Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF82 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3016,.3234,.7141;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.5799;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0728;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5957,-2.541;-.8821,3.4044,-2.5042;2.6307,-2.3165,1.7857;2.3257,-2.5027,2.6756; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212297/Gau-29174.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212297/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF82/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF82 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3906 1.3878 1.3942 1.5098 1.017 1.0499 1.5386 1.4369 0.9622 0.9611 0.9672 0.9789 0.9782 1.8367 0.9595 0.9857 1.831 1.7295 0.9619 0.9587 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.6615 110.8179 107.9142 110.5341 110.1156 106.6853 115.6655 115.865 112.8575 104.3415 103.156 104.9308 160.844 111.7727 104.4389 106.1499 157.8419 105.2009 103.105 99.672 99.824 105.7212 118.7011 98.7606 104.8828 115.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 173.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3584 165.0293 177.6634 183.818 180.2295 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 61.7412 -162.8687 -59.1435 76.2466 -179.1271 -43.7369 -29.3168 79.0571 107.698 -143.9281 75.6731 -37.3874 -60.6735 -173.7341 30.5575 -77.5806 -36.3056 72.6959 -76.5862 29.9519 -106.5381 -3.0404 105.486 -117.9883 -9.4619 9.2929 -104.8062 114.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 674.0684980609 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= 2.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 49 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00091 0.00115 0.00267 0.00421 0.00469 0.00563 0.01098 0.01337 0.01689 0.02008 0.02407 0.02637 0.02814 0.03058 0.03539 0.03809 0.04319 0.04746 0.05215 0.05453 0.05905 0.06707 0.06814 0.07672 0.08465 0.09144 0.10949 0.11918 0.12201 0.12724 0.13149 0.13495 0.14677 0.15300 0.16050 0.16729 0.19848 0.23379 0.25160 0.25495 0.28272 0.38053 0.39270 0.41922 0.42796 0.44364 0.47304 0.50143 0.51127 0.53141 0.54370 0.54660 0.55307 0.55536 0.55678 0.55808 0.56080 0.74362 1.18178 -2.54813790e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63838 2.62747 2.67703 2.85364 1.90675 1.97258 2.99824 2.77734 1.83098 1.81951 1.83724 1.85257 1.84761 3.47731 1.81798 1.86088 3.50989 3.31526 1.83030 1.81629 1.81649 1.94380 1.94107 1.88629 1.91842 1.92042 1.85132 2.00010 2.00447 1.97595 1.82882 1.79580 1.82492 2.74020 2.04046 1.84415 1.86216 2.61126 2.06482 1.82520 1.72161 1.75917 1.86467 2.35288 1.79168 1.86082 2.24783 3.00608 3.02372 2.82738 3.13999 3.19351 3.23547 1.13625 -2.81505 -0.98964 1.34225 -3.06384 -0.73195 -0.48477 1.39934 1.86895 -2.53012 1.40569 -0.63676 -0.95166 -2.99412 0.58830 -1.29449 -0.54571 1.36128 -1.84441 0.10644 -1.95085 0.11823 2.20484 -2.00311 0.08349 -0.18168 -2.40227 2.22059 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00005 0.00002 -0.00021 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00017 0.00009 0.00000 -0.00001 -0.00000 -0.00002 -0.00005 0.00001 0.00003 -0.00000 0.00004 -0.00008 0.00004 0.00005 -0.00005 -0.00001 0.00004 -0.00005 -0.00013 -0.00007 -0.00003 0.00004 -0.00008 -0.00004 -0.00004 0.00007 0.00004 0.00038 -0.00001 -0.00000 -0.00028 -0.00004 0.00003 0.00012 0.00003 0.00002 0.00016 0.00015 0.00017 0.00017 0.00019 0.00012 0.00014 -0.00014 -0.00011 -0.00021 -0.00017 -0.00026 -0.00010 -0.00030 -0.00014 0.00008 0.00009 -0.00002 -0.00006 0.00045 0.00034 0.00011 0.00013 -0.00000 0.00029 0.00015 0.00013 -0.00041 0.00054 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00004 0.00008 0.00010 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00001 -0.00002 -0.00019 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00009 0.00007 -0.00008 -0.00001 -0.00014 0.00006 -0.00004 0.00002 0.00026 0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00028 0.00011 -0.00002 0.00007 0.00007 -0.00005 -0.00010 0.00009 -0.00002 0.00004 0.00005 -0.00005 0.00004 -0.00006 0.00005 -0.00005 -0.00015 -0.00017 -0.00016 -0.00018 0.00007 0.00000 0.00009 0.00003 -0.00001 0.00005 0.00015 0.00019 0.00021 0.00019 0.00002 -0.00007 0.00006 -0.00012 0.00001 -0.00013 0.00026 -0.00039 0.00004 -0.00000 -0.00001 -0.00006 0.00004 -0.00002 -0.00013 0.00006 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00007 0.00000 -0.00001 -0.00037 0.00019 -0.00000 -0.00001 -0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00008 0.00004 -0.00019 -0.00006 -0.00010 -0.00001 0.00030 -0.00007 -0.00005 -0.00008 0.00004 0.00000 0.00010 0.00010 -0.00002 -0.00021 0.00003 -0.00002 0.00002 0.00012 0.00000 0.00020 0.00019 0.00011 0.00021 0.00013 0.00017 0.00009 -0.00030 -0.00028 -0.00037 -0.00035 -0.00020 -0.00010 -0.00021 -0.00011 0.00007 0.00014 0.00013 0.00014 0.00066 0.00053 0.00014 0.00006 0.00006 0.00017 0.00017 -0.00000 -0.00015 0.00015 2.63842 2.62747 2.67702 2.85358 1.90679 1.97256 2.99811 2.77740 1.83098 1.81951 1.83723 1.85256 1.84762 3.47738 1.81799 1.86087 3.50952 3.31545 1.83030 1.81629 1.81649 1.94377 1.94104 1.88630 1.91845 1.92042 1.85134 2.00008 2.00448 1.97591 1.82883 1.79572 1.82495 2.74002 2.04040 1.84404 1.86215 2.61156 2.06475 1.82515 1.72153 1.75921 1.86467 2.35298 1.79178 1.86080 2.24762 3.00611 3.02370 2.82740 3.14011 3.19351 3.23568 1.13644 -2.81494 -0.98943 1.34238 -3.06367 -0.73186 -0.48507 1.39906 1.86858 -2.53047 1.40550 -0.63686 -0.95187 -2.99423 0.58837 -1.29435 -0.54558 1.36142 -1.84375 0.10696 -1.95071 0.11829 2.20489 -2.00294 0.08366 -0.18168 -2.40242 2.22074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.000993 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.164813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3962 1.3904 1.4166 1.5101 1.009 1.0438 1.5866 1.4697 0.9689 0.9628 0.9722 0.9803 0.9777 1.8401 0.962 0.9847 1.8574 1.7544 0.9686 0.9611 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 111.3713 111.2153 108.0764 109.9176 110.0321 106.0729 114.5974 114.8475 113.2138 104.7834 102.892 104.5601 157.0021 116.9099 105.6618 106.6939 149.614 118.3053 104.5761 98.6409 100.7931 106.8378 134.8101 102.6556 106.617 128.7912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 10 8 1 10 8 -1 -1 -1 -2 -2 172.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2466 161.9971 179.9083 182.9744 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 65.1021 -161.2907 -56.7022 76.905 -175.5449 -41.9377 -27.7753 80.1764 107.083 -144.9653 80.5404 -36.4839 -54.5261 -171.5504 33.7072 -74.1686 -31.2668 77.9958 -105.6768 6.0985 -111.7753 6.7743 126.3278 -114.7699 4.7836 -10.4092 -137.6397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0216045303 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:.3016,.3234,.7142;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.58;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0729;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5958,-2.541;-.882,3.4044,-2.5042;2.6307,-2.3166,1.7857;2.3257,-2.5027,2.6756; 0.000000 1.390589 0.000000 1.387773 2.285062 0.000000 1.394190 2.292501 2.286267 0.000000 1.509759 2.346202 2.376223 2.330629 0.000000 2.154951 2.664092 2.684398 3.255319 1.017034 0.000000 2.182832 3.281933 2.825536 2.541790 1.049926 1.722285 0.000000 3.303161 4.037226 4.370457 2.296480 3.223625 4.203359 2.922072 0.000000 3.307603 4.614800 2.583100 3.257472 3.659758 4.153066 3.257820 4.528562 0.000000 2.948621 1.918565 3.362838 