Gaussian 16 GINC-CIBELES2-325 LAMSABHI Optimization 6Agua-BF3 CONF72 water 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 scrf=(smd,Solvent=Water) 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:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5294,-.5424,1.2913;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2807,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212334/Gau-12357.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212334/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF72 water 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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3935 1.3917 1.39 1.502 1.0469 1.0338 1.4418 1.4857 0.9631 0.963 1.7529 0.982 0.9887 0.9642 1.7067 0.9641 0.9972 1.6395 0.9631 0.9636 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 16 22 22 109.309 110.5712 110.588 110.6491 108.1238 107.5591 116.3335 115.4522 108.8606 103.2631 106.8412 105.1476 107.3929 108.6957 105.1867 102.3267 103.6109 103.014 105.4529 104.0552 100.7728 101.5596 104.8828 106.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 16 6 7 10 12 16 13 11 21 19 21 13 11 21 19 21 9 20 5 1 1 9 20 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4512 174.6096 172.5888 177.1653 179.2576 179.4308 179.1755 177.6965 180.1769 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 16 22 16 22 -82.4099 47.0135 157.9461 -72.6305 38.424 167.8474 38.633 -71.8448 172.0334 61.5555 -56.8558 56.9647 170.143 -76.0365 96.275 -10.8265 -153.123 99.7755 -53.7854 -163.3592 60.2872 -49.2866 89.0549 -160.221 -17.6186 93.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 659.7844922909 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= 2.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 45 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00117 0.00265 0.00406 0.00556 0.00848 0.01011 0.01286 0.01918 0.02071 0.02243 0.02355 0.02918 0.03069 0.03475 0.03820 0.04036 0.04503 0.04901 0.04967 0.05866 0.06725 0.07205 0.07514 0.08053 0.08440 0.09056 0.09788 0.10912 0.11674 0.11816 0.12669 0.12893 0.13348 0.13876 0.14815 0.15594 0.16481 0.21730 0.25035 0.26192 0.27749 0.33959 0.38511 0.41238 0.42007 0.45205 0.47204 0.49064 0.49908 0.51525 0.54553 0.54622 0.54798 0.54874 0.55095 0.55354 0.56414 1.00134 2.61609 -3.98523817e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64209 2.66020 2.66453 2.82337 1.95518 1.93486 2.82915 2.91796 1.82519 1.82498 3.36338 1.85987 1.86373 1.82569 3.34639 1.82554 1.87566 3.22469 1.83606 1.83549 1.82408 1.92390 1.92159 1.93822 1.91984 1.88564 1.87372 1.99910 2.01043 1.90870 1.79253 1.92303 1.84482 1.91591 1.88698 1.84592 1.91781 1.82910 1.74164 1.94400 1.83034 1.65911 1.84759 1.84031 1.93458 3.14418 3.10721 3.01883 2.91349 3.08443 3.13281 3.09574 3.12329 3.08156 3.09761 -1.09986 1.13645 3.07146 -0.97541 1.00158 -3.04530 0.45347 -1.50736 2.75622 0.79540 -1.68228 0.32513 2.31741 -1.95836 1.88873 0.03459 -2.41847 2.01058 -0.90857 -2.90592 1.14229 -0.85506 2.40237 -1.83922 0.50039 2.54199 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 0.00000 0.00000 0.00007 -0.00000 -0.00001 -0.00001 0.00006 -0.00000 0.00000 -0.00008 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00009 0.00001 -0.00011 0.00004 0.00005 0.00016 -0.00001 0.00001 -0.00024 -0.00002 -0.00003 -0.00022 -0.00004 -0.00012 -0.00005 -0.00001 0.00015 0.00002 0.00004 0.00005 0.00003 -0.00012 0.00007 -0.00011 0.00002 -0.00004 0.00000 -0.00009 0.00003 -0.00008 0.00004 -0.00008 0.00004 -0.00024 -0.00028 -0.00008 -0.00012 0.00020 0.00028 0.00001 0.00010 0.00012 0.00024 0.00015 0.00028 -0.00020 -0.00023 -0.00004 -0.00007 -0.00004 0.00012 0.00005 0.00021 -0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00000 -0.00001 -0.00000 0.00014 0.00001 -0.00001 0.00017 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00000 0.00011 0.00009 -0.00000 0.00006 -0.00007 -0.00011 0.00010 -0.00008 -0.00015 0.00002 0.00002 -0.00019 0.00001 -0.00000 0.00014 0.00001 0.00013 -0.00028 -0.00006 -0.00007 0.00013 0.00007 -0.00007 0.00004 0.00005 0.00013 0.00042 -0.00008 0.00015 -0.00009 0.00014 -0.00012 0.00011 0.00016 0.00023 0.00033 0.00040 0.00022 0.00008 0.00006 -0.00008 -0.00012 -0.00013 -0.00006 -0.00008 0.00009 0.00003 -0.00012 -0.00018 -0.00033 -0.00011 -0.00030 -0.00008 -0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00013 0.00000 0.00001 0.00011 -0.00000 -0.00002 -0.00001 0.00019 0.00000 -0.00000 0.00009 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00001 0.00020 0.00010 -0.00011 0.00010 -0.00002 0.00005 0.00009 -0.00007 -0.00039 -0.00000 -0.00001 -0.00040 -0.00003 -0.00013 0.00008 -0.00000 0.00028 -0.00025 -0.00002 -0.00002 0.00016 -0.00005 -0.00001 -0.00007 0.00007 0.00009 0.00042 -0.00017 0.00018 -0.00017 0.00018 -0.00020 0.00015 -0.00008 -0.00004 0.00025 0.00029 0.00042 0.00036 0.00007 0.00002 -0.00000 0.00011 0.00009 0.00020 -0.00011 -0.00020 -0.00016 -0.00025 -0.00037 0.00001 -0.00025 0.00013 2.64206 2.66016 2.66457 2.82337 1.95518 1.93488 2.82910 2.91783 1.82519 1.82498 3.36350 1.85987 1.86371 1.82569 3.34658 1.82555 1.87566 3.22478 1.83607 1.83549 1.82408 1.92390 1.92160 1.93821 1.91988 1.88565 1.87368 1.99911 2.01063 1.90881 1.79242 1.92313 1.84480 1.91595 1.88707 1.84585 1.91742 1.82910 1.74163 1.94359 1.83031 1.65899 1.84768 1.84031 1.93486 3.14393 3.10719 3.01881 2.91365 3.08438 3.13280 3.09567 3.12336 3.08165 3.09803 -1.10003 1.13663 3.07129 -0.97523 1.00138 -3.04515 0.45339 -1.50740 2.75647 0.79568 -1.68186 0.32549 2.31748 -1.95834 1.88872 0.03470 -2.41838 2.01078 -0.90868 -2.90612 1.14213 -0.85531 2.40200 -1.83921 0.50014 2.54212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.000910 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.957144e-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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3981 1.4077 1.41 1.4941 1.0346 1.0239 1.4971 1.5441 0.9658 0.9657 1.7798 0.9842 0.9862 0.9661 1.7708 0.966 0.9926 1.7064 0.9716 0.9713 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 16 22 22 110.2313 110.099 111.052 109.9986 108.0392 107.3564 114.5401 115.1889 109.3605 102.7043 110.1814 105.7006 109.7733 108.1158 105.7633 109.8824 104.7997 99.7884 111.3828 104.8708 95.0602 105.8592 105.4423 110.8431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 10 12 16 6 7 10 12 13 11 21 19 21 13 11 21 19 9 20 5 1 1 9 20 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0298 172.966 166.9308 176.7246 179.4968 177.3728 178.9515 176.5605 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 16 22 16 -63.0173 65.1139 175.9818 -55.8871 57.3862 -174.4827 25.9819 -86.3651 157.9199 45.5729 -96.3876 18.6286 132.7779 -112.2059 108.216 1.9818 -138.568 115.1978 -52.0571 -166.4967 65.4483 -48.9913 137.6457 -105.3793 28.6704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201719418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.0295,.4115,.4126;-.0755,1.0555,.9659;2.0054,1.3546,.1048;1.5295,-.5424,1.2914;.6477,-.2968,-.8557;.2111,-1.242,-.7464;.083,.2572,-1.5212;1.2413,3.4655,-2.8262;-1.3615,-.1761,2.7625;-2.1196,-1.9013,1.681;-.6985,1.0835,-2.4772;-.2808,1.9763,-2.3995;-.3847,-2.5514,-.6508;.2259,-3.1105,-.1567;-1.581,1.1848,-2.1023;-1.2015,-2.4902,-.0819;-1.2879,-1.1057,3.0031;-.3627,-1.3114,2.8324;.5888,3.4179,-2.1194;1.1027,3.1703,-1.3428;-2.5141,-2.3215,.8859;-2.767,-3.2043,1.1727; 0.000000 1.393518 0.000000 1.391652 2.271803 0.000000 1.389970 2.288031 2.287573 0.000000 1.501972 2.381138 2.343721 2.334012 0.000000 2.178727 2.879677 3.268985 2.525836 1.046870 0.000000 2.158533 2.616876 2.746615 3.262237 1.033800 1.692452 0.000000 4.456607 4.682020 3.691915 5.753247 4.288312 5.248495 3.652026 0.000000 3.403582 2.529581 4.554448 3.264405 4.140403 3.990204 4.541453 7.160250 0.000000 4.107895 3.665114 5.486490 3.913337 4.082580 3.429192 4.445819 7.772597 2.172729 0.000000 3.433433 3.499112 3.748510 4.670041 2.519265 3.038255 1.485716 3.091619 5.429646 