Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF4 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3563;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0337,-.9657,.1857; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067538/Gau-129112.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067538/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF4/op #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 4H2O-BF3/ CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 9 9 11 11 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.401 1.3741 1.3655 1.5551 0.9946 1.0219 1.6693 1.5247 0.9654 0.9593 0.988 0.9631 0.962 1.7016 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 110.8177 111.237 107.3691 114.4246 105.5459 106.9663 109.7683 116.4058 111.0268 162.7644 117.6755 104.268 106.7439 98.9985 105.2051 104.359 101.1378 104.1282 107.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 5 9 5 9 7 13 7 13 9 15 9 15 8 1 8 1 -1 -1 -2 -2 174.4773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0586 180.5166 177.5706 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 10 10 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 71.4347 -55.7322 -46.829 -173.9959 -169.0779 63.7552 11.435 141.5588 119.3759 2.555 -5.7752 -122.5962 47.1911 -60.4609 29.0409 -77.8563 -93.2104 159.8924 -108.3394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 232 A 224 A 352 232 456.2074352775 16 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= 224 RedAO= T EigKep= 2.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 26 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00099 0.00358 0.00740 0.00811 0.01144 0.01643 0.02204 0.02456 0.02916 0.04320 0.05218 0.05764 0.07197 0.07511 0.08222 0.08911 0.10358 0.11500 0.12074 0.12497 0.14041 0.15064 0.15811 0.17661 0.24155 0.25053 0.25435 0.27090 0.38593 0.42375 0.44496 0.48341 0.49304 0.50211 0.51812 0.54864 0.55026 0.55332 0.55430 0.56068 1.63152 -6.52621691e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.66747 2.62345 2.58930 2.94297 1.87437 1.91293 3.21925 2.96900 1.83747 1.81663 1.86981 1.83203 1.81902 3.24707 1.82025 1.93505 1.93814 1.86777 2.00860 1.83371 1.87100 1.92257 1.99957 1.96321 2.72237 2.17645 1.85036 1.87775 1.65752 2.14835 1.85403 1.75063 1.83208 1.99362 3.00122 2.86371 3.22242 3.10564 1.32607 -0.90800 -0.73196 -2.96603 -2.87665 1.17247 0.49745 2.75137 2.23858 0.06698 0.03931 -2.13230 -0.03204 -2.00507 0.37561 -1.52357 -1.93319 2.45082 -2.20940 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00018 -0.00002 0.00006 0.00011 -0.00023 -0.00003 -0.00000 -0.00005 -0.00001 -0.00001 0.00037 -0.00002 -0.00008 -0.00002 0.00006 0.00004 -0.00003 0.00003 -0.00027 0.00006 0.00006 0.00018 0.00004 -0.00002 -0.00003 -0.00014 -0.00004 -0.00003 0.00031 0.00010 -0.00031 -0.00010 -0.00004 0.00019 0.00012 -0.00059 -0.00049 -0.00051 -0.00041 -0.00056 -0.00046 -0.00009 -0.00019 0.00058 0.00058 0.00085 0.00086 0.00048 0.00063 -0.00059 -0.00078 -0.00065 -0.00084 0.00011 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00006 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00009 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00007 -0.00000 0.00002 0.00001 -0.00008 -0.00000 0.00019 -0.00017 0.00003 -0.00014 0.00030 0.00002 0.00007 -0.00001 -0.00021 0.00015 -0.00001 -0.00005 0.00005 -0.00019 -0.00011 -0.00020 -0.00012 -0.00024 -0.00015 0.00010 0.00006 0.00009 0.00004 0.00010 0.00005 -0.00003 -0.00006 0.00021 0.00025 0.00005 0.00009 -0.00027 0.00006 0.00000 0.00002 -0.00019 -0.00001 0.00006 0.00014 -0.00029 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00045 -0.00002 -0.00010 -0.00005 0.00004 0.00004 0.00004 0.00003 -0.00026 0.00007 -0.00002 0.00018 0.00023 -0.00019 0.00001 -0.00028 0.00026 -0.00000 0.00038 0.00008 -0.00052 0.00004 -0.00006 0.00014 0.00016 -0.00078 -0.00059 -0.00071 -0.00052 -0.00080 -0.00061 0.00001 -0.00013 0.00067 0.00062 0.00095 0.00090 0.00046 0.00057 -0.00038 -0.00054 -0.00060 -0.00075 -0.00016 2.66753 2.62345 2.58933 2.94278 1.87436 1.91299 3.21939 2.96871 1.83744 1.81663 1.86975 1.83203 1.81901 3.24752 1.82024 1.93495 1.93810 1.86780 2.00864 1.83375 1.87103 1.92232 1.99964 1.96319 2.72255 2.17669 1.85017 1.87776 1.65724 2.14861 1.85402 1.75102 1.83216 1.99310 3.00126 2.86365 3.22256 3.10580 1.32528 -0.90860 -0.73267 -2.96655 -2.87745 1.17186 0.49745 2.75124 2.23925 0.06760 0.04026 -2.13139 -0.03158 -2.00450 0.37523 -1.52411 -1.93378 2.45006 -2.20957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001775 0.000658 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.879617e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.4116 1.3883 1.3702 1.5574 0.9919 1.0123 1.7036 1.5711 0.9723 0.9613 0.9895 0.9695 0.9626 1.7183 0.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 110.8699 111.0474 107.0151 115.0842 105.0638 107.2003 110.1554 114.5669 112.4834 155.9802 124.7016 106.018 107.5873 94.9688 123.0912 106.2279 100.304 104.9705 114.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 5 9 5 7 13 7 9 15 9 8 1 8 -1 -1 -2 171.957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0782 184.6311 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 10 10 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 75.9779 -52.0248 -41.938 -169.9407 -164.8198 67.1775 28.5017 157.6418 128.2613 3.8375 2.2522 -122.1716 -1.8358 -114.8822 21.5207 -87.2943 -110.7634 140.