Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 5H2O-BF3/ CONF48 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6453;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070931/Gau-5762.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070931/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF48/o #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 5H2O-BF3/ CONF48 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 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 (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 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 17 9 16 11 12 14 15 17 18 19 0.9933 1.6784 1.0027 0.9598 1.4491 1.6129 0.9667 0.9589 1.7608 1.9077 1.0421 1.533 0.9614 0.9815 0.9615 0.9629 1.4086 1.3717 1.3725 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 8 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 162.6695 106.2491 107.6249 114.9403 105.2924 101.2503 113.1639 112.4112 110.7535 115.933 104.4586 106.1904 104.4424 106.5715 99.6926 104.6088 107.7149 107.1987 106.771 110.9585 110.2465 113.6468 122.478 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 A24 A25 A26 A27 A28 A29 A30 A31 2 4 2 4 2 4 2 4 3 5 9 12 3 5 9 12 10 17 8 10 10 17 8 10 16 2 4 1 16 2 4 1 -1 -1 -1 -1 -2 -2 -2 -2 171.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.3823 176.587 168.6647 177.4507 188.048 176.789 177.5466 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 13 13 8 8 3 3 6 6 6 6 9 9 5 5 7 7 7 12 1 1 1 9 9 9 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 13 16 16 16 8 8 13 13 8 8 8 8 10 10 10 10 10 10 10 10 17 17 16 16 16 16 16 16 14 17 17 17 9 16 14 15 1 16 1 16 11 12 11 12 3 11 3 11 16 16 17 18 19 17 18 19 15 5 5 5 143.7357 12.272 -64.8958 43.6331 -155.5021 -26.5264 -38.1411 90.8346 -158.6434 -49.9475 -37.2979 71.398 -42.6652 64.6225 -153.1101 -45.8224 84.0306 -31.2489 70.1754 -170.3562 -48.2287 -59.4397 60.0287 -177.8438 105.0159 101.7241 -15.3246 -142.1287 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 267 A 258 A 404 267 561.5882242800 19 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= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 26 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00114 0.00251 0.00444 0.00598 0.00859 0.01083 0.01153 0.01480 0.01547 0.01996 0.02501 0.02664 0.02778 0.04453 0.04496 0.04868 0.05515 0.05956 0.06372 0.07169 0.07468 0.07744 0.08931 0.09737 0.10705 0.11090 0.11453 0.11918 0.12468 0.13267 0.14624 0.15214 0.17716 0.20541 0.23339 0.25404 0.28299 0.39012 0.41557 0.45913 0.49067 0.49497 0.50258 0.50646 0.53400 0.54762 0.55192 0.55215 0.55642 0.56770 -2.47136627e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87228 3.21724 1.88987 1.81853 2.83930 3.14163 1.83666 1.81679 3.44010 3.46522 1.94499 2.90389 1.82700 1.84979 1.81855 1.83116 2.66845 2.61255 2.62374 2.72171 1.85951 1.82957 2.07254 1.85850 1.78228 2.19943 1.99097 1.94958 2.02780 1.82948 1.81797 1.81177 2.18690 1.67013 1.85972 1.88022 1.87309 1.84864 1.93357 1.93247 1.98969 2.19869 2.91581 2.84869 3.07858 2.78377 3.11288 3.23160 3.00538 3.16909 2.82823 0.48485 -2.08092 -0.07514 -2.92070 -0.57897 -0.86708 1.47465 -2.55200 -0.68543 -0.39332 1.47325 -1.08377 0.76002 3.13763 -1.30176 