Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF94 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3853;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3051;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6252;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1092,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237504/Gau-27626.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237504/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF94 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 16 17 19 21 2 3 4 5 6 7 19 11 19 17 21 12 15 17 14 16 20 21 18 20 22 1.3844 1.3904 1.3947 1.5088 1.0307 1.0413 1.5022 1.4659 0.964 0.964 0.9634 0.9904 0.9639 1.6976 0.9637 0.9825 1.7385 1.77 0.9633 0.9874 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 12 6 6 8 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 20 20 12 18 18 8 20 20 16 22 22 111.0024 109.9075 107.5941 110.4569 107.456 110.3558 115.2731 115.4743 106.1849 105.2029 107.5103 105.1325 103.9617 99.3661 92.5825 104.5207 104.2394 106.2419 108.0698 100.3028 105.315 100.8439 103.7655 99.2612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 13 5 5 11 13 13 6 7 12 16 20 6 7 12 16 20 19 11 17 21 19 19 11 17 21 19 12 8 4 1 1 12 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.4153 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 175.3495 177.6577 172.0694 169.0182 182.1701 178.9826 182.7127 188.0824 177.4638 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 14 14 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 8 6 8 10 22 10 22 161.1596 -74.3431 41.5648 166.0622 -78.9291 45.5682 -105.7423 5.6095 22.1995 133.5513 163.132 53.8432 35.4903 -73.7985 16.6064 126.3266 -96.2689 13.4514 6.3132 -104.8257 -97.8455 151.0156 -138.2491 -33.1873 -39.6316 65.4302 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 456 302 668.5684561181 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= 2.53D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00262 0.00407 0.00462 0.00553 0.00732 0.00803 0.01410 0.01815 0.02040 0.02124 0.02414 0.02696 0.03462 0.03634 0.04102 0.04527 0.04802 0.05423 0.06223 0.06649 0.06899 0.07173 0.07735 0.08332 0.09349 0.10288 0.10394 0.10868 0.11166 0.11805 0.11957 0.12860 0.13053 0.14875 0.16121 0.17679 0.20912 0.22336 0.25761 0.25978 0.31372 0.35307 0.39356 0.43445 0.44412 0.47117 0.49303 0.50397 0.50677 0.52148 0.54623 0.54642 0.54742 0.54819 0.55498 0.55951 0.57988 1.04745 1.41944 -1.97694001e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.62948 2.65867 2.66959 2.84049 1.92903 1.94828 2.94781 2.87393 1.82666 1.83970 1.82506 1.86906 1.82588 3.30003 1.83452 1.85420 3.55886 3.49887 1.82452 1.85268 1.83472 1.94223 1.91995 1.89363 1.91747 1.87558 1.91420 1.98563 1.98316 1.83724 1.81044 1.91003 1.84427 1.79541 1.73891 1.48296 1.86170 1.83564 1.95626 1.90618 1.70139 1.83919 1.87026 1.82490 1.65739 3.03602 3.02131 3.10511 2.79809 2.83180 3.21437 3.09713 3.26349 3.19551 3.10959 2.78654 -1.39453 0.68467 2.78678 -1.39910 0.70302 -1.63620 0.31408 0.51181 2.46208 2.81847 0.93201 0.68201 -1.20445 0.52260 2.53310 -1.48130 0.52920 -0.03756 -1.94964 -1.82730 2.54380 -2.38234 -0.55455 -0.64863 1.17917 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 0.00007 0.00023 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00019 -0.00037 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00006 0.00001 -0.00011 0.00014 0.00000 -0.00001 -0.00006 -0.00007 -0.00007 -0.00003 -0.00006 0.00002 0.00004 0.00000 -0.00016 -0.00000 0.00013 -0.00003 -0.00006 0.00010 0.00006 -0.00011 -0.00000 0.00000 -0.00013 0.00009 -0.00007 -0.00003 0.00004 -0.00002 0.00005 -0.00001 0.00006 0.00009 0.00010 0.00013 0.00013 0.00008 0.00006 -0.00000 -0.00002 -0.00020 -0.00032 -0.00034 -0.00046 -0.00001 -0.00003 -0.00000 -0.00002 0.00017 0.00020 0.00010 0.00013 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00003 -0.00014 0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00007 -0.00000 -0.00002 0.00007 -0.00010 -0.00004 -0.00003 0.00003 -0.00002 -0.00010 0.00000 -0.00008 0.00001 -0.00006 -0.00001 -0.00005 -0.00000 -0.00000 -0.00004 -0.00001 -0.00006 0.00001 0.00010 -0.00007 -0.00009 0.00006 0.00024 0.00008 0.00005 0.00007 0.00004 0.00006 0.00006 0.00009 -0.00014 -0.00020 -0.00009 -0.00015 -0.00014 -0.00011 -0.00017 -0.00013 0.00003 -0.00008 0.00014 0.00004 0.00009 0.00010 0.00012 0.00013 0.00011 0.00010 0.00013 0.00012 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00010 -0.00007 0.00033 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00016 -0.00030 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00008 0.00006 -0.00001 -0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00009 -0.00017 -0.00003 -0.00014 0.00002 -0.00002 -0.00001 -0.00020 -0.00001 0.00013 -0.00007 -0.00007 0.00004 0.00007 -0.00001 -0.00007 -0.00008 -0.00007 0.00033 0.00001 0.00002 0.00011 0.00002 0.00011 0.00005 0.00015 -0.00004 -0.00010 0.00004 -0.00002 -0.00006 -0.00005 -0.00017 -0.00015 -0.00018 -0.00040 -0.00021 -0.00043 0.00008 0.00007 0.00012 0.00011 0.00028 0.00030 0.00023 0.00025 2.62944 2.65870 2.66959 2.84045 1.92904 1.94818 2.94774 2.87426 1.82666 1.83971 1.82506 1.86907 1.82588 3.30000 1.83451 1.85422 3.55902 3.49857 1.82452 1.85267 1.83473 1.94222 1.91996 1.89366 1.91746 1.87557 1.91419 1.98571 1.98322 1.83723 1.81041 1.91007 1.84423 1.79537 1.73887 1.48287 1.86153 1.83561 1.95612 1.90621 1.70137 1.83919 1.87006 1.82489 1.65753 3.03595 3.02125 3.10516 2.79816 2.83178 3.21430 3.09704 3.26342 3.19585 3.10960 2.78656 -1.39442 0.68469 2.78690 -1.39905 0.70316 -1.63624 0.31397 0.51185 2.46206 2.81840 0.93196 0.68184 -1.20461 0.52243 2.53271 -1.48151 0.52877 -0.03748 -1.94956 -1.82718 2.54392 -2.38206 -0.55425 -0.64840 1.17941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001584 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.611359e-09 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 13 16 17 19 21 2 3 4 5 6 7 19 11 19 17 21 12 15 17 14 16 20 21 18 20 22 1.3915 1.4069 1.4127 1.5031 1.0208 1.031 1.5599 1.5208 0.9666 0.9735 0.9658 0.9891 0.9662 1.7463 0.9708 0.9812 1.8833 1.8515 0.9655 0.9804 0.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 12 6 6 8 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 20 20 12 18 18 8 20 20 16 22 22 111.2817 110.0049 108.4972 109.8632 107.4628 109.6758 113.7684 113.6266 105.266 103.7308 109.4366 105.6687 102.8693 99.632 84.9674 106.6676 105.1746 112.0857 109.2162 97.4827 105.3781 107.1581 104.5593 94.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 13 5 5 11 13 6 7 12 16 20 6 7 12 16 19 11 17 21 19 19 11 17 21 12 8 4 1 1 12 8 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1086 177.9099 160.3189 162.2501 184.17 177.4524 186.9843 183.0895 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 14 14 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 8 6 8 10 22 10 159.6568 -79.9008 39.2285 159.6709 -80.1625 40.2799 -93.7472 17.9952 29.3244 141.0668 161.4862 53.4 39.0762 -69.01 29.9428 145.1362 -84.8724 30.3209 -2.1518 -111.706 -104.6967 145.7491 -136.4983 -31.7736 -37.1635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215691820 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.66,.189,.0999;2.9059,.3597,-.479;1.7745,-.3287,1.3852;.9765,1.4045,.1231;.9063,-.8213,-.7295;.1033,-1.265,-.2598;.5517,-.4741,-1.6448;-1.6672,-2.2384,-.3052;-2.6753,.1021,-1.326;-1.2081,-.8623,3.5874;-.0578,-.0237,-2.8996;-1.0275,.0403,-2.7091;-2.1184,.5969,1.0828;-1.4477,1.1159,.6253;.2291,.8838,-3.052;-1.7625,.4996,1.9934;-2.6711,.1093,-2.29;-2.9713,.9948,-2.5217;-1.1297,-1.8319,.3842;-1.6017,-.999,.6259;-.9405,.0589,3.4977;-.0362,.0041,3.17; 0.000000 1.384436 0.000000 1.390365 2.286821 0.000000 1.394709 2.275263 2.287751 0.000000 1.508827 2.335816 2.338430 2.384488 0.000000 2.160259 3.246940 2.525002 2.834582 1.030678 0.000000 2.170774 2.756263 3.270734 2.614386 1.041264 1.656748 0.000000 4.138402 5.262510 4.283609 4.521351 2.968362 2.020932 3.135420 0.000000 4.564604 5.651020 5.228445 4.138982 3.746549 3.275057 3.293524 2.745213 0.000000 4.636098 5.912188 3.745637 4.681009 4.807029 4.084442 