 0.28500 0.29333 0.29919 0.30967 0.32760 0.33717 0.34471 0.36219 0.37265 0.37869 0.38429 0.40710 0.41213 0.42720 0.45793 0.46216 0.47499 0.48532 0.49527 0.49873 0.50991 0.52516 0.53487 0.53816 0.54463 0.55048 0.56352 0.58234 0.58299 0.60474 0.61493 0.62160 0.64999 0.68080 0.76535 0.88881 0.91556 0.93449 0.94253 0.95416 0.95903 0.97026 0.98836 0.99291 1.00387 1.01073 1.02530 1.03879 1.04674 1.05531 1.06364 1.06650 1.08179 1.13205 1.15528 1.19863 1.20728 1.23227 1.25078 1.26432 1.27235 1.27803 1.31621 1.31821 1.33490 1.34353 1.34969 1.37065 1.37608 1.38073 1.39228 1.39835 1.41553 1.42237 1.43421 1.44575 1.46123 1.47623 1.48512 1.50739 1.53329 1.53985 1.55804 1.57297 1.60621 1.62788 1.63498 1.66533 1.68606 1.70896 1.71541 1.74161 1.75040 1.77489 1.80103 1.82912 1.91589 1.98578 1.99666 1.99924 2.01948 2.06175 2.09016 2.10222 2.15935 2.19336 2.20199 2.23486 2.25547 2.26131 2.28377 2.30631 2.37864 2.39289 2.41531 2.46853 2.50768 2.52196 2.57261 2.64529 2.64684 2.65480 2.70503 2.74049 2.78983 2.82185 2.87670 3.04821 3.08737 3.09683 3.10080 3.11205 3.12266 3.13886 3.16815 3.17632 3.18946 3.22144 3.27227 3.27883 3.29040 3.29549 3.32561 3.34207 3.41050 3.60085 3.65548 3.68629 3.69811 3.70442 3.76021 3.76693 3.79029 3.80271 3.82152 3.82645 3.83238 3.86211 3.86421 3.87380 3.89054 3.89480 3.90515 3.91891 3.95564 3.96787 4.07460 4.24132 4.25364 4.37977 4.63553 4.65117 4.94972 4.96924 4.98045 5.00316 5.03462 5.09455 5.31181 5.34865 5.36343 5.38651 5.43146 5.47791 5.59690 5.61886 5.62283 5.63109 5.63871 5.75020 6.31068 6.31485 6.38203 6.41587 6.43474 6.46319 6.47191 6.59794 6.67061 14.55246 49.85008 49.85682 49.86974 49.89490 49.89790 49.96757 66.81138 66.83440 66.84575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.900817 -0.365078 -0.395030 -0.349489 -0.786439 0.429696 0.524877 0.301759 0.248973 0.268385 -0.714792 0.368648 -0.762147 0.304182 0.399859 0.422163 -0.514706 0.310966 -0.603529 0.285804 -0.572209 0.297290 -0.00000 -1.3558 0.9514 -0.4750 1.7231 -44.9748 -68.2137 -60.9101 -9.6445 -2.0382 -5.8077 13.0581 -10.1808 -2.8773 -9.6445 -2.0382 -5.8077 47.6336 -11.2669 2.8735 -10.4548 -9.5325 4.5801 -25.7392 -2.9282 -8.7632 15.4333 -1142.8293 -826.6183 -258.5928 -139.6276 -61.1758 -37.8855 -50.4116 -5.5010 -16.0022 -326.2665 -248.7283 -180.8443 -27.8719 22.8879 -17.