Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF55 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5834,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7473,-.4784;-.5738,-2.7622,.4708;-.7173,.2918,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8526,2.1036; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212295/Gau-17362.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212295/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF55/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF55 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.416 1.3773 1.3768 1.5151 1.9074 1.0355 1.0169 1.4654 1.54 0.9618 0.9589 0.9617 0.9847 0.9597 1.7403 1.0008 0.9598 1.6172 0.9664 1.7696 0.9631 0.9813 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 14 22 22 108.9752 110.5045 108.8827 112.941 108.1541 107.2748 123.4363 117.3126 116.2272 110.4108 103.6151 114.0242 106.5001 164.6914 106.5895 113.2951 106.5516 105.26 112.7482 101.4868 105.3384 103.2092 101.7356 103.2521 103.8441 106.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 2 17 5 5 13 2 17 6 7 14 18 22 6 7 14 18 22 13 11 21 17 21 13 11 21 17 21 9 8 1 10 1 9 8 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5934 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 175.7675 170.4218 167.4164 166.1097 178.8066 180.2816 183.0499 178.4469 177.3886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 16 16 9 9 18 18 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 14 10 14 -151.7515 -27.0954 90.4847 -76.2595 57.5265 165.4586 -60.7554 43.3483 177.1344 95.4165 -19.4651 10.9526 -103.4973 146.7788 32.3289 -3.4676 -120.5532 -138.8885 104.0259 -7.8863 112.6863 -52.1846 55.2122 -107.3968 -41.5132 66.1983 77.475 -174.8135 -49.7793 -155.213 59.9366 -45.4971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 675.7920591384 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= 2.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00146 0.00188 0.00245 0.00549 0.00588 0.00938 0.01006 0.01231 0.01776 0.02029 0.02092 0.02430 0.02498 0.03559 0.03981 0.03996 0.04249 0.05096 0.05278 0.05578 0.05629 0.06771 0.07140 0.07489 0.07813 0.08007 0.08793 0.09514 0.10270 0.10678 0.11291 0.11642 0.11866 0.12095 0.13332 0.14260 0.14585 0.15659 0.18815 0.19236 0.20820 0.23681 0.31296 0.38781 0.41957 0.43850 0.45741 0.47803 0.49479 0.50426 0.50853 0.53798 0.55179 0.55292 0.55337 0.55559 0.55726 0.58594 1.08465 -4.80937328e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.73028 2.59677 2.61586 2.86532 3.49940 1.93525 1.91025 2.86719 2.98798 1.83415 1.81684 1.82725 1.86590 1.81784 3.29007 1.88902 1.81770 3.12080 1.83475 3.43897 1.82096 1.85009 1.89568 1.91364 1.87852 2.00245 1.89224 1.87749 2.21995 2.03053 1.99744 1.94261 1.83450 2.10626 1.87054 2.84307 1.85832 2.08175 1.87313 1.85848 2.19755 1.79350 1.74724 1.82456 1.95677 1.78227 1.80828 1.89353 3.08176 3.02036 2.91360 2.90264 2.78643 3.13227 3.10241 3.16619 3.26112 3.16590 -2.64060 -0.44001 1.59733 -1.36292 0.94260 2.87277 -1.10488 0.69790 3.00343 2.13732 -0.17078 -0.02502 -2.11608 2.30540 0.21434 -0.05273 -2.17331 -2.35804 1.80456 -0.04760 2.21330 -0.39478 1.53115 -1.92593 -0.56588 1.30155 1.63722 -2.77854 -1.28787 -3.09185 0.75322 -1.05077 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 0.00003 -0.00002 -0.00001 0.00006 -0.00041 0.00001 0.00001 0.00007 -0.00004 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00025 0.00002 0.00000 -0.00009 0.00002 -0.00009 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00006 -0.00003 -0.00008 -0.00010 0.00013 -0.00006 -0.00001 -0.00020 -0.00026 0.00004 -0.00004 -0.00002 0.00015 0.00005 -0.00002 -0.00001 0.00005 0.00017 -0.00004 0.00013 0.00002 0.00014 0.00020 -0.00004 -0.00015 -0.00014 -0.00005 0.00003 0.00001 -0.00009 0.00044 0.00045 0.00044 0.00022 -0.00005 0.00022 -0.00005 0.00021 -0.00007 -0.00042 -0.00062 0.00009 -0.00002 -0.00008 -0.00019 -0.00025 -0.00004 0.00003 0.00024 -0.00079 -0.00078 0.00091 0.00091 -0.00000 0.00012 0.00020 0.00002 0.00010 0.00041 0.00024 0.00045 0.00028 -0.00006 0.00003 0.00004 -0.00006 -0.00006 0.00002 0.00003 -0.00007 -0.00011 -0.00001 -0.00001 -0.00000 -0.00006 -0.00001 0.00031 -0.00004 -0.00001 0.00014 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00007 -0.00004 -0.00000 -0.00001 0.00005 -0.00012 -0.00006 -0.00004 0.00001 0.00005 0.00001 0.00002 0.00017 -0.00002 0.00002 0.00005 0.00017 -0.00004 0.00002 0.00002 0.00017 -0.00003 0.00003 0.00004 0.00009 -0.00002 -0.00026 0.00005 -0.00001 -0.00003 0.00015 0.00003 0.00010 0.00011 0.00012 0.00007 0.00009 0.00015 -0.00011 0.00012 -0.00014 0.00018 -0.00008 0.00029 0.00004 0.00012 0.00009 -0.00022 -0.00025 -0.00013 -0.00031 0.00009 -0.00008 0.00017 0.00024 0.00018 0.00027 -0.00009 0.00002 0.00001 0.00006 0.00005 -0.00031 -0.00029 -0.00016 -0.00014 -0.00003 0.00001 0.00003 0.00000 -0.00047 0.00003 0.00005 0.00000 -0.00015 -0.00001 -0.00001 -0.00000 -0.00008 -0.00000 0.00056 -0.00002 -0.00000 0.00005 0.00001 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00011 -0.00016 -0.00014 -0.00014 0.00014 -0.00001 0.00001 -0.00017 -0.00008 0.00002 -0.00002 0.00003 0.00032 0.00001 0.00000 0.00001 0.00022 0.00013 -0.00002 0.00017 0.00011 0.00013 -0.00005 0.00001 -0.00016 -0.00017 0.00009 0.00006 0.00011 0.00002 0.00056 0.00051 0.00053 0.00038 -0.00016 0.00034 -0.00019 0.00038 -0.00015 -0.00013 -0.00058 0.00021 0.00007 -0.00029 -0.00043 -0.00038 -0.00035 0.00013 0.00016 -0.00062 -0.00054 0.00109 0.00118 -0.00009 0.00014 0.00021 0.00008 0.00015 0.00010 -0.00005 0.00029 0.00015 2.73025 2.59678 2.61590 2.86532 3.49893 1.93528 1.91029 2.86719 2.98783 1.83414 1.81683 1.82725 1.86582 1.81783 3.29063 1.88900 1.81770 3.12085 1.83476 3.43889 1.82095 1.85009 1.89569 1.91363 1.87856 2.00242 1.89225 1.87749 2.22006 2.03038 1.99730 1.94247 1.83463 2.10625 1.87054 2.84290 1.85823 2.08176 1.87311 1.85851 2.19787 1.79351 1.74725 1.82457 1.95699 1.78240 1.80826 1.89370 3.08187 3.02049 2.91355 2.90264 2.78627 3.13210 3.10250 3.16625 3.26124 3.16592 -2.64004 -0.43950 1.59786 -1.36255 0.94245 2.87311 -1.10507 0.69829 3.00328 2.13719 -0.17137 -0.02481 -2.11601 2.30510 0.21391 -0.05311 -2.17366 -2.35792 1.80472 -0.04822 2.21276 -0.39369 1.53233 -1.92602 -0.56574 1.30176 1.63731 -2.77839 -1.28777 -3.09190 0.75350 -1.05062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001541 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.404621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.4448 1.3742 1.3843 1.5163 1.8518 1.0241 1.0109 1.5173 1.5812 0.9706 0.9614 0.9669 0.9874 0.962 1.741 0.9996 0.9619 1.6515 0.9709 1.8198 0.9636 0.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 14 22 22 108.6143 109.6437 107.6314 114.7321 108.4174 107.5721 127.1937 116.3409 114.445 111.3036 105.1088 120.6801 107.1738 162.8961 106.4737 119.2753 107.3225 106.4829 125.9103 102.7602 100.1095 104.5397 112.1146 102.1165 103.6066 108.