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149367214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4935,-.7952,-.3665;.1396,-.8223,.9889;1.7963,-1.1964,-.5391;-.4126,-1.4761,-1.128;.4499,.6892,-.8281;1.212,1.1882,-.4289;-.4311,1.1855,-.68;-1.9363,-.6665,1.1931;-1.7905,1.8083,-.3822;-1.813,2.574,.1952;2.6372,1.5612,.3562;3.2174,.9242,-.0741;-2.2918,1.091,.0765;2.5298,1.2206,1.2495;-2.7817,-.3348,.8655;-3.0336,-.9657,.1857; 0.000000 1.401034 0.000000 1.374052 2.284569 0.000000 1.365530 2.283322 2.303124 0.000000 1.555136 2.383737 2.334921 2.349997 0.000000 2.110422 2.683669 2.457565 3.197911 0.994579 0.000000 2.208227 2.672441 3.264107 2.699113 1.021908 1.662179 0.000000 2.890161 2.091766 4.148969 2.892217 3.408390 3.997845 3.033830 0.000000 3.463441 3.539147 4.681693 3.639012 2.543731 3.066277 1.524687 2.937308 0.000000 4.121506 3.997157 5.270848 4.485020 3.117690 3.385346 2.145590 3.392903 0.959285 0.000000 3.266511 3.509872 3.018738 4.552951 2.635761 1.669318 3.260238 5.155582 4.495678 4.566800 0.000000 3.234398 3.695004 2.594707 4.477630 2.878015 2.053575 3.707681 5.540505 5.094721 5.300871 0.963127 0.000000 3.392940 3.225686 4.724807 3.401834 2.914855 3.541397 2.010815 2.112399 0.988013 1.562850 4.959249 5.513790 0.000000 3.289543 3.155065 3.094961 4.645688 2.987401 2.134095 3.534217 4.848766 4.655423 4.669321 0.961975 1.520707 4.963897 0.000000 3.529416 2.964275 4.865535 3.299908 3.789428 4.465931 3.197667 0.965424 2.670602 3.138246 5.763538 6.201387 1.701622 5.547840 0.000000 3.574220 3.276476 4.889518 2.975992 3.987641 4.800251 3.485701 1.519388 3.092356 3.744192 6.210674 6.535668 2.189097 6.071513 0.961021 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4633,-.8442,-.1571;.0049,-.7186,1.1608;1.7619,-1.2925,-.1818;-.4027,-1.5804,-.9139;.5034,.5833,-.7727;1.248,1.1036,-.3677;-.37,1.1134,-.7484;-2.0745,-.4924,1.1804;-1.7276,1.7967,-.6273;-1.77,2.6197,-.1363;2.6195,1.5238,.4862;3.2104,.831,.1725;-2.2857,1.1444,-.1381;2.4323,1.2828,1.3985;-2.8809,-.1773,.7531;-3.0997,-.8706,.1247; 1.8060046 1.0653338 0.8369442 -24.65024 -24.64298 -24.64107 -19.18313 -19.18206 -19.16265 -19.15998 -6.86579 -1.20842 -1.16292 -1.16210 -1.08754 -1.07041 -1.05839 -1.04335 -0.61219 -0.59217 -0.58740 -0.57638 -0.56723 -0.53385 -0.51054 -0.50162 -0.46107 -0.45062 -0.43471 -0.42530 -0.41408 -0.41175 -0.39270 -0.38770 -0.37846 -0.37139 -0.36803 -0.35943 -0.35051 -0.02896 -0.00511 0.02312 0.03808 0.05848 0.07313 0.08873 0.10154 0.11708 0.11792 0.13027 0.13360 0.14454 0.14697 0.14997 0.16252 0.17479 0.19178 0.19773 0.21549 0.22294 0.22653 0.23458 0.24042 0.25346 0.25782 0.26932 0.28489 0.28770 0.29442 0.29710 0.30615 0.32467 0.33571 0.34857 0.35006 0.35886 0.38283 0.39698 0.40721 0.41402 0.45869 0.47005 0.47596 0.48979 0.49322 0.50969 0.52656 0.54013 0.54690 0.56116 0.56879 0.61032 0.63383 0.64651 0.74263 0.89614 0.90212 0.91098 0.93081 0.94741 0.96147 0.96982 0.98676 0.99843 1.02798 1.04510 1.07222 1.07845 1.14121 1.19954 1.22457 1.24233 1.26607 1.26748 1.28128 1.29820 1.32407 1.33180 1.36606 1.37414 1.38558 1.39539 1.39837 1.40932 1.41520 1.44249 1.45642 1.46224 1.48077 1.50582 1.54889 1.56376 1.58770 1.61525 1.64159 1.65009 1.69081 1.71011 1.77381 1.83753 1.93536 1.95721 1.97834 1.98737 1.98977 2.01720 2.03862 2.10162 2.11883 2.22630 2.25386 2.28762 2.33478 2.36914 2.38552 2.51822 2.54282 2.60487 2.62650 2.64655 2.71328 2.78673 2.81616 3.05728 3.06988 3.08275 3.09706 3.13537 3.17478 3.22990 3.24606 3.27374 3.27986 3.30343 3.41065 3.60886 3.64387 3.69461 3.73162 3.77581 3.79691 3.80098 3.81278 3.82710 3.83847 3.84044 3.85318 3.88199 3.89028 3.90120 3.97204 3.99351 4.09126 4.27400 4.29099 4.39108 4.63769 4.65483 4.94881 4.97439 4.98074 5.05795 5.31508 5.34550 5.36870 5.44666 5.55644 5.58648 5.62854 5.73198 6.29706 6.31361 6.33865 6.36835 6.41778 6.43994 6.45211 6.59006 6.61686 14.55808 49.83959 49.85194 49.87884 49.93044 66.82788 66.83115 66.85000 1-A. 0.0770 3.4534 1.7931 3.8920 -41.0007 -47.3369 -49.8912 2.2996 3.1050 1.7112 5.0756 -1.2606 -3.8149 2.2996 3.1050 1.7112 24.5001 12.3132 8.4940 -23.5855 -8.2111 -1.4013 12.4032 1.6395 8.2649 -1.9632 -834.9637 -415.9625 -181.8806 24.5748 54.0538 -50.6580 3.0311 11.8002 13.1999 -233.9284 -182.5498 -111.1843 11.1801 -11.6374 13.3579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; 0.000000 1.411563 0.000000 1.388271 2.305653 0.000000 1.370201 2.293295 2.327581 0.000000 1.557352 2.388389 2.340180 2.358989 0.000000 2.115102 2.725071 2.431938 3.200406 0.991872 0.000000 2.181950 2.618849 3.247480 2.703077 1.012279 1.666268 0.000000 2.721405 1.880009 3.963335 2.741319 3.352396 3.980066 3.018103 0.000000 3.420790 3.437116 4.671006 3.587475 2.575462 3.152719 1.571126 2.928192 0.000000 4.200414 4.042787 5.390194 4.506857 3.253651 3.616720 2.261033 3.503102 0.961319 0.000000 3.217244 3.612090 2.800067 4.481601 2.640584 1.703554 3.342112 5.225016 4.736376 5.040067 0.000000 2.865865 3.356631 2.088869 4.113143 2.751599 2.031762 3.617464 5.128367 5.099779 5.538020 0.969468 0.000000 3.344950 3.104302 4.697007 3.355650 2.954609 3.624949 2.074945 2.120290 0.989460 1.574162 5.178749 5.410742 0.000000 3.766089 3.821975 3.397406 5.104650 3.303952 2.370496 3.860702 5.423844 5.095081 5.268108 0.962584 1.545320 5.482734 0.000000 3.431277 2.786545 4.758467 3.222199 3.799838 4.505937 3.244416 0.972347 2.683140 3.198580 5.895984 5.890986 1.718275 6.122595 0.000000 3.629520 3.229205 4.932627 3.048228 4.156778 4.979167 3.687331 1.535309 3.204826 3.847322 6.427405 6.328595 2.288795 6.751468 0.963237 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4161,-.7745,-.1837;-.1232,-.7024,1.1188;1.7216,-1.2459,-.1531;-.4256,-1.4496,-1.0281;.5255,.686,-.7131;1.2982,1.1448,-.2932;-.329,1.2241,-.6431;-2.0006,-.625,1.0585;-1.7701,1.836,-.5115;-1.9703,2.6811,-.0994;2.8343,1.2554,.4349;3.003,.3008,.4205;-2.3194,1.1466,-.062;2.965,1.5379,1.3458;-2.8509,-.2771,.7399;-3.1933,-.9581,.1509; 1.9438948 1.0298282 0.8340413 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 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= 224 RedAO= T EigKep= 2.