5.533862 4.154059 5.217608 0.000000 3.463165 3.845820 4.670168 3.499438 2.505088 2.921544 1.465917 3.771791 3.056742 6.641370 0.000000 3.890417 4.532928 4.974995 3.727983 2.898441 2.996855 1.972594 3.373455 2.152197 6.363345 0.990352 0.000000 3.925408 5.266830 4.012800 3.339386 3.800608 3.194512 3.964423 3.188849 2.521340 3.038171 4.526725 3.984738 0.000000 3.285244 4.554672 3.612014 2.492352 3.336079 2.976127 3.417466 3.487871 2.518367 3.569978 3.956688 3.528621 0.963676 0.000000 3.530603 3.749766 4.852599 3.303163 2.959789 3.525533 1.981962 4.570458 3.467824 7.013972 0.963857 1.551837 4.763400 4.048183 0.000000 3.923694 5.284576 3.683215 3.437874 4.035040 3.416402 4.420484 3.576180 3.465479 2.168554 5.207881 4.781687 0.982518 1.533265 5.437892 0.000000 4.947411 5.869100 5.784676 4.561286 4.012423 3.702353 3.338158 3.234010 0.964048 6.134122 2.686819 1.697611 3.452394 3.317958 3.097089 4.396081 0.000000 5.382518 6.254462 6.287943 4.769434 4.641836 4.435733 3.916430 4.131244 1.521266 6.624038 3.109499 2.173631 3.725333 3.498474 3.245975 4.700271 0.963324 0.000000 3.456495 4.672794 3.419927 3.870204 2.531226 1.502158 2.964442 0.964026 3.009019 3.347616 3.899053 3.617192 2.713808 2.974753 4.585776 2.902761 3.646326 4.452681 0.000000 3.510911 4.835862 3.524825 3.560365 2.856334 1.939604 3.173113 1.551518 2.484865 2.990682 3.970383 3.539960 1.738542 2.120499 4.519217 2.035142 3.297562 3.969619 0.987430 0.000000 4.280753 5.540779 3.461803 4.107786 4.696266 4.118415 5.381181 4.501959 5.126352 0.963417 6.458537 6.207444 2.740202 3.102537 6.704329 1.769981 6.041135 6.421324 3.647614 3.131139 0.000000 3.512368 4.700847 2.564120 3.502922 4.095787 3.659717 4.874124 4.445834 5.214213 1.515938 6.069751 5.962159 3.007192 3.115141 6.289512 2.147063 6.063432 6.480081 3.511014 3.151115 0.963420 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:-.7158,1.5434,-.0972;-.6409,2.9247,-.1541;-1.9493,1.1311,.3944;-.4902,1.003,-1.363;.3391,1.069,.8717;.2029,.1154,1.2383;1.3189,1.1082,.5215;.9063,-1.5868,2.0699;2.216,-1.9483,-.3155;-2.8861,-2.4875,.6338;2.7079,1.0455,.0571;2.89,.0829,-.0881;-.2301,-2.2828,-.8271;-.0565,-1.4499,-1.2796;2.7384,1.4425,-.8207;-1.2073,-2.2983,-.7257;3.1097,-1.5873,-.2973;3.4316,-1.7061,-1.1974;.0647,-1.3107,1.6894;.011,-1.7678,.8158;-2.9068,-2.1305,-.2607;-2.9374,-1.177,-.1263; 0.7917261 0.7441435 0.4705003 -24.64581 -24.64444 -24.64355 -19.15419 -19.14285 -19.13942 -19.13830 -19.13770 -19.12735 -6.86038 -1.20663 -1.16123 -1.15923 -1.05894 -1.03696 -1.03387 -1.02691 -1.01733 -1.00943 -0.58785 -0.57350 -0.54775 -0.54456 -0.54433 -0.54062 -0.53280 -0.53063 -0.50824 -0.49913 -0.44145 -0.42874 -0.42415 -0.41844 -0.41759 -0.40880 -0.40585 -0.40143 -0.39088 -0.38800 -0.37117 -0.36522 -0.33905 -0.33603 -0.33526 -0.33313 -0.32485 -0.00896 0.01787 0.02310 0.03396 0.05645 0.07067 0.07729 0.08026 0.11371 0.11671 0.12680 0.13267 0.14222 0.14509 0.15708 0.15746 0.16047 0.16501 0.17338 0.18561 0.18925 0.19941 0.20374 0.21040 0.22003 0.22646 0.23721 0.23838 0.24768 0.25531 0.25905 0.26382 0.26915 0.27582 0.27843 0.28635 0.28750 0.29284 0.29786 0.30516 0.31777 0.32449 0.33772 0.34522 0.35182 0.36562 0.37424 0.39106 0.39543 0.41508 0.42238 0.43801 0.44599 0.48168 0.48731 0.50295 0.51455 0.52149 0.53174 0.53649 0.55384 0.56523 0.57304 0.58614 0.60136 0.60395 0.62535 0.64330 0.66217 0.68867 0.71135 0.75815 0.90191 0.92779 0.95024 0.95335 0.96125 0.96451 0.98325 0.99099 1.00236 1.01347 1.02701 1.04051 1.04274 1.07482 1.08230 1.09120 1.09441 1.11549 1.13664 1.17333 1.21988 1.24086 1.25005 1.27213 1.28769 1.29857 1.30552 1.31621 1.32947 1.34198 1.36091 1.36893 1.37403 1.37925 1.38575 1.39803 1.40349 1.41968 1.42471 1.42934 1.45239 1.47408 1.48255 1.50886 1.51594 1.53389 1.54411 1.56664 1.58092 1.60532 1.62923 1.63625 1.66174 1.66776 1.68051 1.69818 1.75169 1.75685 1.77317 1.82803 1.83775 1.96930 1.97767 1.98928 1.99653 2.01329 2.01522 2.02867 2.05973 2.10761 2.12855 2.17152 2.27575 2.30540 2.32849 2.34334 2.35291 2.38595 2.42273 2.47401 2.60384 2.61001 2.63323 2.65331 2.66804 2.70247 2.71339 2.76752 2.78116 2.78763 2.85579 2.91726 3.08753 3.09366 3.09574 3.10819 3.13079 3.13380 3.14273 3.15694 3.17761 3.19763 3.23363 3.29005 3.29660 3.30860 3.31681 3.32416 3.35485 3.45930 3.60353 3.66005 3.69297 3.70409 3.73152 3.77497 3.78859 3.80232 3.80487 3.80543 3.83148 3.83816 3.87896 3.88748 3.89116 3.90864 3.92697 3.93930 3.94059 3.97073 3.98119 4.10122 4.26323 4.27748 4.39775 4.64682 4.65658 4.97133 4.99312 4.99820 5.01533 5.04331 5.10854 5.35188 5.36705 5.38383 5.40189 5.42754 5.58448 5.60167 5.60875 5.66357 5.66686 5.67632 5.80344 6.29708 6.30646 6.32669 6.38484 6.40141 6.42615 6.43978 6.58414 6.60019 14.56772 49.87013 49.87800 49.88586 49.91900 49.95470 49.96355 66.82511 66.83810 66.84139 1-A. 6.0790 -6.9675 -0.4541 9.2578 -59.0785 -76.1943 -59.8694 1.7160 -13.1653 -6.0805 5.9689 -11.1469 5.1780 1.7160 -13.1653 -6.0805 14.2635 -27.8165 -2.2072 18.6377 -9.1749 -23.5273 22.1323 -8.0975 12.7566 12.4589 -1321.3193 -1285.5114 -301.4644 -40.0275 -183.3189 23.0819 -60.7370 -8.4757 -7.8249 -413.6340 -207.7651 -236.3232 -33.4431 -62.6088 -23.6329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1446;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; 0.000000 1.391459 0.000000 1.406907 2.310113 0.000000 1.412685 2.297121 2.307745 0.000000 1.503122 2.350030 2.346909 2.384317 0.000000 2.130313 3.236742 2.488336 2.816128 1.020797 0.000000 2.136459 2.784853 3.246440 2.542838 1.030984 1.630695 0.000000 4.150473 5.319606 4.260639 4.492387 3.030144 2.088127 3.172403 0.000000 4.317643 5.496169 4.884458 3.703070 3.752810 3.302532 3.354518 2.917107 0.000000 4.314243 5.550213 3.317138 4.413157 4.594642 3.926940 5.306115 4.124668 4.820556 0.000000 3.465874 3.954275 4.668169 3.391704 2.546790 2.918949 1.520820 3.757714 3.133594 6.413724 0.000000 3.789003 4.539823 4.848544 3.487469 2.901336 2.971167 2.001303 3.359657 2.229921 6.076614 0.989066 0.000000 3.598428 4.918188 3.734180 2.873656 3.630714 3.154135 3.696839 3.339707 1.926477 3.232383 4.142275 3.527729 0.000000 2.842471 4.083991 3.213058 1.939362 3.084866 2.871436 3.117097 3.628079 2.205921 3.597001 3.627701 3.181217 0.970784 0.000000 3.585761 3.875896 4.907857 3.273410 3.034572 3.575304 2.055338 4.614067 3.539234 6.851466 0.966215 1.558209 4.411658 3.760070 0.000000 3.646436 4.992255 3.409575 3.088798 3.873867 3.334639 4.179768 3.589474 2.842177 2.327208 4.880126 4.361300 0.981200 1.526265 5.172160 0.000000 4.730206 5.778026 5.467826 4.203441 3.954389 3.599989 3.345224 3.113187 0.973528 5.685241 2.730483 1.746300 2.876538 3.010005 3.185600 3.790995 0.000000 5.401755 6.390179 6.196418 4.680568 4.763692 4.495171 4.085296 4.055449 1.540134 6.350799 3.253819 2.291206 3.325130 3.452731 3.487026 4.284942 0.965494 0.000000 3.451261 4.699973 3.379900 3.834722 2.575702 1.559916 2.968545 0.966626 2.979191 3.275021 3.860455 3.538289 2.832477 3.057098 4.613442 2.899086 3.411490 4.335455 0.000000 3.432978 4.779917 3.427361 3.446356 2.832581 1.947519 3.087406 1.548600 2.251597 3.004394 3.811609 3.317669 1.883266 2.258520 4.443813 2.045787 2.896752 3.734682 0.980395 0.000000 3.818706 5.033507 2.906577 3.713526 4.350919 3.843379 5.013830 4.385152 4.577470 0.965778 6.091118 5.778476 2.794086 2.997090 6.406431 1.851521 5.477661 6.072456 3.489551 3.050619 0.000000 2.964999 4.127604 1.944480 3.091159 3.606434 3.230867 4.363371 4.187597 4.580449 1.531922 5.575792 5.408027 2.927650 2.853751 5.877773 2.163727 5.402281 6.063567 3.232486 2.953891 0.970893 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:-1.2332,1.0582,-.0879;-1.808,2.32,-.2052;-2.1741,.1069,.3469;-.6853,.6597,-1.3275;-.1462,1.1238,.9482;.1056,.2147,1.3384;.7371,1.522,.5958;1.4645,-1.1212,2.1921;2.4705,-1.1132,-.546;-1.7369,-3.1721,.5929;2.1153,1.9323,.1009;2.5557,1.0715,-.1075;.7332,-1.8168,-.9914;.393,-.9512,-1.2699;2.0296,2.3929,-.7441;-.086,-2.3263,-.8125;3.216,-.532,-.3133;3.8198,-.5823,-1.065;.5986,-1.2009,1.77;.7782,-1.5527,.8727;-1.8083,-2.7133,-.254;-2.0277,-1.7975,-.0177; 0.8956958 0.7694527 0.5280428 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= 