4.142837 3.284171 2.949262 4.326067 5.712700 5.866839 0.000000 3.362011 4.590578 3.789965 3.261175 2.482555 3.076158 1.436874 2.959923 3.147264 5.755035 0.000000 3.356802 4.706783 3.493916 3.137842 2.863620 3.496536 1.928621 3.214395 2.285317 5.989156 0.978868 0.000000 3.414283 3.551465 3.588378 4.679280 2.551604 1.538625 3.161309 5.723035 5.188055 2.918532 4.362938 4.770491 0.000000 3.766325 4.065624 3.584497 5.048177 3.042139 2.093583 3.500108 6.247298 4.962483 3.451350 4.552442 4.818631 0.959461 0.000000 3.595755 4.734677 4.262924 3.165447 2.841788 3.600050 1.913473 2.208966 3.690377 6.073013 0.978232 1.551952 4.995395 5.313767 0.000000 3.429026 3.194237 3.617222 4.769601 2.920326 2.023699 3.742414 6.023620 5.612036 2.106223 5.066379 5.422888 0.985719 1.555100 5.621204 0.000000 3.525708 4.878591 3.145676 3.125790 3.782593 4.438790 3.206173 3.958992 0.961083 6.315928 2.779946 1.836660 5.645187 5.535582 3.131776 6.114781 0.000000 3.069903 4.343754 2.885254 2.392471 3.606237 4.395644 3.188818 3.385946 1.506055 5.959570 3.003016 2.211845 5.714923 5.729284 3.134953 6.065941 0.961922 0.000000 4.026004 4.874453 4.996454 3.099865 3.690083 4.616920 3.143765 0.962246 4.753597 6.466904 2.761698 3.089563 6.112742 6.601745 1.830956 6.537070 4.069109 3.663471 0.000000 4.609932 5.493511 5.463067 3.494415 4.475240 5.435381 3.900926 1.531311 4.917623 7.196995 3.350345 3.456185 6.952085 7.387076 2.440785 7.365159 4.119321 3.670143 0.958689 0.000000 3.679969 2.828905 3.893013 4.966267 3.797248 3.220913 4.798692 6.504185 6.329710 0.967177 6.216765 6.475418 2.693830 3.128672 6.634696 1.729511 6.858491 6.608120 7.200391 7.966910 0.000000 3.991361 3.187044 3.902027 5.284136 4.339493 3.794666 5.310106 7.051994 6.359089 1.526951 6.692704 6.828295 3.234188 3.420261 7.166879 2.316118 6.984167 6.748386 7.775956 8.486088 0.959006 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:-.3133,-.7866,-.0271;-1.3701,-1.3461,-.7369;-.5197,-.9131,1.3394;.8966,-1.3735,-.3953;-.2204,.672,-.4054;-1.0353,1.2379,-.1817;.6847,1.1494,-.1703;2.4039,-.4811,-1.8804;1.6586,-.2951,2.5825;-3.1818,-.7155,-.7058;1.9968,1.6508,.1321;2.2867,1.122,.9032;-2.3562,1.9415,.1753;-2.4235,2.1158,1.1164;2.5376,1.3245,-.6149;-3.053,1.2754,-.0307;2.4734,-.2817,2.0729;2.3611,-1.0166,1.4626;3.1073,.1743,-1.9206;3.9226,-.311,-1.783;-3.9224,-.1731,-.4012;-4.2845,-.6491,.3484; 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0.000000 1.396173 0.000000 1.390398 2.301590 0.000000 1.416623 2.321116 2.298267 0.000000 1.510080 2.353297 2.377389 2.339164 0.000000 2.137025 2.676402 2.650040 3.252362 1.009008 0.000000 2.166722 3.273213 2.814865 2.512330 1.043845 1.714064 0.000000 3.032500 3.758525 4.096390 1.961594 3.071882 4.066734 2.815676 0.000000 3.639305 4.946425 2.943962 3.418545 4.040497 4.539156 3.593435 4.439258 0.000000 2.864497 1.839904 3.249318 4.089687 3.271297 2.975475 4.304774 5.444757 6.155522 0.000000 3.364697 4.598685 3.801098 3.209881 2.508503 3.105337 1.469703 2.920901 3.357816 5.759133 0.000000 3.359704 4.712814 3.515104 3.065276 2.896034 3.528385 1.963765 3.092440 2.448122 5.972687 0.980336 0.000000 3.428068 3.577789 3.576852 4.717497 2.589945 1.586598 3.213377 5.637208 5.640229 2.968931 4.461206 4.875504 0.000000 3.888869 4.192143 3.698980 5.184650 3.160398 2.196460 3.625175 6.223649 5.524464 3.553419 4.716716 5.012513 0.962036 0.000000 3.596733 4.727013 4.278206 3.119838 2.858008 3.619060 1.938338 2.250013 3.863645 6.059458 0.977713 1.548838 5.077367 5.461485 0.000000 3.447536 3.231867 3.601732 4.818180 2.965527 2.080998 3.791660 5.912675 6.051736 2.184120 5.156678 5.514859 0.984737 1.561887 5.697766 0.000000 3.430697 4.773942 3.113404 2.911982 3.747255 4.414081 3.183425 3.611105 0.962843 6.170984 2.769148 1.840114 5.707030 5.736331 3.093138 6.145661 0.000000 2.719261 3.984091 2.555286 2.046498 3.334768 4.095671 2.986026 3.052919 1.527924 5.502766 2.945349 2.204461 5.460377 5.605728 3.128938 5.771203 0.968554 0.000000 3.785358 4.572538 4.809490 2.839298 3.493994 4.434872 3.014921 0.968913 4.812641 6.158309 2.745671 3.066044 5.985988 6.563077 1.857354 6.378977 3.923559 3.576058 0.000000 4.564213 5.289154 5.555533 3.446658 4.424029 5.380351 3.953445 1.549867 5.325649 6.947192 3.552424 3.752168 6.936733 7.514185 2.624842 7.301928 4.389991 4.054355 0.961140 0.000000 3.625493 2.765936 3.859457 4.933420 3.764917 3.221457 4.771232 6.229728 6.719981 0.972226 6.229106 6.495273 2.705301 3.215358 6.614110 1.754361 6.803802 6.218863 6.875918 7.708267 0.000000 4.221208 3.320752 4.229466 5.512930 4.564735 4.038324 5.557660 6.964045 7.118482 1.550396 6.996491 7.174305 3.435461 3.755193 7.413226 2.472801 7.296800 6.699500 7.665752 8.474151 0.961245 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:-.2776,-.7307,.128;-1.3114,-1.4394,-.487;-.4815,-.6252,1.4993;.9793,-1.3319,-.1282;-.2178,.6443,-.4934;-1.031,1.2173,-.3244;.6817,1.1532,-.3467;2.2469,-.8559,-1.5475;2.0698,.0784,2.7887;-3.0805,-.9374,-.4258;2.0316,1.7005,-.1511;2.351,1.2879,.6789;-2.4227,1.9359,-.0712;-2.5443,2.3606,.7834;2.5483,1.2643,-.8572;-3.1033,1.227,-.1342;2.5394,-.0249,1.9545;2.0712,-.7395,1.4981;2.8404,-.2064,-1.9533;3.6185,-.6869,-2.249;-3.8484,-.3442,-.3663;-4.498,-.7899,.1845; 1.2205844 0.5218489 0.5099918 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= 2.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 5.32434381e-02 -2.26360723e-01 8.26722919e-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 0.001960126 -0.000138571 -0.002190281 0.007673198 -0.003185938 0.002414455 -0.006558962 -0.004132657 0.002858347 -0.004335364 0.008143976 -0.005309978 0.000238726 -0.002070266 -0.002626821 -0.000953673 0.003448657 0.000223742 0.002147614 -0.000254996 0.002539147 0.002442335 -0.000167943 0.005578392 0.000037851 -0.002871629 0.003701426 -0.000849168 0.005600832 0.000169481 -0.000401052 -0.001044032 -0.001686205 -0.001991737 0.000920945 0.000147937 0.001100383 0.000139666 -0.002111193 -0.002127328 -0.002790748 0.000776040 -0.000487871 0.000944610 -0.001219847 0.000903272 -0.001341357 0.001334957 -0.001190366 -0.000838241 -0.003957103 0.003854363 0.002985485 0.001920386 -0.000850226 -0.003779818 -0.002997165 -0.001348852 0.003834652 -0.000461800 0.000902976 -0.002473898 -0.003045199 -0.000166247 -0.000928727 0.003941282 0.008143976 0.002872674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.545810226282 -783.545811136166 -0.000000909884 -783.545811132908 0.000000003259 -783.545811149954 -0.000000017046 -783.545811150237 -0.000000000284 -783.545811150246 -0.000000000009 -783.545811150 6 7.811786932351e+02 -3.216008744338e+03 9.729795974366e+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) PT33321.199S Fri Sep 30 03:02:10 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 0.908250 -0.381569 -0.368032 -0.407562 -0.954183 0.566091 0.551722 0.298080 0.263742 0.302641 -0.731479 0.394196 -0.678793 0.271897 0.395136 0.418785 -0.512699 0.260540 -0.559053 0.268597 -0.575588 0.269281 -0.00000 -24.66535 -24.65772 -24.64823 -19.17451 -19.15348 -19.14925 -19.14685 -19.14677 -19.14084 -6.87825 -1.21624 -1.17640 -1.16654 -1.07596 -1.04714 -1.04147 -1.03626 -1.03298 -1.02356 -0.60621 -0.60029 -0.57382 -0.56710 -0.56041 -0.55680 -0.54712 -0.53466 -0.51453 -0.51103 -0.45064 -0.44331 -0.43687 -0.42773 -0.42280 -0.41644 -0.41254 -0.40481 -0.40046 -0.39094 -0.38266 -0.37093 -0.35370 -0.34687 -0.34013 -0.33951 -0.33271 -0.01728 -0.00325 0.01663 0.02517 0.05529 0.06068 0.07848 0.09045 0.10428 0.11530 0.11871 0.12877 