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5509011 RMSD=3.090e-09 PG=C01 [X(B1F3H12O6)] 0 0.8473931261 0.5243150867 0.3380085063 0 1.8264289594 -0.0226779328 1.171234175 0 -0.3647015834 0.6454762408 1.0400108123 0 1.2263615492 1.7426276626 -0.2147910177 0 0.6476918268 -0.4457895539 -0.8207738695 0 0.3519141787 -1.3375138773 -0.4999143953 0 -0.080815096 -0.1099348487 -1.5155752516 0 0.0565191424 2.8056112779 -1.2609658224 0 -2.1922689393 -0.0986482056 0.4524749511 0 0.1303973304 -1.7328007218 3.3833189588 0 -1.1862453572 0.3178870249 -2.3162627834 0 -1.9410392488 0.0508146044 -1.7491736684 0 -0.432562391 -2.6362317016 0.2797246079 0 -0.2807635165 -3.5460820355 0.00455578 0 -1.1626546746 1.2990667194 -2.3358228592 0 -0.1098885619 -2.5565645047 1.2137952447 0 -2.6165735237 -0.6924784778 -0.1830396252 0 -2.1646221581 -1.5373854088 -0.034462019 0 -0.6615845237 2.9551643912 -1.8968339828 0 -0.3665431372 3.6540941538 -2.4873554353 0 0.6594727729 -2.0609523676 2.6493616549 0 1.2001891215 -1.307364483 2.3546876461 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8474,.5243,.338;1.8264,-.0227,1.1712;-.3647,.6455,1.04;1.2264,1.7426,-.2148;.6477,-.4458,-.8208;.3519,-1.3375,-.4999;-.0808,-.1099,-1.5156;.0565,2.8056,-1.261;-2.1923,-.0986,.4525;.1304,-1.7328,3.3833;-1.1862,.3179,-2.3163;-1.941,.0508,-1.7492;-.4326,-2.6362,.2797;-.2808,-3.5461,.0046;-1.1627,1.2991,-2.3358;-.1099,-2.5566,1.2138;-2.6166,-.6925,-.183;-2.1646,-1.5374,-.0345;-.6616,2.9552,-1.8968;-.3665,3.6541,-2.4874;.6595,-2.061,2.6494;1.2002,-1.3074,2.3547; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 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 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 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 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 558 A 498 A 498 712 558 46 46 693.0259647106 22 22 22 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) -0.0232851084 0.000000 1.397132 0.000000 1.405938 2.294494 0.000000 1.390500 2.323241 2.304290 0.000000 1.524388 2.352985 2.382923 2.343340 0.000000 2.100957 2.587610 2.610969 3.214533 0.992778 0.000000 2.167860 3.296079 2.679973 2.613951 1.061259 1.650991 0.000000 2.895948 4.128849 3.184039 1.895507 3.333896 4.222789 2.929863 0.000000 3.104953 4.083175 2.058864 3.939870 3.131620 2.985750 2.886449 4.053104 0.000000 3.857793 3.270224 3.375266 5.121146 4.427007 3.909581 5.165024 6.493999 4.081064 0.000000 3.350142 4.621128 3.470853 3.502391 2.486567 2.899208 1.430422 2.974372 2.975146 6.198718 0.000000 3.515094 4.767389 3.258529 3.904995 2.794650 2.957320 1.881713 3.437658 2.220971 5.815033 0.981138 0.000000 3.410387 3.567702 3.369310 4.708607 2.678821 1.705845 3.119135 5.676846 3.092853 3.281068 4.004248 3.689465 0.000000 4.236987 4.267994 4.318376 5.503634 3.339912 2.352136 3.762697 6.485315 3.967277 3.856564 4.597429 4.332407 0.962595 0.000000 3.433643 4.793858 3.529896 3.225356 2.935516 3.551906 1.956647 2.216163 3.284557 6.600969 0.981658 1.583721 4.781286 5.452575 0.000000 3.342934 3.189313 3.216861 4.723291 3.027998 2.153171 3.665557 5.908051 3.310177 2.333057 