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 13 2 17 5 5 13 2 6 7 14 18 22 6 7 14 18 13 11 21 17 21 13 11 21 17 9 8 1 10 1 9 8 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.5719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.054 166.9373 166.3087 159.6504 179.4658 177.7549 181.4092 186.8486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 16 16 9 9 18 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 14 10 -151.2951 -25.2108 91.5205 -78.0897 54.0073 164.5978 -63.3052 39.9869 172.084 122.4596 -9.7852 -1.4335 -121.2423 132.0895 12.2807 -3.0214 -124.5216 -135.106 103.3939 -2.727 126.813 -22.6191 87.7283 -110.3475 -32.4224 74.5732 93.806 -159.1984 -73.7895 -177.1502 43.1561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213631421 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:.7893,.445,.3466;-.5149,.9885,.4391;1.6818,1.4631,.0934;1.0966,-.2676,1.4839;.8355,-.5236,-.8175;.4003,-1.4531,-.6797;.5833,-.1453,-1.7271;-.4629,2.9385,-1.3;-2.424,.1403,2.927;-.1094,-2.1642,2.3891;.1672,.522,-3.0511;.148,1.4817,-2.831;-.257,-2.7472,-.4784;-.5738,-2.7622,.4708;-.7173,.2917,-3.3436;.3367,-3.4945,-.5804;-2.4552,-.3151,2.0837;-1.905,.2121,1.4893;.179,3.0169,-2.0119;1.0241,2.9764,-1.5517;-.9099,-2.5673,2.0406;-1.5794,-1.8527,2.1036; 0.000000 1.415978 0.000000 1.377305 2.273815 0.000000 1.376846 2.294887 2.295864 0.000000 1.515110 2.385198 2.343693 2.330280 0.000000 2.192631 2.837451 3.277789 2.563494 1.035515 0.000000 2.165937 2.680381 2.666059 3.254063 1.016857 1.685449 0.000000 3.239828 2.613330 2.952631 4.523377 3.728855 4.518387 3.284348 0.000000 4.132343 3.248563 5.160977 3.826681 5.008566 4.850165 5.548510 5.435289 0.000000 3.433302 3.729125 4.651396 2.423018 3.723806 3.191124 4.636689 6.306450 3.310165 0.000000 3.455029 3.586702 3.614883 4.696093 2.555133 3.094965 1.539953 3.050000 6.526623 6.073537 0.000000 3.403336 3.372833 3.302233 4.751587 2.923616 3.647497 2.013729 2.199845 6.447296 6.372387 0.984739 0.000000 3.459212 3.855442 4.670395 3.439718 2.500608 1.465407 3.005875 5.748452 4.962934 2.929936 4.181704 4.856128 0.000000 3.487146 3.751357 4.804512 3.168582 2.942343 1.996649 3.608061 5.970436 4.228552 2.062310 4.872305 5.425253 1.000849 0.000000 3.988853 3.851668 4.352088 5.187268 3.075205 3.374871 2.120318 3.353533 6.500411 6.266162 0.959668 1.558037 4.201957 4.888466 0.000000 4.072317 4.675657 5.180756 3.905281 3.021757 2.044760 3.548584 6.522252 5.756255 3.284269 4.718622 5.464658 0.959789 1.571688 4.804340 0.000000 3.757948 2.858101 4.923176 3.602421 4.391912 4.133491 4.876876 5.099456 0.958896 3.002472 5.826135 5.844559 4.160762 3.482724 5.730975 5.000022 0.000000 2.935865 1.907356 4.047011 3.039701 3.656878 3.576632 4.082286 4.158484 1.530120 3.111311 5.000535 4.948871 3.917361 3.414093 4.977350 4.800770 0.966423 0.000000 3.542529 3.256301 3.017461 4.883701 3.793748 4.669537 3.200672 0.961813 6.280344 6.804096 2.702648 1.740315 5.980553 6.334758 3.162787 6.668726 5.900479 4.946593 0.000000 3.172744 3.206810 2.330020 4.443348 3.581103 4.557367 3.157541 1.508668 6.323834 6.575719 3.001026 2.153644 5.962622 6.290912 3.667513 6.579325 6.012969 5.046661 0.963138 0.000000 3.851198 3.919835 5.172323 3.102441 3.923322 3.218528 4.721450 6.455514 3.226354 0.961651 6.052294 6.422317 2.608553 1.617203 6.099305 3.046876 2.731690 3.003219 6.985193 6.883193 0.000000 3.738606 3.460619 5.066554 3.171341 4.016325 3.438905 4.718780 5.982136 2.315866 1.529454 5.938076 6.200930 3.035803 2.122396 5.917247 3.683851 1.769595 2.178664 6.613792 6.592350 0.981259 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:-.3238,-.4231,.8362;-.2679,-1.1289,-.3901;-1.4526,-.8095,1.5243;.8347,-.6134,1.5554;-.4335,1.0595,.544;.427,1.5489,.2403;-1.2252,1.348,-.0253;-2.7857,-1.3528,-1.0536;2.5093,-2.5581,-1.2831;3.0937,-.0946,.8493;-2.4446,1.6745,-.9073;-2.9599,.8354,-.9102;1.6461,2.2139,-.2277;2.3741,1.5276,-.2014;-2.2256,1.863,-1.8225;1.9282,2.9336,.3413;2.2773,-1.6732,-1.5707;1.3616,-1.5461,-1.2892;-3.4937,-.8074,-.6981;-3.4026,-.9216,.2539;3.3718,.2716,.0047;3.1082,-.4135,-.6465; 1.1212401 0.5579440 0.5030501 -24.65766 -24.64778 -24.64572 -19.17120 -19.16013 -19.15999 -19.15543 -19.14951 -19.13921 -6.86957 -1.21257 -1.16784 -1.16510 -1.07700 -1.05866 -1.04984 -1.04402 -1.03907 -1.02391 -0.60241 -0.60008 -0.57416 -0.56880 -0.56439 -0.56402 -0.54986 -0.53801 -0.51600 -0.50539 -0.45961 -0.44794 -0.43377 -0.43344 -0.42515 -0.41740 -0.41064 -0.40536 -0.39550 -0.38895 -0.37687 -0.37363 -0.35796 -0.35549 -0.34700 -0.34201 -0.33499 -0.02370 -0.00176 0.00954 0.02750 0.04584 0.06230 0.07333 0.08594 0.09291 0.10244 0.12200 0.12551 0.12948 0.13864 0.14367 0.14835 0.15039 0.15510 0.16509 0.16884 0.17532 0.17993 0.18600 0.19146 0.20434 0.20975 0.22218 0.23144 0.23790 0.24428 0.24778 0.25374 0.25738 0.26635 0.27131 0.27794 0.28283 0.29123 0.29851 0.30232 0.30733 0.33321 0.33828 0.34341 0.36160 0.36807 0.37384 0.38027 0.39338 0.40506 0.41291 0.45034 0.47356 0.47571 0.48042 0.48309 0.48563 0.49509 0.50803 0.52199 0.54218 0.55234 0.55361 0.56141 0.57645 0.59191 0.61242 0.63148 0.64559 0.65761 0.67390 0.76872 0.90752 0.92393 0.92792 0.93934 0.94639 0.95603 0.96362 0.97606 0.98163 0.98498 0.99216 1.01236 1.01926 1.04096 1.04796 1.07544 1.07887 1.10487 1.10873 1.17705 1.20991 1.23403 1.24474 1.26682 1.27907 1.28641 1.29245 1.30593 1.31138 1.32088 1.34183 1.35212 1.36078 1.37429 1.38771 1.39219 1.40568 1.41666 1.42032 1.43606 1.44169 1.45197 1.46600 1.48125 1.50131 1.50592 1.54282 1.55566 1.58185 1.59615 1.60357 1.62374 1.64923 1.68069 1.68938 1.71902 1.72836 1.75141 1.77984 1.81392 1.86535 1.93988 1.95462 1.98542 1.99335 2.00432 2.00750 2.05699 2.06313 2.07990 2.14204 2.20809 2.26097 2.26894 2.28949 2.31650 2.34221 2.36642 2.39197 2.42500 2.53936 2.55218 2.58312 2.58468 2.62148 2.63409 2.67781 2.70100 2.72160 2.78393 2.79319 2.86705 3.07100 3.07739 3.09805 3.10918 3.11550 3.12934 3.13870 3.14890 3.16884 3.21008 3.22548 3.25043 3.27996 3.28092 3.30560 3.31047 3.33378 3.45893 3.59369 3.64588 3.67657 3.68639 3.71015 3.77363 3.78510 3.79634 3.80371 3.81490 3.82610 3.83724 3.85552 3.87597 3.88224 3.88795 3.89827 3.90209 3.91954 3.95691 3.98244 4.09373 4.26131 4.27842 4.39714 4.64006 4.66453 4.95907 4.96790 4.97403 4.98861 5.00280 5.06036 5.32030 5.34902 5.36922 5.37914 5.39790 5.54705 5.57221 5.61894 5.62863 5.64296 5.65743 5.82135 6.30239 6.34331 6.34974 6.37128 6.42408 6.45055 6.52490 6.61081 6.65942 14.56117 49.85090 49.86538 49.87304 49.89075 49.92340 49.94253 66.82744 66.83438 66.85647 1-A. 0.3621 0.5224 -1.5148 1.6427 -67.0958 -50.4701 -64.0120 -0.9797 7.0750 2.4037 -6.5699 10.0559 -3.4860 -0.9797 7.0750 2.4037 1.1361 -9.0974 -6.7545 29.1472 -14.0972 19.5774 -12.7708 11.2260 -1.3064 12.7644 -1951.8889 -517.1444 -413.2433 -41.3573 -24.4385 13.8992 40.8818 55.8723 -25.5694 -330.8606 -337.8327 -163.8458 -5.1989 19.3705 -7.4117 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:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; 0.000000 1.444799 0.000000 1.374151 2.289799 0.000000 1.384255 2.312631 2.322951 0.000000 1.516263 2.390311 2.346040 2.341484 0.000000 2.173889 2.831331 3.260726 2.536370 1.024090 0.000000 2.142297 2.623123 2.660738 3.244726 1.010859 1.680119 0.000000 2.718578 1.927403 2.628402 3.950043 3.340278 4.074272 3.001834 0.000000 4.385225 3.321976 5.398495 4.231144 5.175148 5.014236 5.545783 4.658521 0.000000 3.163678 3.450637 4.371539 2.112908 3.573486 3.106763 4.457704 5.368519 3.602291 0.000000 3.417690 3.463751 3.570195 4.686997 2.587057 3.156370 1.581171 2.938841 6.329951 5.906779 0.000000 3.348971 3.147487 3.313747 4.709643 2.959160 3.661906 2.070972 2.136929 6.058149 6.065625 0.987391 0.000000 3.460765 3.853834 4.684388 3.389136 2.540221 1.517252 3.057665 5.297832 5.065814 2.926851 4.319024 4.900483 0.000000 3.466544 3.734982 4.787600 3.086307 2.967246 2.039974 3.630752 5.416376 4.389911 2.081502 4.960781 5.400586 0.999626 0.000000 4.124882 3.966224 4.447072 5.333014 3.207957 3.539744 2.231064 3.467040 6.474349 6.291844 0.961957 1.568826 4.434595 5.117008 0.000000 4.159943 4.733015 5.293445 3.957102 3.141182 2.157458 3.672343 6.150539 5.921283 3.403839 4.923200 5.601669 0.961888 1.580212 5.035205 0.000000 3.776985 2.800062 4.926376 3.670887 4.374359 4.125391 4.754098 4.313236 0.961429 2.994379 5.607924 5.450116 4.122577 3.487234 5.732605 4.992489 0.000000 2.958268 1.851804 4.032244 3.094208 3.676798 3.621557 4.006956 3.370296 1.548131 3.015580 4.831942 4.601273 3.963905 3.484548 5.053473 4.882322 0.970909 0.000000 3.419683 2.832897 3.101693 4.736213 3.784752 4.579956 3.227430 0.970593 5.562828 6.232490 2.700411 1.741029 5.856312 6.103188 3.207455 6.666046 5.203857 4.280573 0.000000 3.567842 3.259298 2.871812 4.846734 4.073294 4.982371 3.604342 1.529770 6.132897 6.566443 3.185601 2.285362 6.367084 6.609532 3.847351 7.125304 5.818163 4.862181 0.963610 0.000000 3.722661 3.788124 5.031313 2.906463 3.884834 3.224639 4.665066 