0.13010 0.14385 0.14495 0.14806 0.15655 0.15918 0.16875 0.17426 0.17943 0.18472 0.19464 0.20113 0.20659 0.21358 0.22306 0.22975 0.23664 0.23738 0.24175 0.25573 0.25760 0.26368 0.27697 0.28068 0.28935 0.29576 0.30524 0.30653 0.31955 0.32209 0.32643 0.34252 0.35509 0.36123 0.37054 0.38129 0.38809 0.40266 0.41196 0.44898 0.46213 0.47583 0.48054 0.48980 0.49492 0.50046 0.51446 0.53271 0.53869 0.54671 0.55836 0.56393 0.57173 0.58043 0.58797 0.62053 0.63017 0.67497 0.70617 0.76061 0.89133 0.90875 0.92543 0.94926 0.95335 0.97891 0.98189 0.99024 0.99242 1.00201 1.01105 1.01908 1.03150 1.04104 1.05622 1.06804 1.08287 1.08713 1.10659 1.19305 1.21459 1.21869 1.23263 1.24184 1.26836 1.27795 1.28715 1.29386 1.31098 1.32765 1.33692 1.35107 1.35707 1.37095 1.38802 1.39094 1.40824 1.41438 1.42402 1.44096 1.45177 1.45989 1.47111 1.48310 1.49626 1.52362 1.53330 1.54784 1.57366 1.59823 1.60375 1.60797 1.64636 1.68451 1.70243 1.73277 1.74482 1.76648 1.76772 1.82820 1.89450 1.94947 1.97527 1.98117 2.00112 2.00419 2.03938 2.07152 2.12365 2.13181 2.18920 2.19830 2.23358 2.25275 2.26911 2.28107 2.30380 2.33406 2.38266 2.42847 2.44775 2.45529 2.50838 2.55107 2.62727 2.65952 2.66687 2.67129 2.70093 2.78836 2.82312 2.87931 3.07777 3.08953 3.09376 3.10134 3.11090 3.13710 3.15174 3.16428 3.17603 3.19584 3.22210 3.25036 3.28266 3.29650 3.30309 3.30720 3.32609 3.44936 3.59267 3.67307 3.68305 3.68940 3.69764 3.76845 3.79247 3.79790 3.80144 3.81573 3.82607 3.83940 3.86177 3.87183 3.88250 3.88683 3.89176 3.89858 3.92394 3.95911 3.96403 4.07766 4.23495 4.25887 4.37245 4.63724 4.65288 4.94635 4.95581 4.97722 4.99692 5.01662 5.07383 5.33983 5.34440 5.36218 5.37015 5.37824 5.50225 5.58848 5.60444 5.62166 5.63355 5.64166 5.78534 6.30124 6.34026 6.38487 6.40438 6.42613 6.44303 6.47985 6.59362 6.67070 14.53529 49.84551 49.85198 49.86463 49.87488 49.90673 49.96440 66.82763 66.83798 66.84971 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 0.876886 -0.364871 -0.344533 -0.406587 -0.904798 0.570548 0.533206 0.294836 0.267134 0.298093 -0.664613 0.373632 -0.671416 0.275072 0.356995 0.404669 -0.553254 0.279659 -0.591702 0.292990 -0.603401 0.281455 -0.00000 -2.68984395e-01 -1.03404398e-01 8.33667700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6837 -0.2628 2.1190 2.2420 -47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411 8.9415 -6.3780 -2.5636 -4.3274 -11.3389 6.2411 -33.9352 -11.0014 21.2998 -10.3947 -31.0782 1.8032 15.9459 -1.7911 10.1973 2.4509 -1422.4028 -524.9402 -414.8223 21.3810 -270.4300 -29.8207 27.8940 7.1017 25.5995 -340.6220 -343.6355 -146.6652 50.6613 -36.1775 -24.2047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5458112 7.445E-9 7.561E-6 -5.7292037,7.854664,-2.1254603,0.7729587,1.894311,-9.1869838 C01 [X(B1F3H12O6)] -0.4252585 -0.3187809 0.703975 -0.000004224 -0.000004458 -0.000017932 0.000004198 0.000001317 0.000001374 0.000001079 -0.000000093 0.000002118 0.000002874 -0.000000635 -0.000006572 -0.000004766 0.000024315 0.000013231 -0.000003424 -0.000013794 -0.000001849 0.000013988 -0.000008113 0.000009420 -0.000003671 0.000000239 -0.000003650 0.000000536 0.000004605 0.000004010 0.000007285 -0.000006222 0.000004304 -0.000002902 -0.000006193 0.000000081 -0.000014954 0.000012787 -0.000013846 0.000001753 0.000001255 0.000004985 -0.000001133 0.000001161 0.000000150 0.000006755 0.000000836 0.000024002 -0.000005825 -0.000005659 -0.000006940 0.000005926 -0.000008360 0.000001930 0.000000629 0.000000917 -0.000000624 -0.000004067 -0.000004452 -0.000012599 0.000003106 -0.000000296 0.000002911 -0.000003240 0.000008185 -0.000003376 0.000000075 0.000002659 -0.000001127 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:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF82 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; Optimization 6Agua-BF3 CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF82/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3962 1.3904 1.4166 1.5101 1.009 1.0438 1.5866 1.4697 0.9689 0.9628 0.9722 0.9803 0.9777 1.8401 0.962 0.9847 1.8574 1.7544 0.9686 0.9611 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 111.3713 111.2153 108.0764 109.9176 110.0321 106.0729 114.5974 114.8475 113.2138 104.7834 102.892 104.5601 157.0021 116.9099 105.6618 106.6939 149.614 118.3053 104.5761 98.6409 100.7931 106.8378 134.8101 102.6556 106.617 128.7912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 172.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2466 161.9971 179.9083 182.9744 185.3789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 65.1021 -161.2907 -56.7022 76.905 -175.5449 -41.9377 -27.7753 80.1764 107.083 -144.9653 80.5404 -36.4839 -54.5261 -171.5504 33.7072 -74.1686 -31.2668 77.9958 -105.6768 6.0985 -111.7753 6.7743 126.3278 -114.7699 4.7836 -10.4092 -137.6397 127.2305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00032 0.00083 0.00164 0.00182 0.00311 0.00344 0.00430 0.00677 0.00847 0.01023 0.01158 0.01265 0.01495 0.01598 0.01786 0.01974 0.02163 0.02243 0.02576 0.02895 0.02952 0.03241 0.03313 0.03346 0.03603 0.04771 0.05528 0.06002 0.07075 0.07298 0.07775 0.08745 0.08887 0.09619 0.10325 0.11976 0.12196 0.14859 0.18564 0.19997 0.27216 0.29426 0.29960 0.31425 0.37302 0.38805 0.40125 0.46427 0.47773 0.49256 0.49855 0.50811 0.51139 0.53831 0.54015 0.54356 0.54413 0.76846 1.07753 Angle between quadratic step and forces= 68.51 degrees. 1 2 0.00070410 0.00000086 0.00000092 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63838 2.62747 2.67703 2.85364 1.90675 1.97258 2.99824 2.77734 1.83098 1.81951 1.83724 1.85257 1.84761 3.47731 1.81798 1.86088 3.50989 3.31526 1.83030 1.81629 1.81649 1.94380 1.94107 1.88629 1.91842 1.92042 1.85132 2.00010 2.00447 1.97595 1.82882 1.79580 1.82492 2.74020 2.04046 1.84415 1.86216 2.61126 2.06482 1.82520 1.72161 1.75917 1.86467 2.35288 1.79168 1.86082 2.24783 3.00608 3.02372 2.82738 3.13999 3.19351 3.23547 1.13625 -2.81505 -0.98964 1.34225 -3.06384 -0.73195 -0.48477 1.39934 1.86895 -2.53012 1.40569 -0.63676 -0.95166 -2.99412 0.58830 -1.29449 -0.54571 1.36128 -1.84441 0.10644 -1.95085 0.11823 2.20484 -2.00311 0.08349 -0.18168 -2.40227 2.22059 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00009 0.00006 -0.00012 -0.00024 0.00032 0.00000 -0.00000 -0.00001 -0.00004 0.00003 0.00059 -0.00000 -0.00002 -0.00108 0.00020 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00019 -0.00002 -0.00008 0.00034 -0.00030 0.00000 -0.00089 0.00010 -0.00012 0.00004 0.00124 0.00049 -0.00003 -0.00002 -0.00034 -0.00003 0.00007 0.00034 -0.00005 -0.00016 0.00006 -0.00015 -0.00016 0.00020 -0.00016 0.00009 0.00030 0.00036 0.00032 0.00039 0.00032 0.00038 -0.00103 -0.00103 -0.00074 -0.00075 0.00049 0.00041 0.00030 0.00022 -0.00113 -0.00092 0.00096 0.00122 0.00173 0.00187 -0.00014 -0.00062 -0.00047 -0.00068 -0.00052 -0.00091 -0.00045 -0.00045 0.00002 0.00002 -0.00001 -0.00009 0.00006 -0.00012 -0.00024 0.00032 0.00000 -0.00000 -0.00001 -0.00004 0.00003 0.00059 -0.00000 -0.00002 -0.00108 0.00020 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00019 -0.00002 -0.00008 0.00034 -0.00030 0.00000 -0.00089 0.00010 -0.00012 0.00004 0.00124 0.00049 -0.00003 -0.00002 -0.00034 -0.00003 0.00007 0.00034 -0.00005 -0.00016 0.00006 -0.00015 -0.00016 0.00020 -0.00016 0.00009 0.00030 0.00036 0.00032 0.00039 0.00032 0.00038 -0.00103 -0.00103 -0.00074 -0.00075 0.00049 0.00041 0.00030 0.00022 -0.00113 -0.00092 0.00096 0.00122 0.00173 0.00187 -0.00014 -0.00062 -0.00047 -0.00068 -0.00052 -0.00091 -0.00045 -0.00045 2.63840 