2.10D-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 2.39164650e+00 -2.74122732e+00 -1.78649539e-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 -0.004904939 -0.006073714 -0.003864625 0.010128715 0.001611626 -0.005081671 -0.001078343 -0.003362549 0.009090746 -0.006634802 0.007053153 0.000194943 -0.000775047 -0.001087420 -0.000414726 0.003030761 0.001974286 -0.000720801 0.002150744 -0.000681481 0.004111786 -0.001308609 -0.001726937 -0.001578872 -0.000058853 -0.000781831 0.004700700 -0.001545313 -0.002942473 0.001339082 -0.000505131 -0.000813340 -0.002681553 -0.000238777 -0.000088017 -0.000358874 -0.002108816 -0.001052372 -0.001231746 0.002171452 0.002408490 -0.002104099 0.001377827 0.002422229 -0.001128016 0.000057458 0.000221886 0.001194938 0.000331280 -0.001902772 -0.001035406 -0.001667444 0.002684249 -0.001436770 -0.000553723 -0.001351821 0.001565623 -0.001227401 0.001155364 0.000246060 -0.001465907 0.001984529 0.000882708 0.004824865 0.000348914 -0.001689426 0.010128715 0.002950092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588307469477 -783.588307923255 -0.000000453778 -783.588307919201 0.000000004054 -783.588307931347 -0.000000012146 -783.588307931419 -0.000000000072 -783.588307931432 -0.000000000013 -783.588307931 6 7.810496183431e+02 -3.231591662154e+03 9.801286873246e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT28153.700S Wed Oct 12 16:08:00 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 0.951201 -0.411878 -0.446960 -0.410760 -0.953338 0.605491 0.583400 0.321899 0.343002 0.306866 -0.757158 0.468085 -0.723806 0.308564 0.326921 0.431536 -0.635197 0.314249 -0.726480 0.393999 -0.604040 0.314402 -0.00000 -24.65809 -24.65524 -24.65070 -19.16991 -19.14196 -19.13831 -19.13409 -19.13288 -19.12816 -6.87476 -1.21264 -1.16997 -1.16633 -1.07079 -1.03211 -1.02991 -1.02211 -1.01572 -1.00921 -0.59795 -0.58240 -0.54850 -0.54796 -0.54612 -0.54104 -0.53627 -0.52327 -0.51316 -0.50466 -0.44468 -0.43563 -0.43138 -0.42242 -0.41498 -0.41331 -0.40574 -0.40314 -0.39538 -0.38797 -0.37969 -0.37511 -0.34059 -0.33848 -0.33351 -0.33046 -0.32383 -0.00581 0.02173 0.02470 0.03478 0.06131 0.07121 0.07967 0.08766 0.11371 0.11906 0.13529 0.14026 0.14802 0.15250 0.15788 0.15846 0.16309 0.17569 0.17662 0.18990 0.19564 0.20166 0.20655 0.21294 0.21478 0.22238 0.23645 0.24073 0.24912 0.25156 0.25769 0.26501 0.27120 0.27155 0.27726 0.28214 0.28595 0.29120 0.30047 0.30662 0.31442 0.32087 0.33177 0.34046 0.35128 0.36630 0.37293 0.38170 0.41790 0.42342 0.42950 0.44118 0.46663 0.48376 0.49364 0.50786 0.51637 0.52635 0.53453 0.54803 0.56661 0.57115 0.58078 0.58891 0.59185 0.60391 0.63071 0.64677 0.66302 0.68601 0.72708 0.75887 0.91270 0.93708 0.94589 0.95565 0.97011 0.97139 0.99406 1.00168 1.00525 1.02142 1.04718 1.05995 1.07033 1.08177 1.08994 1.09918 1.11142 1.11856 1.13640 1.16896 1.23193 1.24500 1.25968 1.26968 1.27256 1.29460 1.30134 1.30755 1.31372 1.33287 1.35763 1.36259 1.36763 1.36806 1.38321 1.39350 1.40993 1.41311 1.42427 1.43743 1.44902 1.46751 1.47999 1.50254 1.50633 1.52320 1.54859 1.56327 1.60200 1.62331 1.63301 1.63677 1.66484 1.67142 1.70495 1.71478 1.74736 1.76675 1.78182 1.80864 1.82488 1.97713 1.99277 2.00087 2.02139 2.03011 2.03923 2.06166 2.11404 2.17134 2.20151 2.22145 2.26102 2.28320 2.31947 2.32873 2.36233 2.39033 2.42504 2.45046 2.56503 2.57837 2.63250 2.65160 2.66216 2.68613 2.70768 2.74524 2.76498 2.81212 2.83478 2.89861 3.08446 3.09199 3.10339 3.10925 3.12518 3.13698 3.14374 3.14787 3.17027 3.18560 3.22326 3.28794 3.30224 3.30399 3.31335 3.32609 3.37156 3.43746 3.61752 3.67344 3.69671 3.70813 3.73304 3.76211 3.77363 3.79430 3.80104 3.81631 3.82141 3.85180 3.87378 3.88613 3.89104 3.90959 3.91948 3.94399 3.95929 3.96490 3.98282 4.08024 4.23760 4.24984 4.37238 4.63700 4.64775 4.97766 4.99083 5.00703 5.01500 5.06817 5.10968 5.34687 5.36931 5.38181 5.39482 5.46297 5.52874 5.62108 5.63086 5.65638 5.66439 5.70562 5.73048 6.29706 6.30891 6.33180 6.37604 6.42953 6.43740 6.46763 6.59620 6.62780 14.54549 49.87015 49.87871 49.88813 49.91577 49.95168 49.95808 66.81839 66.83376 66.84236 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 0.948654 -0.387469 -0.448105 -0.406748 -0.871327 0.567273 0.556826 0.318716 0.365123 0.306736 -0.731883 0.447262 -0.686628 0.301189 0.323445 0.397110 -0.693558 0.326471 -0.663135 0.346167 -0.638246 0.322127 -0.00000 3.12031115e+00 -1.16011191e+00 2.51394325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9310 -2.9487 0.6390 8.4856 -63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749 0.6891 -3.7830 3.0940 5.0748 -9.0879 -9.5749 48.5714 -13.6895 4.0431 16.9631 -12.4071 -22.5513 19.7659 2.6157 10.7506 -2.4331 -1097.1613 -983.8596 -323.5188 -27.9092 -130.3355 36.6435 -100.0793 8.6774 -14.6846 -407.2737 -196.0371 -227.5344 -38.5439 -55.9508 -4.2621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5883079 4.131E-9 9.256E-6 -5.081393,3.0973895,1.9840034,-0.1389141,2.2489776,-9.6198753 C01 [X(B1F3H12O6)] -2.9413176 -0.4559997 -1.5119906 0.000021026 -0.000001665 -0.000014147 -0.000014937 0.000002704 0.000002899 0.000004850 -0.000003832 -0.000003725 -0.000003464 0.000003254 0.000003206 0.000001171 0.000020827 -0.000014961 -0.000020187 -0.000008583 -0.000002438 0.000013242 -0.000002023 0.000018694 0.000001549 0.000000903 -0.000008239 0.000005779 -0.000000090 0.000007469 0.000005611 -0.000015712 -0.000005872 -0.000010932 0.000007124 -0.000009373 -0.000010042 0.000019695 -0.000001326 -0.000005296 -0.000001698 0.000002695 -0.000000012 -0.000001583 0.000008006 -0.000007383 0.000016391 0.000007317 0.000003947 -0.000011571 0.000005062 -0.000014514 0.000000798 0.000006788 -0.000000410 0.000007982 0.000005423 0.000011172 -0.000003570 -0.000009601 0.000004283 -0.000003631 -0.000002182 0.000005073 -0.000013072 0.000007633 0.000009473 -0.000012647 -0.000003327 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1445;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF94 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1446;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; Optimization 6Agua-BF3 CONF94 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF94/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 13 16 17 19 21 2 3 4 5 6 7 19 11 19 17 21 12 15 17 14 16 20 21 18 20 22 1.3915 1.4069 1.4127 1.5031 1.0208 1.031 1.5599 1.5208 0.9666 0.9735 0.9658 0.9891 0.9662 1.7463 0.9708 0.9812 1.8833 1.8515 0.9655 0.9804 0.9709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 9 9 12 6 6 8 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 16 20 20 12 18 18 8 20 20 16 22 22 111.2817 110.0049 108.4972 109.8632 107.4628 109.6758 113.7684 113.6266 105.266 103.7308 109.4366 105.6687 102.8693 99.632 84.9674 106.6676 105.1746 112.0857 109.2162 97.4827 105.3781 107.1581 104.5593 94.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 13 5 5 11 13 13 6 7 12 16 20 6 7 12 16 20 19 11 17 21 19 19 11 17 21 19 12 8 4 1 1 12 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1086 177.9099 160.3189 162.2501 184.17 177.4524 186.9843 183.0895 178.1664 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 14 14 16 16 14 14 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 5 5 5 5 5 5 11 11 11 11 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 6 7 6 7 6 7 12 15 12 15 8 20 8 20 9 18 9 18 6 8 6 8 10 22 10 22 159.6568 -79.9008 39.2285 159.6709 -80.1625 40.2799 -93.7472 17.9952 29.3244 141.0668 161.4862 53.4 39.0762 -69.01 29.9428 145.1362 -84.8724 30.3209 -2.1518 -111.706 -104.6967 145.7491 -136.4983 -31.7736 -37.1635 67.5612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00196 0.00214 0.00310 0.00410 0.00482 0.00569 0.00754 0.00976 0.01008 0.01036 0.01153 0.01249 0.01453 0.01565 0.01599 0.02018 0.02063 0.02174 0.02389 0.02637 0.02730 0.03195 0.03527 0.04143 0.04255 0.05213 0.05778 0.06274 0.07035 0.07419 0.07626 0.07909 0.08875 0.09824 0.10651 0.11578 0.13870 0.18035 0.18650 0.21322 0.27578 0.28776 0.32948 0.33944 0.34201 0.36020 0.39857 0.44590 0.47199 0.48142 0.48969 0.49772 0.50071 0.52176 0.52294 0.52476 0.52601 0.99336 1.48730 Angle between quadratic step and forces= 58.38 degrees. 