5.312261 0.000000 3.474701 3.495145 3.447449 4.821133 2.900405 3.651311 1.964415 2.171702 5.696296 5.921878 0.988712 0.000000 3.451022 3.964781 4.641205 3.387068 2.488238 1.441821 2.977423 6.601461 4.271656 2.978222 4.080099 4.854823 0.000000 3.657094 4.325177 4.813775 3.223594 2.929783 1.959442 3.636492 7.169417 4.433152 3.215715 4.881509 5.582351 0.964115 0.000000 3.706465 3.420165 4.214628 4.916874 2.952372 3.307528 1.991758 3.700104 5.056416 4.912093 0.964202 1.550953 4.183047 5.049800 0.000000 3.693436 3.864988 5.010153 3.624603 2.971415 1.998758 3.357087 6.997743 3.670358 2.073088 4.331546 5.115571 0.997213 1.558099 4.210990 0.000000 3.792474 3.207971 5.029841 3.344411 4.392172 4.040349 4.919996 7.827681 0.963001 1.752894 5.930750 6.300907 4.031996 4.036802 5.603387 3.382563 0.000000 3.280528 3.027989 4.489459 2.558593 3.956311 3.625185 4.649015 7.576977 1.513757 2.181868 5.834425 6.179723 3.697433 3.538142 5.662819 3.253693 0.963105 0.000000 3.955240 3.942222 3.348312 5.310558 3.924198 4.872607 3.256304 0.963075 6.368201 7.076257 2.689692 1.706712 6.223959 6.826730 3.113705 6.500973 7.086957 6.913183 0.000000 3.270730 3.345154 2.491413 4.572154 3.530533 4.540751 3.091494 1.518816 5.841574 6.726651 2.980861 2.110971 5.952233 6.451652 3.423625 6.240201 6.548683 6.297990 0.963605 0.000000 4.499999 4.166250 5.877906 4.436185 4.138762 3.355046 4.380511 7.833993 3.074552 0.982037 5.118716 5.852611 2.635972 3.035942 4.700505 1.639520 2.732080 3.072108 7.183370 6.943168 0.000000 5.297685 5.043205 6.685867 5.055679 4.922262 4.050084 5.230915 8.748958 3.697733 1.541228 5.998901 6.766220 3.070315 3.276245 5.603360 2.129561 3.153183 3.481228 8.121215 7.870079 0.962105 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:-.4686,-.989,.3989;-.2478,-.9739,-.977;-1.7055,-1.5708,.66;.546,-1.682,1.0487;-.485,.4094,.9466;.4475,.8399,1.1489;-1.0582,1.0873,.4168;-4.6135,.5322,-.2067;2.1313,-1.2869,-1.7774;3.1217,.4682,-.9653;-1.9154,2.0357,-.3403;-2.6997,1.4861,-.5859;1.7058,1.4744,1.4539;2.1726,.9046,2.076;-1.4639,2.2168,-1.1728;2.269,1.4794,.631;2.9365,-1.2514,-1.2503;2.6593,-1.5851,-.3904;-3.9534,.3683,-.8886;-3.5322,-.4536,-.6137;3.1503,1.426,-.7505;4.0652,1.5975,-.507; 1.0749731 0.5202244 0.4493308 -24.64504 -24.64319 -24.64260 -19.15021 -19.14172 -19.13902 -19.13678 -19.13539 -19.12853 -6.85898 -1.20543 -1.16031 -1.15748 -1.05555 -1.03706 -1.03346 -1.02565 -1.01680 -1.00832 -0.58620 -0.57456 -0.54499 -0.54387 -0.54253 -0.54087 -0.53621 -0.53117 -0.50710 -0.49833 -0.44216 -0.43097 -0.42630 -0.42123 -0.41556 -0.40600 -0.40032 -0.39855 -0.38947 -0.38448 -0.37058 -0.36156 -0.33816 -0.33581 -0.33458 -0.33237 -0.32691 -0.00686 0.01168 0.02817 0.03060 0.06240 0.07359 0.08405 0.09024 0.11498 0.11729 0.12434 0.13398 0.13680 0.14456 0.14854 0.15217 0.15655 0.16735 0.17471 0.18075 0.18558 0.18967 0.19695 0.20173 0.20990 0.21936 0.23454 0.23926 0.24701 0.25065 0.25387 0.26066 0.26951 0.27067 0.27911 0.28342 0.29498 0.29793 0.30241 0.31615 0.31779 0.33053 0.33530 0.33799 0.34646 0.36653 0.37207 0.38173 0.39879 0.40407 0.41925 0.42576 0.44768 0.48377 0.49807 0.50558 0.50836 0.51880 0.52164 0.53119 0.54137 0.56318 0.56391 0.57567 0.58387 0.58658 0.62343 0.64565 0.65483 0.67056 0.69657 0.74913 0.91723 0.93514 0.94060 0.95476 0.96109 0.96595 0.97194 0.99150 0.99962 1.00845 1.01138 1.02414 1.03443 1.05417 1.06043 1.09438 1.09849 1.10988 1.12172 1.16005 1.21818 1.23710 1.25079 1.26770 1.28204 1.29660 1.30309 1.31360 1.32232 1.34344 1.35416 1.36045 1.36565 1.38088 1.39005 1.39740 1.40099 1.41863 1.42590 1.43682 1.44866 1.45680 1.46748 1.50180 1.53760 1.54769 1.56135 1.57043 1.59044 1.61128 1.62226 1.64375 1.65002 1.67793 1.69310 1.71275 1.72983 1.76325 1.77846 1.82710 1.89026 1.96050 1.96936 1.97537 2.00616 2.01335 2.02609 2.03062 2.07835 2.09945 2.12557 2.15613 2.27660 2.30278 2.30838 2.34388 2.35642 2.37260 2.39116 2.41996 2.59325 2.60649 2.63782 2.65302 2.66023 2.69041 2.70118 2.75815 2.77245 2.79498 2.84634 2.90163 3.07298 3.08331 3.08855 3.10562 3.10932 3.13200 3.14676 3.16811 3.17248 3.21843 3.23628 3.27499 3.29735 3.30675 3.31608 3.32799 3.34697 3.47016 3.57750 3.65194 3.68288 3.70400 3.71802 3.77812 3.80168 3.80498 3.80663 3.82225 3.83101 3.84309 3.87619 3.88026 3.89113 3.90563 3.91212 3.92337 3.94277 3.96770 3.98305 4.10430 4.26049 4.27934 4.39469 4.65022 4.66146 4.97623 4.98029 4.99460 5.00408 5.02448 5.08958 5.34282 5.38203 5.38592 5.39213 5.42460 5.59365 5.60061 5.60575 5.65300 5.66822 5.67861 5.84463 6.29838 6.32375 6.34335 6.38233 6.41554 6.44459 6.44960 6.58222 6.61364 14.56643 49.86300 49.87161 49.89462 49.91259 49.93602 49.96174 66.83117 66.84389 66.84762 1-A. 1.7826 2.8352 0.2872 3.3613 -37.4956 -72.8593 -63.9262 0.4139 5.0709 -0.5030 20.5981 -14.7656 -5.8325 0.4139 5.0709 -0.5030 -10.5830 -10.9153 4.4325 1.5590 27.6818 49.5830 11.3126 1.9217 -15.9431 -1.4579 -1255.0663 -765.8011 -360.5858 125.2761 -25.5935 6.9344 -23.3465 18.6574 -1.7326 -441.6368 -429.4530 -196.5645 -4.2235 24.9872 -7.4878 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; 0.000000 1.398135 0.000000 1.407715 2.301668 0.000000 1.410010 2.301698 2.308126 0.000000 1.494065 2.384899 2.348721 2.340351 0.000000 2.141670 2.712840 3.280097 2.613022 1.034637 0.000000 2.140726 2.731016 2.618368 3.267508 1.023886 1.679639 0.000000 4.346545 4.781056 3.295206 5.528932 4.395586 5.364753 3.792966 0.000000 3.983203 3.489778 4.945919 3.273375 4.997490 4.816795 5.776008 8.028080 0.000000 3.831107 3.341164 5.174358 3.433880 4.166399 3.558942 4.868162 7.976561 2.295551 0.000000 3.470914 3.772738 3.548026 4.734329 2.567034 3.092639 1.544120 3.234631 7.092119 6.143403 0.000000 3.460279 3.730538 3.181298 4.802785 2.934425 3.669368 2.006688 2.305622 7.173570 6.521104 0.986242 0.000000 3.434063 3.681213 4.705884 3.551894 2.531735 1.497124 3.025423 6.798063 4.946010 3.110802 4.195387 4.921166 0.000000 3.883561 4.342134 5.115488 3.697846 3.002304 2.037929 3.629268 7.347388 5.167711 3.413402 4.868817 5.591490 0.966036 0.000000 3.883506 3.854571 4.135350 5.173813 3.055347 3.369812 2.084947 3.830495 7.151556 6.057529 0.966115 1.556194 4.241465 5.032305 0.000000 3.506301 3.447453 4.883188 3.505577 2.992665 2.037315 3.549088 7.205827 4.210165 2.190544 4.743268 5.380388 0.992559 1.561847 4.680065 0.000000 3.701377 3.453961 4.806511 2.826817 4.512178 4.213134 5.371199 7.958321 0.965737 1.779826 6.776572 6.962499 4.220346 4.327783 6.884600 3.523296 0.000000 2.833019 2.830616 3.895051 1.864783 3.728065 3.576676 4.621774 7.099717 1.534935 2.167898 6.061760 6.202723 3.876763 3.999683 6.270023 3.360724 0.971603 0.000000 3.732907 3.966947 2.845165 5.017451 3.860397 4.786949 3.238581 0.965848 7.302266 7.199518 2.739485 1.770833 6.184353 6.812238 3.202394 6.507340 7.266982 6.456418 0.000000 2.929311 3.301490 1.902686 4.139299 3.300360 4.278407 2.909517 1.535514 6.496254 6.543798 2.910498 2.093486 5.726293 6.296853 3.460458 6.000764 6.454462 5.612371 0.971298 0.000000 4.133960 3.585438 5.516486 3.987541 4.173116 3.424285 4.737008 8.050616 3.234257 0.984202 5.882059 6.368011 2.697381 3.132999 5.682532 1.706433 2.759149 3.039193 7.248689 6.695832 0.000000 5.041652 4.545454 6.434631 4.768778 5.006218 4.175373 5.582439 8.988880 3.710138 1.551223 6.713241 7.255311 3.191065 3.444368 6.489113 2.239595 3.203840 3.663182 8.195174 7.647453 0.965260 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:-.3247,-.7321,.2938;.0327,-.71,-1.0577;-1.5054,-1.4775,.4729;.7184,-1.2891,1.0618;-.5675,.6497,.8075;.2613,1.2686,.7842;-1.366,1.1358,.3898;-4.6527,-.6914,-.106;3.2009,-2.1629,-.8846;3.2538,.1291,-.7689;-2.622,1.8251,-.1862;-3.1919,1.061,-.4393;1.4554,2.1705,.7396;1.8936,2.1754,1.6005;-2.4056,2.2751,-1.0132;2.1121,1.7819,.1049;3.2602,-1.5394,-.1495;2.3833,-1.5639,.2681;-3.9149,-.5328,-.7089;-3.1715,-1.0294,-.3292;3.1469,1.0668,-1.0483;4.031,1.4513,-1.0016; 1.2241915 0.5165386 0.4247187 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= 