2.62749 2.67702 2.85355 1.90681 1.97246 2.99799 2.77765 1.83098 1.81951 1.83723 1.85253 1.84764 3.47790 1.81798 1.86086 3.50881 3.31546 1.83029 1.81629 1.81649 1.94376 1.94109 1.88632 1.91844 1.92044 1.85129 2.00029 2.00445 1.97588 1.82915 1.79550 1.82492 2.73932 2.04056 1.84403 1.86220 2.61249 2.06531 1.82517 1.72159 1.75883 1.86464 2.35295 1.79202 1.86077 2.24767 3.00615 3.02357 2.82723 3.14019 3.19335 3.23556 1.13655 -2.81469 -0.98932 1.34263 -3.06352 -0.73157 -0.48580 1.39831 1.86821 -2.53087 1.40618 -0.63635 -0.95136 -2.99390 0.58717 -1.29541 -0.54475 1.36250 -1.84268 0.10831 -1.95099 0.11761 2.20437 -2.00379 0.08297 -0.18258 -2.40272 2.22014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.002548 0.000704 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.523410e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3264158015 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) -0.0217732852 0.000000 1.396173 0.000000 1.390398 2.301590 0.000000 1.416623 2.321116 2.298267 0.000000 1.510080 2.353297 2.377389 2.339164 0.000000 2.137025 2.676402 2.650040 3.252362 1.009008 0.000000 2.166722 3.273213 2.814865 2.512330 1.043845 1.714064 0.000000 3.032500 3.758525 4.096390 1.961594 3.071882 4.066734 2.815676 0.000000 3.639305 4.946425 2.943962 3.418545 4.040497 4.539156 3.593435 4.439258 0.000000 2.864497 1.839904 3.249318 4.089687 3.271297 2.975475 4.304774 5.444757 6.155522 0.000000 3.364697 4.598685 3.801098 3.209881 2.508503 3.105337 1.469703 2.920901 3.357816 5.759133 0.000000 3.359704 4.712814 3.515104 3.065276 2.896034 3.528385 1.963765 3.092440 2.448122 5.972687 0.980336 0.000000 3.428068 3.577789 3.576852 4.717497 2.589945 1.586598 3.213377 5.637208 5.640229 2.968931 4.461206 4.875504 0.000000 3.888869 4.192143 3.698980 5.184650 3.160398 2.196460 3.625175 6.223649 5.524464 3.553419 4.716716 5.012513 0.962036 0.000000 3.596733 4.727013 4.278206 3.119838 2.858008 3.619060 1.938338 2.250013 3.863645 6.059458 0.977713 1.548838 5.077367 5.461485 0.000000 3.447536 3.231867 3.601732 4.818180 2.965527 2.080998 3.791660 5.912675 6.051736 2.184120 5.156678 5.514859 0.984737 1.561887 5.697766 0.000000 3.430697 4.773942 3.113404 2.911982 3.747255 4.414081 3.183425 3.611105 0.962843 6.170984 2.769148 1.840114 5.707030 5.736331 3.093138 6.145661 0.000000 2.719261 3.984091 2.555286 2.046498 3.334768 4.095671 2.986026 3.052919 1.527924 5.502766 2.945349 2.204461 5.460377 5.605728 3.128938 5.771203 0.968554 0.000000 3.785358 4.572538 4.809490 2.839298 3.493994 4.434872 3.014921 0.968913 4.812641 6.158309 2.745671 3.066044 5.985988 6.563077 1.857354 6.378977 3.923559 3.576058 0.000000 4.564213 5.289154 5.555533 3.446658 4.424029 5.380351 3.953445 1.549867 5.325649 6.947192 3.552424 3.752168 6.936733 7.514185 2.624842 7.301928 4.389991 4.054355 0.961140 0.000000 3.625493 2.765936 3.859457 4.933420 3.764917 3.221457 4.771232 6.229728 6.719981 0.972226 6.229106 6.495273 2.705301 3.215358 6.614110 1.754361 6.803802 6.218863 6.875918 7.708267 0.000000 4.221208 3.320752 4.229466 5.512930 4.564735 4.038324 5.557660 6.964045 7.118482 1.550396 6.996491 7.174305 3.435461 3.755193 7.413226 2.472801 7.296800 6.699500 7.665752 8.474151 0.961245 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:-.2776,-.7307,.128;-1.3114,-1.4394,-.487;-.4815,-.6252,1.4993;.9793,-1.3319,-.1282;-.2178,.6443,-.4934;-1.031,1.2173,-.3244;.6817,1.1532,-.3467;2.2469,-.8559,-1.5475;2.0698,.0784,2.7887;-3.0805,-.9374,-.4258;2.0316,1.7005,-.1511;2.351,1.2879,.6789;-2.4227,1.9359,-.0712;-2.5443,2.3606,.7834;2.5483,1.2643,-.8572;-3.1033,1.227,-.1342;2.5394,-.0249,1.9545;2.0712,-.7395,1.4981;2.8404,-.2064,-1.9533;3.6185,-.6869,-2.249;-3.8484,-.3442,-.3663;-4.498,-.7899,.1845; 1.2205844 0.5218489 0.5099918 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= 2.30D-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 -783.545811150246 -783.545811150 1 7.811786893367e+02 -3.216008715897e+03 9.729795728938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.05D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.48D+00 1.91D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.92D-02 2.23D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.03D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.62D-07 3.60D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.54D-10 1.36D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.24D-13 3.33D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.56D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.302 0.775 62.100 -1.406 1.451 61.285 81.490 0.990 74.533 -2.874 2.410 74.913 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5676.700S Fri Sep 30 03:14:14 2022 -24.66535 -24.65772 -24.64823 -19.17451 -19.15348 -19.14925 -19.14685 -19.14677 -19.14084 -6.87825 -1.21624 -1.17639 -1.16654 -1.07596 -1.04714 -1.04147 -1.03626 -1.03298 -1.02356 -0.60621 -0.60028 -0.57382 -0.56710 -0.56041 -0.55680 -0.54712 -0.53466 -0.51453 -0.51103 -0.45064 -0.44331 -0.43687 -0.42773 -0.42280 -0.41644 -0.41254 -0.40481 -0.40046 -0.39094 -0.38266 -0.37093 -0.35370 -0.34687 -0.34013 -0.33951 -0.33271 -0.01728 -0.00325 0.01663 0.02517 0.05529 0.06068 0.07848 0.09045 0.10428 0.11530 0.11871 0.12877 0.13010 0.14385 0.14495 0.14806 0.15655 0.15918 0.16875 0.17426 0.17943 0.18472 0.19464 0.20113 0.20659 0.21358 0.22306 0.22975 0.23664 0.23738 0.24175 0.25573 0.25760 0.26368 0.27697 0.28068 0.28935 0.29576 0.30524 0.30653 0.31955 0.32209 0.32643 0.34252 0.35509 0.36123 0.37054 0.38129 0.38809 0.40266 0.41196 0.44898 0.46213 0.47583 0.48054 0.48980 0.49492 0.50046 0.51446 0.53271 0.53869 0.54671 0.55836 0.56393 0.57173 0.58043 0.58797 0.62053 0.63017 0.67497 0.70617 0.76061 0.89133 0.90876 0.92543 0.94926 0.95335 0.97891 0.98189 0.99024 0.99242 1.00201 1.01105 1.01908 1.03150 1.04104 1.05622 1.06804 1.08287 1.08713 1.10659 1.19305 1.21459 1.21869 1.23263 1.24184 1.26836 1.27795 1.28715 1.29386 1.31098 1.32765 1.33692 1.35107 1.35707 1.37095 1.38802 1.39094 1.40824 1.41438 1.42402 1.44096 1.45177 1.45989 1.47111 1.48310 1.49626 1.52362 1.53330 1.54784 1.57366 1.59823 1.60375 1.60797 1.64636 1.68451 1.70243 1.73277 1.74482 1.76648 1.76772 1.82820 1.89450 1.94947 1.97527 1.98117 2.00112 2.00419 2.03938 2.07152 2.12365 2.13181 2.18920 2.19830 2.23358 2.25275 2.26911 2.28107 2.30380 2.33406 2.38266 2.42847 2.44775 2.45529 2.50838 2.55107 2.62727 2.65952 2.66687 2.67129 2.70093 2.78836 2.82312 2.87931 3.07777 3.08953 3.09376 3.10134 3.11090 3.13710 3.15174 3.16428 3.17603 3.19584 3.22210 3.25036 3.28266 3.29650 3.30309 3.30720 3.32609 3.44936 3.59267 3.67307 3.68305 3.68940 3.69764 3.76845 3.79247 3.79790 3.80144 3.81573 3.82607 3.83940 3.86177 3.87183 3.88250 3.88683 3.89176 3.89858 3.92394 3.95911 3.96403 4.07766 4.23495 4.25887 4.37245 4.63724 4.65288 4.94635 4.95581 4.97722 4.99692 5.01662 5.07383 5.33983 5.34440 5.36218 5.37015 5.37824 5.50225 5.58848 5.60444 5.62166 5.63355 5.64166 5.78534 6.30124 6.34026 6.38487 6.40438 6.42613 6.44303 6.47985 6.59362 6.67070 14.53529 49.84551 49.85198 49.86463 49.87488 49.90673 49.96440 66.82763 66.83798 66.84971 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 0.876886 -0.364871 -0.344533 -0.406587 -0.904798 0.570548 0.533206 0.294836 0.267134 0.298093 -0.664613 0.373632 -0.671416 0.275072 0.356996 0.404669 -0.553254 0.279659 -0.591702 0.292990 -0.603401 0.281455 -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 0.876886 -0.364871 -0.344533 -0.406587 0.198957 0.066015 0.008325 -0.006461 -0.003875 -0.023853 -0.00000 -2.68984412e-01 -1.03404505e-01 8.33667283e-01 7.43019298e+01 7.74833275e-01 6.20996434e+01 -1.40588421e+00 1.45068438e+00 6.12854634e+01 -1.5882 -0.0006 0.0006 0.0006 3.3856 5.4657 12.1025 32.6960 45.2846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0247 32.6899 45.2725 51.5303 73.2043 79.1189 98.1009 108.1328 132.4581 155.8317 176.8582 182.8020 190.1141 219.8568 228.2103 241.1411 263.6153 276.6492 288.8398 328.3881 349.3237 357.0631 377.4190 402.6337 483.8020 491.6872 507.9611 514.5760 515.4898 550.6465 571.8783 607.3261 737.8642 739.9228 833.0313 889.2940 945.4471 1013.7843 1032.1416 1109.7414 1238.6508 1367.8615 1623.8714 1632.8226 1639.3708 1668.4197 1704.3108 1739.5635 2403.3708 2983.2093 3445.8727 3533.9584 3596.1854 3688.4215 3741.3427 3757.4914 3878.0286 3881.1916 3895.8155 3902.9136 4.4767 5.6264 3.3623 6.2012 6.9413 6.9539 2.0721 6.6922 5.8902 1.6853 3.0019 1.2718 1.6233 6.1780 4.2430 5.8112 4.4488 4.5415 1.3423 1.1108 1.8360 1.8474 1.3409 4.8086 1.8108 2.6276 2.3120 2.7873 1.5626 1.2857 1.1303 1.0642 1.4377 2.8608 1.0772 1.1024 8.9022 1.9485 1.7221 4.9613 1.1995 1.1451 1.0813 1.0799 1.0831 1.0753 1.0765 1.0571 1.1070 1.0715 1.0628 1.0579 1.0710 1.0560 1.0530 1.0517 1.0675 1.0751 1.0722 1.0758 0.0004 0.0035 0.0041 0.0097 0.0219 0.0256 0.0117 0.0461 0.0609 0.0241 0.0553 0.0250 0.0346 0.1759 0.1302 0.1991 0.1822 0.2048 0.0660 0.0706 0.1320 0.1388 0.1125 0.4593 0.2497 0.3743 0.3515 0.4348 0.2446 0.2297 0.2178 0.2313 0.4612 0.9228 0.4404 0.5136 4.6884 1.1799 1.0809 3.5999 1.0843 1.2624 1.6800 1.6964 1.7150 1.7636 1.8424 1.8847 3.7675 5.6183 7.4356 7.7845 8.1608 8.4641 8.6840 8.7488 9.4585 9.5416 9.5876 9.6553 4.5672 4.4524 35.3630 1.8574 9.1385 1.5597 66.1296 0.6189 10.0332 107.6017 26.6108 92.5949 30.1037 16.6101 44.3781 11.1533 2.2801 50.3539 91.2348 69.5545 11.4085 39.4537 49.3208 184.6884 19.1535 93.4250 49.3161 14.5380 56.5084 231.9915 186.2970 107.9147 37.7086 7.8685 280.5041 353.8766 275.1855 125.7930 137.2000 362.0176 277.2131 96.3819 101.6959 57.6151 71.9249 35.4419 104.4157 17.7573 2758.7311 1555.6671 685.1734 450.1128 456.5322 393.4726 175.0301 168.5472 66.9527 116.9152 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0.000001142 0.000000160 0.000006767 0.000000856 0.000023997 -0.000005840 -0.000005669 -0.000006967 0.000005923 -0.000008361 0.000001930 0.000000634 0.000000916 -0.000000624 -0.000004068 -0.000004450 -0.000012591 0.000003107 -0.000000302 0.000002914 -0.000003223 0.000008177 -0.000003385 0.000000074 0.000002654 -0.000001117 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:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; 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 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:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3264158015 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) -0.0217732852 0.000000 1.396173 0.000000 1.390398 2.301590 0.000000 1.416623 2.321116 2.298267 0.000000 1.510080 2.353297 2.377389 2.339164 0.000000 2.137025 2.676402 2.650040 3.252362 1.009008 0.000000 2.166722 3.273213 2.814865 2.512330 1.043845 1.714064 0.000000 3.032500 3.758525 4.096390 1.961594 3.071882 4.066734 2.815676 0.000000 3.639305 4.946425 2.943962 3.418545 4.040497 4.539156 3.593435 4.439258 0.000000 2.864497 1.839904 3.249318 4.089687 3.271297 2.975475 4.304774 5.444757 6.155522 0.000000 3.364697 4.598685 3.801098 3.209881 2.508503 3.105337 1.469703 2.920901 3.357816 5.759133 0.000000 3.359704 4.712814 3.515104 3.065276 2.896034 3.528385 1.963765 3.092440 2.448122 5.972687 0.980336 0.000000 3.428068 3.577789 3.576852 4.717497 2.589945 1.586598 3.213377 5.637208 5.640229 2.968931 4.461206 4.875504 0.000000 3.888869 4.192143 3.698980 5.184650 3.160398 2.196460 3.625175 6.223649 5.524464 3.553419 4.716716 5.012513 0.962036 0.000000 3.596733 4.727013 4.278206 3.119838 2.858008 3.619060 1.938338 2.250013 3.863645 6.059458 0.977713 1.548838 5.077367 5.461485 0.000000 3.447536 3.231867 3.601732 4.818180 2.965527 2.080998 3.791660 5.912675 6.051736 2.184120 5.156678 5.514859 0.984737 1.561887 5.697766 0.000000 3.430697 4.773942 3.113404 2.911982 3.747255 4.414081 3.183425 3.611105 0.962843 6.170984 2.769148 1.840114 5.707030 5.736331 3.093138 6.145661 0.000000 2.719261 3.984091 2.555286 2.046498 3.334768 4.095671 2.986026 3.052919 1.527924 5.502766 2.945349 2.204461 5.460377 5.605728 3.128938 5.771203 0.968554 0.000000 3.785358 4.572538 4.809490 2.839298 3.493994 4.434872 3.014921 0.968913 4.812641 6.158309 2.745671 3.066044 5.985988 6.563077 1.857354 6.378977 3.923559 3.576058 0.000000 4.564213 5.289154 5.555533 3.446658 4.424029 5.380351 3.953445 1.549867 5.325649 6.947192 3.552424 3.752168 6.936733 7.514185 2.624842 7.301928 4.389991 4.054355 0.961140 0.000000 3.625493 2.765936 3.859457 4.933420 3.764917 3.221457 4.771232 6.229728 6.719981 0.972226 6.229106 6.495273 2.705301 3.215358 6.614110 1.754361 6.803802 6.218863 6.875918 7.708267 0.000000 4.221208 3.320752 4.229466 5.512930 4.564735 4.038324 5.557660 6.964045 7.118482 1.550396 6.996491 7.174305 3.435461 3.755193 7.413226 2.472801 7.296800 6.699500 7.665752 8.474151 0.961245 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:-.2776,-.7307,.128;-1.3114,-1.4394,-.487;-.4815,-.6252,1.4993;.9793,-1.3319,-.1282;-.2178,.6443,-.4934;-1.031,1.2173,-.3244;.6817,1.1532,-.3467;2.2469,-.8559,-1.5475;2.0698,.0784,2.7887;-3.0805,-.9374,-.4258;2.0316,1.7005,-.1511;2.351,1.2879,.6789;-2.4227,1.9359,-.0712;-2.5443,2.3606,.7834;2.5483,1.2643,-.8572;-3.1033,1.227,-.1342;2.5394,-.0249,1.9545;2.0712,-.7395,1.4981;2.8404,-.2064,-1.9533;3.6185,-.6869,-2.249;-3.8484,-.3442,-.3663;-4.498,-.7899,.1845; 1.2205844 0.5218489 0.5099918 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= 2.30D-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 -783.545811150249 -783.545811150 1 7.811786945413e+02 -3.216008716929e+03 9.729795687215e+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. PT76.600S Fri Sep 30 03:14:24 2022 -24.66535 -24.65772 -24.64823 -19.17451 -19.15348 -19.14925 -19.14685 -19.14677 -19.14084 -6.87825 -1.21624 -1.17640 -1.16654 -1.07596 -1.04714 -1.04147 -1.03626 -1.03298 -1.02356 -0.60621 -0.60029 -0.57382 -0.56710 -0.56041 -0.55680 -0.54712 -0.53466 -0.51453 -0.51103 -0.45064 -0.44331 -0.43687 -0.42773 -0.42280 -0.41644 -0.41254 -0.40481 -0.40046 -0.39094 -0.38266 -0.37093 -0.35370 -0.34687 -0.34013 -0.33951 -0.33271 -0.01728 -0.00325 0.01663 0.02517 0.05529 0.06068 0.07848 0.09045 0.10428 0.11530 0.11871 0.12877 0.13010 0.14385 0.14495 0.14806 0.15655 0.15918 0.16875 0.17426 0.17943 0.18472 0.19464 0.20113 0.20659 0.21358 0.22306 0.22975 0.23664 0.23738 0.24175 0.25573 0.25760 0.26368 0.27697 0.28068 0.28935 0.29576 0.30524 0.30653 0.31955 0.32209 0.32643 0.34252 0.35509 0.36123 0.37054 0.38129 0.38809 0.40266 0.41196 0.44898 0.46213 0.47583 0.48054 0.48980 0.49492 0.50046 0.51446 0.53271 0.53869 0.54671 0.55836 0.56393 0.57173 0.58043 0.58797 0.62053 0.63017 0.67497 0.70617 0.76061 0.89133 0.90875 0.92543 0.94926 0.95335 0.97891 0.98189 0.99024 0.99242 1.00201 1.01105 1.01908 1.03150 1.04104 1.05622 1.06804 1.08287 1.08713 1.10659 1.19305 1.21459 1.21869 1.23263 1.24184 1.26836 1.27795 1.28715 1.29386 1.31098 1.32765 1.33692 1.35107 1.35707 1.37095 1.38802 1.39094 1.40824 1.41438 1.42402 1.44096 1.45177 1.45989 1.47111 1.48310 1.49626 1.52362 1.53330 1.54784 1.57366 1.59823 1.60375 1.60797 1.64636 1.68451 1.70243 1.73277 1.74482 1.76648 1.76772 1.82820 1.89450 