1 2 0.00060135 0.00000028 0.00000027 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.62948 2.65867 2.66959 2.84049 1.92903 1.94828 2.94781 2.87393 1.82666 1.83970 1.82506 1.86906 1.82588 3.30003 1.83452 1.85420 3.55886 3.49887 1.82452 1.85268 1.83472 1.94223 1.91995 1.89363 1.91747 1.87558 1.91420 1.98563 1.98316 1.83724 1.81044 1.91003 1.84427 1.79541 1.73891 1.48296 1.86170 1.83564 1.95626 1.90618 1.70139 1.83919 1.87026 1.82490 1.65739 3.03602 3.02131 3.10511 2.79809 2.83180 3.21437 3.09713 3.26349 3.19551 3.10959 2.78654 -1.39453 0.68467 2.78678 -1.39910 0.70302 -1.63620 0.31408 0.51181 2.46208 2.81847 0.93201 0.68201 -1.20445 0.52260 2.53310 -1.48130 0.52920 -0.03756 -1.94964 -1.82730 2.54380 -2.38234 -0.55455 -0.64863 1.17917 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00002 0.00001 0.00019 -0.00028 -0.00079 0.00103 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00026 0.00000 0.00000 0.00057 0.00015 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00020 -0.00004 -0.00005 0.00003 -0.00039 -0.00009 -0.00003 0.00004 -0.00051 -0.00070 -0.00002 -0.00103 -0.00000 0.00006 -0.00002 -0.00079 -0.00002 0.00008 0.00001 -0.00010 -0.00001 0.00011 -0.00015 -0.00015 -0.00023 -0.00012 0.00019 0.00013 0.00014 0.00019 0.00013 0.00019 0.00016 0.00022 -0.00040 -0.00068 -0.00029 -0.00057 0.00000 -0.00001 -0.00006 -0.00008 0.00036 -0.00066 0.00083 -0.00019 0.00002 0.00006 0.00007 0.00011 0.00038 0.00035 0.00040 0.00037 -0.00007 0.00001 0.00002 0.00001 0.00019 -0.00028 -0.00079 0.00103 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00026 0.00000 0.00000 0.00057 0.00015 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00020 -0.00004 -0.00005 0.00003 -0.00039 -0.00009 -0.00003 0.00004 -0.00051 -0.00070 -0.00002 -0.00103 -0.00000 0.00006 -0.00002 -0.00079 -0.00002 0.00008 0.00001 -0.00010 -0.00001 0.00011 -0.00015 -0.00015 -0.00023 -0.00012 0.00019 0.00013 0.00014 0.00019 0.00013 0.00019 0.00016 0.00022 -0.00040 -0.00068 -0.00029 -0.00057 0.00000 -0.00001 -0.00006 -0.00008 0.00036 -0.00066 0.00083 -0.00019 0.00002 0.00006 0.00007 0.00011 0.00038 0.00035 0.00040 0.00037 2.62941 2.65868 2.66961 2.84049 1.92921 1.94800 2.94702 2.87496 1.82667 1.83972 1.82506 1.86906 1.82589 3.30029 1.83452 1.85420 3.55943 3.49901 1.82452 1.85266 1.83474 1.94223 1.91996 1.89366 1.91747 1.87557 1.91418 1.98584 1.98312 1.83719 1.81048 1.90964 1.84418 1.79538 1.73895 1.48245 1.86101 1.83562 1.95524 1.90618 1.70145 1.83918 1.86947 1.82489 1.65748 3.03603 3.02122 3.10510 2.79821 2.83165 3.21422 3.09690 3.26337 3.19570 3.10972 2.78667 -1.39434 0.68480 2.78697 -1.39894 0.70324 -1.63660 0.31340 0.51151 2.46151 2.81847 0.93199 0.68194 -1.20453 0.52296 2.53244 -1.48048 0.52901 -0.03753 -1.94957 -1.82723 2.54391 -2.38197 -0.55420 -0.64823 1.17954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003068 0.000601 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.608750e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.8385117373 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) -0.0233619893 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.391459 0.000000 1.406907 2.310113 0.000000 1.412685 2.297121 2.307745 0.000000 1.503122 2.350030 2.346909 2.384317 0.000000 2.130313 3.236742 2.488336 2.816128 1.020797 0.000000 2.136459 2.784853 3.246440 2.542838 1.030984 1.630695 0.000000 4.150473 5.319606 4.260639 4.492387 3.030144 2.088127 3.172403 0.000000 4.317643 5.496169 4.884458 3.703070 3.752810 3.302532 3.354518 2.917107 0.000000 4.314243 5.550213 3.317138 4.413157 4.594642 3.926940 5.306115 4.124668 4.820556 0.000000 3.465874 3.954275 4.668169 3.391704 2.546790 2.918949 1.520820 3.757714 3.133594 6.413724 0.000000 3.789003 4.539823 4.848544 3.487469 2.901336 2.971167 2.001303 3.359657 2.229921 6.076614 0.989066 0.000000 3.598428 4.918188 3.734180 2.873656 3.630714 3.154135 3.696839 3.339707 1.926477 3.232383 4.142275 3.527729 0.000000 2.842471 4.083991 3.213058 1.939362 3.084866 2.871436 3.117097 3.628079 2.205921 3.597001 3.627701 3.181217 0.970784 0.000000 3.585761 3.875896 4.907857 3.273410 3.034572 3.575304 2.055338 4.614067 3.539234 6.851466 0.966215 1.558209 4.411658 3.760070 0.000000 3.646436 4.992255 3.409575 3.088798 3.873867 3.334639 4.179768 3.589474 2.842177 2.327208 4.880126 4.361300 0.981200 1.526265 5.172160 0.000000 4.730206 5.778026 5.467826 4.203441 3.954389 3.599989 3.345224 3.113187 0.973528 5.685241 2.730483 1.746300 2.876538 3.010005 3.185600 3.790995 0.000000 5.401755 6.390179 6.196418 4.680568 4.763692 4.495171 4.085296 4.055449 1.540134 6.350799 3.253819 2.291206 3.325130 3.452731 3.487026 4.284942 0.965494 0.000000 3.451261 4.699973 3.379900 3.834722 2.575702 1.559916 2.968545 0.966626 2.979191 3.275021 3.860455 3.538289 2.832477 3.057098 4.613442 2.899086 3.411490 4.335455 0.000000 3.432978 4.779917 3.427361 3.446356 2.832581 1.947519 3.087406 1.548600 2.251597 3.004394 3.811609 3.317669 1.883266 2.258520 4.443813 2.045787 2.896752 3.734682 0.980395 0.000000 3.818706 5.033507 2.906577 3.713526 4.350919 3.843379 5.013830 4.385152 4.577470 0.965778 6.091118 5.778476 2.794086 2.997090 6.406431 1.851521 5.477661 6.072456 3.489551 3.050619 0.000000 2.964999 4.127604 1.944480 3.091159 3.606434 3.230867 4.363371 4.187597 4.580449 1.531922 5.575792 5.408027 2.927650 2.853751 5.877773 2.163727 5.402281 6.063567 3.232486 2.953891 0.970893 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:-1.2332,1.0582,-.0879;-1.808,2.32,-.2052;-2.1741,.1069,.3469;-.6853,.6597,-1.3275;-.1462,1.1238,.9482;.1056,.2147,1.3384;.7371,1.522,.5958;1.4645,-1.1212,2.1921;2.4705,-1.1132,-.546;-1.7369,-3.1721,.5929;2.1153,1.9323,.1009;2.5557,1.0715,-.1075;.7332,-1.8168,-.9914;.393,-.9512,-1.2699;2.0296,2.3929,-.7441;-.086,-2.3263,-.8125;3.216,-.532,-.3133;3.8198,-.5823,-1.065;.5986,-1.2009,1.77;.7782,-1.5527,.8727;-1.8083,-2.7133,-.254;-2.0277,-1.7975,-.0177; 0.8956958 0.7694527 0.5280428 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= 2.10D-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 -783.588307931449 -783.588307931 1 7.810496273823e+02 -3.231591670336e+03 9.801286864676e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 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= 3.05D+01 9.75D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.69D+00 1.64D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.10D-02 2.27D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.02D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.11D-07 4.42D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.80D-10 1.59D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.51D-13 4.48D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.18D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 385 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.077 0.043 84.159 -1.297 -2.200 77.471 77.777 -0.100 79.905 -1.651 -2.401 74.243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6834S Wed Oct 12 16:22:36 2022 -24.65809 -24.65524 -24.65070 -19.16991 -19.14196 -19.13831 -19.13409 -19.13288 -19.12816 -6.87476 -1.21264 -1.16997 -1.16633 -1.07079 -1.03211 -1.02991 -1.02211 -1.01572 -1.00921 -0.59795 -0.58240 -0.54850 -0.54796 -0.54612 -0.54104 -0.53627 -0.52327 -0.51316 -0.50466 -0.44469 -0.43563 -0.43138 -0.42242 -0.41498 -0.41331 -0.40574 -0.40314 -0.39538 -0.38797 -0.37969 -0.37511 -0.34059 -0.33848 -0.33351 -0.33046 -0.32383 -0.00581 0.02173 0.02470 0.03478 0.06131 0.07121 0.07967 0.08766 0.11371 0.11906 0.13529 0.14026 0.14802 0.15250 0.15788 0.15846 0.16309 0.17569 0.17662 0.18990 0.19564 0.20166 0.20655 0.21294 0.21478 0.22238 0.23645 0.24073 0.24912 0.25156 0.25769 0.26501 0.27120 0.27155 0.27726 0.28214 0.28595 0.29120 0.30046 0.30662 0.31442 0.32087 0.33177 0.34046 0.35128 0.36630 0.37293 0.38170 0.41790 0.42342 0.42950 0.44118 0.46663 0.48376 0.49364 0.50786 0.51637 0.52635 0.53453 0.54803 0.56661 0.57115 0.58078 0.58891 0.59185 0.60391 0.63071 0.64677 0.66302 0.68601 0.72708 0.75887 0.91270 0.93708 0.94589 0.95565 0.97011 0.97139 0.99406 1.00168 1.00525 1.02142 1.04718 1.05995 