4.677855 4.350945 0.991440 1.571815 5.345465 0.000000 3.708253 4.692863 2.890831 4.549604 3.335114 3.054243 2.923197 4.532547 0.967754 4.620285 2.759949 1.860539 2.960107 3.692459 3.273318 3.421905 0.000000 3.669002 4.435824 3.026399 4.721205 3.117528 2.567012 2.928065 5.029851 1.519157 4.121472 3.099334 2.347894 2.075140 2.754144 3.787567 2.611284 0.969641 0.000000 3.630504 4.946797 3.748047 2.804256 3.799815 4.626624 3.142847 0.970756 4.145844 7.105228 2.721474 3.177114 6.004462 6.784284 1.785061 6.352916 4.479327 5.090241 0.000000 4.387692 5.631435 4.636173 3.369807 4.540398 5.420540 3.897937 1.550141 5.104797 7.983132 3.439689 4.000947 6.872357 7.619680 2.490564 7.234409 5.409732 6.016746 0.961388 0.000000 3.472935 2.775105 3.311148 4.794993 3.827627 3.245904 4.658454 6.271974 4.099924 0.962444 5.807149 5.528954 2.671828 3.175634 6.281874 1.702469 4.541772 3.930972 6.897428 7.752440 0.000000 2.747091 1.855575 2.826808 3.988152 3.336333 2.978126 4.248970 5.594417 4.072859 1.543869 5.491292 5.343561 2.955882 3.567660 5.863225 2.139729 4.624481 4.133147 6.301650 7.107468 0.973191 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-1.1202,-.0634;-1.1065,-1.9201,-.3208;-.1421,-.4714,1.1746;1.2055,-1.8283,-.111;.0736,-.0672,-1.1638;-.7442,.4955,-1.1747;.8997,.5901,-1.0548;2.8759,-1.0578,.3464;.005,1.5538,1.5148;-3.5098,-.5168,1.3966;1.9284,1.5376,-.755;1.4955,2.0654,-.0502;-2.0754,1.4836,-.7728;-2.5996,1.9136,-1.4561;2.6655,1.0385,-.3412;-2.6766,.8558,-.296;.0492,2.4111,1.0679;-.7533,2.4203,.5238;3.5237,-.3373,.4054;4.3728,-.7075,.1482;-3.3714,-.5109,.4442;-2.716,-1.2081,.2672; 1.1300399 0.6871640 0.5167999 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= 498 RedAO= T EigKep= 3.39D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.555679219438 -783.593034004525 -0.037354785087 -783.593237341551 -0.000203337026 -783.593526197962 -0.000288856411 -783.593542800600 -0.000016602638 -783.593543875147 -0.000001074547 -783.593543942515 -0.000000067369 -783.593543953235 -0.000000010720 -783.593543953264 -0.000000000030 -783.593543953301 -0.000000000036 -783.593543953 10 7.810567654118e+02 -3.245312991438e+03 9.876600024706e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1508.700S Fri Sep 30 02:01:04 2022 -24.65816 -24.65728 -24.65218 -19.17841 -19.16681 -19.15723 -19.14687 -19.14266 -19.13357 -6.86909 -1.21307 -1.17315 -1.16621 -1.07961 -1.05666 -1.04072 -1.03896 -1.02859 -1.01793 -0.60131 -0.59533 -0.57932 -0.56732 -0.56437 -0.55173 -0.54734 -0.53044 -0.51301 -0.50846 -0.46858 -0.44655 -0.43845 -0.42641 -0.42216 -0.41599 -0.41312 -0.40744 -0.39665 -0.39199 -0.38304 -0.37663 -0.36508 -0.35255 -0.34701 -0.33954 -0.32671 -0.02177 0.00185 0.01665 