2.45D-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 7.01341853e-01 1.11544584e+00 1.13008158e-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 -0.001765955 -0.003636956 -0.006960781 -0.008990420 0.003195830 0.003788891 0.006591000 0.007581522 -0.003770169 0.001888625 -0.007463117 0.006229555 -0.000532695 -0.000646709 -0.000630340 0.001827265 0.004238527 0.000470205 0.002711673 -0.001494265 0.003141691 0.002059282 0.001167212 -0.003113001 -0.000089931 0.004450042 -0.001143453 0.000660581 0.001291055 0.002154306 -0.000958791 0.000080289 -0.002355553 -0.000027825 0.000627027 -0.000009446 -0.001132339 -0.002482374 -0.001296085 0.001751663 -0.001817515 0.000606582 -0.002583142 0.000048574 0.000078217 0.000207212 0.000063729 -0.000521088 -0.002362856 -0.001746555 0.001329827 0.004583895 -0.000908898 -0.000673652 -0.002167674 0.001134354 -0.000488285 0.002012655 -0.001566681 0.004396772 -0.001816761 0.001248137 -0.001974877 -0.001865463 -0.003363228 0.000740682 0.008990420 0.002982842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588438082296 -783.588438807144 -0.000000724848 -783.588438801524 0.000000005620 -783.588438819350 -0.000000017826 -783.588438819416 -0.000000000066 -783.588438819453 -0.000000000037 -783.588438819 6 7.810585790702e+02 -3.182828412991e+03 9.565652555519e+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) PT36713.400S Fri Sep 30 03:19:19 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 0.934642 -0.403513 -0.423177 -0.437065 -0.961978 0.614640 0.588673 0.319247 0.305463 0.427601 -0.751030 0.443599 -0.776223 0.324655 0.323276 0.485407 -0.585267 0.302902 -0.621108 0.322923 -0.761382 0.327716 0.00000 -24.65751 -24.65687 -24.64862 -19.16591 -19.13756 -19.13650 -19.13490 -19.13283 -19.12687 -6.87380 -1.21236 -1.17064 -1.16458 -1.06621 -1.03084 -1.02732 -1.02088 -1.01537 -1.00683 -0.59846 -0.58563 -0.54969 -0.54475 -0.54203 -0.53946 -0.53404 -0.53286 -0.50956 -0.50508 -0.44359 -0.43254 -0.43218 -0.42201 -0.41603 -0.40894 -0.40448 -0.40346 -0.38991 -0.38730 -0.37954 -0.36864 -0.34130 -0.33541 -0.33165 -0.33010 -0.32616 -0.00450 0.01349 0.02636 0.03463 0.06317 0.07229 0.08641 0.10119 0.10755 0.12292 0.12958 0.13403 0.14102 0.14592 0.15110 0.15798 0.16305 0.16736 0.17642 0.18181 0.18396 0.18952 0.19290 0.19557 0.20828 0.22085 0.23025 0.24066 0.24576 0.24917 0.25240 0.26117 0.26217 0.26837 0.27225 0.27703 0.28981 0.29368 0.29924 0.30516 0.31359 0.32777 0.33133 0.34284 0.34787 0.35836 0.37124 0.38824 0.39275 0.40765 0.42293 0.43330 0.46933 0.47741 0.49792 0.50832 0.51144 0.51835 0.52311 0.52541 0.53008 0.54868 0.56774 0.57225 0.58718 0.59155 0.62336 0.65193 0.65685 0.67092 0.69439 0.75856 0.92164 0.93714 0.95350 0.96147 0.96329 0.97519 0.97849 0.99547 1.00552 1.01343 1.02273 1.02861 1.03611 1.07633 1.08049 1.09218 1.09546 1.10353 1.11054 1.15889 1.22381 1.23521 1.24477 1.25598 1.27441 1.28066 1.30240 1.30806 1.31987 1.33686 1.33978 1.34707 1.35515 1.36662 1.37633 1.38974 1.39589 1.40128 1.41259 1.41707 1.43658 1.43958 1.46129 1.48847 1.51156 1.51394 1.53569 1.55124 1.57892 1.60472 1.61618 1.63039 1.63582 1.64968 1.71830 1.72737 1.73701 1.75824 1.76818 1.82607 1.87610 1.95715 1.97049 2.00345 2.01064 2.01654 2.02838 2.04136 2.06206 2.07474 2.20115 2.21153 2.27335 2.27800 2.31331 2.33393 2.34273 2.36924 2.39642 2.42021 2.57151 2.59641 2.60819 2.63063 2.65538 2.68304 2.70202 2.72731 2.73746 2.76962 2.83648 2.86747 3.08159 3.08251 3.09388 3.10135 3.10860 3.13481 3.14529 3.16081 3.17085 3.20919 3.22091 3.25731 3.28609 3.29654 3.30261 3.32507 3.33259 3.45337 3.59490 3.66622 3.68847 3.70536 3.71204 3.77236 3.78717 3.79458 3.79926 3.81359 3.82688 3.83770 3.87680 3.87853 3.89252 3.90044 3.90759 3.91027 3.92426 3.95725 3.95980 4.08199 4.23433 4.25370 4.37756 4.64091 4.64974 4.98086 4.98499 4.99382 5.00048 5.00741 5.07191 5.33820 5.37241 5.38011 5.40051 5.42396 5.54190 5.61456 5.62817 5.64533 5.66092 5.66649 5.77672 6.29614 6.31945 6.35030 6.40144 6.42723 6.46708 6.48418 6.56955 6.68294 14.53588 49.86215 49.86557 49.88584 49.90250 49.92136 49.95146 66.82099 66.83260 66.84364 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 0.925885 -0.381185 -0.429023 -0.412241 -0.896878 0.590820 0.585722 0.323427 0.313635 0.417635 -0.739583 0.425409 -0.766604 0.330497 0.327764 0.467159 -0.658434 0.332982 -0.665099 0.335139 -0.755605 0.328578 -0.00000 4.10425341e-01 1.13948913e+00 2.31446618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0432 2.8963 0.5883 3.1341 -39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949 15.1021 -5.6527 -9.4494 4.3935 -2.1711 3.0949 -7.6611 -14.0165 11.1111 17.6294 15.8741 3.6342 11.5247 11.3026 -14.8730 33.7913 -1467.4353 -722.8451 -256.3693 224.8239 -180.0341 -17.9766 4.5312 17.5334 17.0573 -393.4748 -385.7962 -133.2543 -3.3504 6.9614 -13.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5884388 4.741E-9 9.512E-6 -4.7178732,5.4388006,-0.7209275,6.1195756,-5.1521262,-4.9940586 C01 [X(B1F3H12O6)] -0.3489979 -0.9919963 -0.6438911 0.000009354 0.000011259 -0.000008653 -0.000000160 -0.000004169 0.000004463 -0.000004665 -0.000010828 0.000007033 -0.000004135 -0.000016596 0.000011862 -0.000016933 0.000016111 0.000000080 0.000010313 -0.000016637 -0.000003576 0.000014184 0.000002559 -0.000007422 0.000002671 -0.000001826 0.000002431 -0.000005876 -0.000009358 -0.000000485 -0.000009517 -0.000002790 0.000001078 0.000007347 -0.000004969 0.000018491 -0.000000155 -0.000002099 -0.000004229 -0.000012787 0.000013877 -0.000009908 0.000002225 0.000003222 -0.000002622 0.000003835 0.000021143 -0.000000993 -0.000000452 0.000003757 -0.000014510 -0.000000951 -0.000003206 -0.000014834 0.000001032 -0.000008822 0.000001892 0.000010174 0.000017921 0.000025791 -0.000000742 0.000002738 0.000006928 0.000006414 -0.000015484 -0.000008361 -0.000011176 0.000004197 -0.000004455 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; Gaussian 16 GINC-CIBELES2-325 LAMSABHI Optimization 6Agua-BF3 CONF72 water 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; Optimization 6Agua-BF3 CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/water/CONF72/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 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 17 21 12 15 19 14 16 21 18 20 22 1.3981 1.4077 1.41 1.4941 1.0346 1.0239 1.4971 1.5441 0.9658 0.9657 1.7798 0.9842 0.9862 0.9661 1.7708 0.966 0.9926 1.7064 0.9716 0.9713 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 10 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 18 12 20 20 16 22 22 110.2313 110.099 111.052 109.9986 108.0392 107.3564 114.5401 115.1889 109.3605 102.7043 110.1814 105.7006 109.7733 108.1158 105.7633 109.8824 104.7997 99.7884 111.3828 104.8708 95.0602 105.8592 105.4423 110.8431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 10 12 16 6 7 10 12 16 13 11 21 19 21 13 11 21 19 21 9 20 5 1 1 9 20 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0298 172.966 166.9308 176.7246 179.4968 177.3728 178.9515 176.5605 177.4799 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 16 22 16 22 -63.0173 65.1139 175.9818 -55.8871 57.3862 -174.4827 25.9819 -86.3651 157.9199 45.5729 -96.3876 18.6286 132.7779 -112.2059 108.216 1.9818 -138.568 115.1978 -52.0571 -166.4967 65.4483 -48.9913 137.6457 -105.3793 28.6704 145.6453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00123 0.00159 0.00326 0.00452 0.00526 0.00667 0.00764 0.00993 0.01024 0.01086 0.01120 0.01177 0.01341 0.01433 0.01755 0.02016 0.02191 0.02221 0.02340 0.02458 0.02531 0.02672 0.03159 0.03524 0.03537 0.04295 0.04613 0.05228 0.05908 0.06688 0.07172 0.07910 0.08158 0.08619 0.08903 0.09449 0.10477 0.13106 0.14709 0.18042 0.19640 0.27726 0.28327 0.33057 0.34615 0.35439 0.39489 0.43220 0.45429 0.46145 0.49285 0.49582 0.52357 0.52459 0.52568 0.52665 0.52681 0.73552 1.47570 Angle between quadratic step and forces= 67.63 degrees. 