1.94947 1.97527 1.98117 2.00112 2.00419 2.03938 2.07152 2.12365 2.13181 2.18920 2.19830 2.23358 2.25275 2.26911 2.28107 2.30380 2.33406 2.38266 2.42847 2.44775 2.45529 2.50838 2.55107 2.62727 2.65952 2.66687 2.67129 2.70093 2.78836 2.82312 2.87931 3.07777 3.08953 3.09376 3.10134 3.11090 3.13710 3.15174 3.16428 3.17603 3.19584 3.22210 3.25036 3.28266 3.29650 3.30309 3.30720 3.32609 3.44936 3.59267 3.67307 3.68305 3.68940 3.69764 3.76845 3.79247 3.79790 3.80144 3.81573 3.82607 3.83940 3.86177 3.87183 3.88250 3.88683 3.89176 3.89858 3.92394 3.95911 3.96403 4.07766 4.23495 4.25887 4.37245 4.63724 4.65288 4.94635 4.95581 4.97722 4.99692 5.01662 5.07383 5.33983 5.34440 5.36218 5.37015 5.37824 5.50225 5.58848 5.60444 5.62166 5.63355 5.64166 5.78534 6.30124 6.34026 6.38487 6.40438 6.42613 6.44303 6.47985 6.59362 6.67070 14.53529 49.84551 49.85198 49.86463 49.87488 49.90673 49.96440 66.82763 66.83798 66.84971 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 0.876886 -0.364871 -0.344533 -0.406587 -0.904798 0.570549 0.533206 0.294836 0.267134 0.298093 -0.664612 0.373632 -0.671416 0.275072 0.356995 0.404669 -0.553254 0.279659 -0.591702 0.292990 -0.603401 0.281455 -0.00000 -0.6837 -0.2628 2.1190 2.2420 -47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411 8.9415 -6.3780 -2.5636 -4.3274 -11.3389 6.2411 -33.9352 -11.0014 21.2998 -10.3947 -31.0782 1.8032 15.9459 -1.7911 10.1973 2.4509 -1422.4029 -524.9402 -414.8222 21.3810 -270.4300 -29.8207 27.8940 7.1017 25.5995 -340.6220 -343.6355 -146.6652 50.6613 -36.1775 -24.2047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5458112 RMSD=2.105e-09 Dipole=-0.4252584,-0.3187811,0.7039749 Quadrupole=-5.7292042,7.8546643,-2.1254601,0.7729586,1.8943111,-9.1869835 PG=C01 [X(B1F3H12O6)] 0 0.2313522324 0.3047791473 0.667787084 0 1.5171900502 0.2968440156 1.2117134277 0 -0.6915125841 -0.2606157432 1.5406300552 0 -0.1717045371 1.6185976493 0.3239175424 0 0.2648278151 -0.4742206174 -0.6254185363 0 0.4709346368 -1.45620266 -0.5189814799 0 -0.5353135476 -0.2892307241 -1.2697521601 0 -0.0250599245 2.4749022767 -1.4348008688 0 -3.3982453686 0.5636101589 0.7275106562 0 2.4042682482 -1.2290322329 1.7313663335 0 -1.656412629 0.1489004796 -2.1130817295 0 -2.3485733037 0.4347086747 -1.4804007333 0 0.9247257018 -2.9407277444 -0.1910293099 0 0.2442194861 -3.5453270616 0.1202324205 0 -1.3228816908 0.9803723482 -2.5046599413 0 1.5865921926 -2.8623800697 0.5338848936 0 -3.0357102497 1.1604635111 0.0646371159 0 -2.2096420139 1.4837588101 0.4534662231 0 -0.2695816002 2.5044111176 -2.3718876819 0 -0.3866497681 3.4307131735 -2.6000331872 0 2.6582429243 -2.1674846222 1.736577305 0 2.7713956046 -2.4165285461 2.6580794866 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 678.3264158015 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) -0.0217732852 0.000000 1.396173 0.000000 1.390398 2.301590 0.000000 1.416623 2.321116 2.298267 0.000000 1.510080 2.353297 2.377389 2.339164 0.000000 2.137025 2.676402 2.650040 3.252362 1.009008 0.000000 2.166722 3.273213 2.814865 2.512330 1.043845 1.714064 0.000000 3.032500 3.758525 4.096390 1.961594 3.071882 4.066734 2.815676 0.000000 3.639305 4.946425 2.943962 3.418545 4.040497 4.539156 3.593435 4.439258 0.000000 2.864497 1.839904 3.249318 4.089687 3.271297 2.975475 4.304774 5.444757 6.155522 0.000000 3.364697 4.598685 3.801098 3.209881 2.508503 3.105337 1.469703 2.920901 3.357816 5.759133 0.000000 3.359704 4.712814 3.515104 3.065276 2.896034 3.528385 1.963765 3.092440 2.448122 5.972687 0.980336 0.000000 3.428068 3.577789 3.576852 4.717497 2.589945 1.586598 3.213377 5.637208 5.640229 2.968931 4.461206 4.875504 0.000000 3.888869 4.192143 3.698980 5.184650 3.160398 2.196460 3.625175 6.223649 5.524464 3.553419 4.716716 5.012513 0.962036 0.000000 3.596733 4.727013 4.278206 3.119838 2.858008 3.619060 1.938338 2.250013 3.863645 6.059458 0.977713 1.548838 5.077367 5.461485 0.000000 3.447536 3.231867 3.601732 4.818180 2.965527 2.080998 3.791660 5.912675 6.051736 2.184120 5.156678 5.514859 0.984737 1.561887 5.697766 0.000000 3.430697 4.773942 3.113404 2.911982 3.747255 4.414081 3.183425 3.611105 0.962843 6.170984 2.769148 1.840114 5.707030 5.736331 3.093138 6.145661 0.000000 2.719261 3.984091 2.555286 2.046498 3.334768 4.095671 2.986026 3.052919 1.527924 5.502766 2.945349 2.204461 5.460377 5.605728 3.128938 5.771203 0.968554 0.000000 3.785358 4.572538 4.809490 2.839298 3.493994 4.434872 3.014921 0.968913 4.812641 6.158309 2.745671 3.066044 5.985988 6.563077 1.857354 6.378977 3.923559 3.576058 0.000000 4.564213 5.289154 5.555533 3.446658 4.424029 5.380351 3.953445 1.549867 5.325649 6.947192 3.552424 3.752168 6.936733 7.514185 2.624842 7.301928 4.389991 4.054355 0.961140 0.000000 3.625493 2.765936 3.859457 4.933420 3.764917 3.221457 4.771232 6.229728 6.719981 0.972226 6.229106 6.495273 2.705301 3.215358 6.614110 1.754361 6.803802 6.218863 6.875918 7.708267 0.000000 4.221208 3.320752 4.229466 5.512930 4.564735 4.038324 5.557660 6.964045 7.118482 1.550396 6.996491 7.174305 3.435461 3.755193 7.413226 2.472801 7.296800 6.699500 7.665752 8.474151 0.961245 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:-.2776,-.7307,.128;-1.3114,-1.4394,-.487;-.4815,-.6252,1.4993;.9793,-1.3319,-.1282;-.2178,.6443,-.4934;-1.031,1.2173,-.3244;.6817,1.1532,-.3467;2.2469,-.8559,-1.5475;2.0698,.0784,2.7887;-3.0805,-.9374,-.4258;2.0316,1.7005,-.1511;2.351,1.2879,.6789;-2.4227,1.9359,-.0712;-2.5443,2.3606,.7834;2.5483,1.2643,-.8572;-3.1033,1.227,-.1342;2.5394,-.0249,1.9545;2.0712,-.7395,1.4981;2.8404,-.2064,-1.9533;3.6185,-.6869,-2.249;-3.8484,-.3442,-.3663;-4.498,-.7899,.1845; 1.2205844 0.5218489 0.5099918 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= 2.30D-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 -783.545811150249 -783.545811150 1 7.811786945413e+02 -3.216008716929e+03 9.729795687215e+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 7.7191 160.62 0.0241 0.000 44 49 -0.10275 46 47 0.61505 46 48 -0.24970 -783.262141230 2 Singlet-A 7.8060 158.83 0.0423 0.000 45 47 0.58931 45 48 0.31978 46 48 -0.10645 3 Singlet-A 7.8711 157.52 0.0688 0.000 44 47 0.53216 44 48 -0.35231 44 49 -0.14860 46 48 -0.10809 46 49 -0.15457 4 Singlet-A 8.0652 153.73 0.0869 0.000 42 47 -0.23251 42 48 -0.18712 43 47 0.54197 45 48 -0.13929 45 49 0.10530 46 47 -0.17738 46 48 -0.11382 5 Singlet-A 8.1891 151.40 0.0123 0.000 42 47 0.53771 42 48 0.15180 43 47 0.26701 43 48 -0.24020 45 50 0.12130 46 47 -0.10355 6 Singlet-A 8.3503 148.48 0.0054 0.000 43 47 0.16326 44 47 0.15481 46 47 0.24200 46 48 0.60007 7 Singlet-A 8.4786 146.23 0.0107 0.000 41 47 -0.10485 44 47 0.37467 44 48 0.47479 44 49 0.16521 45 47 -0.16175 46 48 -0.12173 46 49 0.11572 8 Singlet-A 8.5034 145.80 0.0019 0.000 42 47 -0.14937 43 47 0.12740 44 47 -0.16783 45 47 -0.30773 45 48 0.54676 9 Singlet-A 8.6631 143.12 0.0045 0.000 41 47 -0.33817 42 47 0.25505 43 47 0.13905 43 48 0.46760 44 48 -0.11043 46 49 -0.13089 10 Singlet-A 8.7457 141.77 0.0078 0.000 41 47 -0.25819 42 48 -0.19755 43 47 -0.16035 44 48 -0.15155 44 49 -0.11561 45 49 0.13252 46 49 0.49857 46 50 0.16818 11 Singlet-A 8.7837 141.15 0.0076 0.000 41 47 0.32799 42 48 0.26311 43 47 0.11725 43 48 0.37357 44 48 -0.13821 45 50 0.11219 46 49 0.32269 12 Singlet-A 8.8821 139.59 0.0059 0.000 41 47 0.42790 42 47 0.20758 42 48 -0.39578 45 48 0.12910 45 49 0.17663 45 50 -0.16808 13 Singlet-A 8.9304 138.83 0.0012 0.000 42 48 -0.11465 43 48 -0.15645 44 48 -0.24798 44 49 0.52757 44 50 0.19199 45 49 -0.17029 46 48 -0.12263 