1.07033 1.08177 1.08994 1.09918 1.11142 1.11856 1.13640 1.16896 1.23193 1.24500 1.25968 1.26968 1.27256 1.29460 1.30134 1.30755 1.31372 1.33287 1.35763 1.36259 1.36763 1.36806 1.38321 1.39350 1.40993 1.41311 1.42427 1.43743 1.44902 1.46751 1.47999 1.50254 1.50633 1.52320 1.54859 1.56327 1.60200 1.62331 1.63301 1.63677 1.66484 1.67142 1.70495 1.71478 1.74736 1.76675 1.78182 1.80864 1.82488 1.97713 1.99277 2.00087 2.02139 2.03011 2.03923 2.06166 2.11404 2.17134 2.20151 2.22145 2.26102 2.28320 2.31947 2.32873 2.36233 2.39033 2.42504 2.45046 2.56503 2.57837 2.63250 2.65160 2.66216 2.68613 2.70768 2.74524 2.76498 2.81212 2.83478 2.89861 3.08446 3.09199 3.10339 3.10925 3.12518 3.13698 3.14374 3.14787 3.17027 3.18560 3.22326 3.28794 3.30224 3.30399 3.31335 3.32609 3.37156 3.43746 3.61752 3.67344 3.69671 3.70813 3.73304 3.76211 3.77363 3.79430 3.80104 3.81631 3.82141 3.85180 3.87378 3.88613 3.89104 3.90959 3.91948 3.94399 3.95929 3.96490 3.98282 4.08024 4.23760 4.24984 4.37238 4.63700 4.64775 4.97766 4.99083 5.00703 5.01500 5.06817 5.10968 5.34687 5.36931 5.38181 5.39482 5.46297 5.52874 5.62108 5.63086 5.65638 5.66439 5.70562 5.73048 6.29706 6.30891 6.33180 6.37604 6.42953 6.43740 6.46763 6.59620 6.62780 14.54549 49.87015 49.87871 49.88813 49.91577 49.95168 49.95808 66.81839 66.83376 66.84236 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 0.948655 -0.387469 -0.448105 -0.406748 -0.871327 0.567273 0.556826 0.318716 0.365123 0.306736 -0.731884 0.447262 -0.686628 0.301189 0.323445 0.397110 -0.693558 0.326471 -0.663135 0.346167 -0.638246 0.322127 -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 0.948655 -0.387469 -0.448105 -0.406748 0.252772 0.038823 0.011671 -0.001964 0.001748 -0.009383 0.00000 3.12031110e+00 -1.16011202e+00 2.51394197e-01 8.30767670e+01 4.31911668e-02 8.41587942e+01 -1.29740040e+00 -2.20040909e+00 7.74707873e+01 -0.0004 0.0005 0.0011 10.6337 16.2246 17.0612 31.3969 44.8289 61.5294 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 29.8044 42.8194 61.4964 69.5200 81.9889 94.7537 102.9125 111.6266 131.4266 146.6138 189.3456 209.8429 218.0522 227.0569 234.7115 244.4656 256.2578 278.6035 342.8700 348.5155 356.0652 379.0043 395.9249 420.0545 457.8769 476.8771 485.1728 507.5595 524.1709 531.2905 545.2318 630.9015 715.5574 730.7655 739.0991 818.2979 919.8698 983.0071 1002.0604 1043.4584 1198.2509 1329.3579 1605.8871 1606.0504 1627.0632 1643.1291 1651.3770 1749.9630 2506.5978 2756.3794 3323.5203 3474.6639 3521.7327 3649.5691 3704.6010 3725.7883 3811.4798 3813.9481 3829.5236 3830.9137 6.0156 6.0206 9.7537 5.6823 5.5094 6.3925 6.8885 7.2287 6.8285 7.0616 5.7648 4.7312 2.3344 1.2358 4.3769 1.4770 6.9593 1.1452 1.2913 1.5228 4.4948 1.5440 1.3755 1.1541 1.6093 1.3177 1.7613 4.6351 2.4283 1.9565 1.0785 1.0532 1.0350 1.0590 10.2489 1.0605 10.3923 6.3363 1.0874 6.6181 1.1231 1.1312 1.0786 1.0781 1.0705 1.0689 1.0779 1.0642 1.1123 1.0620 1.0660 1.0623 1.0613 1.0586 1.0539 1.0657 1.0680 1.0664 1.0743 1.0713 0.0031 0.0065 0.0217 0.0162 0.0218 0.0338 0.0430 0.0531 0.0695 0.0894 0.1218 0.1227 0.0654 0.0375 0.1421 0.0520 0.2693 0.0524 0.0894 0.1090 0.3358 0.1307 0.1270 0.1200 0.1988 0.1765 0.2443 0.7035 0.3931 0.3254 0.1889 0.2470 0.3122 0.3332 3.2986 0.4184 5.1810 3.6075 0.6433 4.2455 0.9501 1.1778 1.6388 1.6385 1.6697 1.7003 1.7319 1.9202 4.1177 4.7538 6.9372 7.5563 7.7551 8.3074 8.5216 8.7157 9.1415 9.1397 9.2827 9.2630 9.2146 4.2828 2.3610 7.9436 13.0345 11.4985 5.9527 14.2154 11.5751 9.7993 36.6698 55.6438 58.9660 183.3273 16.7261 139.4264 50.4836 224.0783 104.4129 132.0742 29.5234 83.6039 70.2570 369.0337 169.3709 100.1043 3.3221 42.5476 113.1759 172.9020 283.2871 233.5087 166.4870 196.0652 17.4895 134.8846 591.0282 405.5713 235.8768 604.3844 504.7274 60.0029 28.8790 329.0189 55.4291 44.8775 197.8636 245.6665 3047.4905 2217.4442 1235.4214 747.4903 938.5551 381.2299 214.8895 486.8265 169.0424 146.5995 193.8893 174.8818 0.02 0.00 -0.06 0.09 0.03 -0.06 -0.06 0.03 -0.15 0.09 0.01 -0.03 -0.05 -0.07 0.03 -0.05 -0.09 -0.03 -0.04 -0.01 0.13 -0.00 -0.06 -0.08 -0.09 0.08 -0.12 0.21 0.11 0.40 -0.01 0.05 0.27 -0.03 0.07 0.12 -0.05 -0.06 -0.13 -0.09 -0.06 -0.10 0.05 0.21 0.36 -0.03 -0.05 -0.01 -0.08 0.08 -0.15 -0.16 0.17 -0.21 -0.00 -0.09 -0.07 0.00 -0.07 -0.08 0.05 -0.02 0.34 0.07 0.01 0.24 -0.07 0.04 -0.02 -0.09 0.05 0.08 -0.05 0.01 -0.04 -0.11 0.12 -0.06 -0.03 -0.01 -0.05 -0.07 -0.02 -0.04 -0.01 -0.08 -0.08 -0.08 -0.00 0.01 0.01 -0.09 0.00 0.43 0.08 0.20 0.00 -0.17 -0.09 0.02 -0.18 0.02 0.08 0.16 -0.16 0.04 0.17 -0.10 0.04 -0.25 -0.14 0.11 0.14 -0.08 0.05 -0.19 0.17 0.18 -0.22 0.28 -0.05 -0.03 -0.05 0.03 0.02 -0.04 0.25 0.02 0.18 0.16 0.01 0.16 0.07 0.05 -0.02 -0.20 -0.07 0.08 0.25 -0.19 -0.13 0.20 0.28 -0.03 0.03 0.16 0.02 0.01 0.17 0.07 0.05 0.11 0.01 -0.07 0.08 0.03 -0.21 -0.06 -0.07 0.02 -0.25 0.05 0.11 -0.02 0.02 0.01 -0.07 -0.01 -0.17 0.07 0.06 -0.24 0.03 0.03 0.16 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0.000000002 -0.000001580 0.000008000 -0.000007384 0.000016392 0.000007318 0.000003951 -0.000011576 0.000005075 -0.000014502 0.000000754 0.000006766 -0.000000429 0.000008015 0.000005400 0.000011176 -0.000003565 -0.000009602 0.000004286 -0.000003635 -0.000002184 0.000005072 -0.000013063 0.000007632 0.000009477 -0.000012647 -0.000003327 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1445;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1446;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF94 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.8385117373 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) -0.0233619893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391459 0.000000 1.406907 2.310113 0.000000 1.412685 2.297121 2.307745 0.000000 1.503122 2.350030 2.346909 2.384317 0.000000 2.130313 3.236742 2.488336 2.816128 1.020797 0.000000 2.136459 2.784853 3.246440 2.542838 1.030984 1.630695 0.000000 4.150473 5.319606 4.260639 4.492387 3.030144 2.088127 3.172403 0.000000 4.317643 5.496169 4.884458 3.703070 3.752810 3.302532 3.354518 2.917107 0.000000 4.314243 5.550213 3.317138 4.413157 4.594642 3.926940 5.306115 4.124668 4.820556 0.000000 3.465874 3.954275 4.668169 3.391704 2.546790 2.918949 1.520820 3.757714 3.133594 6.413724 0.000000 3.789003 4.539823 4.848544 3.487469 2.901336 2.971167 2.001303 3.359657 2.229921 6.076614 0.989066 0.000000 3.598428 4.918188 3.734180 2.873656 3.630714 3.154135 3.696839 3.339707 1.926477 3.232383 4.142275 3.527729 0.000000 2.842471 4.083991 3.213058 1.939362 3.084866 2.871436 3.117097 3.628079 2.205921 3.597001 3.627701 3.181217 0.970784 0.000000 3.585761 3.875896 4.907857 3.273410 3.034572 3.575304 2.055338 4.614067 3.539234 6.851466 0.966215 1.558209 4.411658 3.760070 0.000000 3.646436 4.992255 3.409575 3.088798 3.873867 3.334639 4.179768 3.589474 2.842177 2.327208 4.880126 4.361300 0.981200 1.526265 5.172160 0.000000 4.730206 5.778026 5.467826 4.203441 3.954389 3.599989 3.345224 3.113187 0.973528 5.685241 2.730483 1.746300 2.876538 3.010005 3.185600 3.790995 0.000000 5.401755 6.390179 6.196418 4.680568 4.763692 4.495171 4.085296 4.055449 1.540134 6.350799 3.253819 2.291206 3.325130 3.452731 3.487026 4.284942 0.965494 0.000000 3.451261 4.699973 3.379900 3.834722 2.575702 1.559916 2.968545 0.966626 2.979191 3.275021 3.860455 3.538289 2.832477 3.057098 4.613442 2.899086 3.411490 4.335455 0.000000 3.432978 4.779917 3.427361 3.446356 2.832581 1.947519 3.087406 1.548600 2.251597 3.004394 3.811609 3.317669 1.883266 2.258520 4.443813 2.045787 2.896752 3.734682 0.980395 0.000000 3.818706 5.033507 2.906577 3.713526 4.350919 3.843379 5.013830 4.385152 4.577470 0.965778 6.091118 5.778476 2.794086 2.997090 6.406431 1.851521 5.477661 6.072456 3.489551 3.050619 0.000000 2.964999 4.127604 1.944480 3.091159 3.606434 3.230867 4.363371 4.187597 4.580449 1.531922 5.575792 5.408027 2.927650 2.853751 5.877773 2.163727 5.402281 6.063567 3.232486 2.953891 0.970893 