5.685957 3.453185 0.966940 6.028204 6.248635 2.634735 1.651459 6.270357 3.123173 2.758646 3.013581 6.532469 6.985600 0.000000 3.727506 3.418896 5.040440 3.117989 4.058344 3.506814 4.716146 5.271518 2.507684 1.529336 5.931175 6.033108 3.075277 2.170569 6.119107 3.746894 1.819823 2.243864 6.151126 6.671877 0.979023 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:-.321,-.1244,.9861;-.3608,-1.0767,-.0997;-1.43,-.3127,1.7755;.8881,-.228,1.6519;-.3934,1.2644,.3818;.4727,1.6281,-.026;-1.1801,1.4114,-.2356;-2.2225,-1.3924,-.486;2.0855,-2.9214,-1.3836;2.8386,-.1895,.8404;-2.4754,1.4613,-1.1411;-2.8658,.5563,-1.0818;1.7719,2.0832,-.664;2.4414,1.3617,-.4895;-2.4131,1.6831,-2.0751;2.1673,2.9144,-.3847;1.9534,-1.9692,-1.3991;1.0823,-1.8055,-1.0029;-3.1313,-1.119,-.6894;-3.6077,-1.226,.1413;3.2651,.0156,-.0028;3.0067,-.732,-.5796; 1.0715788 0.5841562 0.5408918 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= 2.22D-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 1.42449213e-01 2.05511875e-01 -5.95973165e-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 0.002497035 -0.001881863 -0.001813940 -0.008799591 0.001245998 -0.000800406 0.004581160 0.006572420 -0.004802418 -0.000673026 -0.006130980 0.006517956 -0.000249334 -0.001358748 -0.002729702 0.001574167 0.003890141 0.000213791 0.000646357 -0.000812666 0.003686621 -0.002678842 -0.000032494 0.003424639 -0.000959506 0.002227897 0.003126729 0.003413680 0.002179354 0.001748283 0.001739278 -0.000653607 -0.000712511 -0.000830103 0.002254628 -0.000624781 -0.000989852 -0.000208466 -0.000886621 -0.000381104 -0.001241837 0.000713520 -0.002563566 -0.000691903 -0.002199043 0.000873089 -0.003125399 -0.000887284 -0.001474965 -0.003869441 -0.000565136 0.003451897 0.003801696 -0.003259470 -0.000263200 -0.000838316 -0.003122328 0.004002113 0.000090358 0.003040706 -0.001414218 -0.002086853 -0.001194812 -0.001501468 0.000670082 0.001126208 0.008799591 0.002740039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548562917826 -783.548563193088 -0.000000275262 -783.548563185937 0.000000007151 -783.548563202509 -0.000000016573 -783.548563202579 -0.000000000070 -783.548563202596 -0.000000000018 -783.548563203 6 7.811818208056e+02 -3.220658899445e+03 9.752355588280e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23234S Fri Sep 30 02:33:41 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 0.873817 -0.423144 -0.367228 -0.328914 -0.877808 0.554907 0.532297 0.263726 0.272774 0.266238 -0.677536 0.404587 -0.726506 0.441458 0.275895 0.286426 -0.606834 0.304918 -0.509231 0.269325 -0.634035 0.404868 -0.00000 -24.66831 -24.65767 -24.64968 -19.18273 -19.15602 -19.15190 -19.15186 -19.14471 -19.13169 -6.88116 -1.21779 -1.17612 -1.17056 -1.08316 -1.05042 -1.04286 -1.03588 -1.03391 -1.01667 -0.61081 -0.60640 -0.57037 -0.56518 -0.56354 -0.56126 -0.54729 -0.53422 -0.52018 -0.50939 -0.45832 -0.44918 -0.43864 -0.43143 -0.42202 -0.41658 -0.41321 -0.40373 -0.39728 -0.38843 -0.38417 -0.37810 -0.35549 -0.35166 -0.34403 -0.33702 -0.32866 -0.01935 0.00431 0.01135 0.02906 0.04706 0.06571 0.07493 0.08711 0.09780 0.10237 0.12042 0.12751 0.13510 0.14047 0.14738 0.15480 0.15690 0.16088 0.16795 0.17263 0.17512 0.18344 0.18761 0.20158 0.20393 0.21506 0.22365 0.22828 0.23514 0.23793 0.24426 0.25021 0.26230 0.26827 0.27469 0.28237 0.28427 0.28875 0.29666 0.30457 0.31057 0.32459 0.33968 0.34515 0.34998 0.36272 0.36884 0.37154 0.38088 0.40009 0.42613 0.44675 0.46433 0.47232 0.47471 0.48629 0.49289 0.50474 0.50942 0.52798 0.54243 0.55670 0.55816 0.57080 0.57152 0.58325 0.61257 0.63147 0.64247 0.65125 0.67208 0.76462 0.92332 0.92888 0.93748 0.95041 0.95334 0.95951 0.96797 0.97566 0.99240 0.99608 1.00985 1.02339 1.02821 1.05688 1.06173 1.07493 1.08192 1.09510 1.11042 1.15894 1.21217 1.22083 1.23967 1.24785 1.27305 1.28539 1.29812 1.30511 1.31102 1.32937 1.33638 1.35449 1.37029 1.37886 1.38717 1.40191 1.41284 1.42033 1.42747 1.43466 1.44275 1.44759 1.45870 1.48029 1.50029 1.51342 1.54211 1.54870 1.57910 1.58496 1.59542 1.60761 1.64354 1.67823 1.70802 1.72587 1.73641 1.75824 1.78485 1.80229 1.85338 1.94073 1.95552 1.99237 1.99686 2.01395 2.02681 2.03903 2.07305 2.12057 2.15057 2.24226 2.25039 2.25881 2.28518 2.30364 2.32703 2.34542 2.38886 2.41725 2.46669 2.49523 2.52472 2.57509 2.64532 2.66719 2.67719 2.69200 2.70224 2.76721 2.78104 2.84716 3.07312 3.07427 3.09613 3.10098 3.11242 3.12109 3.14931 3.16379 3.17536 3.20889 3.22825 3.24883 3.27719 3.27952 3.30302 3.30802 3.33693 3.44335 3.62160 3.64932 3.69157 3.69632 3.71363 3.75859 3.78086 3.78842 3.79956 3.81186 3.82190 3.83849 3.86043 3.87061 3.87823 3.88750 3.89331 3.90264 3.91338 3.93989 3.97881 4.07118 4.23884 4.25582 4.37803 4.62956 4.65672 4.95215 4.96338 4.97036 4.98796 5.00197 5.05241 5.31997 5.34885 5.36544 5.37460 5.40754 5.50232 5.59450 5.61841 5.62874 5.63946 5.64889 5.77680 6.30017 6.34068 6.34488 6.37077 6.41828 6.46316 6.56023 6.60407 6.68159 14.53551 49.84321 49.86411 49.86913 49.88796 49.92224 49.93732 66.81747 66.82458 66.84781 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 0.862822 -0.440658 -0.327955 -0.342056 -0.817190 0.545956 0.514255 0.286977 0.281194 0.271181 -0.666065 0.398854 -0.712559 0.413607 0.276077 0.290275 -0.613734 0.297657 -0.548376 0.262251 -0.604379 0.371863 -0.00000 -1.80875866e-01 1.19715330e-01 -7.41947678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4597 0.3043 -1.8858 1.9648 -62.8823 -47.0966 -65.7520 1.0052 3.3893 -1.8253 -4.3054 11.4804 -7.1750 1.0052 3.3893 -1.8253 -37.4340 -9.3802 -10.0158 34.8804 -4.3274 10.7883 -8.9908 7.9667 -7.7553 17.6815 -1606.2076 -462.7720 -453.3173 31.5779 -40.7839 9.6031 22.2618 51.5164 -27.1774 -295.8393 -322.1407 -171.3029 -32.4843 -17.8320 -32.6328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5485632 5.182E-9 1.438E-5 -5.6255467,3.1044864,2.5210603,-3.9229109,-1.3746041,4.8403207 C01 [X(B1F3H12O6)] -0.5786099 -0.0056587 -0.5125551 -0.000054085 -0.000008057 -0.000025874 0.000018698 -0.000013434 -0.000000360 0.000006346 0.000006635 0.000002105 0.000004759 -0.000001730 0.000003829 0.000023973 0.000012886 0.000020286 -0.000006244 -0.000006229 0.000003413 -0.000000532 0.000005502 -0.000018616 0.000001324 0.000009515 -0.000006980 -0.000002499 -0.000007991 -0.000009419 -0.000001515 -0.000005713 0.000000718 -0.000018720 0.000021173 0.000020373 0.000014420 -0.000036778 -0.000034777 0.000000965 0.000010107 0.000026005 -0.000000416 -0.000019189 -0.000019971 0.000006124 0.000000011 0.000006024 0.000002925 0.000009959 -0.000000410 0.000001921 0.000016570 0.000011304 0.000005008 -0.000007544 0.000001989 0.000002777 0.000003152 0.000024987 -0.000012244 -0.000003219 -0.000000919 0.000002511 0.000017316 -0.000004846 0.000004504 -0.000002943 0.000001139 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:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; Gaussian 16 GINC-DEPAZ17 LAMSABHI Optimization 6Agua-BF3 CONF55 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; Optimization 6Agua-BF3 CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF55/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 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.4448 1.3742 1.3843 1.5163 1.8518 1.0241 1.0109 1.5173 1.5812 0.9706 0.9614 0.9669 0.9874 0.962 1.741 0.9996 0.9619 1.6515 0.9709 1.8198 0.9636 0.