46 49 0.10934 14 Singlet-A 8.9824 138.03 0.0019 0.000 42 48 0.36914 43 48 -0.11487 44 49 0.18221 45 48 0.12516 45 49 0.38226 45 50 -0.32607 46 50 0.14036 15 Singlet-A 9.0970 136.29 0.0071 0.000 40 47 0.53659 43 49 -0.23587 46 49 0.13793 46 50 -0.31543 16 Singlet-A 9.1162 136.00 0.0015 0.000 40 47 0.43926 43 49 0.32057 45 50 0.12897 46 49 -0.16850 46 50 0.34200 17 Singlet-A 9.1508 135.49 0.0038 0.000 43 49 0.46338 43 50 0.16326 45 49 0.19426 46 50 -0.42184 18 Singlet-A 9.2681 133.78 0.0019 0.000 41 48 0.25765 43 49 -0.21668 45 49 0.39818 45 50 0.41893 19 Singlet-A 9.2822 133.57 0.0021 0.000 39 47 -0.25975 41 48 0.39530 42 49 -0.29426 42 50 0.23291 43 50 -0.21090 44 49 -0.10311 45 50 -0.19242 20 Singlet-A 9.3044 133.25 0.0041 0.000 41 48 0.44106 42 49 0.32502 42 50 -0.23692 43 50 0.20244 45 49 -0.14387 45 50 -0.16231 PT4614.500S Fri Sep 30 03:24:12 2022 -24.66535 -24.65772 -24.64823 -19.17451 -19.15348 -19.14925 -19.14685 -19.14677 -19.14084 -6.87825 -1.21624 -1.17640 -1.16654 -1.07596 -1.04714 -1.04147 -1.03626 -1.03298 -1.02356 -0.60621 -0.60029 -0.57382 -0.56710 -0.56041 -0.55680 -0.54712 -0.53466 -0.51453 -0.51103 -0.45064 -0.44331 -0.43687 -0.42773 -0.42280 -0.41644 -0.41254 -0.40481 -0.40046 -0.39094 -0.38266 -0.37093 -0.35370 -0.34687 -0.34013 -0.33951 -0.33271 -0.01728 -0.00325 0.01663 0.02517 0.05529 0.06068 0.07848 0.09045 0.10428 0.11530 0.11871 0.12877 0.13010 0.14385 0.14495 0.14806 0.15655 0.15918 0.16875 0.17426 0.17943 0.18472 0.19464 0.20113 0.20659 0.21358 0.22306 0.22975 0.23664 0.23738 0.24175 0.25573 0.25760 0.26368 0.27697 0.28068 0.28935 0.29576 0.30524 0.30653 0.31955 0.32209 0.32643 0.34252 0.35509 0.36123 0.37054 0.38129 0.38809 0.40266 0.41196 0.44898 0.46213 0.47583 0.48054 0.48980 0.49492 0.50046 0.51446 0.53271 0.53869 0.54671 0.55836 0.56393 0.57173 0.58043 0.58797 0.62053 0.63017 0.67497 0.70617 0.76061 0.89133 0.90875 0.92543 0.94926 0.95335 0.97891 0.98189 0.99024 0.99242 1.00201 1.01105 1.01908 1.03150 1.04104 1.05622 1.06804 1.08287 1.08713 1.10659 1.19305 1.21459 1.21869 1.23263 1.24184 1.26836 1.27795 1.28715 1.29386 1.31098 1.32765 1.33692 1.35107 1.35707 1.37095 1.38802 1.39094 1.40824 1.41438 1.42402 1.44096 1.45177 1.45989 1.47111 1.48310 1.49626 1.52362 1.53330 1.54784 1.57366 1.59823 1.60375 1.60797 1.64636 1.68451 1.70243 1.73277 1.74482 1.76648 1.76772 1.82820 1.89450 1.94947 1.97527 1.98117 2.00112 2.00419 2.03938 2.07152 2.12365 2.13181 2.18920 2.19830 2.23358 2.25275 2.26911 2.28107 2.30380 2.33406 2.38266 2.42847 2.44775 2.45529 2.50838 2.55107 2.62727 2.65952 2.66687 2.67129 2.70093 2.78836 2.82312 2.87931 3.07777 3.08953 3.09376 3.10134 3.11090 3.13710 3.15174 3.16428 3.17603 3.19584 3.22210 3.25036 3.28266 3.29650 3.30309 3.30720 3.32609 3.44936 3.59267 3.67307 3.68305 3.68940 3.69764 3.76845 3.79247 3.79790 3.80144 3.81573 3.82607 3.83940 3.86177 3.87183 3.88250 3.88683 3.89176 3.89858 3.92394 3.95911 3.96403 4.07766 4.23495 4.25887 4.37245 4.63724 4.65288 4.94635 4.95581 4.97722 4.99692 5.01662 5.07383 5.33983 5.34440 5.36218 5.37015 5.37824 5.50225 5.58848 5.60444 5.62166 5.63355 5.64166 5.78534 6.30124 6.34026 6.38487 6.40438 6.42613 6.44303 6.47985 6.59362 6.67070 14.53529 49.84551 49.85198 49.86463 49.87488 49.90673 49.96440 66.82763 66.83798 66.84971 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 0.876886 -0.364871 -0.344533 -0.406587 -0.904798 0.570549 0.533206 0.294836 0.267134 0.298093 -0.664612 0.373632 -0.671416 0.275072 0.356995 0.404669 -0.553254 0.279659 -0.591702 0.292990 -0.603401 0.281455 -0.00000 -0.6837 -0.2628 2.1190 2.2420 -47.3516 -62.6711 -58.8567 -4.3274 -11.3389 6.2411 8.9415 -6.3780 -2.5636 -4.3274 -11.3389 6.2411 -33.9352 -11.0014 21.2998 -10.3947 -31.0782 1.8032 15.9459 -1.7911 10.1973 2.4509 -1422.4029 -524.9402 -414.8222 21.3810 -270.4300 -29.8207 27.8940 7.1017 25.5995 -340.6220 -343.6355 -146.6652 50.6613 -36.1775 -24.2047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5458112 RMSD=2.105e-09 PG=C01 [X(B1F3H12O6)] 0 0.2313522324 0.3047791473 0.667787084 0 1.5171900502 0.2968440156 1.2117134277 0 -0.6915125841 -0.2606157432 1.5406300552 0 -0.1717045371 1.6185976493 0.3239175424 0 0.2648278151 -0.4742206174 -0.6254185363 0 0.4709346368 -1.45620266 -0.5189814799 0 -0.5353135476 -0.2892307241 -1.2697521601 0 -0.0250599245 2.4749022767 -1.4348008688 0 -3.3982453686 0.5636101589 0.7275106562 0 2.4042682482 -1.2290322329 1.7313663335 0 -1.656412629 0.1489004796 -2.1130817295 0 -2.3485733037 0.4347086747 -1.4804007333 0 0.9247257018 -2.9407277444 -0.1910293099 0 0.2442194861 -3.5453270616 0.1202324205 0 -1.3228816908 0.9803723482 -2.5046599413 0 1.5865921926 -2.8623800697 0.5338848936 0 -3.0357102497 1.1604635111 0.0646371159 0 -2.2096420139 1.4837588101 0.4534662231 0 -0.2695816002 2.5044111176 -2.3718876819 0 -0.3866497681 3.4307131735 -2.6000331872 0 2.6582429243 -2.1674846222 1.736577305 0 2.7713956046 -2.4165285461 2.6580794866 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2314,.3048,.6678;1.5172,.2968,1.2117;-.6915,-.2606,1.5406;-.1717,1.6186,.3239;.2648,-.4742,-.6254;.4709,-1.4562,-.519;-.5353,-.2892,-1.2698;-.0251,2.4749,-1.4348;-3.3982,.5636,.7275;2.4043,-1.229,1.7314;-1.6564,.1489,-2.1131;-2.3486,.4347,-1.4804;.9247,-2.9407,-.191;.2442,-3.5453,.1202;-1.3229,.9804,-2.5047;1.5866,-2.8624,.5339;-3.0357,1.1605,.0646;-2.2096,1.4838,.4535;-.2696,2.5044,-2.3719;-.3866,3.4307,-2.6;2.6582,-2.1675,1.7366;2.7714,-2.4165,2.6581; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF82 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 678.3264158015 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) -0.0217732852 0.000000 1.396173 0.000000 1.390398 2.301590 0.000000 1.416623 2.321116 2.298267 0.000000 1.510080 2.353297 2.377389 2.339164 0.000000 2.137025 2.676402 2.650040 3.252362 1.009008 0.000000 2.166722 3.273213 2.814865 2.512330 1.043845 1.714064 0.000000 3.032500 3.758525 4.096390 1.961594 3.071882 4.066734 2.815676 0.000000 3.639305 4.946425 2.943962 3.418545 4.040497 4.539156 3.593435 4.439258 0.000000 2.864497 1.839904 3.249318 4.089687 3.271297 2.975475 4.304774 5.444757 6.155522 0.000000 3.364697 4.598685 3.801098 3.209881 2.508503 3.105337 1.469703 2.920901 3.357816 5.759133 0.000000 3.359704 4.712814 3.515104 3.065276 2.896034 3.528385 1.963765 3.092440 2.448122 5.972687 0.980336 0.000000 3.428068 3.577789 3.576852 4.717497 2.589945 1.586598 3.213377 5.637208 5.640229 2.968931 4.461206 4.875504 0.000000 3.888869 4.192143 3.698980 5.184650 3.160398 2.196460 3.625175 6.223649 5.524464 3.553419 4.716716 5.012513 0.962036 0.000000 3.596733 4.727013 4.278206 3.119838 2.858008 3.619060 1.938338 2.250013 3.863645 6.059458 0.977713 1.548838 5.077367 5.461485 0.000000 3.447536 3.231867 3.601732 4.818180 2.965527 2.080998 3.791660 5.912675 6.051736 2.184120 5.156678 5.514859 0.984737 1.561887 5.697766 0.000000 3.430697 4.773942 3.113404 2.911982 3.747255 4.414081 3.183425 3.611105 0.962843 6.170984 2.769148 1.840114 5.707030 5.736331 3.093138 6.145661 0.000000 2.719261 3.984091 2.555286 2.046498 3.334768 4.095671 2.986026 3.052919 1.527924 5.502766 2.945349 2.204461 5.460377 5.605728 3.128938 5.771203 0.968554 0.000000 3.785358 4.572538 4.809490 2.839298 3.493994 4.434872 3.014921 0.968913 4.812641 6.158309 2.745671 3.066044 5.985988 6.563077 1.857354 6.378977 3.923559 3.576058 0.000000 4.564213 5.289154 5.555533 3.446658 4.424029 5.380351 3.953445 1.549867 5.325649 6.947192 3.552424 3.752168 6.936733 7.514185 2.624842 7.301928 