0.03429 0.05095 0.05534 0.08436 0.08919 0.09391 0.09904 0.11718 0.12371 0.13496 0.13917 0.14481 0.14733 0.16121 0.16375 0.16725 0.17103 0.17757 0.18729 0.19092 0.20514 0.20915 0.21074 0.21484 0.22532 0.23025 0.23177 0.24013 0.24945 0.25150 0.25384 0.25719 0.26718 0.27347 0.27910 0.28708 0.29445 0.30476 0.30686 0.31728 0.33197 0.35540 0.36454 0.36581 0.37269 0.38293 0.40099 0.40363 0.41548 0.43352 0.43549 0.44577 0.45669 0.46746 0.46996 0.47571 0.48265 0.49472 0.50219 0.51263 0.52311 0.53195 0.53843 0.55334 0.56491 0.57196 0.58176 0.58851 0.61041 0.61630 0.64779 0.65423 0.66875 0.67364 0.67838 0.69686 0.70174 0.71195 0.72080 0.72582 0.75906 0.77658 0.78848 0.78918 0.80627 0.80921 0.82169 0.82467 0.84032 0.85023 0.85965 0.86870 0.87702 0.89541 0.90435 0.91967 0.93016 0.93936 0.95255 0.95719 0.96838 0.97350 0.99134 0.99838 1.00316 1.01224 1.02905 1.04413 1.05331 1.07146 1.07753 1.08255 1.08533 1.09706 1.10179 1.11591 1.13332 1.14160 1.14576 1.14791 1.16287 1.17645 1.18007 1.19240 1.19604 1.21211 1.21965 1.25021 1.25321 1.27006 1.28037 1.28881 1.29036 1.30369 1.31114 1.31873 1.33167 1.34070 1.35121 1.35861 1.36341 1.37798 1.38968 1.40690 1.41063 1.41772 1.42913 1.43930 1.45174 1.45761 1.46860 1.47905 1.50046 1.50209 1.52492 1.52780 1.54357 1.55479 1.56579 1.59721 1.60949 1.62025 1.63600 1.63903 1.65614 1.66625 1.68632 1.69308 1.71565 1.73699 1.76860 1.77241 1.79412 1.80039 1.82168 1.86083 1.87155 1.88759 1.93053 1.96616 1.98169 2.00352 2.01894 2.07576 2.08433 2.10009 2.12240 2.13003 2.17723 2.19867 2.22093 2.23731 2.27745 2.29781 2.36276 2.38467 2.52552 2.55453 2.59778 2.64464 2.67250 2.68726 2.70842 2.72580 2.74073 2.75144 2.78460 2.79631 2.81400 2.84842 2.86913 2.91403 2.93786 3.00036 3.00207 3.12795 3.13303 3.13584 3.17236 3.19607 3.20189 3.23957 3.25894 3.28059 3.31605 3.33786 3.34794 3.35965 3.37203 3.38380 3.39150 3.40648 3.42147 3.42923 3.44191 3.45132 3.46261 3.46855 3.47743 3.48770 3.51099 3.51215 3.56156 3.56860 3.62109 3.65590 3.67565 3.69058 3.74938 3.76284 3.79339 3.83275 3.87829 3.98588 4.00205 4.00880 4.05386 4.07218 4.10887 4.13507 4.14403 4.15643 4.20721 4.21824 4.24274 4.26820 4.27240 4.32612 4.32754 4.34136 4.37879 4.40591 4.59091 4.60550 4.60934 4.63759 4.63787 4.65134 4.67316 4.69552 4.70442 4.71905 4.73111 4.74510 4.75997 4.76747 4.79477 4.79846 4.81294 4.81780 4.83730 4.86098 4.89090 4.91887 4.92490 4.95577 4.97197 4.99285 5.01451 5.02766 5.03894 5.06939 5.07522 5.08987 5.09537 5.10927 5.12656 5.14893 5.15439 5.17451 5.20029 5.21108 5.23047 5.24022 5.25023 5.26003 5.27294 5.28173 5.29857 5.30914 5.34716 5.35847 5.37656 5.39369 5.40505 5.41629 5.42959 5.44248 5.45363 5.46334 5.47561 5.49861 5.51685 5.53997 5.55702 5.56817 5.60287 5.62705 