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 14 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 14 22 22 108.6143 109.6437 107.6314 114.7321 108.4174 107.5721 127.1937 116.3409 114.445 111.3036 105.1088 120.6801 107.1738 162.8961 106.4737 119.2753 107.3225 106.4829 125.9103 102.7602 100.1095 104.5397 112.1146 102.1165 103.6066 108.491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 2 17 5 5 13 2 17 6 7 14 18 22 6 7 14 18 22 13 11 21 17 21 13 11 21 17 21 9 8 1 10 1 9 8 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.5719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.054 166.9373 166.3087 159.6504 179.4658 177.7549 181.4092 186.8486 181.3928 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 16 16 9 9 18 18 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 2 2 2 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 14 10 14 -151.2951 -25.2108 91.5205 -78.0897 54.0073 164.5978 -63.3052 39.9869 172.084 122.4596 -9.7852 -1.4335 -121.2423 132.0895 12.2807 -3.0214 -124.5216 -135.106 103.3939 -2.727 126.813 -22.6191 87.7283 -110.3475 -32.4224 74.5732 93.806 -159.1984 -73.7895 -177.1502 43.1561 -60.2046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00055 0.00108 0.00157 0.00220 0.00353 0.00449 0.00471 0.00643 0.00710 0.00867 0.00913 0.01346 0.01464 0.01500 0.01562 0.01703 0.01757 0.02067 0.02136 0.02241 0.02350 0.02689 0.02708 0.02985 0.03261 0.03627 0.03733 0.04019 0.04484 0.05971 0.06222 0.06657 0.07196 0.07861 0.08126 0.08918 0.09137 0.10527 0.11089 0.11985 0.16315 0.18791 0.24386 0.26017 0.30933 0.36121 0.37470 0.40650 0.41132 0.45285 0.46944 0.50041 0.50266 0.52093 0.53524 0.54035 0.54051 0.54245 0.80472 Angle between quadratic step and forces= 76.93 degrees. 1 2 3 0.00116378 0.00000189 0.00000000 0.00000154 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.73028 2.59677 2.61586 2.86532 3.49940 1.93525 1.91025 2.86719 2.98798 1.83415 1.81684 1.82725 1.86590 1.81784 3.29007 1.88902 1.81770 3.12080 1.83475 3.43897 1.82096 1.85009 1.89568 1.91364 1.87852 2.00245 1.89224 1.87749 2.21995 2.03053 1.99744 1.94261 1.83450 2.10626 1.87054 2.84307 1.85832 2.08175 1.87313 1.85848 2.19755 1.79350 1.74724 1.82456 1.95677 1.78227 1.80828 1.89353 3.08176 3.02036 2.91360 2.90264 2.78643 3.13227 3.10241 3.16619 3.26112 3.16590 -2.64060 -0.44001 1.59733 -1.36292 0.94260 2.87277 -1.10488 0.69790 3.00343 2.13732 -0.17078 -0.02502 -2.11608 2.30540 0.21434 -0.05273 -2.17331 -2.35804 1.80456 -0.04760 2.21330 -0.39478 1.53115 -1.92593 -0.56588 1.30155 1.63722 -2.77854 -1.28787 -3.09185 0.75322 -1.05077 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00001 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 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 0.00007 -0.00011 -0.00036 0.00006 0.00007 -0.00011 -0.00018 -0.00003 -0.00003 -0.00001 -0.00015 -0.00001 0.00121 -0.00006 -0.00001 0.00015 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00000 0.00010 -0.00009 0.00000 -0.00002 0.00029 -0.00049 -0.00016 -0.00027 0.00021 -0.00041 -0.00007 -0.00053 0.00038 -0.00039 0.00001 0.00015 0.00119 -0.00032 0.00006 0.00004 0.00044 -0.00004 0.00001 0.00073 0.00006 0.00017 -0.00041 0.00014 -0.00027 -0.00004 0.00051 0.00038 0.00079 -0.00014 0.00275 0.00266 0.00268 0.00132 0.00021 0.00123 0.00012 0.00135 0.00025 -0.00112 -0.00264 0.00072 0.00096 -0.00059 -0.00035 -0.00104 -0.00112 -0.00007 -0.00015 -0.00311 -0.00352 0.00308 0.00331 -0.00023 0.00021 0.00034 -0.00018 -0.00006 0.00017 0.00015 0.00062 0.00060 -0.00015 0.00006 0.00007 -0.00011 -0.00036 0.00006 0.00007 -0.00011 -0.00018 -0.00003 -0.00003 -0.00001 -0.00015 -0.00001 0.00121 -0.00006 -0.00001 0.00015 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00000 0.00010 -0.00009 0.00000 -0.00002 0.00029 -0.00049 -0.00016 -0.00027 0.00021 -0.00041 -0.00007 -0.00053 0.00038 -0.00039 0.00001 0.00015 0.00119 -0.00032 0.00006 0.00004 0.00044 -0.00004 0.00001 0.00073 0.00006 0.00017 -0.00041 0.00014 -0.00027 -0.00004 0.00051 0.00038 0.00079 -0.00014 0.00275 0.00266 0.00268 0.00132 0.00021 0.00123 0.00012 0.00135 0.00025 -0.00112 -0.00264 0.00072 0.00096 -0.00059 -0.00035 -0.00104 -0.00112 -0.00007 -0.00015 -0.00311 -0.00352 0.00308 0.00331 -0.00023 0.00021 0.00034 -0.00018 -0.00006 0.00017 0.00015 0.00062 0.00060 2.73012 2.59682 2.61593 2.86521 3.49904 1.93531 1.91031 2.86708 2.98780 1.83412 1.81681 1.82724 1.86574 1.81783 3.29127 1.88896 1.81769 3.12095 1.83474 3.43902 1.82093 1.85006 1.89571 1.91364 1.87862 2.00236 1.89225 1.87746 2.22024 2.03004 1.99728 1.94235 1.83471 2.10586 1.87046 2.84255 1.85869 2.08136 1.87314 1.85862 2.19874 1.79318 1.74730 1.82460 1.95721 1.78223 1.80829 1.89426 3.08182 3.02053 2.91319 2.90278 2.78616 3.13223 3.10292 3.16657 3.26192 3.16576 -2.63784 -0.43736 1.60001 -1.36160 0.94282 2.87400 -1.10476 0.69926 3.00368 2.13620 -0.17343 -0.02430 -2.11512 2.30480 0.21399 -0.05377 -2.17443 -2.35812 1.80441 -0.05071 2.20978 -0.39170 1.53446 -1.92616 -0.56566 1.30188 1.63704 -2.77859 -1.28770 -3.09170 0.75384 -1.05017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.003386 0.001164 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.404813e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7145272404 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) -0.0215706316 0.000000 1.444799 0.000000 1.374151 2.289799 0.000000 1.384255 2.312631 2.322951 0.000000 1.516263 2.390311 2.346040 2.341484 0.000000 2.173889 2.831331 3.260726 2.536370 1.024090 0.000000 2.142297 2.623123 2.660738 3.244726 1.010859 1.680119 0.000000 2.718578 1.927403 2.628402 3.950043 3.340278 4.074272 3.001834 0.000000 4.385225 3.321976 5.398495 4.231144 5.175148 5.014236 5.545783 4.658521 0.000000 3.163678 3.450637 4.371539 2.112908 3.573486 3.106763 4.457704 5.368519 3.602291 0.000000 3.417690 3.463751 3.570195 4.686997 2.587057 3.156370 1.581171 2.938841 6.329951 5.906779 0.000000 3.348971 3.147487 3.313747 4.709643 2.959160 3.661906 2.070972 2.136929 6.058149 6.065625 0.987391 0.000000 3.460765 3.853834 4.684388 3.389136 2.540221 1.517252 3.057665 5.297832 5.065814 2.926851 4.319024 4.900483 0.000000 3.466544 3.734982 4.787600 3.086307 2.967246 2.039974 3.630752 5.416376 4.389911 2.081502 4.960781 5.400586 0.999626 0.000000 4.124882 3.966224 4.447072 5.333014 3.207957 3.539744 2.231064 3.467040 6.474349 6.291844 0.961957 1.568826 4.434595 5.117008 0.000000 4.159943 4.733015 5.293445 3.957102 3.141182 2.157458 3.672343 6.150539 5.921283 3.403839 4.923200 5.601669 0.961888 1.580212 5.035205 0.000000 3.776985 2.800062 4.926376 3.670887 4.374359 4.125391 4.754098 4.313236 0.961429 2.994379 5.607924 5.450116 4.122577 3.487234 5.732605 4.992489 0.000000 2.958268 1.851804 4.032244 3.094208 3.676798 3.621557 4.006956 3.370296 1.548131 3.015580 4.831942 4.601273 3.963905 3.484548 5.053473 4.882322 0.970909 0.000000 3.419683 2.832897 3.101693 4.736213 3.784752 4.579956 3.227430 0.970593 5.562828 6.232490 2.700411 1.741029 5.856312 6.103188 3.207455 6.666046 5.203857 4.280573 0.000000 3.567842 3.259298 2.871812 4.846734 4.073294 4.982371 3.604342 1.529770 6.132897 6.566443 3.185601 2.285362 6.367084 6.609532 3.847351 7.125304 5.818163 4.862181 0.963610 0.000000 3.722661 3.788124 5.031313 2.906463 3.884834 3.224639 4.665066 5.685957 3.453185 0.966940 6.028204 6.248635 2.634735 1.651459 6.270357 3.123173 2.758646 3.013581 6.532469 6.985600 0.000000 3.727506 3.418896 5.040440 3.117989 4.058344 3.506814 4.716146 5.271518 2.507684 1.529336 5.931175 6.033108 3.075277 2.170569 6.119107 3.746894 1.819823 2.243864 6.151126 6.671877 0.979023 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:-.321,-.1244,.9861;-.3608,-1.0767,-.0997;-1.43,-.3127,1.7755;.8881,-.228,1.6519;-.3934,1.2644,.3818;.4727,1.6281,-.026;-1.1801,1.4114,-.2356;-2.2225,-1.3924,-.486;2.0855,-2.9214,-1.3836;2.8386,-.1895,.8404;-2.4754,1.4613,-1.1411;-2.8658,.5563,-1.0818;1.7719,2.0832,-.664;2.4414,1.3617,-.4895;-2.4131,1.6831,-2.0751;2.1673,2.9144,-.3847;1.9534,-1.9692,-1.3991;1.0823,-1.8055,-1.0029;-3.1313,-1.119,-.6894;-3.6077,-1.226,.1413;3.2651,.0156,-.0028;3.0067,-.732,-.5796; 1.0715788 0.5841562 0.5408918 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= 2.22D-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 -783.548563202572 -783.548563203 1 7.811818094924e+02 -3.220658890586e+03 9.752355612825e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D+00 1.93D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.60D-02 1.