1.99947 -0.31224 1.40686 -2.79350 -0.66173 -0.91847 1.16436 -2.98706 1.91476 1.72928 -0.31462 -2.53991 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00015 0.00015 0.00000 0.00001 0.00024 0.00004 -0.00003 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00013 -0.00005 -0.00018 -0.00006 -0.00002 0.00022 0.00003 -0.00008 -0.00000 0.00005 0.00007 -0.00011 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00005 0.00005 -0.00020 -0.00020 0.00014 0.00001 0.00017 0.00023 0.00024 -0.00018 -0.00024 -0.00048 -0.00050 -0.00073 -0.00074 0.00046 0.00045 0.00024 0.00023 -0.00018 -0.00015 -0.00043 -0.00040 0.00050 0.00034 0.00011 0.00010 0.00011 0.00018 0.00017 0.00018 -0.00007 -0.00034 -0.00031 -0.00039 0.00003 -0.00021 0.00001 0.00001 -0.00000 -0.00009 0.00001 0.00001 -0.00008 -0.00003 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00008 0.00000 -0.00001 -0.00003 -0.00001 0.00007 0.00002 -0.00002 -0.00002 0.00010 -0.00001 -0.00022 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00011 -0.00000 -0.00013 0.00002 -0.00000 -0.00003 0.00003 0.00024 0.00017 0.00003 -0.00008 -0.00000 0.00010 0.00008 0.00018 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00006 0.00005 0.00008 0.00011 0.00009 0.00008 0.00010 -0.00002 -0.00003 -0.00001 -0.00014 -0.00010 -0.00010 -0.00013 0.00003 -0.00023 0.00001 0.00001 0.00014 0.00006 0.00001 0.00002 0.00016 0.00002 -0.00002 0.00014 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00008 -0.00005 -0.00010 -0.00006 -0.00004 0.00019 0.00002 -0.00001 0.00002 0.00004 0.00006 -0.00001 -0.00001 -0.00025 -0.00003 -0.00003 -0.00000 -0.00003 -0.00007 -0.00000 0.00002 0.00007 -0.00001 -0.00003 0.00006 0.00005 -0.00033 -0.00019 0.00014 -0.00002 0.00020 0.00047 0.00041 -0.00014 -0.00032 -0.00049 -0.00039 -0.00066 -0.00057 0.00044 0.00044 0.00026 0.00026 -0.00019 -0.00018 -0.00037 -0.00035 0.00058 0.00045 0.00020 0.00018 0.00021 0.00016 0.00014 0.00017 -0.00021 -0.00044 -0.00041 -0.00052 1.87230 3.21701 1.88988 1.81854 2.83945 3.14169 1.83667 1.81681 3.44026 3.46524 1.94496 2.90403 1.82701 1.84979 1.81856 1.83118 2.66845 2.61254 2.62374 2.72180 1.85947 1.82947 2.07248 1.85847 1.78247 2.19945 1.99095 1.94959 2.02784 1.82954 1.81796 1.81176 2.18665 1.67009 1.85969 1.88022 1.87306 1.84857 1.93357 1.93250 1.98976 2.19869 2.91579 2.84875 3.07863 2.78344 3.11269 3.23174 3.00536 3.16929 2.82870 0.48525 -2.08106 -0.07546 -2.92118 -0.57937 -0.86774 1.47408 -2.55156 -0.68499 -0.39307 1.47350 -1.08396 0.75984 3.13727 -1.30212 2.00005 -0.31179 1.40706 -2.79332 -0.66152 -0.91831 1.16450 -2.98689 1.91455 1.72884 -0.31503 -2.54043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000886 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.235664e-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 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 17 9 16 11 12 14 15 17 18 19 0.9908 1.7025 1.0001 0.9623 1.5025 1.6625 0.9719 0.9614 1.8204 1.8337 1.0292 1.5367 0.9668 0.9789 0.9623 0.969 1.4121 1.3825 1.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 155.9426 106.5424 104.8265 118.7481 106.4845 102.1172 126.018 114.0739 111.7024 116.1846 104.8217 104.1621 103.8067 125.2999 95.6913 106.5539 107.7288 107.32 105.9195 110.7852 110.7226 114.0008 125.