1 2 0.00065418 0.00000051 0.00000036 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64209 2.66020 2.66453 2.82337 1.95518 1.93486 2.82915 2.91796 1.82519 1.82498 3.36338 1.85987 1.86373 1.82569 3.34639 1.82554 1.87566 3.22469 1.83606 1.83549 1.82408 1.92390 1.92159 1.93822 1.91984 1.88564 1.87372 1.99910 2.01043 1.90870 1.79253 1.92303 1.84482 1.91591 1.88698 1.84592 1.91781 1.82910 1.74164 1.94400 1.83034 1.65911 1.84759 1.84031 1.93458 3.14418 3.10721 3.01883 2.91349 3.08443 3.13281 3.09574 3.12329 3.08156 3.09761 -1.09986 1.13645 3.07146 -0.97541 1.00158 -3.04530 0.45347 -1.50736 2.75622 0.79540 -1.68228 0.32513 2.31741 -1.95836 1.88873 0.03459 -2.41847 2.01058 -0.90857 -2.90592 1.14229 -0.85506 2.40237 -1.83922 0.50039 2.54199 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 0.00002 -0.00006 0.00009 -0.00006 0.00006 0.00001 -0.00020 -0.00026 0.00000 0.00000 -0.00012 0.00000 -0.00004 0.00000 0.00068 0.00002 -0.00003 0.00014 -0.00000 -0.00002 -0.00001 0.00002 -0.00008 0.00001 0.00002 0.00005 -0.00001 0.00004 0.00012 0.00015 0.00022 0.00045 -0.00013 -0.00042 0.00014 -0.00011 0.00004 0.00004 0.00026 -0.00154 0.00003 -0.00026 0.00067 0.00008 0.00149 -0.00022 -0.00009 -0.00030 0.00006 0.00004 -0.00015 0.00014 -0.00001 0.00010 0.00031 0.00016 0.00054 0.00011 0.00049 0.00006 0.00044 -0.00006 -0.00016 0.00020 0.00010 -0.00012 -0.00042 -0.00037 -0.00067 -0.00022 0.00003 0.00035 0.00060 0.00073 -0.00041 0.00019 -0.00095 -0.00065 0.00141 -0.00078 0.00128 0.00002 -0.00006 0.00009 -0.00006 0.00006 0.00001 -0.00020 -0.00026 0.00000 0.00000 -0.00012 0.00000 -0.00004 0.00000 0.00068 0.00002 -0.00003 0.00014 -0.00000 -0.00002 -0.00001 0.00002 -0.00008 0.00001 0.00002 0.00005 -0.00001 0.00004 0.00012 0.00015 0.00022 0.00045 -0.00013 -0.00042 0.00014 -0.00011 0.00004 0.00004 0.00026 -0.00154 0.00003 -0.00026 0.00067 0.00008 0.00149 -0.00022 -0.00009 -0.00030 0.00006 0.00004 -0.00015 0.00014 -0.00001 0.00010 0.00031 0.00016 0.00054 0.00011 0.00049 0.00006 0.00044 -0.00006 -0.00016 0.00020 0.00010 -0.00012 -0.00042 -0.00037 -0.00067 -0.00022 0.00003 0.00035 0.00060 0.00073 -0.00041 0.00019 -0.00095 -0.00065 0.00141 -0.00078 0.00128 2.64212 2.66014 2.66462 2.82331 1.95524 1.93487 2.82895 2.91770 1.82519 1.82498 3.36326 1.85987 1.86369 1.82570 3.34707 1.82556 1.87564 3.22483 1.83606 1.83547 1.82406 1.92392 1.92151 1.93823 1.91986 1.88569 1.87371 1.99914 2.01055 1.90885 1.79275 1.92347 1.84469 1.91549 1.88711 1.84581 1.91785 1.82914 1.74189 1.94246 1.83037 1.65885 1.84826 1.84040 1.93607 3.14396 3.10712 3.01853 2.91356 3.08446 3.13266 3.09588 3.12329 3.08166 3.09792 -1.09970 1.13699 3.07157 -0.97493 1.00164 -3.04485 0.45341 -1.50752 2.75642 0.79549 -1.68240 0.32471 2.31704 -1.95904 1.88851 0.03462 -2.41812 2.01118 -0.90783 -2.90633 1.14248 -0.85601 2.40172 -1.83781 0.49962 2.54327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.002034 0.000654 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.878764e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.6254064748 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) -0.0201843957 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.398135 0.000000 1.407715 2.301668 0.000000 1.410010 2.301698 2.308126 0.000000 1.494065 2.384899 2.348721 2.340351 0.000000 2.141670 2.712840 3.280097 2.613022 1.034637 0.000000 2.140726 2.731016 2.618368 3.267508 1.023886 1.679639 0.000000 4.346545 4.781056 3.295206 5.528932 4.395586 5.364753 3.792966 0.000000 3.983203 3.489778 4.945919 3.273375 4.997490 4.816795 5.776008 8.028080 0.000000 3.831107 3.341164 5.174358 3.433880 4.166399 3.558942 4.868162 7.976561 2.295551 0.000000 3.470914 3.772738 3.548026 4.734329 2.567034 3.092639 1.544120 3.234631 7.092119 6.143403 0.000000 3.460279 3.730538 3.181298 4.802785 2.934425 3.669368 2.006688 2.305622 7.173570 6.521104 0.986242 0.000000 3.434063 3.681213 4.705884 3.551894 2.531735 1.497124 3.025423 6.798063 4.946010 3.110802 4.195387 4.921166 0.000000 3.883561 4.342134 5.115488 3.697846 3.002304 2.037929 3.629268 7.347388 5.167711 3.413402 4.868817 5.591490 0.966036 0.000000 3.883506 3.854571 4.135350 5.173813 3.055347 3.369812 2.084947 3.830495 7.151556 6.057529 0.966115 1.556194 4.241465 5.032305 0.000000 3.506301 3.447453 4.883188 3.505577 2.992665 2.037315 3.549088 7.205827 4.210165 2.190544 4.743268 5.380388 0.992559 1.561847 4.680065 0.000000 3.701377 3.453961 4.806511 2.826817 4.512178 4.213134 5.371199 7.958321 0.965737 1.779826 6.776572 6.962499 4.220346 4.327783 6.884600 3.523296 0.000000 2.833019 2.830616 3.895051 1.864783 3.728065 3.576676 4.621774 7.099717 1.534935 2.167898 6.061760 6.202723 3.876763 3.999683 6.270023 3.360724 0.971603 0.000000 3.732907 3.966947 2.845165 5.017451 3.860397 4.786949 3.238581 0.965848 7.302266 7.199518 2.739485 1.770833 6.184353 6.812238 3.202394 6.507340 7.266982 6.456418 0.000000 2.929311 3.301490 1.902686 4.139299 3.300360 4.278407 2.909517 1.535514 6.496254 6.543798 2.910498 2.093486 5.726293 6.296853 3.460458 6.000764 6.454462 5.612371 0.971298 0.000000 4.133960 3.585438 5.516486 3.987541 4.173116 3.424285 4.737008 8.050616 3.234257 0.984202 5.882059 6.368011 2.697381 3.132999 5.682532 1.706433 2.759149 3.039193 7.248689 6.695832 0.000000 5.041652 4.545454 6.434631 4.768778 5.006218 4.175373 5.582439 8.988880 3.710138 1.551223 6.713241 7.255311 3.191065 3.444368 6.489113 2.239595 3.203840 3.663182 8.195174 7.647453 0.965260 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:-.3247,-.7321,.2938;.0327,-.71,-1.0577;-1.5054,-1.4775,.4729;.7184,-1.2891,1.0618;-.5675,.6497,.8075;.2613,1.2686,.7842;-1.366,1.1358,.3898;-4.6527,-.6914,-.106;3.2009,-2.1629,-.8846;3.2538,.1291,-.7689;-2.622,1.8251,-.1862;-3.1919,1.061,-.4393;1.4554,2.1705,.7396;1.8936,2.1754,1.6005;-2.4056,2.2751,-1.0132;2.1121,1.7819,.1049;3.2602,-1.5394,-.1495;2.3833,-1.5639,.2681;-3.9149,-.5328,-.7089;-3.1715,-1.0294,-.3292;3.1469,1.0668,-1.0483;4.031,1.4513,-1.0016; 1.2241915 0.5165386 0.4247187 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= 2.45D-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 -783.588438819469 -783.588438819 1 7.810585823912e+02 -3.182828411689e+03 9.565652509289e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.08D+01 9.91D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.98D+00 1.48D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.80D-02 1.56D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 6.38D-05 8.12D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.29D-07 3.74D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.67D-10 1.36D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.55D-13 3.97D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.81D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.846 1.113 81.623 -0.157 -0.071 75.810 80.691 1.388 76.004 -0.483 -0.502 72.972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6536.800S Fri Sep 30 03:33:00 2022 -24.65751 -24.65687 -24.64862 -19.16591 -19.13756 -19.13650 -19.13490 -19.13283 -19.12687 -6.87380 -1.21236 -1.17064 -1.16458 -1.06621 -1.03084 -1.02732 -1.02088 -1.01537 -1.00683 -0.59846 -0.58563 -0.54969 -0.54475 -0.54203 -0.53946 -0.53404 -0.53286 -0.50956 -0.50508 -0.44359 -0.43254 -0.43218 -0.42201 -0.41603 -0.40894 -0.40448 -0.40346 -0.38991 -0.38730 -0.37954 -0.36864 -0.34130 -0.33541 -0.33165 -0.33010 -0.32616 -0.00450 0.01349 0.02636 0.03463 0.06317 0.07229 0.08641 0.10119 0.10755 0.12292 0.12958 0.13403 0.14102 0.14592 0.15110 0.15798 0.16305 0.16736 0.17642 0.18181 0.18396 0.18952 0.19290 0.19557 0.20828 0.22085 0.23025 0.24066 0.24576 0.24917 0.25240 0.26117 0.26217 0.26837 0.27225 0.27703 0.28981 0.29368 0.29924 0.30516 0.31359 0.32777 0.33133 0.34284 0.34787 0.35836 0.37124 0.38824 0.39275 0.40765 0.42293 0.43330 0.46933 0.47741 0.49792 0.50832 0.51144 0.51835 0.52311 0.52541 0.53008 0.54868 0.56774 0.57225 0.58718 0.59155 0.62336 0.65193 0.65685 0.67092 0.69439 0.75856 0.92164 0.93714 0.95350 0.96147 0.96329 0.97519 