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-04 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.36D-07 3.96D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.50D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-13 3.74D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.26D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.805 1.263 66.631 0.842 -1.238 59.802 80.223 1.076 77.582 -0.252 -1.126 74.090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5939.800S Fri Sep 30 02:47:10 2022 -24.66831 -24.65767 -24.64968 -19.18273 -19.15602 -19.15190 -19.15186 -19.14471 -19.13169 -6.88116 -1.21779 -1.17612 -1.17056 -1.08316 -1.05042 -1.04286 -1.03588 -1.03391 -1.01667 -0.61081 -0.60640 -0.57037 -0.56518 -0.56354 -0.56126 -0.54729 -0.53422 -0.52018 -0.50939 -0.45832 -0.44918 -0.43864 -0.43143 -0.42202 -0.41658 -0.41321 -0.40373 -0.39728 -0.38843 -0.38417 -0.37810 -0.35549 -0.35166 -0.34403 -0.33702 -0.32866 -0.01935 0.00431 0.01135 0.02906 0.04706 0.06571 0.07493 0.08711 0.09780 0.10237 0.12042 0.12751 0.13510 0.14047 0.14738 0.15480 0.15690 0.16088 0.16795 0.17263 0.17512 0.18344 0.18761 0.20158 0.20393 0.21506 0.22365 0.22828 0.23514 0.23793 0.24426 0.25021 0.26230 0.26827 0.27469 0.28237 0.28427 0.28875 0.29666 0.30457 0.31057 0.32459 0.33968 0.34515 0.34998 0.36272 0.36884 0.37154 0.38088 0.40009 0.42613 0.44675 0.46433 0.47232 0.47471 0.48629 0.49289 0.50474 0.50942 0.52798 0.54243 0.55670 0.55816 0.57080 0.57152 0.58325 0.61257 0.63147 0.64247 0.65125 0.67208 0.76462 0.92332 0.92888 0.93748 0.95041 0.95334 0.95951 0.96797 0.97566 0.99240 0.99608 1.00985 1.02339 1.02821 1.05688 1.06173 1.07493 1.08192 1.09510 1.11042 1.15894 1.21217 1.22083 1.23967 1.24785 1.27305 1.28539 1.29812 1.30511 1.31102 1.32937 1.33638 1.35449 1.37029 1.37886 1.38717 1.40191 1.41284 1.42033 1.42747 1.43466 1.44275 1.44759 1.45870 1.48029 1.50029 1.51342 1.54211 1.54870 1.57910 1.58496 1.59542 1.60761 1.64354 1.67823 1.70802 1.72587 1.73641 1.75824 1.78485 1.80229 1.85338 1.94073 1.95552 1.99237 1.99686 2.01395 2.02681 2.03903 2.07305 2.12057 2.15057 2.24226 2.25039 2.25881 2.28518 2.30364 2.32703 2.34542 2.38886 2.41725 2.46669 2.49523 2.52472 2.57509 2.64532 2.66719 2.67719 2.69200 2.70224 2.76721 2.78104 2.84716 3.07312 3.07427 3.09613 3.10098 3.11242 3.12109 3.14931 3.16379 3.17536 3.20889 3.22825 3.24883 3.27719 3.27952 3.30302 3.30802 3.33693 3.44335 3.62160 3.64932 3.69157 3.69632 3.71363 3.75859 3.78086 3.78842 3.79956 3.81186 3.82190 3.83849 3.86043 3.87061 3.87823 3.88750 3.89331 3.90264 3.91338 3.93989 3.97881 4.07118 4.23884 4.25582 4.37803 4.62956 4.65672 4.95215 4.96338 4.97036 4.98796 5.00197 5.05241 5.31997 5.34885 5.36544 5.37460 5.40754 5.50232 5.59450 5.61841 5.62874 5.63946 5.64889 5.77680 6.30017 6.34068 6.34488 6.37077 6.41828 6.46316 6.56023 6.60407 6.68159 14.53551 49.84321 49.86411 49.86913 49.88796 49.92224 49.93732 66.81747 66.82458 66.84781 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 0.862822 -0.440658 -0.327954 -0.342056 -0.817190 0.545956 0.514255 0.286977 0.281194 0.271181 -0.666065 0.398854 -0.712559 0.413607 0.276077 0.290275 -0.613733 0.297657 -0.548376 0.262251 -0.604379 0.371863 -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 0.862822 -0.440658 -0.327954 -0.342056 0.243021 0.008866 -0.008677 -0.034882 0.000853 0.038666 -0.00000 -1.80875864e-01 1.19715622e-01 -7.41947879e-01 7.18051276e+01 1.26278313e+00 6.66308293e+01 8.42398182e-01 -1.23826278e+00 5.98018806e+01 -0.4163 0.0002 0.0003 0.0008 2.7307 5.1175 25.6156 34.3641 52.8346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5485632 1.736E-9 1.438E-5 0.1640011 0.1824814 -783.3660818 -783.3651376 -783.4314185 -5.6255449,3.1044852,2.5210597,-3.9229092,-1.3746042,4.8403212 C01 [X(B1F3H12O6)] -0.57861 -0.0056589 -0.5125554 1.8166772 0.0079391 -0.0038995 0.0790571 1.939177 0.0139245 0.0185281 -0.0072071 1.8859055 -1.0128967 0.205872 0.169395 0.180329 -0.7142652 0.0813672 0.1424621 0.0731029 -0.6122608 -0.7581848 -0.2842382 0.0545619 -0.3107936 -0.8052223 0.0773256 0.0448327 0.077471 -0.489347 -0.5069876 0.0169996 -0.0730729 -0.0047996 -0.6821118 0.2751009 -0.0725172 0.2985111 -0.9070332 -0.5855714 -0.1321087 -0.0626807 -0.1457507 -1.289257 0.0654648 -0.0587943 0.0713773 -1.1695565 0.4368638 0.432803 -0.1227012 0.370539 1.2503103 -0.2203313 -0.105391 -0.2076131 0.2843943 0.3484345 -0.1820035 0.2332003 -0.1384435 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0.000026024 -0.000000410 -0.000019199 -0.000020001 0.000006147 0.000000020 0.000006036 0.000002906 0.000009985 -0.000000407 0.000001949 0.000016601 0.000011320 0.000004962 -0.000007555 0.000002009 0.000002794 0.000003153 0.000025000 -0.000012262 -0.000003222 -0.000000917 0.000002496 0.000017314 -0.000004833 0.000004504 -0.000002946 0.000001135 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:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7145272404 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) -0.0215706316 0.000000 1.444799 0.000000 1.374151 2.289799 0.000000 1.384255 2.312631 2.322951 0.000000 1.516263 2.390311 2.346040 2.341484 0.000000 2.173889 2.831331 3.260726 2.536370 1.024090 0.000000 2.142297 2.623123 2.660738 3.244726 1.010859 1.680119 0.000000 2.718578 1.927403 2.628402 3.950043 3.340278 4.074272 3.001834 0.000000 4.385225 3.321976 5.398495 4.231144 5.175148 5.014236 5.545783 4.658521 0.000000 3.163678 3.450637 4.371539 2.112908 3.573486 3.106763 4.457704 5.368519 3.602291 0.000000 3.417690 3.463751 3.570195 4.686997 2.587057 3.156370 1.581171 2.938841 6.329951 5.906779 0.000000 3.348971 3.147487 3.313747 4.709643 2.959160 3.661906 2.070972 2.136929 6.058149 6.065625 0.987391 0.000000 3.460765 3.853834 4.684388 3.389136 2.540221 1.517252 3.057665 5.297832 5.065814 2.926851 4.319024 4.900483 0.000000 3.466544 3.734982 4.787600 3.086307 2.967246 2.039974 3.630752 5.416376 4.389911 2.081502 4.960781 5.400586 0.999626 0.000000 4.124882 3.966224 4.447072 5.333014 3.207957 3.539744 2.231064 3.467040 6.474349 6.291844 0.961957 1.568826 4.434595 5.117008 0.000000 4.159943 4.733015 5.293445 3.957102 3.141182 2.157458 3.672343 6.150539 5.921283 3.403839 4.923200 5.601669 0.961888 1.580212 5.035205 0.000000 3.776985 2.800062 4.926376 3.670887 4.374359 4.125391 4.754098 4.313236 0.961429 2.994379 5.607924 5.450116 4.122577 3.487234 5.732605 4.992489 0.000000 2.958268 1.851804 4.032244 3.094208 3.676798 3.621557 4.006956 3.370296 1.548131 3.015580 4.831942 4.601273 3.963905 3.484548 5.053473 4.882322 0.970909 0.000000 3.419683 2.832897 3.101693 4.736213 3.784752 4.579956 3.227430 0.970593 5.562828 6.232490 2.700411 1.741029 5.856312 6.103188 3.207455 6.666046 5.203857 4.280573 0.000000 3.567842 3.259298 2.871812 4.846734 4.073294 4.982371 3.604342 1.529770 6.132897 6.566443 3.185601 2.285362 6.367084 6.609532 3.847351 7.125304 5.818163 4.862181 0.963610 0.000000 3.722661 3.788124 5.031313 2.906463 3.884834 3.224639 4.665066 5.685957 3.453185 0.966940 6.028204 6.248635 2.634735 1.651459 6.270357 3.123173 2.758646 3.013581 6.532469 6.985600 0.000000 3.727506 3.418896 5.040440 3.117989 4.058344 3.506814 4.716146 5.271518 2.507684 1.529336 5.931175 6.033108 3.075277 2.170569 6.119107 3.746894 1.819823 2.243864 6.151126 6.671877 0.979023 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:-.321,-.1244,.9861;-.3608,-1.0767,-.0997;-1.43,-.3127,1.7755;.8881,-.228,1.6519;-.3934,1.2644,.3818;.4727,1.6281,-.026;-1.1801,1.4114,-.2356;-2.2225,-1.3924,-.486;2.0855,-2.9214,-1.3836;2.8386,-.1895,.8404;-2.4754,1.4613,-1.1411;-2.8658,.5563,-1.0818;1.7719,2.0832,-.664;2.4414,1.3617,-.4895;-2.4131,1.6831,-2.0751;2.1673,2.9144,-.3847;1.9534,-1.9692,-1.3991;1.0823,-1.8055,-1.0029;-3.1313,-1.119,-.6894;-3.6077,-1.226,.1413;3.2651,.0156,-.0028;3.0067,-.732,-.5796; 1.0715788 0.5841562 0.5408918 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= 2.22D-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 -783.548563202557 -783.548563203 1 7.811818260145e+02 -3.220658896602e+03 9.752355507764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT106.100S Fri Sep 30 02:47:31 2022 -24.66831 -24.65767 -24.64968 -19.18273 -19.15602 -19.15190 -19.15186 -19.14471 -19.13169 -6.88116 -1.21779 -1.17612 -1.17056 -1.08316 -1.05042 -1.04286 -1.03588 -1.03391 -1.01667 -0.61081 -0.60640 -0.57037 -0.56518 -0.56354 -0.56126 -0.54729 -0.53422 -0.52018 -0.50939 -0.45832 -0.44918 -0.43864 -0.43143 -0.42202 -0.41658 -0.41321 -0.40373 -0.39728 -0.38843 -0.38417 -0.37810 -0.35549 -0.35166 -0.34403 -0.33702 -0.32866 -0.01935 0.00431 0.01135 0.02906 0.04706 0.06571 0.07493 0.08711 0.09780 0.10237 0.12042 0.12751 0.13510 0.14047 0.14738 0.15480 0.15690 0.16088 0.16795 0.17263 0.17512 0.18344 0.18761 0.20158 0.20393 0.21506 0.22365 0.22828 0.23514 0.23793 0.24426 0.25021 0.26230 0.26827 0.27469 0.28237 0.28427 0.28875 0.29666 0.30457 0.31057 0.32459 0.33968 0.34515 0.34998 0.36272 0.36884 0.37154 0.38088 0.40009 0.42613 0.44675 0.46433 0.47232 0.47471 0.48629 0.49289 0.50474 0.50942 0.52798 0.54243 0.55670 0.55816 0.57080 0.57152 0.58325 0.61257 0.63147 0.64247 0.65125 0.67208 0.76462 0.92332 0.92888 0.93748 0.95041 0.95334 0.95951 0.96797 0.97566 0.99240 0.99608 1.00985 1.02339 1.02821 1.05688 1.06173 1.07493 1.08192 1.09510 1.11042 1.15894 1.21217 1.22083 1.23967 1.24785 1.27305 1.28539 1.29812 1.30511 1.31102 1.32937 1.33638 1.35449 1.37029 1.37886 1.38717 1.40191 1.41284 1.42033 1.42747 1.43466 1.44275 1.44759 1.45870 1.48029 1.50029 1.51342 1.54211 1.54870 1.57910 1.58496 1.59542 1.60761 1.64354 1.67823 1.70802 1.72587 1.73641 1.75824 1.78485 1.80229 1.85338 1.94073 1.95552 1.99237 1.99686 2.01395 2.02681 2.03903 2.07305 2.12057 2.15057 2.24226 2.25039 2.25881 2.28518 2.30364 2.32703 2.34542 2.38886 2.41725 2.46669 2.49523 2.52472 2.57509 2.64532 2.66719 2.67719 2.69200 2.70224 2.76721 2.78104 2.84716 3.07312 3.07427 3.09613 3.10098 3.11242 3.12109 3.14931 3.16379 3.17536 3.20889 3.22825 3.24883 3.27719 3.27952 3.30302 3.30802 3.33693 3.44335 3.62160 3.64932 3.69157 3.69632 3.71363 3.75859 3.78086 3.78842 3.79956 3.81186 3.82190 3.83849 3.86043 3.87061 3.87823 3.88750 3.89331 3.90264 3.91338 3.93989 3.97881 4.07118 4.23884 4.25582 4.37803 4.62956 4.65672 4.95215 4.96338 4.97036 4.98796 5.00197 5.05241 5.31997 5.34885 5.36544 5.37460 5.40754 5.50232 5.59450 5.61841 5.62874 5.63946 5.64889 5.77680 6.30017 6.34068 6.34488 6.37077 6.41828 6.46316 6.56023 6.60407 6.68159 14.53551 49.84321 49.86411 49.86912 49.88796 49.92224 49.93732 66.81747 66.82458 66.84781 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 0.862823 -0.440658 -0.327955 -0.342056 -0.817190 0.545956 0.514255 0.286977 0.281194 0.271181 -0.666065 0.398854 -0.712559 0.413607 0.276077 0.290276 -0.613734 0.297657 -0.548376 0.262251 -0.604379 0.371863 -0.00000 -0.4597 0.3043 -1.8858 1.9648 -62.8823 -47.0965 -65.7520 1.0052 3.3893 -1.8253 -4.3054 11.4804 -7.1750 1.0052 3.3893 -1.8253 -37.4340 -9.3802 -10.0158 34.8804 -4.3274 10.7883 -8.9908 7.9667 -7.7553 17.6815 -1606.2075 -462.7719 -453.3173 31.5780 -40.7839 9.6031 22.2618 51.5164 -27.1774 -295.8393 -322.1407 -171.3029 -32.4843 -17.8320 -32.6328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5485632 RMSD=2.536e-09 Dipole=-0.5786099,-0.0056586,-0.512555 Quadrupole=-5.6255473,3.1044873,2.52106,-3.922912,-1.3746043,4.8403216 PG=C01 [X(B1F3H12O6)] 0 0.9550558025 0.3213764069 0.2870660555 0 -0.3478788274 0.9375422113 0.3877961807 0 1.8835808439 1.2994353526 0.0233768517 0 1.2066064315 -0.4240431478 1.4260273277 0 0.9207312457 -0.6359574722 -0.8882579856 0 0.4598406083 -1.5362662349 -0.7276845717 0 0.619498775 -0.2192224719 -1.7585609138 0 -0.3285205369 2.4604645893 -0.7933959704 0 -2.7832094296 0.3855008556 2.5786724673 0 -0.0110613066 -1.9004483774 2.321512252 0 0.155481139 0.6084838704 -3.0233504094 0 -0.0105597842 1.5216886633 -2.6865591181 0 -0.2871751645 -2.8255083585 -0.4415438875 0 -0.5571411109 -2.7892197006 0.5202531243 0 -0.6222513079 0.3446983671 -3.5242606342 0 0.15615151 -3.6673377784 -0.5830119339 0 -2.4267912253 -0.1842493977 1.8911437346 0 -1.7886436971 0.3515147323 1.392757707 0 -0.1813089856 2.9051595792 -1.6434696221 0 0.6506071939 3.377632568 -1.5284528425 0 -0.806643753 -2.4065325432 2.1072674118 0 -1.5232064249 -1.7413114551 2.1573159961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.7145272404 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) -0.0215706316 0.000000 1.444799 0.000000 1.374151 2.289799 0.000000 1.384255 2.312631 2.322951 0.000000 1.516263 2.390311 2.346040 2.341484 0.000000 2.173889 2.831331 3.260726 2.536370 1.024090 0.000000 2.142297 2.623123 2.660738 3.244726 1.010859 1.680119 0.000000 2.718578 1.927403 2.628402 3.950043 3.340278 4.074272 3.001834 0.000000 4.385225 3.321976 5.398495 4.231144 5.175148 5.014236 5.545783 4.658521 0.000000 3.163678 3.450637 4.371539 2.112908 3.573486 3.106763 4.457704 5.368519 3.602291 0.000000 3.417690 3.463751 3.570195 4.686997 2.587057 3.156370 1.581171 2.938841 6.329951 5.906779 0.000000 3.348971 3.147487 3.313747 4.709643 2.959160 3.661906 2.070972 2.136929 6.058149 6.065625 0.987391 0.000000 3.460765 3.853834 4.684388 3.389136 2.540221 1.517252 3.057665 5.297832 5.065814 2.926851 4.319024 4.900483 0.000000 3.466544 3.734982 4.787600 3.086307 2.967246 2.039974 3.630752 5.416376 4.389911 2.081502 4.960781 5.400586 0.999626 0.000000 4.124882 3.966224 4.447072 5.333014 3.207957 3.539744 2.231064 3.467040 6.474349 6.291844 0.961957 1.568826 4.434595 5.117008 0.000000 4.159943 4.733015 5.293445 3.957102 3.141182 2.157458 3.672343 6.150539 5.921283 3.403839 4.923200 5.601669 0.961888 1.580212 5.035205 0.000000 3.776985 2.800062 4.926376 3.670887 4.374359 4.125391 4.754098 4.313236 0.961429 2.994379 5.607924 5.450116 4.122577 3.487234 5.732605 4.992489 0.000000 2.958268 1.851804 4.032244 3.094208 3.676798 3.621557 4.006956 3.370296 1.548131 3.015580 4.831942 4.601273 3.963905 3.484548 5.053473 4.882322 0.970909 0.000000 3.419683 2.832897 3.101693 4.736213 3.784752 4.579956 3.227430 0.970593 5.562828 6.232490 2.700411 1.741029 5.856312 6.103188 3.207455 6.666046 5.203857 4.280573 0.000000 3.567842 3.259298 2.871812 4.846734 4.073294 4.982371 3.604342 1.529770 6.132897 6.566443 3.185601 2.285362 6.367084 6.609532 3.847351 7.125304 5.818163 4.862181 0.963610 0.000000 3.722661 3.788124 5.031313 2.906463 3.884834 3.224639 4.665066 5.685957 3.453185 0.966940 6.028204 6.248635 2.634735 1.651459 6.270357 3.123173 2.758646 3.013581 6.532469 6.985600 0.000000 3.727506 3.418896 5.040440 3.117989 4.058344 3.506814 4.716146 5.271518 2.507684 1.529336 5.931175 6.033108 3.075277 2.170569 6.119107 3.746894 1.819823 2.243864 6.151126 6.671877 0.979023 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:-.321,-.1244,.9861;-.3608,-1.0767,-.0997;-1.43,-.3127,1.7755;.8881,-.228,1.6519;-.3934,1.2644,.3818;.4727,1.6281,-.026;-1.1801,1.4114,-.2356;-2.2225,-1.3924,-.486;2.0855,-2.9214,-1.3836;2.8386,-.1895,.8404;-2.4754,1.4613,-1.1411;-2.8658,.5563,-1.0818;1.7719,2.0832,-.664;2.4414,1.3617,-.4895;-2.4131,1.6831,-2.0751;2.1673,2.9144,-.3847;1.9534,-1.9692,-1.3991;1.0823,-1.8055,-1.0029;-3.1313,-1.119,-.6894;-3.6077,-1.226,.1413;3.2651,.0156,-.0028;3.0067,-.732,-.5796; 1.0715788 0.5841562 0.5408918 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= 2.22D-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 -783.548563202558 -783.548563203 1 7.811818260145e+02 -3.220658896602e+03 9.752355507764e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6761 161.52 0.0451 0.000 46 47 0.66286 46 48 0.22956 -783.266473206 2 Singlet-A 7.7427 160.13 0.0306 0.000 45 47 0.63521 45 48 0.16539 45 49 -0.22779 3 Singlet-A 7.9027 156.89 0.0617 0.000 44 47 0.65362 44 48 -0.23826 4 Singlet-A 8.1064 152.95 0.0700 0.000 42 47 -0.29334 42 48 0.17242 43 47 0.57785 43 49 0.11665 5 Singlet-A 8.2211 150.81 0.0293 0.000 42 47 0.55211 42 49 0.12294 43 47 0.27055 43 48 