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:-1.2332,1.0582,-.0879;-1.808,2.32,-.2052;-2.1741,.1069,.3469;-.6853,.6597,-1.3275;-.1462,1.1238,.9482;.1056,.2147,1.3384;.7371,1.522,.5958;1.4645,-1.1212,2.1921;2.4705,-1.1132,-.546;-1.7369,-3.1721,.5929;2.1153,1.9323,.1009;2.5557,1.0715,-.1075;.7332,-1.8168,-.9914;.393,-.9512,-1.2699;2.0296,2.3929,-.7441;-.086,-2.3263,-.8125;3.216,-.532,-.3133;3.8198,-.5823,-1.065;.5986,-1.2009,1.77;.7782,-1.5527,.8727;-1.8083,-2.7133,-.254;-2.0277,-1.7975,-.0177; 0.8956958 0.7694527 0.5280428 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= 2.10D-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 -783.588307931429 -783.588307931 1 7.810496146322e+02 -3.231591666512e+03 9.801286953933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT120.500S Wed Oct 12 16:22:52 2022 -24.65809 -24.65524 -24.65070 -19.16991 -19.14196 -19.13831 -19.13409 -19.13288 -19.12816 -6.87476 -1.21264 -1.16997 -1.16633 -1.07079 -1.03211 -1.02991 -1.02211 -1.01572 -1.00921 -0.59795 -0.58240 -0.54850 -0.54796 -0.54612 -0.54104 -0.53627 -0.52327 -0.51316 -0.50466 -0.44468 -0.43563 -0.43138 -0.42242 -0.41498 -0.41331 -0.40574 -0.40314 -0.39538 -0.38797 -0.37969 -0.37511 -0.34059 -0.33848 -0.33351 -0.33046 -0.32383 -0.00581 0.02173 0.02470 0.03478 0.06131 0.07121 0.07967 0.08766 0.11371 0.11906 0.13529 0.14026 0.14802 0.15250 0.15788 0.15846 0.16309 0.17569 0.17662 0.18990 0.19564 0.20166 0.20655 0.21294 0.21478 0.22238 0.23645 0.24073 0.24912 0.25156 0.25769 0.26501 0.27120 0.27155 0.27726 0.28214 0.28595 0.29120 0.30047 0.30662 0.31442 0.32087 0.33177 0.34046 0.35128 0.36630 0.37293 0.38170 0.41790 0.42342 0.42950 0.44118 0.46663 0.48376 0.49364 0.50786 0.51637 0.52635 0.53453 0.54803 0.56661 0.57115 0.58078 0.58891 0.59185 0.60391 0.63071 0.64677 0.66302 0.68601 0.72708 0.75887 0.91270 0.93708 0.94589 0.95565 0.97011 0.97139 0.99406 1.00168 1.00525 1.02142 1.04718 1.05995 1.07033 1.08177 1.08994 1.09918 1.11142 1.11856 1.13640 1.16896 1.23193 1.24500 1.25968 1.26968 1.27256 1.29460 1.30134 1.30755 1.31372 1.33287 1.35763 1.36259 1.36763 1.36806 1.38321 1.39350 1.40993 1.41311 1.42427 1.43743 1.44902 1.46751 1.47999 1.50254 1.50633 1.52320 1.54859 1.56327 1.60200 1.62331 1.63301 1.63677 1.66484 1.67142 1.70495 1.71478 1.74736 1.76675 1.78182 1.80864 1.82488 1.97713 1.99277 2.00087 2.02139 2.03011 2.03923 2.06166 2.11404 2.17134 2.20151 2.22145 2.26102 2.28320 2.31947 2.32873 2.36233 2.39033 2.42504 2.45046 2.56503 2.57837 2.63250 2.65160 2.66216 2.68613 2.70768 2.74524 2.76498 2.81212 2.83478 2.89861 3.08446 3.09199 3.10339 3.10925 3.12518 3.13698 3.14374 3.14787 3.17027 3.18560 3.22326 3.28794 3.30224 3.30399 3.31335 3.32609 3.37156 3.43746 3.61752 3.67344 3.69671 3.70813 3.73304 3.76211 3.77363 3.79430 3.80104 3.81631 3.82141 3.85180 3.87378 3.88613 3.89104 3.90959 3.91948 3.94399 3.95929 3.96490 3.98282 4.08024 4.23760 4.24984 4.37238 4.63700 4.64775 4.97766 4.99083 5.00703 5.01500 5.06817 5.10968 5.34687 5.36931 5.38181 5.39482 5.46297 5.52874 5.62108 5.63086 5.65638 5.66439 5.70562 5.73048 6.29706 6.30891 6.33180 6.37604 6.42953 6.43740 6.46763 6.59620 6.62780 14.54549 49.87015 49.87871 49.88813 49.91577 49.95168 49.95808 66.81839 66.83376 66.84236 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 0.948654 -0.387469 -0.448105 -0.406748 -0.871327 0.567273 0.556826 0.318716 0.365123 0.306736 -0.731884 0.447262 -0.686628 0.301189 0.323445 0.397110 -0.693558 0.326471 -0.663135 0.346167 -0.638246 0.322127 0.00000 7.9310 -2.9487 0.6390 8.4856 -63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749 0.6891 -3.7830 3.0940 5.0748 -9.0879 -9.5749 48.5714 -13.6895 4.0431 16.9630 -12.4071 -22.5513 19.7659 2.6157 10.7506 -2.4331 -1097.1614 -983.8596 -323.5188 -27.9092 -130.3355 36.6435 -100.0793 8.6774 -14.6846 -407.2737 -196.0372 -227.5345 -38.5439 -55.9508 -4.2621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883079 RMSD=1.603e-09 Dipole=-2.9413176,-0.4559998,-1.5119906 Quadrupole=-5.081393,3.0973894,1.9840035,-0.1389135,2.2489779,-9.6198748 PG=C01 [X(B1F3H12O6)] 0 1.5435978436 0.1970155171 0.2282075232 0 2.8431351841 0.447324086 -0.2015658729 0 1.5272990405 -0.2924981461 1.547107936 0 0.7712075548 1.3768858657 0.1445496872 0 0.9454814203 -0.8630359923 -0.6537912436 0 0.1464764679 -1.3424464395 -0.2369189975 0 0.6050347452 -0.5041986877 -1.5583688745 0 -1.6740224725 -2.3577057242 -0.3606407826 0 -2.5938503957 0.3361546632 -0.998251117 0 -1.13800319 -0.8507544425 3.4412886915 0 -0.0753147733 -0.0182756246 -2.8287611757 0 -1.0201866489 0.0964998608 -2.5598836281 0 -1.9671052587 0.7708016186 0.7708123102 0 -1.1299308744 1.1379221874 0.4440366637 0 0.243718325 0.8675770272 -3.0456806955 0 -1.7666934936 0.5724182453 1.7106163981 0 -2.6555427754 0.13372964 -1.948501008 0 -3.1687213682 0.8579647531 -2.328382499 0 -1.1818249287 -1.9171320457 0.3450520737 0 -1.6397511226 -1.0618919871 0.4866223864 0 -0.8301818699 0.0362830616 3.2151541486 0 0.0072782598 -0.1082850943 2.7456924615 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1446;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF94 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 686.8385117373 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) -0.0233619893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391459 0.000000 1.406907 2.310113 0.000000 1.412685 2.297121 2.307745 0.000000 1.503122 2.350030 2.346909 2.384317 0.000000 2.130313 3.236742 2.488336 2.816128 1.020797 0.000000 2.136459 2.784853 3.246440 2.542838 1.030984 1.630695 0.000000 4.150473 5.319606 4.260639 4.492387 3.030144 2.088127 3.172403 0.000000 4.317643 5.496169 4.884458 3.703070 3.752810 3.302532 3.354518 2.917107 0.000000 4.314243 5.550213 3.317138 4.413157 4.594642 3.926940 5.306115 4.124668 4.820556 0.000000 3.465874 3.954275 4.668169 3.391704 2.546790 2.918949 1.520820 3.757714 3.133594 6.413724 0.000000 3.789003 4.539823 4.848544 3.487469 2.901336 2.971167 2.001303 3.359657 2.229921 6.076614 0.989066 0.000000 3.598428 4.918188 3.734180 2.873656 3.630714 3.154135 3.696839 3.339707 1.926477 3.232383 4.142275 3.527729 0.000000 2.842471 4.083991 3.213058 1.939362 3.084866 2.871436 3.117097 3.628079 2.205921 3.597001 3.627701 3.181217 0.970784 0.000000 3.585761 3.875896 4.907857 3.273410 3.034572 3.575304 2.055338 4.614067 3.539234 6.851466 0.966215 1.558209 4.411658 3.760070 0.000000 3.646436 4.992255 3.409575 3.088798 3.873867 3.334639 4.179768 3.589474 2.842177 2.327208 4.880126 4.361300 0.981200 1.526265 5.172160 0.000000 4.730206 5.778026 5.467826 4.203441 3.954389 3.599989 3.345224 3.113187 0.973528 5.685241 2.730483 1.746300 2.876538 3.010005 3.185600 3.790995 0.000000 5.401755 6.390179 6.196418 4.680568 4.763692 4.495171 4.085296 4.055449 1.540134 6.350799 3.253819 2.291206 3.325130 3.452731 3.487026 4.284942 0.965494 0.000000 3.451261 4.699973 3.379900 3.834722 2.575702 1.559916 2.968545 0.966626 2.979191 3.275021 3.860455 3.538289 2.832477 3.057098 4.613442 2.899086 3.411490 4.335455 0.000000 3.432978 4.779917 3.427361 3.446356 2.832581 1.947519 3.087406 1.548600 2.251597 3.004394 3.811609 3.317669 1.883266 2.258520 4.443813 2.045787 2.896752 3.734682 0.980395 0.000000 3.818706 5.033507 2.906577 3.713526 4.350919 3.843379 5.013830 4.385152 4.577470 0.965778 6.091118 5.778476 2.794086 2.997090 6.406431 1.851521 5.477661 6.072456 3.489551 3.050619 0.000000 2.964999 4.127604 1.944480 3.091159 3.606434 3.230867 4.363371 4.187597 4.580449 1.531922 5.575792 5.408027 2.927650 2.853751 5.877773 2.163727 5.402281 6.063567 3.232486 2.953891 0.970893 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:-1.2332,1.0582,-.0879;-1.808,2.32,-.2052;-2.1741,.1069,.3469;-.6853,.6597,-1.3275;-.1462,1.1238,.9482;.1056,.2147,1.3384;.7371,1.522,.5958;1.4645,-1.1212,2.1921;2.4705,-1.1132,-.546;-1.7369,-3.1721,.5929;2.1153,1.9323,.1009;2.5557,1.0715,-.1075;.7332,-1.8168,-.9914;.393,-.9512,-1.2699;2.0296,2.3929,-.7441;-.086,-2.3263,-.8125;3.216,-.532,-.3133;3.8198,-.5823,-1.065;.5986,-1.2009,1.77;.7782,-1.5527,.8727;-1.8083,-2.7133,-.254;-2.0277,-1.7975,-.0177; 0.8956958 0.7694527 0.5280428 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= 2.10D-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 -783.588307931429 -783.588307931 1 7.810496146322e+02 -3.231591666512e+03 