0.97849 0.99547 1.00552 1.01343 1.02273 1.02861 1.03611 1.07633 1.08049 1.09218 1.09546 1.10353 1.11054 1.15889 1.22381 1.23521 1.24477 1.25598 1.27441 1.28066 1.30240 1.30806 1.31987 1.33686 1.33978 1.34707 1.35515 1.36662 1.37633 1.38974 1.39589 1.40128 1.41259 1.41707 1.43658 1.43958 1.46129 1.48847 1.51156 1.51394 1.53569 1.55124 1.57892 1.60472 1.61618 1.63039 1.63582 1.64968 1.71830 1.72737 1.73701 1.75824 1.76818 1.82607 1.87610 1.95715 1.97049 2.00345 2.01064 2.01654 2.02838 2.04136 2.06206 2.07474 2.20115 2.21153 2.27335 2.27800 2.31331 2.33393 2.34273 2.36924 2.39642 2.42021 2.57151 2.59641 2.60819 2.63063 2.65538 2.68304 2.70202 2.72731 2.73746 2.76962 2.83648 2.86747 3.08159 3.08251 3.09388 3.10135 3.10860 3.13481 3.14529 3.16081 3.17085 3.20919 3.22091 3.25731 3.28609 3.29654 3.30261 3.32507 3.33259 3.45337 3.59490 3.66622 3.68847 3.70536 3.71204 3.77236 3.78717 3.79458 3.79926 3.81359 3.82688 3.83770 3.87680 3.87853 3.89252 3.90044 3.90759 3.91027 3.92426 3.95725 3.95980 4.08199 4.23433 4.25370 4.37756 4.64091 4.64974 4.98086 4.98499 4.99382 5.00048 5.00741 5.07191 5.33820 5.37241 5.38011 5.40051 5.42396 5.54190 5.61456 5.62817 5.64533 5.66092 5.66649 5.77672 6.29614 6.31945 6.35030 6.40144 6.42723 6.46708 6.48418 6.56955 6.68294 14.53588 49.86215 49.86557 49.88584 49.90250 49.92136 49.95146 66.82099 66.83260 66.84364 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 0.925885 -0.381185 -0.429023 -0.412241 -0.896878 0.590820 0.585722 0.323427 0.313635 0.417635 -0.739583 0.425409 -0.766604 0.330497 0.327764 0.467160 -0.658434 0.332982 -0.665099 0.335139 -0.755605 0.328578 -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 0.925885 -0.381185 -0.429023 -0.412241 0.279663 0.013590 0.031053 -0.011816 -0.006533 -0.009392 -0.00000 4.10425354e-01 1.13948895e+00 2.31446529e-01 8.58463193e+01 1.11275283e+00 8.16234664e+01 -1.56563954e-01 -7.12713609e-02 7.58098057e+01 -13.4783 0.0004 0.0007 0.0010 9.9367 14.4750 28.6377 34.3730 42.9710 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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0.107258e+01 0.030428 0.070064 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.167472e+07 6.223941 14.331154 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0432 2.8963 0.5883 3.1341 -39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949 15.1021 -5.6527 -9.4494 4.3935 -2.1711 3.0949 -7.6611 -14.0165 11.1111 17.6294 15.8741 3.6342 11.5247 11.3026 -14.8730 33.7913 -1467.4351 -722.8450 -256.3693 224.8239 -180.0341 -17.9766 4.5312 17.5334 17.0573 -393.4748 -385.7962 -133.2543 -3.3504 6.9614 -13.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5884388 8.761E-10 9.511E-6 0.159542 0.1785664 -783.4098724 -783.4089282 -783.4768805 -4.717873,5.4388017,-0.7209287,6.1195758,-5.1521262,-4.9940591 C01 [X(B1F3H12O6)] -0.3489979 -0.9919962 -0.6438909 2.2545071 0.0150716 -0.0236593 0.0497187 2.3464738 0.0133955 0.0123078 0.0645982 2.4216971 -1.1495859 0.185575 0.1999414 0.1695468 -0.663553 -0.0698536 0.1643634 -0.0697361 -0.6873552 -0.8006819 -0.329924 0.0522565 -0.3445386 -1.1803295 0.1690724 0.0361309 0.1375592 -0.6878376 -0.7210838 0.1073156 -0.1283357 0.106922 -0.8495547 0.3614334 -0.127807 0.3553749 -1.1189826 -0.8356307 -0.2022393 -0.1160015 -0.211425 -1.5753415 0.0524301 -0.0996076 0.0533094 -1.5508573 0.6709153 0.5617244 -0.051891 0.5412536 1.5275945 -0.0745063 -0.0549894 -0.0791396 0.3307373 0.4725602 -0.1883144 0.2438517 -0.1713304 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-0.1320786 0.0164309 0.3676409 -0.0829705 -0.1025484 -0.1162022 0.5992563 -0.6358784 -0.0835553 -0.0190882 -0.0744688 -1.0942586 -0.0743168 -0.0042673 -0.0861826 -0.8794611 0.3250236 -0.0218846 -0.0224292 -0.0135625 0.5749096 -0.1179043 -0.0129772 -0.1296159 0.5440607 -1.0918765 -0.0434317 0.0581512 -0.018645 -0.7553889 -0.2009811 0.0347564 -0.2215345 -1.0697682 0.4240133 -0.0134311 -0.01998 -0.0358062 0.3393591 0.0335105 0.0132467 0.0799706 0.3354596 77.9782857|3.916016|83.1391737|-0.3423058|-1.9218714|82.1621319 0.000009336 0.000011275 -0.000008663 -0.000000147 -0.000004174 0.000004459 -0.000004667 -0.000010831 0.000007033 -0.000004129 -0.000016605 0.000011870 -0.000016944 0.000016104 0.000000077 0.000010323 -0.000016619 -0.000003574 0.000014189 0.000002553 -0.000007408 0.000002676 -0.000001824 0.000002426 -0.000005882 -0.000009350 -0.000000482 -0.000009516 -0.000002791 0.000001078 0.000007360 -0.000004987 0.000018476 -0.000000145 -0.000002075 -0.000004216 -0.000012790 0.000013881 -0.000009939 0.000002240 0.000003210 -0.000002617 0.000003816 0.000021141 -0.000000993 -0.000000471 0.000003761 -0.000014483 -0.000000949 -0.000003215 -0.000014834 0.000001036 -0.000008820 0.000001887 0.000010162 0.000017923 0.000025784 -0.000000738 0.000002729 0.000006938 0.000006417 -0.000015485 -0.000008364 -0.000011176 0.000004200 -0.000004456 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; Gaussian 16 30-Sep-2022 Gaussian 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 661.6254064748 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) -0.0201843957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398135 0.000000 1.407715 2.301668 0.000000 1.410010 2.301698 2.308126 0.000000 1.494065 2.384899 2.348721 2.340351 0.000000 2.141670 2.712840 3.280097 2.613022 1.034637 0.000000 2.140726 2.731016 2.618368 3.267508 1.023886 1.679639 0.000000 4.346545 4.781056 3.295206 5.528932 4.395586 5.364753 3.792966 0.000000 3.983203 3.489778 4.945919 3.273375 4.997490 4.816795 5.776008 8.028080 0.000000 3.831107 3.341164 5.174358 3.433880 4.166399 3.558942 4.868162 7.976561 2.295551 0.000000 3.470914 3.772738 3.548026 4.734329 2.567034 3.092639 1.544120 3.234631 7.092119 6.143403 0.000000 3.460279 3.730538 3.181298 4.802785 2.934425 3.669368 2.006688 2.305622 7.173570 6.521104 0.986242 0.000000 3.434063 3.681213 4.705884 3.551894 2.531735 1.497124 3.025423 6.798063 4.946010 3.110802 4.195387 4.921166 0.000000 3.883561 4.342134 5.115488 3.697846 3.002304 2.037929 3.629268 7.347388 5.167711 3.413402 4.868817 5.591490 0.966036 0.000000 3.883506 3.854571 4.135350 5.173813 3.055347 3.369812 2.084947 3.830495 7.151556 6.057529 0.966115 1.556194 4.241465 5.032305 0.000000 3.506301 3.447453 4.883188 3.505577 2.992665 2.037315 3.549088 7.205827 4.210165 2.190544 4.743268 5.380388 0.992559 1.561847 4.680065 0.000000 3.701377 3.453961 4.806511 2.826817 4.512178 4.213134 5.371199 7.958321 0.965737 1.779826 6.776572 6.962499 4.220346 4.327783 6.884600 3.523296 0.000000 2.833019 2.830616 3.895051 1.864783 3.728065 3.576676 4.621774 7.099717 1.534935 2.167898 6.061760 6.202723 3.876763 3.999683 6.270023 3.360724 0.971603 0.000000 3.732907 3.966947 2.845165 5.017451 3.860397 4.786949 3.238581 0.965848 7.302266 7.199518 2.739485 1.770833 6.184353 6.812238 3.202394 6.507340 7.266982 6.456418 0.000000 2.929311 3.301490 1.902686 4.139299 3.300360 4.278407 2.909517 1.535514 6.496254 6.543798 2.910498 2.093486 5.726293 6.296853 3.460458 6.000764 6.454462 5.612371 0.971298 0.000000 4.133960 3.585438 5.516486 3.987541 4.173116 3.424285 4.737008 8.050616 3.234257 0.984202 5.882059 6.368011 2.697381 3.132999 5.682532 1.706433 2.759149 3.039193 7.248689 6.695832 0.000000 5.041652 4.545454 6.434631 4.768778 5.006218 4.175373 5.582439 8.988880 3.710138 1.551223 6.713241 7.255311 3.191065 3.444368 6.489113 2.239595 3.203840 3.663182 8.195174 7.647453 0.965260 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:-.3247,-.7321,.2938;.0327,-.71,-1.0577;-1.5054,-1.4775,.4729;.7184,-1.2891,1.0618;-.5675,.6497,.8075;.2613,1.2686,.7842;-1.366,1.1358,.3898;-4.6527,-.6914,-.106;3.2009,-2.1629,-.8846;3.2538,.1291,-.7689;-2.622,1.8251,-.1862;-3.1919,1.061,-.4393;1.4554,2.1705,.7396;1.8936,2.1754,1.6005;-2.4056,2.2751,-1.0132;2.1121,1.7819,.1049;3.2602,-1.5394,-.1495;2.3833,-1.5639,.2681;-3.9149,-.5328,-.7089;-3.1715,-1.0294,-.3292;3.1469,1.0668,-1.0483;4.031,1.4513,-1.0016; 