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 3.03009350e-02 1.35867549e+00 7.05477380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.000672051 0.000709977 -0.002253600 -0.004652884 0.002325674 0.007468173 0.007683347 0.000117514 -0.000780435 -0.007260679 -0.002497797 -0.003744795 0.000081251 0.003069319 -0.001134930 -0.001436276 -0.000735262 -0.000511287 0.003137591 -0.002185912 -0.000259467 0.005216466 -0.002409685 0.001794843 -0.000034669 0.000078776 -0.001859030 -0.000981329 0.003061882 0.001210352 -0.001223159 0.001859047 -0.001070363 0.002696806 -0.002125403 -0.001426222 -0.001527179 -0.000505685 0.001433509 0.000367645 -0.000428552 0.003541952 -0.001035519 0.002786190 -0.000580086 -0.001703463 -0.003120085 -0.001828613 0.007683347 0.002753258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.587868672628 -630.587869154986 -0.000000482358 -630.587869153101 0.000000001884 -630.587869162914 -0.000000009813 -630.587869163036 -0.000000000123 -630.587869163044 -0.000000000008 -630.587869163 6 6.287099223037e+02 -2.411822822337e+03 6.954125500301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9286.500S Fri Apr 21 08:29:09 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.835863 -0.389340 -0.348324 -0.316767 -0.861613 0.484551 0.547332 0.291645 -0.670618 0.272726 -0.538762 0.289388 0.403453 0.278184 -0.540623 0.262904 -0.00000 -24.65528 -24.65355 -24.64598 -19.19083 -19.17228 -19.15727 -19.14986 -6.87594 -1.21213 -1.17019 -1.16570 -1.08945 -1.06028 -1.04964 -1.03394 -0.62097 -0.59737 -0.58007 -0.57172 -0.56000 -0.53537 -0.51397 -0.50573 -0.45698 -0.44312 -0.43390 -0.42690 -0.41509 -0.41134 -0.39573 -0.39306 -0.37967 -0.37780 -0.36319 -0.35471 -0.34355 -0.02301 -0.00096 0.02482 0.04327 0.05536 0.07331 0.08813 0.10788 0.12474 0.12685 0.12747 0.13369 0.15148 0.15465 0.16167 0.17035 0.17720 0.18678 0.20125 0.20697 0.21748 0.22073 0.23613 0.24183 0.24901 0.26127 0.26754 0.27912 0.28602 0.29992 0.30341 0.31199 0.32079 0.33212 0.34779 0.35160 0.36936 0.37821 0.38812 0.41021 0.42988 0.44898 0.46655 0.48205 0.49356 0.49814 0.50342 0.52498 0.54343 0.54989 0.55713 0.57161 0.60467 0.62350 0.65156 0.74127 0.88292 0.90545 0.92657 0.93996 0.95225 0.97072 0.97686 0.99379 1.00286 1.02493 1.05899 1.06546 1.08399 1.12466 1.21409 1.22657 1.24453 1.25119 1.27545 1.29250 1.30289 1.32480 1.34277 1.36253 1.37160 1.37764 1.38350 1.40401 1.41126 1.41460 1.43859 1.46424 1.47136 1.47784 1.50787 1.53590 1.56313 1.58402 1.59860 1.64523 1.68106 1.69384 1.72120 1.78500 1.85402 1.94092 1.95470 1.96910 1.98764 2.00046 2.02660 2.07194 2.08943 2.16293 2.20042 2.25649 2.25986 2.31783 2.37624 2.38744 2.46139 2.48167 2.56350 2.59487 2.65994 2.69534 2.74411 2.79140 3.06571 3.07465 3.09979 3.11969 3.13983 3.17287 3.22624 3.24960 3.26903 3.29094 3.30032 3.39778 3.63903 3.65387 3.69300 3.70937 3.77050 3.78482 3.79768 3.81182 3.82327 3.83916 3.84907 3.86558 3.87511 3.87816 3.90117 3.96229 3.98454 4.07376 4.24894 4.27296 4.36961 4.62846 4.65014 4.94076 4.96251 4.98230 5.04690 5.31582 5.33237 5.36333 5.41407 5.57905 5.60115 5.62876 5.70013 6.29200 6.30770 6.34772 6.36311 6.42145 6.43775 6.48633 6.58694 6.62628 14.53081 49.83494 49.84504 49.87715 49.92195 66.82208 66.82459 66.83968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.828058 -0.371016 -0.364444 -0.312802 -0.834794 0.498127 0.550654 0.292687 -0.682429 0.280621 -0.564386 0.290713 0.406825 0.279688 -0.561716 0.264215 -0.00000 -2.45077901e-02 1.39233418e+00 8.68502470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0623 3.5390 2.2075 4.1715 -41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192 3.7558 1.9087 -5.6646 2.3061 6.5111 3.0192 6.2856 21.3691 6.7741 -18.3968 -4.5583 10.2514 16.0431 3.2026 11.5179 4.1739 -897.1082 -351.9054 -177.4564 15.3659 96.7800 -31.6190 12.5203 17.7154 13.5465 -196.4636 -180.0122 -100.6948 34.0776 3.5253 17.2313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5878692 6.872E-9 1.447E-5 3.2679346,1.2518862,-4.5198208,1.6662772,4.3089192,2.7394538 C01 [X(B1F3H8O4)] -0.0281517 1.3294648 0.9618849 0.000031526 0.000028317 -0.000038859 -0.000005706 -0.000002817 0.000025234 -0.000010377 0.000000082 0.000007940 -0.000007296 -0.000000921 0.000002150 -0.000007340 -0.000029867 -0.000012125 0.000007011 -0.000025247 0.000007311 -0.000027103 0.000013170 0.000006538 -0.000006614 -0.000003374 0.000001659 0.000021666 0.000010411 -0.000008461 -0.000011937 -0.000000672 0.000001802 -0.000000851 0.000017551 0.000013461 -0.000009303 -0.000003149 -0.000002363 0.000001475 -0.000000841 -0.000010264 0.000009758 -0.000002459 -0.000000396 0.000016181 -0.000016345 0.000020375 -0.000001089 0.000016163 -0.000014002 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF4 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; Optimization 4H2O-BF3/ CONF4 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/4H2O/4H2O-BF3/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 6 7 8 9 9 11 11 13 15 2 3 4 5 6 7 11 9 15 10 13 12 14 15 16 1.4116 1.3883 1.3702 1.5574 0.9919 1.0123 1.7036 1.5711 0.9723 0.9613 0.9895 0.9695 0.9626 1.7183 0.9632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 5 7 7 10 6 6 12 8 8 13 1 1 1 1 1 1 5 5 5 6 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 11 10 13 13 12 14 14 13 16 16 110.8699 111.0474 107.0151 115.0842 105.0638 107.2003 110.1554 114.5669 112.4834 155.9802 124.7016 106.018 107.5873 94.9688 123.0912 106.2279 100.304 104.9705 114.2258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 5 9 5 9 7 13 7 13 9 15 9 15 8 1 8 1 -1 -1 -2 -2 171.957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0782 184.6311 177.9401 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 4 4 1 7 1 1 6 6 5 5 7 7 10 10 6 1 1 1 1 1 1 5 5 5 5 5 5 6 6 9 9 9 9 11 5 5 5 5 5 5 6 6 9 9 9 9 11 11 15 15 15 15 12 6 7 6 7 6 7 11 11 10 13 10 13 12 14 8 16 8 16 14 75.9779 -52.0248 -41.938 -169.9407 -164.8198 67.1775 28.5017 157.6418 128.2613 3.8375 2.2522 -122.1716 -1.8358 -114.8822 21.5207 -87.2943 -110.7634 140.4216 -126.5895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00080 0.00186 0.00342 0.00478 0.00766 0.00948 0.01493 0.01577 0.01675 0.01857 0.02123 0.02723 0.03027 0.03573 0.03698 0.04386 0.04885 0.05929 0.07210 0.08232 0.09110 0.10095 0.11109 0.11616 0.12401 0.16077 0.18833 0.22583 0.29080 0.32501 0.37607 0.38809 0.41659 0.44807 0.46261 0.49344 0.50985 0.53662 0.53949 0.54274 0.93642 Angle between quadratic step and forces= 62.07 degrees. 