0.24022 46 49 0.11037 6 Singlet-A 8.3706 148.12 0.0172 0.000 46 47 -0.23381 46 48 0.64973 7 Singlet-A 8.5022 145.83 0.0093 0.000 45 47 0.23242 45 48 -0.26490 45 49 0.29528 46 49 0.50329 8 Singlet-A 8.5527 144.97 0.0085 0.000 45 47 -0.19581 45 48 0.28576 45 49 -0.36767 46 49 0.44633 9 Singlet-A 8.7201 142.18 0.0098 0.000 44 47 -0.16246 44 48 -0.37790 45 48 0.42786 45 49 0.30157 10 Singlet-A 8.7341 141.95 0.0013 0.000 44 47 0.19284 44 48 0.48098 44 50 -0.12017 45 48 0.33939 45 49 0.24925 11 Singlet-A 8.8330 140.36 0.0029 0.000 41 47 -0.38163 42 47 -0.23396 42 49 0.10680 43 48 0.42106 43 49 0.12855 45 48 0.10148 45 49 0.10877 12 Singlet-A 8.9077 139.19 0.0217 0.000 41 47 0.35342 42 48 0.30330 42 50 0.10850 43 47 -0.22178 43 48 0.19487 43 49 0.21546 44 49 0.28827 44 50 -0.13445 13 Singlet-A 8.9858 137.98 0.0006 0.000 41 47 -0.39159 42 47 0.11825 43 48 -0.11034 44 48 -0.13427 44 49 0.49930 44 50 -0.16376 14 Singlet-A 9.0741 136.64 0.0033 0.000 41 47 -0.19288 42 48 0.49286 43 48 -0.34636 44 49 -0.23905 15 Singlet-A 9.1214 135.93 0.0003 0.000 40 47 0.54045 46 50 0.39534 46 51 0.11314 16 Singlet-A 9.1455 135.57 0.0061 0.000 39 47 0.13594 40 47 -0.40190 46 50 0.52265 46 51 0.13094 17 Singlet-A 9.1605 135.35 0.0015 0.000 39 47 0.11686 40 47 0.10943 42 48 -0.21320 42 49 -0.19219 42 50 0.12457 43 48 -0.11655 43 49 0.55121 43 50 -0.13047 18 Singlet-A 9.2196 134.48 0.0198 0.000 39 47 0.54004 39 48 0.10435 42 49 0.29609 45 49 -0.10982 45 50 0.13222 19 Singlet-A 9.2420 134.15 0.0039 0.000 39 47 -0.29844 42 48 -0.17631 42 49 0.48353 43 48 -0.18365 43 49 0.22037 20 Singlet-A 9.3469 132.65 0.0029 0.000 39 47 -0.15765 45 49 -0.16470 45 50 0.62611 45 52 -0.12431 PT4927.200S Fri Sep 30 02:58:10 2022 -24.66831 -24.65767 -24.64968 -19.18273 -19.15602 -19.15190 -19.15186 -19.14471 -19.13169 -6.88116 -1.21779 -1.17612 -1.17056 -1.08316 -1.05042 -1.04286 -1.03588 -1.03391 -1.01667 -0.61081 -0.60640 -0.57037 -0.56518 -0.56354 -0.56126 -0.54729 -0.53422 -0.52018 -0.50939 -0.45832 -0.44918 -0.43864 -0.43143 -0.42202 -0.41658 -0.41321 -0.40373 -0.39728 -0.38843 -0.38417 -0.37810 -0.35549 -0.35166 -0.34403 -0.33702 -0.32866 -0.01935 0.00431 0.01135 0.02906 0.04706 0.06571 0.07493 0.08711 0.09780 0.10237 0.12042 0.12751 0.13510 0.14047 0.14738 0.15480 0.15690 0.16088 0.16795 0.17263 0.17512 0.18344 0.18761 0.20158 0.20393 0.21506 0.22365 0.22828 0.23514 0.23793 0.24426 0.25021 0.26230 0.26827 0.27469 0.28237 0.28427 0.28875 0.29666 0.30457 0.31057 0.32459 0.33968 0.34515 0.34998 0.36272 0.36884 0.37154 0.38088 0.40009 0.42613 0.44675 0.46433 0.47232 0.47471 0.48629 0.49289 0.50474 0.50942 0.52798 0.54243 0.55670 0.55816 0.57080 0.57152 0.58325 0.61257 0.63147 0.64247 0.65125 0.67208 0.76462 0.92332 0.92888 0.93748 0.95041 0.95334 0.95951 0.96797 0.97566 0.99240 0.99608 1.00985 1.02339 1.02821 1.05688 1.06173 1.07493 1.08192 1.09510 1.11042 1.15894 1.21217 1.22083 1.23967 1.24785 1.27305 1.28539 1.29812 1.30511 1.31102 1.32937 1.33638 1.35449 1.37029 1.37886 1.38717 1.40191 1.41284 1.42033 1.42747 1.43466 1.44275 1.44759 1.45870 1.48029 1.50029 1.51342 1.54211 1.54870 1.57910 1.58496 1.59542 1.60761 1.64354 1.67823 1.70802 1.72587 1.73641 1.75824 1.78485 1.80229 1.85338 1.94073 1.95552 1.99237 1.99686 2.01395 2.02681 2.03903 2.07305 2.12057 2.15057 2.24226 2.25039 2.25881 2.28518 2.30364 2.32703 2.34542 2.38886 2.41725 2.46669 2.49523 2.52472 2.57509 2.64532 2.66719 2.67719 2.69200 2.70224 2.76721 2.78104 2.84716 3.07312 3.07427 3.09613 3.10098 3.11242 3.12109 3.14931 3.16379 3.17536 3.20889 3.22825 3.24883 3.27719 3.27952 3.30302 3.30802 3.33693 3.44335 3.62160 3.64932 3.69157 3.69632 3.71363 3.75859 3.78086 3.78842 3.79956 3.81186 3.82190 3.83849 3.86043 3.87061 3.87823 3.88750 3.89331 3.90264 3.91338 3.93989 3.97881 4.07118 4.23884 4.25582 4.37803 4.62956 4.65672 4.95215 4.96338 4.97036 4.98796 5.00197 5.05241 5.31997 5.34885 5.36544 5.37460 5.40754 5.50232 5.59450 5.61841 5.62874 5.63946 5.64889 5.77680 6.30017 6.34068 6.34488 6.37077 6.41828 6.46316 6.56023 6.60407 6.68159 14.53551 49.84321 49.86411 49.86912 49.88796 49.92224 49.93732 66.81747 66.82458 66.84781 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 0.862823 -0.440658 -0.327955 -0.342056 -0.817190 0.545956 0.514255 0.286977 0.281194 0.271181 -0.666065 0.398854 -0.712559 0.413607 0.276077 0.290276 -0.613734 0.297657 -0.548376 0.262251 -0.604379 0.371863 0.00000 -0.4597 0.3043 -1.8858 1.9648 -62.8823 -47.0965 -65.7520 1.0052 3.3893 -1.8253 -4.3054 11.4804 -7.1750 1.0052 3.3893 -1.8253 -37.4340 -9.3802 -10.0158 34.8804 -4.3274 10.7883 -8.9908 7.9667 -7.7553 17.6815 -1606.2075 -462.7719 -453.3173 31.5780 -40.7839 9.6031 22.2618 51.5164 -27.1774 -295.8393 -322.1407 -171.3029 -32.4843 -17.8320 -32.6328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5485632 RMSD=2.536e-09 PG=C01 [X(B1F3H12O6)] 0 0.9550558025 0.3213764069 0.2870660555 0 -0.3478788274 0.9375422113 0.3877961807 0 1.8835808439 1.2994353526 0.0233768517 0 1.2066064315 -0.4240431478 1.4260273277 0 0.9207312457 -0.6359574722 -0.8882579856 0 0.4598406083 -1.5362662349 -0.7276845717 0 0.619498775 -0.2192224719 -1.7585609138 0 -0.3285205369 2.4604645893 -0.7933959704 0 -2.7832094296 0.3855008556 2.5786724673 0 -0.0110613066 -1.9004483774 2.321512252 0 0.155481139 0.6084838704 -3.0233504094 0 -0.0105597842 1.5216886633 -2.6865591181 0 -0.2871751645 -2.8255083585 -0.4415438875 0 -0.5571411109 -2.7892197006 0.5202531243 0 -0.6222513079 0.3446983671 -3.5242606342 0 0.15615151 -3.6673377784 -0.5830119339 0 -2.4267912253 -0.1842493977 1.8911437346 0 -1.7886436971 0.3515147323 1.392757707 0 -0.1813089856 2.9051595792 -1.6434696221 0 0.6506071939 3.377632568 -1.5284528425 0 -0.806643753 -2.4065325432 2.1072674118 0 -1.5232064249 -1.7413114551 2.1573159961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9551,.3214,.2871;-.3479,.9375,.3878;1.8836,1.2994,.0234;1.2066,-.424,1.426;.9207,-.636,-.8883;.4598,-1.5363,-.7277;.6195,-.2192,-1.7586;-.3285,2.4605,-.7934;-2.7832,.3855,2.5787;-.0111,-1.9004,2.3215;.1555,.6085,-3.0234;-.0106,1.5217,-2.6866;-.2872,-2.8255,-.4415;-.5571,-2.7892,.5203;-.6223,.3447,-3.5243;.1562,-3.6673,-.583;-2.4268,-.1842,1.8911;-1.7886,.3515,1.3928;-.1813,2.9052,-1.6435;.6506,3.3776,-1.5285;-.8066,-2.4065,2.1073;-1.5232,-1.7413,2.1573; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF55 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.7145272404 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) -0.0215706316 0.000000 1.444799 0.000000 1.374151 2.289799 0.000000 1.384255 2.312631 2.322951 0.000000 1.516263 2.390311 2.346040 2.341484 0.000000 2.173889 2.831331 3.260726 2.536370 1.024090 0.000000 2.142297 2.623123 2.660738 3.244726 1.010859 1.680119 0.000000 2.718578 1.927403 2.628402 3.950043 3.340278 4.074272 3.001834 0.000000 4.385225 3.321976 5.398495 4.231144 5.175148 5.014236 5.545783 4.658521 0.000000 3.163678 3.450637 4.371539 2.112908 3.573486 3.106763 4.457704 5.368519 3.602291 0.000000 3.417690 3.463751 3.570195 4.686997 2.587057 3.156370 1.581171 2.938841 6.329951 5.906779 0.000000 3.348971 3.147487 3.313747 4.709643 2.959160 3.661906 2.070972 2.136929 6.058149 6.065625 0.987391 0.000000 3.460765 3.853834 4.684388 3.389136 2.540221 1.517252 3.057665 5.297832 5.065814 2.926851 4.319024 4.900483 0.000000 3.466544 3.734982 4.787600 3.086307 2.967246 2.039974 3.630752 5.416376 4.389911 2.081502 4.960781 5.400586 0.999626 0.000000 4.124882 3.966224 4.447072 5.333014 3.207957 3.539744 2.231064 3.467040 6.474349 6.291844 0.961957 1.568826 4.434595 5.117008 0.000000 4.159943 4.733015 5.293445 3.957102 3.141182 2.157458 3.672343 6.150539 5.921283 3.403839 4.923200 5.601669 0.961888 1.580212 5.035205 0.000000 3.776985 2.800062 4.926376 3.670887 4.374359 4.125391 4.754098 4.313236 0.961429 2.994379 5.607924 5.450116 4.122577 3.487234 5.732605 4.992489 0.000000 2.958268 1.851804 4.032244 3.094208 3.676798 3.621557 