1.2241915 0.5165386 0.4247187 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= 2.45D-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 -783.588438819446 -783.588438819 1 7.810585774393e+02 -3.182828410244e+03 9.565652544356e+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. PT117.700S Fri Sep 30 03:33:15 2022 -24.65751 -24.65687 -24.64862 -19.16591 -19.13756 -19.13650 -19.13490 -19.13283 -19.12687 -6.87380 -1.21236 -1.17064 -1.16458 -1.06621 -1.03084 -1.02732 -1.02088 -1.01537 -1.00683 -0.59846 -0.58563 -0.54969 -0.54475 -0.54203 -0.53946 -0.53404 -0.53286 -0.50956 -0.50508 -0.44359 -0.43254 -0.43218 -0.42201 -0.41603 -0.40894 -0.40448 -0.40346 -0.38991 -0.38730 -0.37954 -0.36864 -0.34130 -0.33541 -0.33165 -0.33010 -0.32616 -0.00450 0.01349 0.02636 0.03463 0.06317 0.07229 0.08641 0.10119 0.10755 0.12292 0.12958 0.13403 0.14102 0.14592 0.15110 0.15798 0.16305 0.16736 0.17642 0.18181 0.18396 0.18952 0.19290 0.19557 0.20828 0.22085 0.23025 0.24066 0.24576 0.24917 0.25240 0.26117 0.26217 0.26837 0.27225 0.27703 0.28981 0.29368 0.29924 0.30516 0.31359 0.32777 0.33133 0.34284 0.34787 0.35836 0.37124 0.38824 0.39275 0.40765 0.42293 0.43330 0.46933 0.47741 0.49792 0.50832 0.51144 0.51835 0.52311 0.52541 0.53008 0.54868 0.56774 0.57225 0.58718 0.59155 0.62336 0.65193 0.65685 0.67092 0.69439 0.75856 0.92164 0.93714 0.95350 0.96147 0.96329 0.97519 0.97849 0.99547 1.00552 1.01343 1.02273 1.02861 1.03611 1.07633 1.08049 1.09218 1.09546 1.10353 1.11054 1.15889 1.22381 1.23521 1.24477 1.25598 1.27441 1.28066 1.30240 1.30806 1.31987 1.33686 1.33978 1.34707 1.35515 1.36662 1.37633 1.38974 1.39589 1.40128 1.41259 1.41707 1.43658 1.43958 1.46129 1.48847 1.51156 1.51394 1.53569 1.55124 1.57892 1.60472 1.61618 1.63039 1.63582 1.64968 1.71830 1.72737 1.73701 1.75824 1.76818 1.82607 1.87610 1.95715 1.97049 2.00345 2.01064 2.01654 2.02838 2.04136 2.06206 2.07474 2.20115 2.21153 2.27335 2.27800 2.31331 2.33393 2.34273 2.36924 2.39642 2.42021 2.57151 2.59641 2.60819 2.63063 2.65538 2.68304 2.70202 2.72731 2.73746 2.76962 2.83648 2.86747 3.08159 3.08251 3.09388 3.10135 3.10860 3.13481 3.14529 3.16081 3.17085 3.20919 3.22091 3.25731 3.28609 3.29654 3.30261 3.32507 3.33259 3.45337 3.59490 3.66622 3.68847 3.70536 3.71204 3.77236 3.78717 3.79458 3.79926 3.81359 3.82688 3.83770 3.87680 3.87853 3.89252 3.90044 3.90759 3.91027 3.92426 3.95725 3.95980 4.08199 4.23433 4.25370 4.37756 4.64091 4.64974 4.98086 4.98499 4.99382 5.00048 5.00741 5.07191 5.33820 5.37241 5.38011 5.40051 5.42396 5.54190 5.61456 5.62817 5.64533 5.66092 5.66649 5.77672 6.29614 6.31945 6.35030 6.40144 6.42723 6.46708 6.48418 6.56955 6.68294 14.53588 49.86215 49.86557 49.88584 49.90250 49.92136 49.95146 66.82099 66.83260 66.84364 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 0.925885 -0.381185 -0.429023 -0.412241 -0.896878 0.590820 0.585722 0.323427 0.313635 0.417635 -0.739583 0.425409 -0.766604 0.330497 0.327764 0.467159 -0.658434 0.332982 -0.665099 0.335139 -0.755605 0.328578 -0.00000 1.0432 2.8963 0.5883 3.1341 -39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949 15.1021 -5.6527 -9.4494 4.3935 -2.1711 3.0949 -7.6611 -14.0165 11.1111 17.6294 15.8741 3.6342 11.5247 11.3026 -14.8730 33.7913 -1467.4353 -722.8451 -256.3693 224.8239 -180.0341 -17.9766 4.5312 17.5334 17.0573 -393.4748 -385.7962 -133.2543 -3.3504 6.9614 -13.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5884388 RMSD=1.126e-09 Dipole=-0.3489978,-0.9919964,-0.6438912 Quadrupole=-4.7178739,5.4388008,-0.7209269,6.1195755,-5.1521258,-4.9940588 PG=C01 [X(B1F3H12O6)] 0 0.52298959 0.5045814768 0.3520193546 0 -0.7785419564 0.8791771421 0.6991134865 0 1.3248217612 1.6464760366 0.1654587084 0 1.0761841596 -0.3139843886 1.3580278192 0 0.5344628157 -0.2814212383 -0.9185313206 0 0.0256758187 -1.181105233 -0.8718644559 0 0.2376215188 0.2335483633 -1.7522178943 0 1.508051026 3.7553886014 -2.3598725728 0 -1.0754913625 -0.7070384552 3.7933482112 0 -1.8424257198 -1.9863005734 2.048397028 0 -0.1303845437 1.0441788562 -3.0138657804 0 0.1099174465 1.9656590263 -2.7573460966 0 -0.7208916945 -2.477389391 -0.8113379406 0 -0.1065529366 -3.2001020432 -0.6283065737 0 -1.0883190638 1.0490718972 -3.1392318655 0 -1.3363093689 -2.4430684806 -0.0333553864 0 -0.6828074495 -1.4205535424 3.2743649142 0 -0.0350115768 -0.9812462223 2.6987074273 0 0.6918510931 3.4336381556 -1.955946672 0 0.9765458222 2.9813536878 -1.1448929284 0 -2.4017611073 -2.263187285 1.2873899181 0 -2.7795496452 -3.1140944884 1.5422610436 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 661.6254064748 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) -0.0201843957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398135 0.000000 1.407715 2.301668 0.000000 1.410010 2.301698 2.308126 0.000000 1.494065 2.384899 2.348721 2.340351 0.000000 2.141670 2.712840 3.280097 2.613022 1.034637 0.000000 2.140726 2.731016 2.618368 3.267508 1.023886 1.679639 0.000000 4.346545 4.781056 3.295206 5.528932 4.395586 5.364753 3.792966 0.000000 3.983203 3.489778 4.945919 3.273375 4.997490 4.816795 5.776008 8.028080 0.000000 3.831107 3.341164 5.174358 3.433880 4.166399 3.558942 4.868162 7.976561 2.295551 0.000000 3.470914 3.772738 3.548026 4.734329 2.567034 3.092639 1.544120 3.234631 7.092119 6.143403 0.000000 3.460279 3.730538 3.181298 4.802785 2.934425 3.669368 2.006688 2.305622 7.173570 6.521104 0.986242 0.000000 3.434063 3.681213 4.705884 3.551894 2.531735 1.497124 3.025423 6.798063 4.946010 3.110802 4.195387 4.921166 0.000000 3.883561 4.342134 5.115488 3.697846 3.002304 2.037929 3.629268 7.347388 5.167711 3.413402 4.868817 5.591490 0.966036 0.000000 3.883506 3.854571 4.135350 5.173813 3.055347 3.369812 2.084947 3.830495 7.151556 6.057529 0.966115 1.556194 4.241465 5.032305 0.000000 3.506301 3.447453 4.883188 3.505577 2.992665 2.037315 3.549088 7.205827 4.210165 2.190544 4.743268 5.380388 0.992559 1.561847 4.680065 0.000000 3.701377 3.453961 4.806511 2.826817 4.512178 4.213134 5.371199 7.958321 0.965737 1.779826 6.776572 6.962499 4.220346 4.327783 6.884600 3.523296 0.000000 2.833019 2.830616 3.895051 1.864783 3.728065 3.576676 4.621774 7.099717 1.534935 2.167898 6.061760 6.202723 3.876763 3.999683 6.270023 3.360724 0.971603 0.000000 3.732907 3.966947 2.845165 5.017451 3.860397 4.786949 3.238581 0.965848 7.302266 7.199518 2.739485 1.770833 6.184353 6.812238 3.202394 6.507340 7.266982 6.456418 0.000000 2.929311 3.301490 1.902686 4.139299 3.300360 4.278407 2.909517 1.535514 6.496254 6.543798 2.910498 2.093486 5.726293 6.296853 3.460458 6.000764 6.454462 5.612371 0.971298 0.000000 4.133960 3.585438 5.516486 3.987541 4.173116 3.424285 4.737008 8.050616 3.234257 0.984202 5.882059 6.368011 2.697381 3.132999 5.682532 1.706433 2.759149 3.039193 7.248689 6.695832 0.000000 5.041652 4.545454 6.434631 4.768778 5.006218 4.175373 5.582439 8.988880 3.710138 1.551223 6.713241 7.255311 3.191065 3.444368 6.489113 2.239595 3.203840 3.663182 8.195174 7.647453 0.965260 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:-.3247,-.7321,.2938;.0327,-.71,-1.0577;-1.5054,-1.4775,.4729;.7184,-1.2891,1.0618;-.5675,.6497,.8075;.2613,1.2686,.7842;-1.366,1.1358,.3898;-4.6527,-.6914,-.106;3.2009,-2.1629,-.8846;3.2538,.1291,-.7689;-2.622,1.8251,-.1862;-3.1919,1.061,-.4393;1.4554,2.1705,.7396;1.8936,2.1754,1.6005;-2.4056,2.2751,-1.0132;2.1121,1.7819,.1049;3.2602,-1.5394,-.1495;2.3833,-1.5639,.2681;-3.9149,-.5328,-.7089;-3.1715,-1.0294,-.3292;3.1469,1.0668,-1.0483;4.031,1.4513,-1.0016; 1.2241915 0.5165386 0.4247187 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= 2.45D-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 -783.588438819446 -783.588438819 1 7.810585774393e+02 -3.182828410244e+03 9.565652544356e+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 7.9030 156.88 0.0571 0.000 45 47 0.12760 46 47 0.63302 46 48 0.23853 -783.298009068 2 Singlet-A 7.9724 155.52 0.0659 0.000 