1 2 3 0.00144502 0.00000185 0.00000000 0.00000190 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.66747 2.62345 2.58930 2.94297 1.87437 1.91293 3.21925 2.96900 1.83747 1.81663 1.86981 1.83203 1.81902 3.24707 1.82025 1.93505 1.93814 1.86777 2.00860 1.83371 1.87100 1.92257 1.99957 1.96321 2.72237 2.17645 1.85036 1.87775 1.65752 2.14835 1.85403 1.75063 1.83208 1.99362 3.00122 2.86371 3.22242 3.10564 1.32607 -0.90800 -0.73196 -2.96603 -2.87665 1.17247 0.49745 2.75137 2.23858 0.06698 0.03931 -2.13230 -0.03204 -2.00507 0.37561 -1.52357 -1.93319 2.45082 -2.20940 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00006 0.00011 -0.00029 -0.00000 0.00015 0.00010 -0.00071 -0.00003 0.00000 0.00004 0.00001 -0.00000 0.00009 0.00003 -0.00009 -0.00009 0.00006 0.00004 0.00007 0.00002 -0.00037 0.00017 -0.00007 0.00013 0.00094 -0.00050 0.00006 -0.00033 0.00082 0.00000 0.00046 -0.00022 -0.00258 -0.00004 -0.00002 0.00033 0.00074 -0.00107 -0.00079 -0.00103 -0.00075 -0.00113 -0.00086 0.00076 0.00063 0.00061 0.00023 0.00094 0.00056 -0.00029 -0.00036 0.00138 0.00206 0.00026 0.00094 -0.00075 0.00012 -0.00006 0.00011 -0.00029 -0.00000 0.00015 0.00010 -0.00071 -0.00003 0.00000 0.00004 0.00001 -0.00000 0.00009 0.00003 -0.00009 -0.00009 0.00006 0.00004 0.00007 0.00002 -0.00037 0.00017 -0.00007 0.00013 0.00094 -0.00050 0.00006 -0.00033 0.00082 0.00000 0.00045 -0.00022 -0.00258 -0.00004 -0.00002 0.00033 0.00074 -0.00107 -0.00079 -0.00103 -0.00075 -0.00113 -0.00086 0.00076 0.00063 0.00061 0.00023 0.00094 0.00056 -0.00029 -0.00036 0.00138 0.00206 0.00026 0.00094 -0.00075 2.66759 2.62340 2.58941 2.94268 1.87436 1.91308 3.21935 2.96829 1.83744 1.81663 1.86985 1.83204 1.81901 3.24716 1.82028 1.93496 1.93805 1.86782 2.00864 1.83378 1.87102 1.92221 1.99974 1.96313 2.72250 2.17740 1.84987 1.87781 1.65719 2.14916 1.85403 1.75109 1.83186 1.99103 3.00118 2.86369 3.22275 3.10638 1.32500 -0.90879 -0.73299 -2.96678 -2.87778 1.17161 0.49821 2.75200 2.23919 0.06721 0.04025 -2.13174 -0.03233 -2.00543 0.37698 -1.52151 -1.93293 2.45176 -2.21016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.006046 0.001445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.963913e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 457.1273726086 16 16 16 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) -0.0148917682 0.000000 1.411563 0.000000 1.388271 2.305653 0.000000 1.370201 2.293295 2.327581 0.000000 1.557352 2.388389 2.340180 2.358989 0.000000 2.115102 2.725071 2.431938 3.200406 0.991872 0.000000 2.181950 2.618849 3.247480 2.703077 1.012279 1.666268 0.000000 2.721405 1.880009 3.963335 2.741319 3.352396 3.980066 3.018103 0.000000 3.420790 3.437116 4.671006 3.587475 2.575462 3.152719 1.571126 2.928192 0.000000 4.200414 4.042787 5.390194 4.506857 3.253651 3.616720 2.261033 3.503102 0.961319 0.000000 3.217244 3.612090 2.800067 4.481601 2.640584 1.703554 3.342112 5.225016 4.736376 5.040067 0.000000 2.865865 3.356631 2.088869 4.113143 2.751599 2.031762 3.617464 5.128367 5.099779 5.538020 0.969468 0.000000 3.344950 3.104302 4.697007 3.355650 2.954609 3.624949 2.074945 2.120290 0.989460 1.574162 5.178749 5.410742 0.000000 3.766089 3.821975 3.397406 5.104650 3.303952 2.370496 3.860702 5.423844 5.095081 5.268108 0.962584 1.545320 5.482734 0.000000 3.431277 2.786545 4.758467 3.222199 3.799838 4.505937 3.244416 0.972347 2.683140 3.198580 5.895984 5.890986 1.718275 6.122595 0.000000 3.629520 3.229205 4.932627 3.048228 4.156778 4.979167 3.687331 1.535309 3.204826 3.847322 6.427405 6.328595 2.288795 6.751468 0.963237 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4161,-.7745,-.1837;-.1232,-.7024,1.1188;1.7216,-1.2459,-.1531;-.4256,-1.4496,-1.0281;.5255,.686,-.7131;1.2982,1.1448,-.2932;-.329,1.2241,-.6431;-2.0006,-.625,1.0585;-1.7701,1.836,-.5115;-1.9703,2.6811,-.0994;2.8343,1.2554,.4349;3.003,.3008,.4205;-2.3194,1.1466,-.062;2.965,1.5379,1.3458;-2.8509,-.2771,.7399;-3.1933,-.9581,.1509; 1.9438948 1.0298282 0.8340413 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= 224 RedAO= T EigKep= 2.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587869163062 -630.587869163 1 6.287099229653e+02 -2.411822844641e+03 6.954125716726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.30D+01 1.10D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 2.22D+00 2.26D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.31D-02 2.02D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 8.69D-05 9.38D-04. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 1.59D-07 4.48D-05. 33 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.71D-10 1.53D-06. 4 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.17D-13 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 277 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.538 0.736 47.974 1.431 0.562 42.015 59.749 0.354 56.997 2.159 2.100 52.785 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3515.800S Fri Apr 21 08:43:53 2023 -24.65528 -24.65355 -24.64598 -19.19083 -19.17228 -19.15727 -19.14986 -6.87594 -1.21213 -1.17019 -1.16570 -1.08945 -1.06028 -1.04964 -1.03394 -0.62097 -0.59737 -0.58007 -0.57172 -0.56000 -0.53537 -0.51397 -0.50573 -0.45698 -0.44312 -0.43390 -0.42690 -0.41509 -0.41134 -0.39573 -0.39306 -0.37967 -0.37780 -0.36319 -0.35471 -0.34355 -0.02301 -0.00096 0.02482 0.04327 0.05536 0.07331 0.08813 0.10788 0.12474 0.12685 0.12747 0.13369 0.15148 0.15465 0.16167 0.17035 0.17720 0.18678 0.20125 0.20697 0.21748 0.22073 0.23613 0.24183 0.24901 0.26127 0.26754 0.27912 0.28602 0.29992 0.30341 0.31199 0.32079 0.33212 0.34779 0.35160 0.36936 0.37821 0.38812 0.41021 0.42988 0.44898 0.46655 0.48205 0.49356 0.49814 0.50342 0.52498 0.54343 0.54989 0.55713 0.57161 0.60467 0.62350 0.65156 0.74127 0.88292 0.90545 0.92657 0.93996 0.95225 0.97072 0.97686 0.99379 1.00286 1.02493 1.05899 1.06546 1.08399 1.12466 1.21409 1.22657 1.24453 1.25119 1.27545 1.29250 1.30289 1.32480 1.34276 1.36253 1.37160 1.37764 1.38350 1.40401 1.41126 1.41460 1.43859 1.46424 1.47136 1.47784 1.50787 1.53590 1.56313 1.58402 1.59860 1.64523 1.68106 1.69384 1.72120 1.78500 1.85402 1.94092 1.95470 1.96910 1.98764 2.00046 2.02660 2.07194 2.08943 2.16293 2.20042 2.25649 2.25986 2.31783 2.37624 2.38744 2.46139 2.48167 2.56350 2.59487 2.65994 2.69534 2.74411 2.79140 3.06571 3.07465 3.09979 3.11969 3.13983 3.17287 3.22624 3.24960 3.26903 3.29094 3.30032 3.39778 3.63903 3.65387 3.69300 3.70937 3.77050 3.78482 3.79768 3.81182 3.82327 3.83916 3.84907 3.86558 3.87511 3.87816 3.90117 3.96229 3.98454 4.07376 4.24894 4.27296 4.36961 4.62846 4.65014 4.94076 4.96251 4.98230 5.04690 5.31582 5.33237 5.36333 5.41407 5.57905 5.60115 5.62876 5.70013 6.29200 6.30770 6.34772 6.36310 6.42145 6.43775 6.48633 6.58694 6.62628 14.53081 49.83494 49.84504 49.87715 49.92195 