4.389991 4.054355 0.961140 0.000000 3.625493 2.765936 3.859457 4.933420 3.764917 3.221457 4.771232 6.229728 6.719981 0.972226 6.229106 6.495273 2.705301 3.215358 6.614110 1.754361 6.803802 6.218863 6.875918 7.708267 0.000000 4.221208 3.320752 4.229466 5.512930 4.564735 4.038324 5.557660 6.964045 7.118482 1.550396 6.996491 7.174305 3.435461 3.755193 7.413226 2.472801 7.296800 6.699500 7.665752 8.474151 0.961245 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:-.2776,-.7307,.128;-1.3114,-1.4394,-.487;-.4815,-.6252,1.4993;.9793,-1.3319,-.1282;-.2178,.6443,-.4934;-1.031,1.2173,-.3244;.6817,1.1532,-.3467;2.2469,-.8559,-1.5475;2.0698,.0784,2.7887;-3.0805,-.9374,-.4258;2.0316,1.7005,-.1511;2.351,1.2879,.6789;-2.4227,1.9359,-.0712;-2.5443,2.3606,.7834;2.5483,1.2643,-.8572;-3.1033,1.227,-.1342;2.5394,-.0249,1.9545;2.0712,-.7395,1.4981;2.8404,-.2064,-1.9533;3.6185,-.6869,-2.249;-3.8484,-.3442,-.3663;-4.498,-.7899,.1845; 1.2205844 0.5218489 0.5099918 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= 4.40D-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 -783.550600413881 -783.588275252968 -0.037674839087 -783.588476427914 -0.000201174945 -783.588772624540 -0.000296196626 -783.588791753795 -0.000019129255 -783.588792914490 -0.000001160695 -783.588792996155 -0.000000081664 -783.588793007706 -0.000000011551 -783.588793007755 -0.000000000049 -783.588793007853 -0.000000000098 -783.588793008 10 7.810531976467e+02 -3.216211685353e+03 9.732650521826e+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. PT2168.200S Fri Sep 30 03:28:44 2022 -24.66171 -24.65486 -24.64402 -19.17118 -19.15260 -19.14785 -19.14563 -19.14514 -19.14014 -6.86620 -1.21075 -1.17184 -1.16126 -1.07230 -1.04473 -1.03866 -1.03340 -1.03037 -1.02108 -0.60194 -0.59584 -0.57118 -0.56430 -0.55745 -0.55395 -0.54473 -0.53033 -0.51001 -0.50675 -0.44942 -0.44193 -0.43433 -0.42602 -0.42074 -0.41497 -0.41109 -0.40351 -0.39916 -0.38984 -0.38022 -0.36928 -0.35295 -0.34603 -0.33957 -0.33900 -0.33233 -0.01687 -0.00284 0.01632 0.02446 0.05461 0.05945 0.07738 0.08889 0.10314 0.11331 0.11666 0.12665 0.12883 0.14184 0.14332 0.14755 0.15371 0.15750 0.16758 0.17148 0.17650 0.18242 0.18854 0.19651 0.20234 0.21003 0.21884 0.22527 0.23139 0.23555 0.23732 0.24263 0.25026 0.25702 0.26433 0.27445 0.27834 0.28763 0.29014 0.29470 0.30796 0.31405 0.31749 0.33425 0.34320 0.35069 0.35860 0.37262 0.37943 0.38811 0.39195 0.40403 0.42684 0.43066 0.44749 0.46778 0.46885 0.47290 0.48119 0.49104 0.50173 0.50633 0.50940 0.52054 0.52872 0.53953 0.54313 0.55088 0.56688 0.57421 0.58027 0.61784 0.62515 0.63409 0.64432 0.65806 0.66520 0.68274 0.69666 0.69951 0.71121 0.73413 0.74055 0.75635 0.76862 0.77811 0.78348 0.80247 0.81123 0.82270 0.83590 0.84219 0.84993 0.85728 0.86810 0.88033 0.88746 0.89757 0.90288 0.91593 0.92942 0.94490 0.95969 0.96156 0.97784 0.98466 0.98967 1.00806 1.02240 1.03596 1.03999 1.05193 1.05999 1.06435 1.07238 1.08913 1.10065 1.10621 1.11624 1.11972 1.13708 1.14432 1.15249 1.15916 1.17031 1.17896 1.18411 1.19028 1.20596 1.22871 1.23424 1.23597 1.24383 1.25623 1.26142 1.28747 1.29699 1.30560 1.31117 1.31942 1.32996 1.33889 1.34867 1.35679 1.36395 1.37229 1.37644 1.39159 1.40586 1.42244 1.43542 1.44732 1.45561 1.46439 1.48551 1.49405 1.49740 1.52051 1.53077 1.54273 1.54819 1.56334 1.56686 1.57934 1.59089 1.61689 1.62424 1.64104 1.65332 1.67748 1.68542 1.70384 1.72696 1.73897 1.74853 1.76409 1.77999 1.80948 1.81879 1.82430 1.85032 1.87290 1.90287 1.97576 1.98021 2.00984 2.04709 2.05794 2.10188 2.11260 2.15172 2.16642 2.16862 2.21788 2.22184 2.31152 2.32557 2.33629 2.40880 2.52009 2.55635 2.60485 2.64201 2.68345 2.69194 2.71195 2.73126 2.73873 2.76208 2.76473 2.78255 2.79351 2.83464 2.85045 2.86146 2.90323 2.97372 3.06189 3.09133 3.12136 3.13829 3.15873 3.17436 3.21351 3.23642 3.26364 3.27909 3.29154 3.31106 3.31929 3.34060 3.35296 3.36046 3.37816 3.38918 3.40598 3.41499 3.42217 3.43644 3.43803 3.44463 3.47183 3.48273 3.49864 3.51243 3.52220 3.56628 3.62958 3.66279 3.68410 3.71469 3.72249 3.75414 3.76862 3.81320 3.85216 3.97897 3.98816 3.99607 4.02943 4.05644 4.08406 4.09958 4.13710 4.14308 4.17316 4.19932 4.24473 4.27264 4.29434 4.30032 4.30686 4.33319 4.35084 4.43179 4.56849 4.59882 4.60919 4.61522 4.64676 4.65620 4.67016 4.68069 4.70003 4.71659 4.72617 4.73600 4.75294 4.76887 4.77771 4.79078 4.79901 4.80906 4.82123 4.87231 4.88504 4.90222 4.92918 4.96265 4.97263 4.99679 5.04019 5.05702 5.05808 5.07087 5.07406 5.09315 5.10888 5.11298 5.13265 5.14352 5.14726 5.16556 5.17264 5.17815 5.21523 5.23841 5.24725 5.25810 5.26756 5.27736 5.28921 5.29802 5.30847 5.31228 5.36560 5.38093 5.41058 5.41173 5.42653 5.44723 5.45407 5.45936 5.48706 5.49148 5.54296 5.54733 5.57724 5.58878 5.59671 5.62172 5.63392 5.64853 5.67313 5.69301 5.72243 5.73955 5.74627 5.75542 5.77795 5.78933 5.79770 5.85882 5.92955 6.07813 6.41105 6.46515 6.49749 6.54748 6.56546 6.60490 6.64042 6.64485 6.65477 6.65871 6.67228 6.71860 6.72373 6.73542 6.75547 6.78504 6.86579 6.89864 6.91466 6.93169 6.94979 6.95692 6.97481 7.00269 7.00726 7.01556 7.02721 7.04039 7.04560 7.07226 7.10600 7.15457 7.17645 7.22740 7.34558 7.36339 7.42192 7.45475 7.47919 7.64793 8.02956 8.04833 14.32802 14.33410 14.36149 14.36792 14.37458 14.38808 14.40240 14.40513 14.41452 14.41706 14.43121 14.44001 14.44324 14.45204 14.45598 14.46177 14.48383 14.57683 14.64765 14.65259 14.66107 14.66188 14.69183 14.79934 14.92325 15.03251 15.05123 15.06547 15.07607 15.08188 16.02323 19.33476 19.34486 19.37015 19.37498 19.38227 19.39878 19.40357 19.42805 19.45602 19.46426 19.49821 19.57502 19.59542 19.61061 19.63139 49.97424 49.98193 49.98745 50.00347 50.05018 50.11182 66.98709 67.06872 67.07768 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 1.102470 -0.433671 -0.372698 -0.405100 -1.076832 0.619987 0.619742 0.325302 0.241583 0.351690 -0.700623 0.361398 -0.669721 0.228020 0.340004 0.426682 -0.557222 0.298868 -0.575581 0.245081 -0.607360 0.237981 -0.00000 -0.6357 -0.0269 1.8912 1.9954 -46.9531 -61.9695 -58.4249 -4.1315 -10.6692 5.8953 8.8294 -6.1870 -2.6424 -4.1315 -10.6692 5.8953 -33.1733 -9.5455 20.2921 -9.9941 -28.6894 1.0312 15.8649 -1.0765 9.6533 2.5037 -1412.5406 -518.5764 -413.5765 20.8014 -257.3010 -28.8299 26.4319 6.3037 24.6145 -340.8310 -339.2327 -146.6616 47.5541 -34.7213 -22.3982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF82 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.588793 RMSD=2.869e-09 Dipole=-0.3966864,-0.3492847,0.5804553 Quadrupole=-5.390015,7.4876651,-2.0976501,0.5431008,1.9032058,-8.7718809 PG=C01 [X(B1F3H12O6)] 0 0.2313522324 0.3047791473 0.667787084 0 1.5171900502 0.2968440156 1.2117134277 0 -0.6915125841 -0.2606157432 1.5406300552 0 -0.1717045371 1.6185976493 0.3239175424 0 0.2648278151 -0.4742206174 -0.6254185363 0 0.4709346368 -1.45620266 -0.5189814799 0 -0.5353135476 -0.2892307241 -1.2697521601 0 -0.0250599245 2.4749022767 -1.4348008688 0 -3.3982453686 0.5636101589 0.7275106562 0 2.4042682482 -1.2290322329 1.7313663335 0 -1.656412629 0.1489004796 -2.1130817295 0 -2.3485733037 0.4347086747 -1.4804007333 0 0.9247257018 -2.9407277444 -0.1910293099 0 0.2442194861 -3.5453270616 0.1202324205 0 -1.3228816908 0.9803723482 -2.5046599413 0 1.5865921926 -2.8623800697 0.5338848936 0 -3.0357102497 1.1604635111 0.0646371159 0 -2.2096420139 1.4837588101 0.4534662231 0 -0.2695816002 2.5044111176 -2.3718876819 0 -0.3866497681 3.4307131735 -2.6000331872 0 2.6582429243 -2.1674846222 1.736577305 0 2.7713956046 -2.4165285461 2.6580794866