45 47 0.61314 45 48 0.28354 46 47 -0.14048 3 Singlet-A 8.0370 154.27 0.0715 0.000 44 47 0.59424 44 48 -0.35291 4 Singlet-A 8.1427 152.26 0.0667 0.000 42 48 0.15223 43 47 0.65128 43 49 0.12492 44 47 -0.10265 5 Singlet-A 8.2894 149.57 0.0583 0.000 42 47 0.64448 42 49 0.12570 43 48 0.22147 6 Singlet-A 8.6289 143.68 0.0087 0.000 46 47 -0.26323 46 48 0.63764 46 51 0.11756 7 Singlet-A 8.6922 142.64 0.0138 0.000 43 47 0.11142 44 47 0.36077 44 48 0.57753 8 Singlet-A 8.7134 142.29 0.0139 0.000 45 47 -0.32157 45 48 0.59665 45 49 -0.14456 9 Singlet-A 8.8165 140.63 0.0058 0.000 41 47 0.21430 42 47 -0.24217 43 48 0.59815 10 Singlet-A 8.9338 138.78 0.0175 0.000 46 49 0.67708 46 51 0.11351 11 Singlet-A 8.9661 138.28 0.0018 0.000 42 48 0.61158 43 47 -0.17967 43 49 0.12367 44 49 -0.10007 45 49 -0.17603 12 Singlet-A 9.0033 137.71 0.0012 0.000 42 48 0.16897 45 48 0.18591 45 49 0.62281 45 50 0.10215 45 51 0.10878 13 Singlet-A 9.0625 136.81 0.0287 0.000 41 47 0.63584 42 49 0.11580 43 48 -0.22550 44 49 0.11120 14 Singlet-A 9.0976 136.28 0.0009 0.000 41 47 -0.11147 42 48 0.20044 43 49 -0.25601 44 49 0.58481 15 Singlet-A 9.1549 135.43 0.0115 0.000 42 48 -0.10470 43 49 0.58981 44 49 0.27681 44 50 -0.10335 16 Singlet-A 9.1939 134.85 0.0040 0.000 43 49 -0.10491 46 50 0.66650 46 51 -0.10576 17 Singlet-A 9.2652 133.82 0.0044 0.000 41 47 -0.12655 42 47 -0.11618 42 49 0.52061 43 50 0.27066 44 50 -0.12204 45 50 -0.24425 18 Singlet-A 9.2817 133.58 0.0025 0.000 40 47 0.14911 42 49 0.21083 43 50 0.10446 45 49 -0.10690 45 50 0.61972 19 Singlet-A 9.3391 132.76 0.0005 0.000 40 47 0.66608 45 50 -0.15557 20 Singlet-A 9.3422 132.71 0.0011 0.000 42 49 0.20435 44 49 0.12893 44 50 0.64781 PT5462.700S Fri Sep 30 03:44:39 2022 -24.65751 -24.65687 -24.64862 -19.16591 -19.13756 -19.13650 -19.13490 -19.13283 -19.12687 -6.87380 -1.21236 -1.17064 -1.16458 -1.06621 -1.03084 -1.02732 -1.02088 -1.01537 -1.00683 -0.59846 -0.58563 -0.54969 -0.54475 -0.54203 -0.53946 -0.53404 -0.53286 -0.50956 -0.50508 -0.44359 -0.43254 -0.43218 -0.42201 -0.41603 -0.40894 -0.40448 -0.40346 -0.38991 -0.38730 -0.37954 -0.36864 -0.34130 -0.33541 -0.33165 -0.33010 -0.32616 -0.00450 0.01349 0.02636 0.03463 0.06317 0.07229 0.08641 0.10119 0.10755 0.12292 0.12958 0.13403 0.14102 0.14592 0.15110 0.15798 0.16305 0.16736 0.17642 0.18181 0.18396 0.18952 0.19290 0.19557 0.20828 0.22085 0.23025 0.24066 0.24576 0.24917 0.25240 0.26117 0.26217 0.26837 0.27225 0.27703 0.28981 0.29368 0.29924 0.30516 0.31359 0.32777 0.33133 0.34284 0.34787 0.35836 0.37124 0.38824 0.39275 0.40765 0.42293 0.43330 0.46933 0.47741 0.49792 0.50832 0.51144 0.51835 0.52311 0.52541 0.53008 0.54868 0.56774 0.57225 0.58718 0.59155 0.62336 0.65193 0.65685 0.67092 0.69439 0.75856 0.92164 0.93714 0.95350 0.96147 0.96329 0.97519 0.97849 0.99547 1.00552 1.01343 1.02273 1.02861 1.03611 1.07633 1.08049 1.09218 1.09546 1.10353 1.11054 1.15889 1.22381 1.23521 1.24477 1.25598 1.27441 1.28066 1.30240 1.30806 1.31987 1.33686 1.33978 1.34707 1.35515 1.36662 1.37633 1.38974 1.39589 1.40128 1.41259 1.41707 1.43658 1.43958 1.46129 1.48847 1.51156 1.51394 1.53569 1.55124 1.57892 1.60472 1.61618 1.63039 1.63582 1.64968 1.71830 1.72737 1.73701 1.75824 1.76818 1.82607 1.87610 1.95715 1.97049 2.00345 2.01064 2.01654 2.02838 2.04136 2.06206 2.07474 2.20115 2.21153 2.27335 2.27800 2.31331 2.33393 2.34273 2.36924 2.39642 2.42021 2.57151 2.59641 2.60819 2.63063 2.65538 2.68304 2.70202 2.72731 2.73746 2.76962 2.83648 2.86747 3.08159 3.08251 3.09388 3.10135 3.10860 3.13481 3.14529 3.16081 3.17085 3.20919 3.22091 3.25731 3.28609 3.29654 3.30261 3.32507 3.33259 3.45337 3.59490 3.66622 3.68847 3.70536 3.71204 3.77236 3.78717 3.79458 3.79926 3.81359 3.82688 3.83770 3.87680 3.87853 3.89252 3.90044 3.90759 3.91027 3.92426 3.95725 3.95980 4.08199 4.23433 4.25370 4.37756 4.64091 4.64974 4.98086 4.98499 4.99382 5.00048 5.00741 5.07191 5.33820 5.37241 5.38011 5.40051 5.42396 5.54190 5.61456 5.62817 5.64533 5.66092 5.66649 5.77672 6.29614 6.31945 6.35030 6.40144 6.42723 6.46708 6.48418 6.56955 6.68294 14.53588 49.86215 49.86557 49.88584 49.90250 49.92136 49.95146 66.82099 66.83260 66.84364 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 0.925885 -0.381185 -0.429023 -0.412241 -0.896878 0.590820 0.585722 0.323427 0.313635 0.417635 -0.739583 0.425409 -0.766604 0.330497 0.327764 0.467159 -0.658434 0.332982 -0.665099 0.335139 -0.755605 0.328578 -0.00000 1.0432 2.8963 0.5883 3.1341 -39.4191 -60.1739 -63.9706 4.3935 -2.1711 3.0949 15.1021 -5.6527 -9.4494 4.3935 -2.1711 3.0949 -7.6611 -14.0165 11.1111 17.6294 15.8741 3.6342 11.5247 11.3026 -14.8730 33.7913 -1467.4353 -722.8451 -256.3693 224.8239 -180.0341 -17.9766 4.5312 17.5334 17.0573 -393.4748 -385.7962 -133.2543 -3.3504 6.9614 -13.4244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5884388 RMSD=1.126e-09 PG=C01 [X(B1F3H12O6)] 0 0.52298959 0.5045814768 0.3520193546 0 -0.7785419564 0.8791771421 0.6991134865 0 1.3248217612 1.6464760366 0.1654587084 0 1.0761841596 -0.3139843886 1.3580278192 0 0.5344628157 -0.2814212383 -0.9185313206 0 0.0256758187 -1.181105233 -0.8718644559 0 0.2376215188 0.2335483633 -1.7522178943 0 1.508051026 3.7553886014 -2.3598725728 0 -1.0754913625 -0.7070384552 3.7933482112 0 -1.8424257198 -1.9863005734 2.048397028 0 -0.1303845437 1.0441788562 -3.0138657804 0 0.1099174465 1.9656590263 -2.7573460966 0 -0.7208916945 -2.477389391 -0.8113379406 0 -0.1065529366 -3.2001020432 -0.6283065737 0 -1.0883190638 1.0490718972 -3.1392318655 0 -1.3363093689 -2.4430684806 -0.0333553864 0 -0.6828074495 -1.4205535424 3.2743649142 0 -0.0350115768 -0.9812462223 2.6987074273 0 0.6918510931 3.4336381556 -1.955946672 0 0.9765458222 2.9813536878 -1.1448929284 0 -2.4017611073 -2.263187285 1.2873899181 0 -2.7795496452 -3.1140944884 1.5422610436 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.523,.5046,.352;-.7785,.8792,.6991;1.3248,1.6465,.1655;1.0762,-.314,1.358;.5345,-.2814,-.9185;.0257,-1.1811,-.8719;.2376,.2335,-1.7522;1.5081,3.7554,-2.3599;-1.0755,-.707,3.7933;-1.8424,-1.9863,2.0484;-.1304,1.0442,-3.0139;.1099,1.9657,-2.7573;-.7209,-2.4774,-.8113;-.1066,-3.2001,-.6283;-1.0883,1.0491,-3.1392;-1.3363,-2.4431,-.0334;-.6828,-1.4206,3.2744;-.035,-.9812,2.6987;.6919,3.4336,-1.9559;.9765,2.9814,-1.1449;-2.4018,-2.2632,1.2874;-2.7795,-3.1141,1.5423; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 661.6254064748 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) -0.0201843957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.398135 0.000000 1.407715 2.301668 0.000000 1.410010 2.301698 2.308126 0.000000 1.494065 2.384899 2.348721 2.340351 0.000000 2.141670 2.712840 3.280097 2.613022 1.034637 0.000000 2.140726 2.731016 2.618368 3.267508 1.023886 1.679639 0.000000 4.346545 4.781056 3.295206 5.528932 4.395586 5.364753 3.792966 0.000000 3.983203 3.489778 4.945919 3.273375 4.997490 4.816795 5.776008 8.028080 0.000000 3.831107 3.341164 5.174358 3.433880 4.166399 3.558942 4.868162 7.976561 2.295551 0.000000 3.470914 3.772738 3.548026 4.734329 2.567034 3.092639 1.544120 3.234631 7.092119 6.143403 0.000000 3.460279 3.730538 3.181298 4.802785 2.934425 3.669368 2.006688 2.305622 7.173570 6.521104 0.986242 0.000000 3.434063 3.681213 4.705884 3.551894 2.531735 1.497124 3.025423 6.798063 4.946010 3.110802 4.195387 4.921166 0.000000 3.883561 4.342134 5.115488 3.697846 3.002304 2.037929 3.629268 7.347388 5.167711 3.413402 4.868817 5.591490 0.966036 0.000000 3.883506 3.854571 4.135350 5.173813 3.055347 3.369812 2.084947 3.830495 7.151556 6.057529 0.966115 1.556194 4.241465 5.032305 0.000000 3.506301 3.447453 4.883188 3.505577 2.992665 2.037315 3.549088 7.205827 4.210165 2.190544 4.743268 5.380388 0.992559 1.561847 4.680065 0.000000 3.701377 3.453961 4.806511 2.826817 4.512178 4.213134 5.371199 7.958321 0.965737 1.779826 6.776572 6.962499 4.220346 4.327783 6.884600 3.523296 0.000000 2.833019 2.830616 3.895051 1.864783 3.728065 3.576676 4.621774 