66.82208 66.82459 66.83968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.828058 -0.371016 -0.364444 -0.312802 -0.834794 0.498127 0.550654 0.292687 -0.682429 0.280621 -0.564386 0.290713 0.406825 0.279688 -0.561717 0.264215 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.828058 -0.371016 -0.364444 -0.312802 0.213987 0.005018 0.006014 -0.004815 -0.00000 -2.45076321e-02 1.39233427e+00 8.68502356e-01 5.45377953e+01 7.36054282e-01 4.79742263e+01 1.43075904e+00 5.61917670e-01 4.20153711e+01 -4.7812 -2.9623 -0.0013 -0.0008 -0.0008 1.0838 24.8340 44.7494 70.5349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8334 44.7467 70.5345 90.2041 133.0198 165.8414 201.7838 219.1818 220.8348 241.0533 277.5513 287.1616 326.8862 351.9375 383.1118 394.2520 479.6554 486.1911 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0.087771 0.202101 15 0.118684e+01 0.074394 0.171298 16 0.117535e+01 0.070167 0.161566 17 0.110963e+01 0.045179 0.104027 18 0.110587e+01 0.043703 0.100629 19 0.110142e+01 0.041955 0.096605 20 0.107758e+01 0.032450 0.074719 21 0.107093e+01 0.029761 0.068527 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.671669e+06 5.827155 13.417521 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0623 3.5390 2.2075 4.1715 -41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192 3.7558 1.9088 -5.6646 2.3061 6.5111 3.0192 6.2856 21.3691 6.7741 -18.3968 -4.5583 10.2514 16.0431 3.2026 11.5179 4.1739 -897.1082 -351.9054 -177.4564 15.3660 96.7800 -31.6190 12.5203 17.7154 13.5465 -196.4636 -180.0122 -100.6948 34.0776 3.5253 17.2313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -630.5878692 2.407E-9 1.448E-5 0.1135025 0.1269073 -630.4609619 -630.4600177 -630.5144971 3.2679327,1.2518885,-4.5198212,1.6662792,4.308921,2.7394531 C01 [X(B1F3H8O4)] -0.0281516 1.3294649 0.9618848 1.969439 0.076991 0.0001954 0.0084493 1.921647 0.0654152 -0.1109115 -0.0022377 1.7476437 -0.7408116 -0.0217758 0.1836632 -0.0245166 -0.5022103 0.0369542 0.2446473 0.0845378 -0.9364708 -1.0814844 0.1237215 0.0241868 0.143599 -0.5989994 -0.0459325 0.0298563 -0.0272734 -0.4435736 -0.7061569 -0.2063537 -0.1958676 -0.1722245 -0.6384828 -0.194862 -0.1760043 -0.1960812 -0.655776 -1.2174838 0.0987433 -0.0458012 0.0780544 -1.0534565 0.0614017 -0.0367156 0.1038997 -0.5410648 0.9166696 0.2097466 0.2130744 0.2009746 0.3081642 0.0378497 0.2611837 0.0452785 0.3799615 1.1258948 -0.4074552 -0.1204486 -0.4111022 0.4292527 0.0295523 -0.1704579 0.0339504 0.3152012 0.6039537 0.0038851 -0.0505197 0.0252355 0.2512475 -0.0347006 -0.0088976 -0.0514116 0.3174502 -0.9637832 0.0220236 0.0183457 0.0531015 -0.8679405 0.1497631 0.0294897 0.1812812 -0.534565 0.2792691 0.0180513 0.0532205 -0.0207001 0.2951026 -0.0279261 0.0566702 -0.0710509 0.2712852 -0.9222117 -0.1444907 -0.0499768 -0.1408874 -0.5830627 -0.0786198 -0.0863675 -0.082797 -0.4618603 0.4285115 0.0778543 -0.0087124 0.1110445 0.3671096 0.055868 -0.0005025 0.0657655 0.2801204 0.3719568 0.1908097 -0.0500036 0.2108392 0.7955493 -0.2352613 -0.0471072 -0.2353254 0.3368158 0.3357416 0.0227143 -0.0285386 0.0487117 0.3267545 0.0412033 -0.0211047 0.0044675 0.2251067 -0.7580274 -0.1141534 0.0589037 -0.1234296 -0.6853463 0.1970483 0.0676448 0.191418 -0.5852075 0.3585231 0.0496881 -0.0017213 0.0128506 0.2346712 -0.0577537 -0.0314233 -0.0444216 0.2849331 54.589712|1.0520547|47.9602774|0.5680147|0.9518243|41.9774033 0.000031538 0.000028312 -0.000038846 -0.000005719 -0.000002816 0.000025267 -0.000010346 0.000000065 0.000007938 -0.000007327 -0.000000942 0.000002127 -0.000007375 -0.000029846 -0.000012176 0.000007053 -0.000025235 0.000007337 -0.000027117 0.000013173 0.000006540 -0.000006591 -0.000003373 0.000001663 0.000021658 0.000010393 -0.000008433 -0.000011935 -0.000000695 0.000001793 -0.000000857 0.000017567 0.000013497 -0.000009300 -0.000003153 -0.000002357 0.000001493 -0.000000795 -0.000010286 0.000009756 -0.000002466 -0.000000436 0.000016170 -0.000016331 0.000020401 -0.000001101 0.000016141 -0.000014028 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF4 #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 4H2O-BF3/ CONF4 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 232 A 224 A 224 352 232 36 36 457.1273726086 16 16 16 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) -0.0148917682 0.000000 1.411563 0.000000 1.388271 2.305653 0.000000 1.370201 2.293295 2.327581 0.000000 1.557352 2.388389 2.340180 2.358989 0.000000 2.115102 2.725071 2.431938 3.200406 0.991872 0.000000 2.181950 2.618849 3.247480 2.703077 1.012279 1.666268 0.000000 2.721405 1.880009 3.963335 2.741319 3.352396 3.980066 3.018103 0.000000 3.420790 3.437116 4.671006 3.587475 2.575462 3.152719 1.571126 2.928192 0.000000 4.200414 4.042787 5.390194 4.506857 3.253651 3.616720 2.261033 3.503102 0.961319 0.000000 3.217244 3.612090 2.800067 4.481601 2.640584 1.703554 3.342112 5.225016 4.736376 5.040067 0.000000 2.865865 3.356631 2.088869 4.113143 2.751599 2.031762 3.617464 5.128367 5.099779 5.538020 0.969468 0.000000 3.344950 3.104302 4.697007 3.355650 2.954609 3.624949 2.074945 2.120290 0.989460 1.574162 5.178749 5.410742 0.000000 3.766089 3.821975 3.397406 5.104650 3.303952 2.370496 3.860702 5.423844 5.095081 5.268108 0.962584 1.545320 5.482734 0.000000 3.431277 2.786545 4.758467 3.222199 3.799838 4.505937 3.244416 0.972347 2.683140 3.198580 5.895984 5.890986 1.718275 6.122595 0.000000 3.629520 3.229205 4.932627 3.048228 4.156778 4.979167 3.687331 1.535309 3.204826 3.847322 6.427405 6.328595 2.288795 6.751468 0.963237 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4161,-.7745,-.1837;-.1232,-.7024,1.1188;1.7216,-1.2459,-.1531;-.4256,-1.4496,-1.0281;.5255,.686,-.7131;1.2982,1.1448,-.2932;-.329,1.2241,-.6431;-2.0006,-.625,1.0585;-1.7701,1.836,-.5115;-1.9703,2.6811,-.0994;2.8343,1.2554,.4349;3.003,.3008,.4205;-2.3194,1.1466,-.062;2.965,1.5379,1.3458;-2.8509,-.2771,.7399;-3.1933,-.9581,.1509; 1.9438948 1.0298282 0.8340413 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= 224 RedAO= T EigKep= 2.