5.64044 5.66756 5.68304 5.71093 5.72061 5.72644 5.74894 5.76368 5.76819 5.78563 5.82155 5.84910 5.87368 6.09098 6.41632 6.47642 6.49759 6.51197 6.53680 6.61805 6.64024 6.64069 6.65283 6.65365 6.69213 6.71637 6.72878 6.75273 6.76328 6.78993 6.86705 6.88684 6.90966 6.92338 6.94276 6.95547 6.97403 6.99324 7.01502 7.02431 7.03181 7.04131 7.05030 7.07994 7.11856 7.14406 7.17954 7.24013 7.34231 7.35497 7.42997 7.44953 7.47599 7.64056 8.01455 8.04763 14.33898 14.33972 14.35584 14.36772 14.37734 14.38155 14.39036 14.40435 14.41910 14.42472 14.43122 14.43978 14.45109 14.45592 14.46685 14.47691 14.48968 14.56235 14.64353 14.64665 14.65460 14.67779 14.70754 14.77686 14.95437 15.02000 15.02403 15.05390 15.06647 15.09558 16.02509 19.32373 19.34362 19.36433 19.37734 19.38461 19.40364 19.41185 19.43774 19.45932 19.47121 19.49168 19.56961 19.59132 19.61675 19.62008 49.97773 49.98179 49.99420 50.01384 50.03178 50.11232 66.99266 67.06469 67.07517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.024872 -0.387149 -0.409626 -0.363245 -0.799715 0.386193 0.590940 0.340292 0.291860 0.227577 -0.775397 0.375617 -0.729736 0.258918 0.397347 0.462058 -0.600506 0.307427 -0.589509 0.239229 -0.562854 0.315404 -0.00000 -1.3077 1.0651 -0.5098 1.7619 -44.7413 -67.2812 -60.4014 -9.0696 -1.8022 -5.5729 12.7333 -9.8066 -2.9267 -9.0696 -1.8022 -5.5729 45.0473 -10.0512 2.7495 -9.8926 -8.3102 4.3913 -24.5536 -2.4988 -8.6322 14.9896 -1133.8857 -816.3071 -256.9843 -132.7932 -57.2924 -35.8270 -47.7142 -5.4448 -15.7122 -327.6656 -247.8718 -178.8203 -26.9819 22.8055 -16.0878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.593544 RMSD=3.475e-09 Dipole=-0.1240449,-0.6803205,0.0480172 Quadrupole=-11.005727,8.9112766,2.0944504,0.807434,-2.9991616,-5.1068602 PG=C01 [X(B1F3H12O6)] 0 0.8473931261 0.5243150867 0.3380085063 0 1.8264289594 -0.0226779328 1.171234175 0 -0.3647015834 0.6454762408 1.0400108123 0 1.2263615492 1.7426276626 -0.2147910177 0 0.6476918268 -0.4457895539 -0.8207738695 0 0.3519141787 -1.3375138773 -0.4999143953 0 -0.080815096 -0.1099348487 -1.5155752516 0 0.0565191424 2.8056112779 -1.2609658224 0 -2.1922689393 -0.0986482056 0.4524749511 0 0.1303973304 -1.7328007218 3.3833189588 0 -1.1862453572 0.3178870249 -2.3162627834 0 -1.9410392488 0.0508146044 -1.7491736684 0 -0.432562391 -2.6362317016 0.2797246079 0 -0.2807635165 -3.5460820355 0.00455578 0 -1.1626546746 1.2990667194 -2.3358228592 0 -0.1098885619 -2.5565645047 1.2137952447 0 -2.6165735237 -0.6924784778 -0.1830396252 0 -2.1646221581 -1.5373854088 -0.034462019 0 -0.6615845237 2.9551643912 -1.8968339828 0 -0.3665431372 3.6540941538 -2.4873554353 0 0.6594727729 -2.0609523676 2.6493616549 0 1.2001891215 -1.307364483 2.3546876461