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 2 4 2 4 2 4 2 3 5 9 12 3 5 9 10 17 8 10 10 17 8 16 2 4 1 16 2 4 -1 -1 -1 -1 -2 -2 -2 167.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.2177 176.3898 159.4982 178.3548 185.1569 172.1954 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 13 13 8 8 3 3 6 6 6 6 9 9 5 5 7 7 7 12 1 1 1 9 9 9 1 8 18 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 13 16 16 8 8 13 13 8 8 8 8 10 10 10 10 10 10 10 10 17 17 16 16 16 16 16 16 14 17 17 9 16 14 15 1 16 1 16 11 12 11 12 3 11 3 11 16 16 17 18 19 17 18 19 15 5 5 162.0457 27.7798 -119.2278 -4.3051 -167.3437 -33.1726 -49.6801 84.491 -146.2187 -39.2721 -22.5358 84.4108 -62.0953 43.5459 179.7732 -74.5856 114.5611 -17.8903 80.6071 -160.0555 -37.9143 -52.6244 66.7129 -171.1459 109.7075 99.0806 -18.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0180268431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6454;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; 0.000000 3.044007 0.000000 3.664854 1.002721 0.000000 5.074988 4.038596 3.422439 0.000000 4.271633 3.771330 3.337482 0.966698 0.000000 3.376813 0.959821 1.570131 4.005882 3.778099 0.000000 5.698668 4.862442 4.185294 0.958913 1.530683 4.916008 0.000000 0.993299 2.489279 2.924380 4.479436 3.752899 3.034120 5.070642 0.000000 1.691751 1.449112 1.996321 4.156528 3.587347 2.047970 4.869763 1.042145 0.000000 4.801428 2.608433 1.612857 2.729422 3.006170 3.027663 3.247590 3.931994 3.253473 0.000000 4.702681 2.976374 2.073589 3.064566 3.201250 3.597914 3.389863 3.750938 3.267167 0.961350 0.000000 4.847452 2.998373 2.108898 1.760811 2.167748 3.217939 2.312645 4.049048 3.473243 0.981505 1.535647 0.000000 1.678367 4.518808 5.211748 6.165366 5.274239 4.621176 6.757961 2.643185 3.303287 6.355310 6.300684 6.272654 0.000000 2.159177 4.712119 5.338107 5.803224 4.895246 4.670893 6.384177 3.019976 3.593972 6.387248 6.408350 6.161992 0.961544 0.000000 2.070819 5.099896 5.700701 6.476167 5.549852 5.325734 6.959938 2.891143 3.752962 6.707321 6.522801 6.620584 0.962907 1.522761 0.000000 2.101395 3.405848 3.443957 3.734338 2.917075 3.893450 4.096323 1.532995 2.198514 3.859319 3.520008 3.708083 3.279580 3.356221 3.240424 0.000000 2.677747 3.573883 3.561350 2.855384 1.907730 3.737156 3.288682 2.376589 2.691371 3.876213 3.812848 3.407076 3.514594 3.204336 3.674367 1.408557 0.000000 3.197891 3.523667 3.216721 3.520872 2.966810 4.187279 3.717804 2.339933 2.664835 3.147310 2.538731 3.125431 4.574699 4.716199 4.503019 1.371730 2.290831 0.000000 2.483245 4.634933 4.772619 4.870775 3.997047 5.113967 5.091369 2.334145 3.279356 5.188400 4.751970 5.027070 3.075631 3.214559 2.641407 1.372550 2.281668 2.296929 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.852,1.0191,.0339;-.9159,2.2856,.0631;-1.7299,1.7599,-.195;-2.5237,-1.1873,1.3531;-1.5588,-1.2177,1.3028;-1.0234,2.5092,.9902;-2.8176,-2.0662,1.1067;1.0274,.8302,-.4866;.2452,1.4727,-.2388;-2.9021,.7162,-.566;-2.5785,.2597,-1.3478;-2.8928,.0325,.1381;3.2825,.8344,.8921;3.0605,.3546,1.6953;3.7231,.1843,.3349;.6992,-.667,-.46;.2792,-.9906,.845;-.3088,-.8775,-1.3662;1.8606,-1.3325,-.7639; 1.4498754 0.7300701 0.6342486 -24.65457 -24.64596 -24.64341 -19.18161 -19.17890 -19.15636 -19.14966 -19.13890 -6.86754 -1.21122 -1.16622 -1.16420 -1.08503 -1.06899 -1.04984 -1.04198 -1.02391 -0.61050 -0.59553 -0.58761 -0.56881 -0.56458 -0.54927 -0.53556 -0.51464 -0.50362 -0.45991 -0.44683 -0.43381 -0.43193 -0.42162 -0.41249 -0.40411 -0.39511 -0.38775 -0.38014 -0.37370 -0.36761 -0.35360 -0.34295 -0.33322 -0.02862 -0.00700 0.01745 0.03137 0.05659 0.06649 0.07301 0.09709 0.10415 0.11498 0.11975 0.13268 0.13967 0.14321 0.14613 0.15127 0.16392 0.16795 0.17195 0.18132 0.19292 0.20023 0.20948 0.22252 0.23019 0.23436 0.24040 0.24922 0.25582 0.26575 0.27302 0.28241 0.28982 0.29382 0.30298 0.30800 0.31131 0.31555 0.33869 0.34948 0.35600 0.37721 0.38381 0.38957 0.41999 0.42440 0.44883 0.47195 0.47705 0.48238 0.49253 0.50690 0.51494 0.53109 0.53835 0.55716 0.56383 0.56750 0.57181 0.60948 0.63230 0.64176 0.65135 0.74530 0.89569 0.90429 0.93287 0.94683 0.94912 0.96252 0.96845 0.97971 0.99792 0.99869 1.02257 1.03243 1.05536 1.07328 1.08036 1.10698 1.15028 1.19974 1.22915 1.24082 1.25550 1.26715 1.28326 1.29275 1.31272 1.32807 1.33627 1.36444 1.36765 1.37522 1.38852 1.39700 1.40095 1.41744 1.43840 1.44664 1.45371 1.47408 1.47723 1.50563 1.51527 1.56675 1.58049 1.59410 1.62117 1.63153 1.64732 1.66870 1.69463 1.73356 1.73659 1.79170 1.87654 1.93576 1.96730 1.97528 1.99728 2.00558 2.01538 2.02835 2.07282 2.11259 2.18843 2.25459 2.25918 2.28676 2.32245 2.37231 2.37737 2.41604 2.53790 2.54289 2.55723 2.62691 2.63363 2.67925 2.70535 2.77551 2.79244 2.84167 3.05969 3.07426 3.09109 3.10515 3.11680 3.12832 3.16529 3.20063 3.22807 3.26609 3.27848 3.28568 3.30002 3.32532 3.42301 3.61402 3.65035 3.68111 3.71204 3.75196 3.77663 3.79883 3.80176 3.81790 3.82427 3.83819 3.84002 3.87416 3.87745 3.89227 3.90254 3.91394 3.96628 3.98699 4.09018 4.27064 4.28357 4.38998 4.64113 4.65927 4.95492 4.97293 4.98378 4.99955 5.06188 5.30454 5.34490 5.36963 5.38816 5.47423 5.56078 5.62056 5.65177 5.65369 5.79264 6.29280 6.32298 6.36277 6.37150 6.42525 6.44751 6.49113 6.60673 6.65180 14.55860 49.84017 49.86531 49.87541 49.92250 49.93819 66.82731 66.83278 66.85136 1-A. 1.0657 0.1791 2.7679 2.9714 -50.4236 -54.6283 -54.0909 5.2407 4.6809 1.2708 2.6240 -1.5807 -1.0433 5.2407 4.6809 1.2708 48.1841 -20.0310 2.3014 -21.9989 -33.4968 3.6401 7.8834 7.1418 16.2591 -9.2882 -1269.7587 -511.6750 -281.9804 20.0834 13.1491 36.2916 15.8502 48.2106 11.4724 -302.0232 -254.1210 -126.6603 -14.5404 -29.0466 -11.4796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; 0.000000 3.128009 0.000000 3.694739 1.000077 0.000000 5.068446 3.854642 3.307439 0.000000 4.309578 3.690669 3.305797 0.971918 0.000000 3.575503 0.962324 1.572977 3.742581 3.661727 0.000000 5.846405 4.812447 4.232176 0.961404 1.548937 4.694247 0.000000 0.990765 2.525287 2.897211 4.397872 3.711509 3.133854 5.196769 0.000000 1.694961 1.502495 2.006653 4.033736 3.520191 2.138781 4.927258 1.029244 0.000000 4.721977 2.646403 1.662477 2.758442 3.013423 3.093749 3.474734 3.782167 3.201149 0.000000 4.424505 2.988249 2.126235 3.064969 3.091435 3.612477 3.700463 3.441570 3.103409 0.966806 0.000000 4.889516 3.009083 2.125636 1.820423 2.236371 3.225051 2.509296 4.007582 3.478157 0.978868 1.531207 0.000000 1.702489 