9.801286953933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.7809 159.34 0.0629 0.000 46 47 0.67594 46 48 -0.14852 -783.302366036 2 Singlet-A 7.9688 155.59 0.0436 0.000 45 47 0.67085 45 49 0.14488 3 Singlet-A 8.0243 154.51 0.0783 0.000 44 47 0.66388 44 48 -0.12244 46 48 -0.12721 4 Singlet-A 8.1620 151.90 0.0649 0.000 42 47 0.10595 43 47 0.66352 43 48 0.16917 5 Singlet-A 8.2218 150.80 0.0580 0.000 42 47 0.67685 43 47 -0.10113 6 Singlet-A 8.6712 142.98 0.0044 0.000 44 47 0.14959 46 47 0.16518 46 48 0.65245 7 Singlet-A 8.8751 139.70 0.0099 0.000 44 48 -0.11667 45 48 0.11425 46 49 0.66540 8 Singlet-A 8.8994 139.32 0.0114 0.000 43 48 0.11619 44 47 -0.13473 44 48 -0.16518 45 47 -0.13024 45 48 0.57335 45 49 0.19188 46 49 -0.14086 9 Singlet-A 8.9317 138.81 0.0064 0.000 43 48 0.11082 44 48 0.62021 45 47 -0.12846 45 48 0.11305 45 49 0.12392 46 48 -0.10169 10 Singlet-A 8.9956 137.83 0.0213 0.000 41 47 -0.10544 43 47 0.15928 43 48 -0.38176 45 48 -0.13140 45 49 0.48309 45 51 0.18160 11 Singlet-A 9.0661 136.76 0.0082 0.000 41 47 0.20505 43 48 0.39387 45 48 -0.26215 45 49 0.28637 46 50 -0.32186 12 Singlet-A 9.0799 136.55 0.0001 0.000 43 48 0.26799 44 48 -0.11795 45 48 -0.13497 45 49 0.16576 46 50 0.57942 13 Singlet-A 9.1175 135.98 0.0130 0.000 41 47 0.26840 42 48 0.23293 42 49 -0.16008 44 49 0.52723 45 49 -0.10552 46 50 0.12244 14 Singlet-A 9.1673 135.25 0.0033 0.000 41 47 -0.33227 42 48 -0.37109 42 49 0.15311 44 49 0.41412 46 50 -0.10970 15 Singlet-A 9.1956 134.83 0.0066 0.000 41 47 -0.26535 42 48 0.52276 42 49 0.32980 43 48 0.13022 16 Singlet-A 9.2268 134.37 0.0024 0.000 42 49 0.16203 43 49 0.65392 17 Singlet-A 9.2856 133.52 0.0145 0.000 41 47 0.39885 42 48 -0.11641 42 49 0.44007 42 50 0.13205 43 49 -0.13567 45 50 -0.23429 18 Singlet-A 9.3062 133.23 0.0147 0.000 41 47 0.14024 42 49 0.17461 44 50 -0.12317 45 50 0.62612 19 Singlet-A 9.3266 132.94 0.0011 0.000 40 47 0.67379 40 49 -0.10173 44 50 -0.12017 20 Singlet-A 9.3541 132.55 0.0043 0.000 40 47 0.13149 42 49 0.12438 42 50 -0.10402 44 50 0.65457 PT5606.300S Wed Oct 12 16:34:37 2022 -24.65809 -24.65524 -24.65070 -19.16991 -19.14196 -19.13831 -19.13409 -19.13288 -19.12816 -6.87476 -1.21264 -1.16997 -1.16633 -1.07079 -1.03211 -1.02991 -1.02211 -1.01572 -1.00921 -0.59795 -0.58240 -0.54850 -0.54796 -0.54612 -0.54104 -0.53627 -0.52327 -0.51316 -0.50466 -0.44468 -0.43563 -0.43138 -0.42242 -0.41498 -0.41331 -0.40574 -0.40314 -0.39538 -0.38797 -0.37969 -0.37511 -0.34059 -0.33848 -0.33351 -0.33046 -0.32383 -0.00581 0.02173 0.02470 0.03478 0.06131 0.07121 0.07967 0.08766 0.11371 0.11906 0.13529 0.14026 0.14802 0.15250 0.15788 0.15846 0.16309 0.17569 0.17662 0.18990 0.19564 0.20166 0.20655 0.21294 0.21478 0.22238 0.23645 0.24073 0.24912 0.25156 0.25769 0.26501 0.27120 0.27155 0.27726 0.28214 0.28595 0.29120 0.30047 0.30662 0.31442 0.32087 0.33177 0.34046 0.35128 0.36630 0.37293 0.38170 0.41790 0.42342 0.42950 0.44118 0.46663 0.48376 0.49364 0.50786 0.51637 0.52635 0.53453 0.54803 0.56661 0.57115 0.58078 0.58891 0.59185 0.60391 0.63071 0.64677 0.66302 0.68601 0.72708 0.75887 0.91270 0.93708 0.94589 0.95565 0.97011 0.97139 0.99406 1.00168 1.00525 1.02142 1.04718 1.05995 1.07033 1.08177 1.08994 1.09918 1.11142 1.11856 1.13640 1.16896 1.23193 1.24500 1.25968 1.26968 1.27256 1.29460 1.30134 1.30755 1.31372 1.33287 1.35763 1.36259 1.36763 1.36806 1.38321 1.39350 1.40993 1.41311 1.42427 1.43743 1.44902 1.46751 1.47999 1.50254 1.50633 1.52320 1.54859 1.56327 1.60200 1.62331 1.63301 1.63677 1.66484 1.67142 1.70495 1.71478 1.74736 1.76675 1.78182 1.80864 1.82488 1.97713 1.99277 2.00087 2.02139 2.03011 2.03923 2.06166 2.11404 2.17134 2.20151 2.22145 2.26102 2.28320 2.31947 2.32873 2.36233 2.39033 2.42504 2.45046 2.56503 2.57837 2.63250 2.65160 2.66216 2.68613 2.70768 2.74524 2.76498 2.81212 2.83478 2.89861 3.08446 3.09199 3.10339 3.10925 3.12518 3.13698 3.14374 3.14787 3.17027 3.18560 3.22326 3.28794 3.30224 3.30399 3.31335 3.32609 3.37156 3.43746 3.61752 3.67344 3.69671 3.70813 3.73304 3.76211 3.77363 3.79430 3.80104 3.81631 3.82141 3.85180 3.87378 3.88613 3.89104 3.90959 3.91948 3.94399 3.95929 3.96490 3.98282 4.08024 4.23760 4.24984 4.37238 4.63700 4.64775 4.97766 4.99083 5.00703 5.01500 5.06817 5.10968 5.34687 5.36931 5.38181 5.39482 5.46297 5.52874 5.62108 5.63086 5.65638 5.66439 5.70562 5.73048 6.29706 6.30891 6.33180 6.37604 6.42953 6.43740 6.46763 6.59620 6.62780 14.54549 49.87015 49.87871 49.88813 49.91577 49.95168 49.95808 66.81839 66.83376 66.84236 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 0.948654 -0.387469 -0.448105 -0.406748 -0.871327 0.567273 0.556826 0.318716 0.365123 0.306736 -0.731884 0.447262 -0.686628 0.301189 0.323445 0.397110 -0.693558 0.326471 -0.663135 0.346167 -0.638246 0.322127 -0.00000 7.9310 -2.9487 0.6390 8.4856 -63.1711 -67.6432 -60.7662 5.0748 -9.0879 -9.5749 0.6891 -3.7830 3.0940 5.0748 -9.0879 -9.5749 48.5714 -13.6895 4.0431 16.9630 -12.4071 -22.5513 19.7659 2.6157 10.7506 -2.4331 -1097.1614 -983.8596 -323.5188 -27.9092 -130.3355 36.6435 -100.0793 8.6774 -14.6846 -407.2737 -196.0372 -227.5345 -38.5439 -55.9508 -4.2621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5883079 RMSD=1.603e-09 PG=C01 [X(B1F3H12O6)] 0 1.5435978436 0.1970155171 0.2282075232 0 2.8431351841 0.447324086 -0.2015658729 0 1.5272990405 -0.2924981461 1.547107936 0 0.7712075548 1.3768858657 0.1445496872 0 0.9454814203 -0.8630359923 -0.6537912436 0 0.1464764679 -1.3424464395 -0.2369189975 0 0.6050347452 -0.5041986877 -1.5583688745 0 -1.6740224725 -2.3577057242 -0.3606407826 0 -2.5938503957 0.3361546632 -0.998251117 0 -1.13800319 -0.8507544425 3.4412886915 0 -0.0753147733 -0.0182756246 -2.8287611757 0 -1.0201866489 0.0964998608 -2.5598836281 0 -1.9671052587 0.7708016186 0.7708123102 0 -1.1299308744 1.1379221874 0.4440366637 0 0.243718325 0.8675770272 -3.0456806955 0 -1.7666934936 0.5724182453 1.7106163981 0 -2.6555427754 0.13372964 -1.948501008 0 -3.1687213682 0.8579647531 -2.328382499 0 -1.1818249287 -1.9171320457 0.3450520737 0 -1.6397511226 -1.0618919871 0.4866223864 0 -0.8301818699 0.0362830616 3.2151541486 0 0.0072782598 -0.1082850943 2.7456924615 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5436,.197,.2282;2.8431,.4473,-.2016;1.5273,-.2925,1.5471;.7712,1.3769,.1446;.9455,-.863,-.6538;.1465,-1.3424,-.2369;.605,-.5042,-1.5584;-1.674,-2.3577,-.3606;-2.5939,.3362,-.9983;-1.138,-.8508,3.4413;-.0753,-.0183,-2.8288;-1.0202,.0965,-2.5599;-1.9671,.7708,.7708;-1.1299,1.1379,.444;.2437,.8676,-3.0457;-1.7667,.5724,1.7106;-2.6555,.1337,-1.9485;-3.1687,.858,-2.3284;-1.1818,-1.9171,.3451;-1.6398,-1.0619,.4866;-.8302,.0363,3.2152;.0073,-.1083,2.7457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF94 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 686.8385117373 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) -0.0233619893 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.391459 0.000000 1.406907 2.310113 0.000000 1.412685 2.297121 2.307745 0.000000 1.503122 2.350030 2.346909 2.384317 0.000000 2.130313 3.236742 2.488336 2.816128 1.020797 0.000000 2.136459 2.784853 3.246440 2.542838 1.030984 1.630695 0.000000 4.150473 5.319606 4.260639 4.492387 3.030144 2.088127 3.172403 0.000000 4.317643 5.496169 4.884458 3.703070 3.752810 3.302532 3.354518 2.917107 0.000000 4.314243 5.550213 3.317138 4.413157 4.594642 3.926940 5.306115 4.124668 4.820556 0.000000 3.465874 3.954275 4.668169 3.391704 2.546790 2.918949 1.520820 3.757714 3.133594 6.413724 0.000000 3.789003 4.539823 4.848544 3.487469 2.901336 2.971167 2.001303 3.359657 2.229921 6.076614 0.989066 0.000000 3.598428 4.918188 3.734180 2.873656 3.630714 3.154135 3.696839 3.339707 1.926477 3.232383 4.142275 3.527729 0.000000 2.842471 4.083991 3.213058 1.939362 3.084866 2.871436 3.117097 3.628079 2.205921 3.597001 3.627701 3.181217 0.970784 0.000000 3.585761 3.875896 4.907857 3.273410 3.034572 3.575304 2.055338 4.614067 3.539234 6.851466 0.966215 1.558209 4.411658 3.760070 0.000000 3.646436 4.992255 3.409575 3.088798 3.873867 3.334639 4.179768 3.589474 2.842177 2.327208 4.880126 4.361300 0.981200 1.526265 5.172160 0.000000 4.730206 