7.099717 1.534935 2.167898 6.061760 6.202723 3.876763 3.999683 6.270023 3.360724 0.971603 0.000000 3.732907 3.966947 2.845165 5.017451 3.860397 4.786949 3.238581 0.965848 7.302266 7.199518 2.739485 1.770833 6.184353 6.812238 3.202394 6.507340 7.266982 6.456418 0.000000 2.929311 3.301490 1.902686 4.139299 3.300360 4.278407 2.909517 1.535514 6.496254 6.543798 2.910498 2.093486 5.726293 6.296853 3.460458 6.000764 6.454462 5.612371 0.971298 0.000000 4.133960 3.585438 5.516486 3.987541 4.173116 3.424285 4.737008 8.050616 3.234257 0.984202 5.882059 6.368011 2.697381 3.132999 5.682532 1.706433 2.759149 3.039193 7.248689 6.695832 0.000000 5.041652 4.545454 6.434631 4.768778 5.006218 4.175373 5.582439 8.988880 3.710138 1.551223 6.713241 7.255311 3.191065 3.444368 6.489113 2.239595 3.203840 3.663182 8.195174 7.647453 0.965260 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:-.3247,-.7321,.2938;.0327,-.71,-1.0577;-1.5054,-1.4775,.4729;.7184,-1.2891,1.0618;-.5675,.6497,.8075;.2613,1.2686,.7842;-1.366,1.1358,.3898;-4.6527,-.6914,-.106;3.2009,-2.1629,-.8846;3.2538,.1291,-.7689;-2.622,1.8251,-.1862;-3.1919,1.061,-.4393;1.4554,2.1705,.7396;1.8936,2.1754,1.6005;-2.4056,2.2751,-1.0132;2.1121,1.7819,.1049;3.2602,-1.5394,-.1495;2.3833,-1.5639,.2681;-3.9149,-.5328,-.7089;-3.1715,-1.0294,-.3292;3.1469,1.0668,-1.0483;4.031,1.4513,-1.0016; 1.2241915 0.5165386 0.4247187 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= 5.42D-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 -783.593046627733 -783.610022030200 -0.016975402467 -783.627278754080 -0.017256723880 -783.627415664104 -0.000136910024 -783.627425439299 -0.000009775195 -783.627426257151 -0.000000817851 -783.627426289278 -0.000000032127 -783.627426298626 -0.000000009349 -783.627426298687 -0.000000000060 -783.627426298702 -0.000000000015 -783.627426299 10 7.809502791557e+02 -3.183039060887e+03 9.568452158828e+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. PT2614.700S Fri Sep 30 03:50:16 2022 -24.65544 -24.65491 -24.64643 -19.16383 -19.13718 -19.13613 -19.13462 -19.13250 -19.12658 -6.86320 -1.20837 -1.16744 -1.16123 -1.06395 -1.02969 -1.02609 -1.01963 -1.01406 -1.00567 -0.59496 -0.58338 -0.54788 -0.54345 -0.54049 -0.53779 -0.53190 -0.53115 -0.50667 -0.50226 -0.44284 -0.43140 -0.43094 -0.42162 -0.41544 -0.40839 -0.40395 -0.40271 -0.38956 -0.38718 -0.37879 -0.36811 -0.34125 -0.33536 -0.33186 -0.33030 -0.32635 -0.00497 0.01284 0.02546 0.03397 0.06097 0.07029 0.08412 0.09717 0.10494 0.12067 0.12755 0.13151 0.13923 0.14358 0.14931 0.15587 0.16019 0.16460 0.17450 0.17951 0.18152 0.18551 0.18914 0.19198 0.20222 0.21511 0.22218 0.23224 0.23477 0.24364 0.24576 0.25659 0.25685 0.25958 0.26528 0.26793 0.27855 0.28866 0.29145 0.29682 0.29772 0.30745 0.31818 0.33034 0.34185 0.34836 0.36820 0.37689 0.37899 0.38472 0.39976 0.40899 0.42159 0.42948 0.45328 0.45921 0.47801 0.48562 0.48707 0.49246 0.50442 0.51124 0.52475 0.53148 0.53991 0.54751 0.55346 0.56358 0.58848 0.59727 0.60016 0.61560 0.62971 0.64482 0.64611 0.66461 0.67444 0.68236 0.68896 0.70029 0.70954 0.72584 0.73999 0.75163 0.76089 0.77149 0.79374 0.79452 0.80456 0.81622 0.82035 0.82467 0.84594 0.85911 0.86186 0.87149 0.89744 0.91346 0.93790 0.93986 0.94801 0.95607 0.96131 0.97524 0.98408 0.99856 1.01192 1.01637 1.01956 1.02684 1.03415 1.03778 1.05921 1.08068 1.08403 1.08616 1.09914 1.10469 1.11097 1.11923 1.13338 1.14186 1.14902 1.15622 1.16254 1.18352 1.19030 1.19908 1.21368 1.21711 1.23118 1.23739 1.24755 1.25823 1.26606 1.28149 1.29431 1.30206 1.30611 1.31848 1.33219 1.33656 1.34405 1.36724 1.37237 1.38727 1.38887 1.39782 1.41108 1.43380 1.43488 1.45220 1.46383 1.47767 1.49297 1.50982 1.52473 1.53346 1.53872 1.55822 1.56127 1.58367 1.59122 1.59520 1.60823 1.61534 1.62590 1.64442 1.65632 1.66557 1.68858 1.69553 1.71248 1.73317 1.74763 1.77271 1.78349 1.79916 1.80493 1.83811 1.87257 1.88714 1.89599 1.93521 2.00013 2.01987 2.04124 2.08544 2.12872 2.17043 2.18675 2.22332 2.25161 2.25967 2.27276 2.31596 2.32153 2.34233 2.42007 2.52278 2.57939 2.61847 2.63552 2.66936 2.71132 2.73888 2.76026 2.76598 2.78115 2.78353 2.78848 2.80706 2.81839 2.82992 2.85324 2.88296 2.96072 3.06058 3.10242 3.13169 3.14683 3.16093 3.17416 3.19421 3.20677 3.22791 3.25445 3.27987 3.28397 3.30458 3.32821 3.34031 3.36173 3.37208 3.37587 3.40407 3.42760 3.43265 3.45219 3.45624 3.46584 3.48024 3.50020 3.51309 3.52786 3.54735 3.59645 3.61652 3.66002 3.69962 3.72273 3.73752 3.77610 3.78725 3.79109 3.83042 4.01123 4.01944 4.02252 4.03088 4.03368 4.07920 4.10108 4.13595 4.17589 4.19351 4.21222 4.24317 4.27410 4.27819 4.28869 4.31331 4.32304 4.32993 4.41468 4.62163 4.62312 4.62724 4.63050 4.64730 4.65100 4.66310 4.67829 4.68683 4.70883 4.72547 4.74321 4.74570 4.76335 4.79484 4.80443 4.82997 4.84634 4.84746 4.85671 4.88428 4.89346 4.94229 4.95908 4.96727 4.99132 5.01579 5.02784 5.03277 5.04244 5.07562 5.08906 5.10497 5.12043 5.14008 5.15293 5.17486 5.17901 5.18194 5.18809 5.21735 5.24080 5.25984 5.27856 5.29939 5.30536 5.31563 5.32109 5.34828 5.36580 5.37758 5.40221 5.41718 5.43120 5.43794 5.44891 5.46080 5.48371 5.52466 5.55516 5.56921 5.58026 5.59172 5.59755 5.60642 5.63562 5.65910 5.69216 5.70422 5.71303 5.72422 5.74889 5.75650 5.79960 5.80177 5.81286 5.86843 5.90848 5.93927 6.08510 6.39487 6.45756 6.47158 6.51452 6.53850 6.56468 6.64158 6.64395 6.64450 6.65298 6.69560 6.71214 6.72919 6.74250 6.75568 6.79293 6.85870 6.90473 6.91913 6.93504 6.94099 6.95432 6.97101 6.99164 6.99407 7.01435 7.02335 7.03472 7.06427 7.08179 7.10275 7.14510 7.16906 7.22593 7.34987 7.36742 7.39021 7.43130 7.46327 7.64672 8.04428 8.05247 14.35527 14.37269 14.37856 14.38207 14.39418 14.40706 14.40876 14.41744 14.42064 14.42327 14.43456 14.44495 14.44883 14.45210 14.45767 14.46214 14.48037 14.57655 14.66543 14.66772 14.66986 14.67601 14.68185 14.77998 14.94006 15.03686 15.04446 15.06281 15.07622 15.07947 15.99735 19.32530 19.34316 19.35474 19.36296 19.37493 19.38621 19.39750 19.43725 19.45081 19.46650 19.48415 19.55833 19.57243 19.61190 19.62885 49.99852 50.00219 50.01413 50.02331 50.03141 50.11219 66.98042 67.06173 67.07046 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 1.277039 -0.473708 -0.470515 -0.444077 -1.198608 0.700434 0.672555 0.293873 0.288016 0.496704 -0.785755 0.484441 -0.826679 0.298650 0.293503 0.533826 -0.696914 0.373975 -0.722035 0.408866 -0.807897 0.304307 -0.00000 0.9805 3.0442 0.5716 3.2489 -39.0912 -59.6608 -63.3517 4.0868 -2.0218 3.0002 14.9434 -5.6262 -9.3172 4.0868 -2.0218 3.0002 -7.8102 -12.1254 10.7632 17.3110 15.7779 2.8874 10.9878 11.2226 -14.4398 32.5386 -1456.1521 -718.2120 -254.3067 215.1838 -171.9705 -18.3251 4.7983 18.1217 16.6227 -392.6637 -381.8513 -132.4565 -3.0955 5.6026 -12.6484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF72water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6274263 RMSD=2.914e-09 Dipole=-0.3686674,-1.0014633,-0.703579 Quadrupole=-4.7190905,5.2785208,-0.5594303,5.926032,-5.0243895,-5.0338532 PG=C01 [X(B1F3H12O6)] 0 0.52298959 0.5045814768 0.3520193546 0 -0.7785419564 0.8791771421 0.6991134865 0 1.3248217612 1.6464760366 0.1654587084 0 1.0761841596 -0.3139843886 1.3580278192 0 0.5344628157 -0.2814212383 -0.9185313206 0 0.0256758187 -1.181105233 -0.8718644559 0 0.2376215188 0.2335483633 -1.7522178943 0 1.508051026 3.7553886014 -2.3598725728 0 -1.0754913625 -0.7070384552 3.7933482112 0 -1.8424257198 -1.9863005734 2.048397028 0 -0.1303845437 1.0441788562 -3.0138657804 0 0.1099174465 1.9656590263 -2.7573460966 0 -0.7208916945 -2.477389391 -0.8113379406 0 -0.1065529366 -3.2001020432 -0.6283065737 0 -1.0883190638 1.0490718972 -3.1392318655 0 -1.3363093689 -2.4430684806 -0.0333553864 0 -0.6828074495 -1.4205535424 3.2743649142 0 -0.0350115768 -0.9812462223 2.6987074273 0 0.6918510931 3.4336381556 -1.955946672 0 0.9765458222 2.9813536878 -1.1448929284 0 -2.4017611073 -2.263187285 1.2873899181 0 -2.7795496452 -3.1140944884 1.5422610436