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587869163042 -630.587869163 1 6.287099226184e+02 -2.411822845837e+03 6.954125732150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. PT63.600S Fri Apr 21 08:44:10 2023 -24.65528 -24.65355 -24.64598 -19.19083 -19.17228 -19.15727 -19.14986 -6.87594 -1.21213 -1.17019 -1.16570 -1.08945 -1.06028 -1.04964 -1.03394 -0.62097 -0.59737 -0.58007 -0.57172 -0.56000 -0.53537 -0.51397 -0.50573 -0.45698 -0.44312 -0.43390 -0.42690 -0.41509 -0.41134 -0.39573 -0.39306 -0.37967 -0.37780 -0.36319 -0.35471 -0.34355 -0.02301 -0.00096 0.02482 0.04327 0.05536 0.07331 0.08813 0.10788 0.12474 0.12685 0.12747 0.13369 0.15148 0.15465 0.16167 0.17035 0.17720 0.18678 0.20125 0.20697 0.21748 0.22073 0.23613 0.24183 0.24901 0.26127 0.26754 0.27912 0.28602 0.29992 0.30341 0.31199 0.32079 0.33212 0.34779 0.35160 0.36936 0.37821 0.38812 0.41021 0.42988 0.44898 0.46655 0.48205 0.49356 0.49814 0.50342 0.52498 0.54343 0.54989 0.55713 0.57161 0.60467 0.62350 0.65156 0.74127 0.88292 0.90545 0.92657 0.93996 0.95225 0.97072 0.97686 0.99379 1.00286 1.02493 1.05899 1.06546 1.08399 1.12466 1.21409 1.22657 1.24453 1.25119 1.27545 1.29250 1.30289 1.32480 1.34277 1.36253 1.37160 1.37764 1.38350 1.40401 1.41126 1.41460 1.43859 1.46424 1.47136 1.47784 1.50787 1.53590 1.56313 1.58402 1.59860 1.64523 1.68106 1.69384 1.72120 1.78500 1.85402 1.94092 1.95470 1.96910 1.98764 2.00046 2.02660 2.07194 2.08943 2.16293 2.20042 2.25649 2.25986 2.31783 2.37624 2.38744 2.46139 2.48167 2.56350 2.59487 2.65994 2.69534 2.74411 2.79140 3.06571 3.07465 3.09979 3.11969 3.13983 3.17287 3.22624 3.24960 3.26903 3.29094 3.30032 3.39778 3.63903 3.65387 3.69300 3.70937 3.77050 3.78482 3.79768 3.81182 3.82327 3.83916 3.84907 3.86558 3.87511 3.87816 3.90117 3.96229 3.98454 4.07376 4.24894 4.27296 4.36961 4.62846 4.65014 4.94076 4.96251 4.98230 5.04690 5.31582 5.33237 5.36333 5.41407 5.57905 5.60115 5.62876 5.70013 6.29200 6.30770 6.34772 6.36311 6.42145 6.43775 6.48633 6.58694 6.62628 14.53081 49.83494 49.84504 49.87715 49.92195 66.82208 66.82459 66.83968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.828058 -0.371016 -0.364444 -0.312802 -0.834794 0.498127 0.550654 0.292686 -0.682429 0.280621 -0.564387 0.290713 0.406825 0.279688 -0.561716 0.264215 -0.00000 -0.0623 3.5390 2.2075 4.1715 -41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192 3.7558 1.9087 -5.6646 2.3061 6.5111 3.0192 6.2856 21.3691 6.7741 -18.3968 -4.5583 10.2514 16.0431 3.2026 11.5179 4.1739 -897.1082 -351.9054 -177.4564 15.3659 96.7800 -31.6190 12.5203 17.7154 13.5465 -196.4636 -180.0122 -100.6948 34.0776 3.5253 17.2313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5878692 RMSD=2.964e-09 Dipole=-0.0281519,1.3294647,0.9618853 Quadrupole=3.2679348,1.2518858,-4.5198206,1.6662772,4.3089185,2.7394546 PG=C01 [X(B1F3H8O4)] 0 0.4604204733 -0.7103392221 -0.354592311 0 0.013160495 -0.7516817289 0.9836001677 0 1.7855685217 -1.1140124545 -0.4458480941 0 -0.4067741356 -1.3718524139 -1.1839438903 0 0.462130723 0.7853382089 -0.7885165207 0 1.2402793907 1.2553891578 -0.3918470309 0 -0.4097360395 1.2724589096 -0.6233796216 0 -1.8653261405 -0.7684634907 1.0573453831 0 -1.8650593677 1.798433473 -0.3516782804 0 -2.075032132 2.6032407343 0.1303289711 0 2.8177190019 1.3981549807 0.2353687304 0 3.0300352019 0.4566681417 0.1437612052 0 -2.347381659 1.0534568595 0.085821429 0 2.9999317226 1.6270127663 1.1524238335 0 -2.7517984292 -0.4453751664 0.8223130574 0 -3.1028917197 -1.1033227159 0.2126712582 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF4 #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 4H2O-BF3/ CONF4 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 232 A 224 A 224 352 232 36 36 457.1273726086 16 16 16 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) -0.0148917682 0.000000 1.411563 0.000000 1.388271 2.305653 0.000000 1.370201 2.293295 2.327581 0.000000 1.557352 2.388389 2.340180 2.358989 0.000000 2.115102 2.725071 2.431938 3.200406 0.991872 0.000000 2.181950 2.618849 3.247480 2.703077 1.012279 1.666268 0.000000 2.721405 1.880009 3.963335 2.741319 3.352396 3.980066 3.018103 0.000000 3.420790 3.437116 4.671006 3.587475 2.575462 3.152719 1.571126 2.928192 0.000000 4.200414 4.042787 5.390194 4.506857 3.253651 3.616720 2.261033 3.503102 0.961319 0.000000 3.217244 3.612090 2.800067 4.481601 2.640584 1.703554 3.342112 5.225016 4.736376 5.040067 0.000000 2.865865 3.356631 2.088869 4.113143 2.751599 2.031762 3.617464 5.128367 5.099779 5.538020 0.969468 0.000000 3.344950 3.104302 4.697007 3.355650 2.954609 3.624949 2.074945 2.120290 0.989460 1.574162 5.178749 5.410742 0.000000 3.766089 3.821975 3.397406 5.104650 3.303952 2.370496 3.860702 5.423844 5.095081 5.268108 0.962584 1.545320 5.482734 0.000000 3.431277 2.786545 4.758467 3.222199 3.799838 4.505937 3.244416 0.972347 2.683140 3.198580 5.895984 5.890986 1.718275 6.122595 0.000000 3.629520 3.229205 4.932627 3.048228 4.156778 4.979167 3.687331 1.535309 3.204826 3.847322 6.427405 6.328595 2.288795 6.751468 0.963237 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4161,-.7745,-.1837;-.1232,-.7024,1.1188;1.7216,-1.2459,-.1531;-.4256,-1.4496,-1.0281;.5255,.686,-.7131;1.2982,1.1448,-.2932;-.329,1.2241,-.6431;-2.0006,-.625,1.0585;-1.7701,1.836,-.5115;-1.9703,2.6811,-.0994;2.8343,1.2554,.4349;3.003,.3008,.4205;-2.3194,1.1466,-.062;2.965,1.5379,1.3458;-2.8509,-.2771,.7399;-3.1933,-.9581,.1509; 1.9438948 1.0298282 0.8340413 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= 224 RedAO= T EigKep= 2.60D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.587869163042 -630.587869163 1 6.287099226184e+02 -2.411822845837e+03 6.954125732150e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 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. 