4.006956 3.370296 1.548131 3.015580 4.831942 4.601273 3.963905 3.484548 5.053473 4.882322 0.970909 0.000000 3.419683 2.832897 3.101693 4.736213 3.784752 4.579956 3.227430 0.970593 5.562828 6.232490 2.700411 1.741029 5.856312 6.103188 3.207455 6.666046 5.203857 4.280573 0.000000 3.567842 3.259298 2.871812 4.846734 4.073294 4.982371 3.604342 1.529770 6.132897 6.566443 3.185601 2.285362 6.367084 6.609532 3.847351 7.125304 5.818163 4.862181 0.963610 0.000000 3.722661 3.788124 5.031313 2.906463 3.884834 3.224639 4.665066 5.685957 3.453185 0.966940 6.028204 6.248635 2.634735 1.651459 6.270357 3.123173 2.758646 3.013581 6.532469 6.985600 0.000000 3.727506 3.418896 5.040440 3.117989 4.058344 3.506814 4.716146 5.271518 2.507684 1.529336 5.931175 6.033108 3.075277 2.170569 6.119107 3.746894 1.819823 2.243864 6.151126 6.671877 0.979023 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:-.321,-.1244,.9861;-.3608,-1.0767,-.0997;-1.43,-.3127,1.7755;.8881,-.228,1.6519;-.3934,1.2644,.3818;.4727,1.6281,-.026;-1.1801,1.4114,-.2356;-2.2225,-1.3924,-.486;2.0855,-2.9214,-1.3836;2.8386,-.1895,.8404;-2.4754,1.4613,-1.1411;-2.8658,.5563,-1.0818;1.7719,2.0832,-.664;2.4414,1.3617,-.4895;-2.4131,1.6831,-2.0751;2.1673,2.9144,-.3847;1.9534,-1.9692,-1.3991;1.0823,-1.8055,-1.0029;-3.1313,-1.119,-.6894;-3.6077,-1.226,.1413;3.2651,.0156,-.0028;3.0067,-.732,-.5796; 1.0715788 0.5841562 0.5408918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 3.85D-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 -783.553376811632 -783.590886015829 -0.037509204197 -783.591080901985 -0.000194886156 -783.591352134651 -0.000271232666 -783.591369440965 -0.000017306314 -783.591370536383 -0.000001095417 -783.591370602296 -0.000000065914 -783.591370613245 -0.000000010949 -783.591370613292 -0.000000000047 -783.591370613378 -0.000000000085 -783.591370613 10 7.810553322267e+02 -3.220872341464e+03 9.755326820153e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2382.300S Fri Sep 30 03:03:32 2022 -24.66419 -24.65387 -24.64616 -19.17925 -19.15496 -19.15062 -19.15057 -19.14329 -19.13075 -6.86887 -1.21196 -1.17099 -1.16546 -1.07934 -1.04789 -1.04025 -1.03315 -1.03117 -1.01416 -0.60690 -0.60130 -0.56783 -0.56227 -0.56054 -0.55821 -0.54373 -0.53091 -0.51547 -0.50485 -0.45648 -0.44712 -0.43604 -0.42990 -0.42084 -0.41439 -0.41137 -0.40176 -0.39549 -0.38740 -0.38170 -0.37647 -0.35471 -0.35089 -0.34349 -0.33618 -0.32832 -0.01879 0.00425 0.01050 0.02882 0.04631 0.06471 0.07457 0.08580 0.09636 0.10100 0.11840 0.12520 0.13378 0.13945 0.14577 0.15277 0.15421 0.15918 0.16519 0.17043 0.17342 0.17982 0.18345 0.19622 0.19859 0.21072 0.22111 0.22421 0.23083 0.23284 0.23438 0.24718 0.25380 0.26128 0.26715 0.27346 0.27695 0.28344 0.28824 0.29668 0.30225 0.30919 0.32128 0.32860 0.33614 0.35192 0.35761 0.36439 0.37350 0.38652 0.40521 0.41584 0.41995 0.43024 0.44826 0.45447 0.46157 0.46744 0.47771 0.48173 0.50041 0.50861 0.51681 0.52299 0.53521 0.54321 0.54671 0.55806 0.57175 0.58558 0.59891 0.61010 0.62363 0.63260 0.64289 0.64953 0.66472 0.66742 0.68754 0.70453 0.71753 0.72649 0.74533 0.75812 0.76492 0.78510 0.79277 0.80463 0.81512 0.81731 0.83090 0.83816 0.85101 0.85470 0.87525 0.88075 0.89809 0.91367 0.92711 0.92940 0.94150 0.94794 0.95188 0.96581 0.97407 0.99386 0.99980 1.00556 1.01847 1.02409 1.02934 1.04888 1.05099 1.06312 1.07033 1.07678 1.09001 1.10121 1.11619 1.11693 1.13168 1.14001 1.14645 1.15436 1.16462 1.17700 1.19282 1.19726 1.20607 1.21851 1.23123 1.23646 1.24402 1.25243 1.25922 1.27750 1.28894 1.30312 1.30712 1.32652 1.32937 1.34631 1.36500 1.36755 1.37771 1.39034 1.39500 1.40955 1.41911 1.42736 1.43338 1.43947 1.45409 1.46510 1.48200 1.49210 1.50057 1.51311 1.51779 1.53019 1.54396 1.55385 1.58083 1.59625 1.61191 1.61961 1.62077 1.63791 1.65513 1.66466 1.69141 1.70084 1.71646 1.71947 1.74752 1.76806 1.77967 1.80734 1.81973 1.82778 1.86682 1.89477 1.92043 1.92903 1.97529 2.01499 2.03025 2.08428 2.09719 2.13686 2.16465 2.18170 2.20172 2.25569 2.26188 2.27915 2.31997 2.33603 2.38374 2.49105 2.57943 2.60432 2.62917 2.66639 2.69292 2.70918 2.72511 2.74038 2.76223 2.77479 2.78252 2.80418 2.82237 2.85244 2.86590 2.91292 2.97338 3.03277 3.07725 3.12218 3.13806 3.14982 3.17289 3.18624 3.22206 3.22786 3.26384 3.29992 3.30599 3.33116 3.34067 3.35064 3.35450 3.36732 3.38263 3.39141 3.40123 3.42371 3.43960 3.44277 3.45961 3.47790 3.49528 3.49987 3.50429 3.52617 3.56711 3.62391 3.63360 3.65087 3.71114 3.72560 3.76512 3.79899 3.80932 3.84794 3.95500 3.98714 4.00578 4.01863 4.03086 4.10164 4.11325 4.13677 4.16359 4.18347 4.18458 4.22639 4.23980 4.27282 4.27503 4.31124 4.32124 4.32808 4.41104 4.59541 4.60337 4.61404 4.61834 4.63136 4.66190 4.67626 4.69076 4.69398 4.70572 4.71611 4.73327 4.73787 4.76769 4.77873 4.79689 4.80257 4.82564 4.83420 4.85525 4.87912 4.93238 4.93948 4.96226 4.97837 4.99239 5.03973 5.04768 5.05987 5.07496 5.07880 5.09303 5.10587 5.12817 5.13190 5.13984 5.15074 5.16357 5.17381 5.20232 5.22895 5.25020 5.25604 5.27321 5.27760 5.28400 5.29265 5.33366 5.33972 5.35643 5.36144 5.39152 5.39387 5.42357 5.43554 5.45188 5.46240 5.47739 5.49196 5.51816 5.54607 5.56840 5.56940 5.58847 5.59630 5.59970 5.61434 5.64384 5.67770 5.71193 5.72084 5.74463 5.74958 5.76942 5.77546 5.78449 5.81846 5.86580 5.93609 6.07949 6.42089 6.45484 6.51423 6.52275 6.52578 6.60397 6.63794 6.64313 6.64573 6.65471 6.68180 6.70565 6.73077 6.75114 6.76188 6.84278 6.86582 6.89020 6.90857 6.91875 6.93532 6.95489 6.98036 6.98393 7.00448 7.00952 7.02888 7.04350 7.05579 7.07594 7.10714 7.11453 7.19821 7.23752 7.31981 7.36496 7.42665 7.44596 7.48486 7.63320 8.01242 8.04752 14.34271 14.35922 14.35986 14.37375 14.37948 14.38706 14.38803 14.40749 14.41543 14.41852 14.42475 14.42876 14.43913 14.44948 14.45681 14.46751 14.47415 14.59777 14.64839 14.65203 14.66034 14.66333 14.67814 14.78574 14.93468 15.01232 15.02786 15.06805 15.07121 15.08276 16.00973 19.32464 19.34072 19.36385 19.36690 19.37989 19.39103 19.40208 19.42629 19.44578 19.47780 19.51810 19.56530 19.59480 19.61360 19.63160 49.99288 49.99755 50.00081 50.01165 50.03897 50.09289 66.98529 67.05080 67.08515 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 1.054311 -0.451740 -0.349727 -0.322066 -1.073994 0.626661 0.563805 0.314642 0.241641 0.280557 -0.666047 0.433869 -0.742254 0.477931 0.229494 0.243730 -0.643540 0.379936 -0.575861 0.242258 -0.635060 0.371452 -0.00000 -0.4311 0.4388 -1.9919 2.0848 -61.6397 -47.1361 -65.0329 0.9324 3.1913 -1.6858 -3.7034 10.8002 -7.0967 0.9324 3.1913 -1.6858 -35.5968 -8.0042 -10.0881 33.4024 -4.0061 9.1501 -8.3563 7.6275 -7.9001 17.0948 -1580.4437 -465.5663 -449.7226 32.0064 -39.4877 7.9399 21.2211 49.4024 -26.2397 -294.7559 -318.7320 -170.2117 -29.3316 -17.4049 -31.7717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF55 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5913706 RMSD=2.187e-09 Dipole=-0.6003527,-0.0534656,-0.5562878 Quadrupole=-5.4682225,3.0386323,2.4295902,-3.6738801,-1.4487058,4.4174335 PG=C01 [X(B1F3H12O6)] 0 0.9550558025 0.3213764069 0.2870660555 0 -0.3478788274 0.9375422113 0.3877961807 0 1.8835808439 1.2994353526 0.0233768517 0 1.2066064315 -0.4240431478 1.4260273277 0 0.9207312457 -0.6359574722 -0.8882579856 0 0.4598406083 -1.5362662349 -0.7276845717 0 0.619498775 -0.2192224719 -1.7585609138 0 -0.3285205369 2.4604645893 -0.7933959704 0 -2.7832094296 0.3855008556 2.5786724673 0 -0.0110613066 -1.9004483774 2.321512252 0 0.155481139 0.6084838704 -3.0233504094 0 -0.0105597842 1.5216886633 -2.6865591181 0 -0.2871751645 -2.8255083585 -0.4415438875 0 -0.5571411109 -2.7892197006 0.5202531243 0 -0.6222513079 0.3446983671 -3.5242606342 0 0.15615151 -3.6673377784 -0.5830119339 0 -2.4267912253 -0.1842493977 1.8911437346 0 -1.7886436971 0.3515147323 1.392757707 0 -0.1813089856 2.9051595792 -1.6434696221 0 0.6506071939 3.377632568 -1.5284528425 0 -0.806643753 -2.4065325432 2.1072674118 0 -1.5232064249 -1.7413114551 2.1573159961