5.778026 5.467826 4.203441 3.954389 3.599989 3.345224 3.113187 0.973528 5.685241 2.730483 1.746300 2.876538 3.010005 3.185600 3.790995 0.000000 5.401755 6.390179 6.196418 4.680568 4.763692 4.495171 4.085296 4.055449 1.540134 6.350799 3.253819 2.291206 3.325130 3.452731 3.487026 4.284942 0.965494 0.000000 3.451261 4.699973 3.379900 3.834722 2.575702 1.559916 2.968545 0.966626 2.979191 3.275021 3.860455 3.538289 2.832477 3.057098 4.613442 2.899086 3.411490 4.335455 0.000000 3.432978 4.779917 3.427361 3.446356 2.832581 1.947519 3.087406 1.548600 2.251597 3.004394 3.811609 3.317669 1.883266 2.258520 4.443813 2.045787 2.896752 3.734682 0.980395 0.000000 3.818706 5.033507 2.906577 3.713526 4.350919 3.843379 5.013830 4.385152 4.577470 0.965778 6.091118 5.778476 2.794086 2.997090 6.406431 1.851521 5.477661 6.072456 3.489551 3.050619 0.000000 2.964999 4.127604 1.944480 3.091159 3.606434 3.230867 4.363371 4.187597 4.580449 1.531922 5.575792 5.408027 2.927650 2.853751 5.877773 2.163727 5.402281 6.063567 3.232486 2.953891 0.970893 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:-1.2332,1.0582,-.0879;-1.808,2.32,-.2052;-2.1741,.1069,.3469;-.6853,.6597,-1.3275;-.1462,1.1238,.9482;.1056,.2147,1.3384;.7371,1.522,.5958;1.4645,-1.1212,2.1921;2.4705,-1.1132,-.546;-1.7369,-3.1721,.5929;2.1153,1.9323,.1009;2.5557,1.0715,-.1075;.7332,-1.8168,-.9914;.393,-.9512,-1.2699;2.0296,2.3929,-.7441;-.086,-2.3263,-.8125;3.216,-.532,-.3133;3.8198,-.5823,-1.065;.5986,-1.2009,1.77;.7782,-1.5527,.8727;-1.8083,-2.7133,-.254;-2.0277,-1.7975,-.0177; 0.8956958 0.7694527 0.5280428 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= 4.90D-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 -783.592874207052 -783.627287646189 -0.034413439136 -783.627452762845 -0.000165116656 -783.627613817172 -0.000161054327 -783.627623482541 -0.000009665369 -783.627624288888 -0.000000806346 -783.627624323493 -0.000000034606 -783.627624333288 -0.000000009795 -783.627624333301 -0.000000000012 -783.627624333338 -0.000000000038 -783.627624333 10 7.809397550287e+02 -3.231856452611e+03 9.804640246938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2696.600S Wed Oct 12 16:40:15 2022 -24.65592 -24.65298 -24.64870 -19.16762 -19.14135 -19.13788 -19.13381 -19.13257 -19.12773 -6.86405 -1.20853 -1.16662 -1.16296 -1.06830 -1.03065 -1.02872 -1.02074 -1.01443 -1.00786 -0.59431 -0.57998 -0.54672 -0.54654 -0.54440 -0.53924 -0.53408 -0.52169 -0.51004 -0.50177 -0.44357 -0.43489 -0.43011 -0.42130 -0.41451 -0.41314 -0.40539 -0.40234 -0.39473 -0.38772 -0.37880 -0.37438 -0.34039 -0.33835 -0.33363 -0.33069 -0.32394 -0.00627 0.02102 0.02414 0.03392 0.05979 0.06934 0.07884 0.08539 0.11117 0.11578 0.13204 0.13809 0.14493 0.14977 0.15443 0.15491 0.15814 0.17330 0.17466 0.18191 0.19034 0.19644 0.20059 0.20897 0.21127 0.21870 0.23031 0.23480 0.24022 0.24348 0.25005 0.25584 0.26106 0.26312 0.27102 0.27240 0.27734 0.28318 0.29053 0.29431 0.30252 0.30912 0.31569 0.32955 0.34386 0.35561 0.35900 0.37686 0.39973 0.40711 0.41273 0.42043 0.43041 0.43868 0.44158 0.45687 0.48188 0.48969 0.49168 0.51178 0.51536 0.52534 0.53009 0.54006 0.54981 0.56118 0.56932 0.57265 0.57964 0.60389 0.61307 0.61697 0.62999 0.63989 0.64765 0.66172 0.66845 0.67758 0.68733 0.70451 0.71134 0.72987 0.73821 0.74160 0.76641 0.77682 0.79365 0.80552 0.81603 0.82499 0.84244 0.85026 0.87094 0.88673 0.89569 0.90306 0.91508 0.93277 0.94049 0.95955 0.96577 0.98118 0.98143 0.99392 0.99585 1.00448 1.01621 1.01970 1.02810 1.04246 1.04856 1.05953 1.06926 1.07820 1.09102 1.10263 1.11739 1.12529 1.13256 1.13430 1.14610 1.15608 1.16366 1.16975 1.18291 1.20604 1.21137 1.21986 1.22919 1.23820 1.26157 1.26321 1.26498 1.27296 1.28478 1.29150 1.30329 1.31919 1.32534 1.33389 1.34028 1.35318 1.35827 1.36553 1.36992 1.37946 1.40204 1.41302 1.42113 1.42944 1.43852 1.44340 1.47961 1.48946 1.49321 1.49572 1.51682 1.54768 1.55313 1.56507 1.57699 1.58913 1.59937 1.61367 1.62566 1.64072 1.64387 1.65167 1.66668 1.67663 1.68579 1.72302 1.72774 1.73338 1.77639 1.78625 1.79636 1.81493 1.83971 1.87517 1.89657 1.93643 1.95453 1.96853 2.03192 2.04701 2.07570 2.10409 2.11415 2.15434 2.18319 2.21050 2.22554 2.25563 2.29349 2.29962 2.32003 2.37287 2.41325 2.50288 2.57648 2.60498 2.64524 2.67753 2.71830 2.71856 2.74928 2.77450 2.78324 2.78920 2.80596 2.83122 2.84513 2.85537 2.94277 2.95158 2.99013 3.02049 3.05126 3.11673 3.13027 3.17070 3.20104 3.23060 3.25812 3.26701 3.29171 3.29288 3.31005 3.33405 3.34696 3.36020 3.37939 3.38986 3.40862 3.42204 3.44722 3.45235 3.47950 3.48901 3.49462 3.50997 3.52311 3.54209 3.55328 3.58451 3.62325 3.62965 3.65267 3.68090 3.72078 3.74815 3.79272 3.81595 3.83501 3.92348 4.01038 4.03521 4.04551 4.05391 4.10372 4.12460 4.14123 4.14863 4.16611 4.18321 4.22153 4.23815 4.25863 4.29293 4.32665 4.34364 4.35315 4.39959 4.42238 4.61252 4.62860 4.64134 4.64642 4.65570 4.65967 4.66914 4.67159 4.70714 4.71738 4.72612 4.73365 4.75575 4.76143 4.78123 4.79512 4.82414 4.83437 4.85303 4.87971 4.90602 4.91877 4.93872 4.95438 4.96111 5.00649 5.00857 5.01129 5.06115 5.06558 5.07395 5.08308 5.08821 5.11697 5.13880 5.15576 5.17331 5.18735 5.18761 5.21958 5.22887 5.25117 5.26135 5.27668 5.29142 5.30074 5.31415 5.32356 5.34856 5.36315 5.37637 5.38934 5.41880 5.42976 5.44116 5.44848 5.45432 5.47707 5.52568 5.55831 5.56569 5.58673 5.60545 5.60906 5.63381 5.65054 5.67500 5.68762 5.68897 5.71960 5.73227 5.75040 5.76538 5.80939 5.81714 5.82942 5.87437 5.89341 5.93527 6.08063 6.39808 6.44090 6.47425 6.50338 6.51957 6.58032 6.63871 6.64342 6.64570 6.65962 6.67593 6.70907 6.72204 6.76367 6.76931 6.78732 6.86324 6.89757 6.90360 6.93195 6.94651 6.95838 6.96436 6.99205 7.00270 7.02326 7.03508 7.05040 7.07619 7.09338 7.10707 7.14171 7.15339 7.22538 7.34703 7.35899 7.41327 7.43543 7.44236 7.64421 8.02675 8.04481 14.35657 14.37144 14.37900 14.38106 14.39497 14.39945 14.40559 14.41247 14.41895 14.42561 14.43882 14.45386 14.46286 14.46626 14.47969 14.48237 14.49805 14.56676 14.66455 14.67387 14.68339 14.69018 14.71897 14.76119 14.95816 15.04120 15.05788 15.07373 15.08342 15.13602 15.98872 19.33480 19.34028 19.35220 19.36187 19.36794 19.38280 19.40255 19.41109 19.43271 19.45087 19.49871 19.55300 19.57785 19.60528 19.61976 49.99840 50.01233 50.02396 50.03574 50.08569 50.11682 66.97919 67.06177 67.07047 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 1.176136 -0.480812 -0.401105 -0.443840 -1.074536 0.621416 0.669744 0.288797 0.391491 0.277835 -0.825695 0.523614 -0.711098 0.305133 0.297116 0.392397 -0.699853 0.295480 -0.735716 0.419327 -0.644913 0.359082 -0.00000 7.8730 -2.9423 0.7280 8.4363 -62.5782 -66.7135 -60.2391 5.2017 -8.6253 -9.0977 0.5987 -3.5366 2.9378 5.2017 -8.6253 -9.0977 48.9943 -14.3661 4.5300 16.5994 -12.0656 -21.7194 19.2604 2.2960 10.1319 -2.4638 -1089.4427 -973.6973 -321.4291 -27.2555 -124.8193 39.6558 -94.9907 8.8463 -14.8366 -404.1456 -195.5256 -225.0798 -35.9537 -53.3963 -3.6562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF94 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6276243 RMSD=2.700e-09 Dipole=-2.9208659,-0.4899021,-1.4982889 Quadrupole=-5.1048073,2.9407113,2.164096,-0.1491427,2.0735952,-9.1516949 PG=C01 [X(B1F3H12O6)] 0 1.5435978436 0.1970155171 0.2282075232 0 2.8431351841 0.447324086 -0.2015658729 0 1.5272990405 -0.2924981461 1.547107936 0 0.7712075548 1.3768858657 0.1445496872 0 0.9454814203 -0.8630359923 -0.6537912436 0 0.1464764679 -1.3424464395 -0.2369189975 0 0.6050347452 -0.5041986877 -1.5583688745 0 -1.6740224725 -2.3577057242 -0.3606407826 0 -2.5938503957 0.3361546632 -0.998251117 0 -1.13800319 -0.8507544425 3.4412886915 0 -0.0753147733 -0.0182756246 -2.8287611757 0 -1.0201866489 0.0964998608 -2.5598836281 0 -1.9671052587 0.7708016186 0.7708123102 0 -1.1299308744 1.1379221874 0.4440366637 0 0.243718325 0.8675770272 -3.0456806955 0 -1.7666934936 0.5724182453 1.7106163981 0 -2.6555427754 0.13372964 -1.948501008 0 -3.1687213682 0.8579647531 -2.328382499 0 -1.1818249287 -1.9171320457 0.3450520737 0 -1.6397511226 -1.0618919871 0.4866223864 0 -0.8301818699 0.0362830616 3.2151541486 0 0.0072782598 -0.1082850943 2.7456924615