1 Singlet-A 7.9031 156.88 0.0572 0.000 36 37 0.61813 36 38 -0.31404 -630.297434460 2 Singlet-A 8.0928 153.20 0.0560 0.000 35 37 0.62757 35 38 -0.25163 35 39 0.11603 3 Singlet-A 8.1245 152.61 0.0557 0.000 34 37 0.64605 34 38 0.23443 4 Singlet-A 8.4926 145.99 0.0152 0.000 36 37 0.33679 36 38 0.58190 36 39 0.16318 5 Singlet-A 8.7502 141.69 0.0104 0.000 32 37 0.44869 34 38 0.11758 35 37 0.22314 35 38 0.43166 36 39 -0.12525 6 Singlet-A 8.8529 140.05 0.0017 0.000 32 37 -0.13559 33 37 0.67495 7 Singlet-A 8.8691 139.79 0.0074 0.000 32 37 0.46791 33 37 0.15142 34 37 -0.11855 34 38 0.10682 35 37 -0.17293 35 38 -0.42192 8 Singlet-A 9.1069 136.14 0.0026 0.000 31 37 0.12724 35 38 0.20540 36 38 -0.17802 36 39 0.61641 36 41 0.10220 9 Singlet-A 9.1460 135.56 0.0011 0.000 32 37 -0.21137 34 37 -0.20728 34 38 0.62065 10 Singlet-A 9.2638 133.84 0.0026 0.000 30 37 0.17552 31 37 0.64872 36 39 -0.14800 11 Singlet-A 9.3472 132.64 0.0075 0.000 30 37 0.48006 31 37 -0.12251 32 38 0.10156 35 39 0.44099 12 Singlet-A 9.3523 132.57 0.0067 0.000 30 37 -0.44257 31 37 0.15546 35 38 0.10779 35 39 0.47257 35 41 0.10363 13 Singlet-A 9.4888 130.66 0.0062 0.000 29 37 0.15669 33 38 0.66325 14 Singlet-A 9.5251 130.17 0.0005 0.000 32 38 0.67870 15 Singlet-A 9.6746 128.15 0.0289 0.000 29 37 0.54635 30 38 -0.21678 31 38 -0.30243 33 38 -0.16156 16 Singlet-A 9.8786 125.51 0.0647 0.000 28 37 0.53644 29 37 0.14392 30 38 -0.16505 31 38 0.30011 34 39 -0.21003 17 Singlet-A 9.8958 125.29 0.0129 0.000 28 37 0.19510 32 39 -0.10870 34 39 0.34834 36 40 0.49133 36 41 0.18464 18 Singlet-A 9.9070 125.15 0.0091 0.000 28 37 0.21038 30 38 0.14336 32 39 -0.10362 34 39 0.43818 36 40 -0.43624 19 Singlet-A 9.9414 124.72 0.0149 0.000 28 37 -0.27801 30 38 -0.34430 31 38 0.43372 34 39 0.26811 20 Singlet-A 10.0164 123.78 0.0051 0.000 28 37 -0.14577 29 37 0.34922 30 38 0.48112 31 38 0.27515 PT3408.400S Fri Apr 21 08:58:25 2023 -24.65528 -24.65355 -24.64598 -19.19083 -19.17228 -19.15727 -19.14986 -6.87594 -1.21213 -1.17019 -1.16570 -1.08945 -1.06028 -1.04964 -1.03394 -0.62097 -0.59737 -0.58007 -0.57172 -0.56000 -0.53537 -0.51397 -0.50573 -0.45698 -0.44312 -0.43390 -0.42690 -0.41509 -0.41134 -0.39573 -0.39306 -0.37967 -0.37780 -0.36319 -0.35471 -0.34355 -0.02301 -0.00096 0.02482 0.04327 0.05536 0.07331 0.08813 0.10788 0.12474 0.12685 0.12747 0.13369 0.15148 0.15465 0.16167 0.17035 0.17720 0.18678 0.20125 0.20697 0.21748 0.22073 0.23613 0.24183 0.24901 0.26127 0.26754 0.27912 0.28602 0.29992 0.30341 0.31199 0.32079 0.33212 0.34779 0.35160 0.36936 0.37821 0.38812 0.41021 0.42988 0.44898 0.46655 0.48205 0.49356 0.49814 0.50342 0.52498 0.54343 0.54989 0.55713 0.57161 0.60467 0.62350 0.65156 0.74127 0.88292 0.90545 0.92657 0.93996 0.95225 0.97072 0.97686 0.99379 1.00286 1.02493 1.05899 1.06546 1.08399 1.12466 1.21409 1.22657 1.24453 1.25119 1.27545 1.29250 1.30289 1.32480 1.34277 1.36253 1.37160 1.37764 1.38350 1.40401 1.41126 1.41460 1.43859 1.46424 1.47136 1.47784 1.50787 1.53590 1.56313 1.58402 1.59860 1.64523 1.68106 1.69384 1.72120 1.78500 1.85402 1.94092 1.95470 1.96910 1.98764 2.00046 2.02660 2.07194 2.08943 2.16293 2.20042 2.25649 2.25986 2.31783 2.37624 2.38744 2.46139 2.48167 2.56350 2.59487 2.65994 2.69534 2.74411 2.79140 3.06571 3.07465 3.09979 3.11969 3.13983 3.17287 3.22624 3.24960 3.26903 3.29094 3.30032 3.39778 3.63903 3.65387 3.69300 3.70937 3.77050 3.78482 3.79768 3.81182 3.82327 3.83916 3.84907 3.86558 3.87511 3.87816 3.90117 3.96229 3.98454 4.07376 4.24894 4.27296 4.36961 4.62846 4.65014 4.94076 4.96251 4.98230 5.04690 5.31582 5.33237 5.36333 5.41407 5.57905 5.60115 5.62876 5.70013 6.29200 6.30770 6.34772 6.36311 6.42145 6.43775 6.48633 6.58694 6.62628 14.53081 49.83494 49.84504 49.87715 49.92195 66.82208 66.82459 66.83968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.828058 -0.371016 -0.364444 -0.312802 -0.834794 0.498127 0.550654 0.292686 -0.682429 0.280621 -0.564387 0.290713 0.406825 0.279688 -0.561716 0.264215 -0.00000 -0.0623 3.5390 2.2075 4.1715 -41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192 3.7558 1.9087 -5.6646 2.3061 6.5111 3.0192 6.2856 21.3691 6.7741 -18.3968 -4.5583 10.2514 16.0431 3.2026 11.5179 4.1739 -897.1082 -351.9054 -177.4564 15.3659 96.7800 -31.6190 12.5203 17.7154 13.5465 -196.4636 -180.0122 -100.6948 34.0776 3.5253 17.2313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF4gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5878692 RMSD=2.964e-09 PG=C01 [X(B1F3H8O4)] 0 0.4604204733 -0.7103392221 -0.354592311 0 0.013160495 -0.7516817289 0.9836001677 0 1.7855685217 -1.1140124545 -0.4458480941 0 -0.4067741356 -1.3718524139 -1.1839438903 0 0.462130723 0.7853382089 -0.7885165207 0 1.2402793907 1.2553891578 -0.3918470309 0 -0.4097360395 1.2724589096 -0.6233796216 0 -1.8653261405 -0.7684634907 1.0573453831 0 -1.8650593677 1.798433473 -0.3516782804 0 -2.075032132 2.6032407343 0.1303289711 0 2.8177190019 1.3981549807 0.2353687304 0 3.0300352019 0.4566681417 0.1437612052 0 -2.347381659 1.0534568595 0.085821429 0 2.9999317226 1.6270127663 1.1524238335 0 -2.7517984292 -0.4453751664 0.8223130574 0 -3.1028917197 -1.1033227159 0.2126712582 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] 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 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4604,-.7103,-.3546;.0132,-.7517,.9836;1.7856,-1.114,-.4458;-.4068,-1.3719,-1.1839;.4621,.7853,-.7885;1.2403,1.2554,-.3918;-.4097,1.2725,-.6234;-1.8653,-.7685,1.0573;-1.8651,1.7984,-.3517;-2.075,2.6032,.1303;2.8177,1.3982,.2354;3.03,.4567,.1438;-2.3474,1.0535,.0858;2.9999,1.627,1.1524;-2.7518,-.4454,.8223;-3.1029,-1.1033,.2127; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF4 #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 4H2O-BF3/ CONF4 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 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 432 A 384 A 384 552 432 36 36 457.1273726086 16 16 16 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) -0.0148917682 0.000000 1.411563 0.000000 1.388271 2.305653 0.000000 1.370201 2.293295 2.327581 0.000000 1.557352 2.388389 2.340180 2.358989 0.000000 2.115102 2.725071 2.431938 3.200406 0.991872 0.000000 2.181950 2.618849 3.247480 2.703077 1.012279 1.666268 0.000000 2.721405 1.880009 3.963335 2.741319 3.352396 3.980066 3.018103 0.000000 3.420790 3.437116 4.671006 3.587475 2.575462 3.152719 1.571126 2.928192 0.000000 4.200414 4.042787 5.390194 4.506857 3.253651 3.616720 2.261033 3.503102 0.961319 0.000000 3.217244 3.612090 2.800067 4.481601 2.640584 1.703554 3.342112 5.225016 4.736376 5.040067 0.000000 2.865865 3.356631 2.088869 4.113143 2.751599 2.031762 3.617464 5.128367 5.099779 5.538020 0.969468 0.000000 3.344950 3.104302 4.697007 3.355650 2.954609 3.624949 2.074945 2.120290 0.989460 1.574162 5.178749 5.410742 0.000000 3.766089 3.821975 3.397406 5.104650 3.303952 2.370496 3.860702 5.423844 5.095081 5.268108 0.962584 1.545320 5.482734 0.000000 3.431277 2.786545 4.758467 3.222199 3.799838 4.505937 3.244416 0.972347 2.683140 3.198580 5.895984 5.890986 1.718275 6.122595 0.000000 3.629520 3.229205 4.932627 3.048228 4.156778 4.979167 3.687331 1.535309 3.204826 3.847322 6.427405 6.328595 2.288795 6.751468 0.963237 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:.4161,-.7745,-.1837;-.1232,-.7024,1.1188;1.7216,-1.2459,-.1531;-.4256,-1.4496,-1.0281;.5255,.686,-.7131;1.2982,1.1448,-.2932;-.329,1.2241,-.6431;-2.0006,-.625,1.0585;-1.7701,1.836,-.5115;-1.9703,2.6811,-.0994;2.8343,1.2554,.4349;3.003,.3008,.4205;-2.3194,1.1466,-.062;2.965,1.5379,1.3458;-2.8509,-.2771,.7399;-3.1933,-.9581,.1509; 1.9438948 1.0298282 0.8340413 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= 384 RedAO= T EigKep= 5.69D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.591069985266 -630.624472838341 -0.033402853074 -630.624650495558 -0.000177657218 -630.624916707991 -0.000266212432 -630.624931963255 -0.000015255265 -630.624932897466 -0.000000934211 -630.624932968256 -0.000000070790 -630.624932978201 -0.000000009945 -630.624932978228 -0.000000000027 -630.624932978266 -0.000000000037 -630.624932978 10 6.286003559652e+02 -2.411993018211e+03 6.956552484270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 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. PT1564.200S Fri Apr 21 09:04:56 2023 -24.65176 -24.65092 -24.64304 -19.18754 -19.17084 -19.15594 -19.14833 -6.86419 -1.20689 -1.16574 -1.16110 -1.08569 -1.05729 -1.04686 -1.03109 -0.61725 -0.59282 -0.57699 -0.56888 -0.55687 -0.53116 -0.50979 -0.50182 -0.45547 -0.44193 -0.43234 -0.42465 -0.41307 -0.40993 -0.39410 -0.39133 -0.37811 -0.37610 -0.36229 -0.35390 -0.34277 -0.02259 -0.00103 0.02401 0.04225 0.05447 0.07270 0.08687 0.10480 0.12271 0.12354 0.12565 0.13258 0.14979 0.15046 0.16004 0.16812 0.17582 0.18135 0.19682 0.20162 0.21416 0.21570 0.23185 0.23306 0.23827 0.25076 0.26309 0.27480 0.27951 0.28825 0.29256 0.29767 0.30627 0.31624 0.33191 0.34481 0.35729 0.37285 0.37700 0.40274 0.41348 0.41948 0.42385 0.43007 0.45065 0.45661 0.47312 0.48257 0.48440 0.49977 0.51119 0.52647 0.53647 0.53953 0.55404 0.59125 0.61406 0.61941 0.63064 0.63466 0.65037 0.67489 0.68565 0.69486 0.71365 0.74931 0.76865 0.78422 0.79503 0.81100 0.82242 0.83593 0.85597 0.88556 0.89930 0.91751 0.92813 0.93428 0.94147 0.96863 0.98611 0.99148 1.00605 1.02341 1.03144 1.05093 1.05270 1.06727 1.08999 1.10403 1.11553 1.12433 1.13260 1.13825 1.16528 1.17832 1.18682 1.21401 1.22068 1.23740 1.25397 1.26666 1.27544 1.28310 1.29308 1.30474 1.31134 1.33166 1.34135 1.35085 1.35594 1.38437 1.40230 1.41458 1.41909 1.42558 1.43748 1.45576 1.46577 1.48626 1.49715 1.50577 1.52735 1.53654 1.57684 1.58042 1.58640 1.60222 1.62215 1.63311 1.64209 1.65798 1.68088 1.68823 1.71933 1.73994 1.78507 1.82130 1.83364 1.85632 1.88448 1.93888 2.00011 2.01960 2.05827 2.10592 2.17505 2.18089 2.20970 2.24284 2.25193 2.31602 2.35889 2.49752 2.52973 2.55624 2.60643 2.67017 2.68084 2.72826 2.73361 2.76331 2.78435 2.79847 2.81628 2.85755 2.95014 2.99881 3.05793 3.09265 3.12981 3.16667 3.22283 3.25368 3.29282 3.30094 3.31170 3.34189 3.35017 3.36180 3.37851 3.41799 3.43368 3.45985 3.48558 3.50981 3.52314 3.53459 3.60940 3.65183 3.65643 3.70155 3.72422 3.76098 3.93122 3.99830 4.00628 4.01829 4.08784 4.12469 4.15557 4.16152 4.18178 4.23572 4.27007 4.31586 4.44773 4.54830 4.60201 4.60608 4.62973 4.64634 4.66644 4.67663 4.68987 4.69990 4.71698 4.72750 4.74755 4.76657 4.77894 4.80311 4.82098 4.83067 4.89372 4.90961 4.93190 4.94903 4.95641 4.97616 5.00131 5.02348 5.05006 5.06369 5.08347 5.11686 5.13740 5.15312 5.16440 5.18145 5.21153 5.22794 5.24783 5.26999 5.29154 5.33178 5.37052 5.37941 5.38769 5.40715 5.44125 5.44393 5.51450 5.53017 5.54620 5.58322 5.59623 5.60605 5.66370 5.69940 5.72613 5.74987 5.76203 5.77651 5.79990 5.88120 6.07145 6.38341 6.42478 6.46836 6.51867 6.53560 6.56807 6.64380 6.64929 6.65050 6.66066 6.67271 6.71108 6.72714 6.75605 6.76651 6.81509 6.87949 6.90688 6.92035 6.92917 6.93858 6.97896 6.98405 6.99578 7.02731 7.06081 7.08054 7.13964 7.18100 7.24882 7.31342 7.34760 7.44009 7.46507 7.49999 7.61110 7.98644 8.01832 14.32497 14.34845 14.35908 14.36186 14.37758 14.41432 14.42121 14.42728 14.44289 14.45817 14.47002 14.56476 14.63932 14.64753 14.65878 14.79147 14.94263 15.02669 15.03769 15.06710 16.02269 19.33537 19.33880 19.35980 19.36445 19.38143 19.39064 19.39775 19.41651 19.44442 19.45809 19.48116 19.52967 19.59282 19.60152 19.61642 49.96549 49.98887 49.99856 50.06373 66.99099 67.06347 67.08268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.116153 -0.404514 -0.424515 -0.330048 -0.987402 0.482486 0.574578 0.314988 -0.671372 0.228424 -0.549103 0.313152 0.445926 0.229254 -0.575243 0.237236 -0.00000 -0.0690 3.5589 2.0580 4.1117 -40.5842 -42.5708 -49.9504 2.2856 6.1303 2.8154 3.7843 1.7977 -5.5820 2.2856 6.1303 2.8154 5.1557 21.1497 6.5081 -17.1333 -3.5569 9.7709 15.2157 3.3031 10.9125 3.9906 -890.8045 -350.8218 -176.2211 16.4845 90.3881 -30.5372 12.0578 17.0476 12.9257 -194.8318 -178.9432 -99.9059 33.1174 3.9052 16.3603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.624933 RMSD=2.866e-09 Dipole=-0.0353671,1.3409925,0.9040419 Quadrupole=3.2510857,1.1902454,-4.4413311,1.6619445,4.0380926,2.5651861 PG=C01 [X(B1F3H8O4)] 0 0.4604204733 -0.7103392221 -0.354592311 0 0.013160495 -0.7516817289 0.9836001677 0 1.7855685217 -1.1140124545 -0.4458480941 0 -0.4067741356 -1.3718524139 -1.1839438903 0 0.462130723 0.7853382089 -0.7885165207 0 1.2402793907 1.2553891578 -0.3918470309 0 -0.4097360395 1.2724589096 -0.6233796216 0 -1.8653261405 -0.7684634907 1.0573453831 0 -1.8650593677 1.798433473 -0.3516782804 0 -2.075032132 2.6032407343 0.1303289711 0 2.8177190019 1.3981549807 0.2353687304 0 3.0300352019 0.4566681417 0.1437612052 0 -2.347381659 1.0534568595 0.085821429 0 2.9999317226 1.6270127663 1.1524238335 0 -2.7517984292 -0.4453751664 0.8223130574 0 -3.1028917197 -1.1033227159 0.2126712582