4.742839 5.366014 6.322246 5.456576 5.045353 6.995489 2.638292 3.376108 6.362908 6.020736 6.436452 0.000000 2.391241 5.179593 5.855654 6.555582 5.685053 5.316803 7.195459 3.331085 3.933626 6.907734 6.650405 6.882841 0.962334 0.000000 2.040748 5.116887 5.592509 6.191099 5.272929 5.480243 6.772354 2.761152 3.661136 6.360021 5.908052 6.381236 0.969010 1.548045 0.000000 2.113992 3.433620 3.425293 3.714936 2.898048 3.951302 4.319122 1.536672 2.194658 3.674101 3.142657 3.648047 3.234400 3.840762 2.892323 0.000000 2.774059 3.542617 3.517939 2.775994 1.833715 3.730128 3.325313 2.382617 2.648468 3.736541 3.480836 3.362423 3.717014 4.010285 3.449595 1.412082 0.000000 3.198582 3.597929 3.233918 3.590455 3.017394 4.264768 4.127688 2.353211 2.720805 2.927334 2.145452 3.046489 4.481417 5.170724 4.122524 1.382501 2.300180 0.000000 2.430397 4.671708 4.766367 4.887709 3.993696 5.183720 5.356417 2.336557 3.270715 5.010846 4.382182 4.983475 2.801863 3.435790 2.100360 1.388425 2.304164 2.323907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.839,1.058,.1197;-1.0409,2.2721,.2481;-1.7791,1.7464,-.1748;-2.5923,-1.09,1.3194;-1.6317,-1.2268,1.2627;-1.2985,2.4184,1.1637;-2.9806,-1.9515,1.4965;.9786,.8727,-.3353;.205,1.4815,-.0346;-2.756,.5901,-.8622;-2.1792,.109,-1.4709;-2.9166,-.0489,-.1383;3.4255,.7255,.6403;3.7132,.6875,1.5578;3.4477,-.1837,.306;.6758,-.6329,-.387;.1453,-1.0081,.8668;-.2526,-.8318,-1.3919;1.8944,-1.259,-.612; 1.5265599 0.7199321 0.6351272 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.19281088e-01 7.04767966e-02 1.08897495e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001589031 0.000850760 -0.000413419 0.000395631 0.001634456 -0.000646645 -0.000407019 0.000847266 0.000779132 0.000027336 0.003919555 0.000879753 0.004588134 -0.003706198 -0.002018606 0.000960988 0.001460690 0.002724989 -0.003152510 -0.002338890 0.000313706 0.002426351 0.001849147 -0.000044295 0.000493918 -0.003453698 -0.001369024 0.000739715 0.002468871 0.000548674 -0.001084937 -0.001821653 -0.003406004 -0.001332177 -0.000921152 0.000991661 0.000402418 0.002506253 -0.000383680 -0.000031500 -0.001751479 0.003164630 0.000052895 -0.002675477 -0.002600246 0.001809496 0.000899503 -0.002139278 -0.002150582 0.000662957 0.008534987 -0.007788602 0.005621490 -0.001826615 0.005639476 -0.006052401 -0.003089719 0.008534987 0.002755839 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.066606077354 -707.066606799047 -0.000000721693 -707.066606804171 -0.000000005124 -707.066606805539 -0.000000001367 -707.066606805958 -0.000000000419 -707.066606805949 0.000000000009 -707.066606806 6 7.049432481192e+02 -2.804533242159e+03 8.294698665512e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT6945S Fri Apr 21 22:30:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491756 -0.693839 0.431795 -0.609293 0.309527 0.270105 0.274503 -0.886272 0.573303 -0.637767 0.264723 0.406172 -0.545101 0.278763 0.289272 0.838434 -0.399320 -0.310069 -0.346692 -0.00000 -24.65936 -24.65604 -24.65417 -19.18880 -19.17340 -19.15338 -19.14427 -19.13032 -6.88047 -1.21611 -1.17337 -1.17127 -1.08834 -1.06118 -1.04384 -1.03452 -1.01587 -0.62170 -0.60412 -0.58153 -0.56399 -0.56293 -0.54505 -0.53281 -0.51975 -0.50974 -0.45477 -0.43958 -0.43546 -0.43145 -0.42392 -0.41715 -0.40589 -0.40154 -0.38784 -0.38244 -0.38100 -0.36410 -0.35355 -0.33768 -0.32524 -0.02319 -0.00253 0.02044 0.03463 0.05466 0.07108 0.07335 0.09568 0.10564 0.12356 0.12655 0.13176 0.14236 0.15025 0.15143 0.15995 0.16632 0.17034 0.17243 0.18053 0.19342 0.19778 0.21019 0.21604 0.22543 0.22798 0.24126 0.24656 0.25476 0.26582 0.27859 0.27983 0.28065 0.29461 0.30226 0.31373 0.32448 0.32845 0.33854 0.34727 0.35490 0.36741 0.37273 0.39216 0.40714 0.43130 0.45964 0.46422 0.48120 0.48943 0.49705 0.50649 0.51524 0.52158 0.54164 0.54927 0.56058 0.56718 0.58805 0.61735 0.63080 0.63835 0.66193 0.74315 0.89252 0.90351 0.93672 0.94882 0.96672 0.97094 0.97337 0.98686 0.99209 1.01247 1.01787 1.02872 1.05649 1.06285 1.09130 1.10257 1.14116 1.20809 1.24176 1.24531 1.25286 1.26828 1.28928 1.30655 1.31482 1.33322 1.35293 1.35859 1.36814 1.37389 1.38437 1.38952 1.40662 1.42217 1.42978 1.44594 1.45098 1.46614 1.48922 1.49250 1.50969 1.55342 1.57145 1.59004 1.59718 1.61960 1.64981 1.68275 1.70476 1.72704 1.75543 1.80264 1.89267 1.94178 1.95372 1.97574 2.00468 2.01875 2.03459 2.06420 2.07014 2.09714 2.19060 2.20256 2.25949 2.26674 2.30604 2.35813 2.38944 2.39632 2.45402 2.46819 2.54896 2.59709 2.63758 2.67213 2.70368 2.74148 2.76144 2.82238 3.06761 3.07346 3.10365 3.11508 3.13022 3.14225 3.16671 3.19668 3.20134 3.25878 3.27590 3.30010 3.30194 3.33124 3.41804 3.63124 3.65653 3.68821 3.70878 3.73441 3.77349 3.79111 3.79408 3.81255 3.81730 3.83296 3.84503 3.86999 3.87377 3.89529 3.89618 3.91465 3.95736 3.97543 4.07215 4.24366 4.26118 4.36565 4.63340 4.65147 4.94864 4.95701 4.96761 5.00785 5.04457 5.31135 5.33570 5.36520 5.40460 5.44271 5.58525 5.62076 5.62688 5.64517 5.74148 6.28630 6.31265 6.35910 6.36911 6.42373 6.43394 6.48586 6.60607 6.65072 14.52800 49.83133 49.85822 49.87262 49.91608 49.93796 66.82019 66.82554 66.83812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.495327 -0.679435 0.396671 -0.621367 0.303709 0.272154 0.286538 -0.872999 0.586260 -0.601676 0.271991 0.363996 -0.565689 0.281788 0.290832 0.860057 -0.368269 -0.337363 -0.362523 -0.00000 5.20157697e-01 2.13103935e-02 1.60822191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3221 0.0542 4.0877 4.2965 -49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713 2.4880 -1.8399 -0.6480 6.1971 3.7072 1.9713 42.4341 -19.8077 7.2366 -18.1412 -28.2021 38.6767 11.5150 4.7044 20.4406 2.3560 -1268.0529 -495.2308 -272.0365 34.4524 50.9518 37.1473 7.9551 31.0143 9.2496 -273.2977 -222.9464 -105.0200 4.9408 -33.0649 16.4623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0666068 3.51E-9 7.816E-6 6.0650198,-4.3408776,-1.7241423,-0.3347315,1.8208299,-1.0038154 C01 [X(B1F3H10O5)] 0.7339142 -0.586356 1.40533 0.000021333 -0.000016075 0.000013913 -0.000002645 0.000002506 -0.000005408 -0.000006022 0.000004322 -0.000003269 -0.000001189 0.000010168 -0.000000653 0.000008333 -0.000003307 -0.000002608 0.000001053 -0.000002916 0.000003838 -0.000002638 -0.000004500 0.000003532 0.000009337 0.000020996 -0.000002060 0.000000019 -0.000005740 -0.000002533 0.000006842 0.000006118 0.000006218 -0.000001122 -0.000005849 -0.000004378 -0.000005618 -0.000003846 0.000002053 -0.000003857 0.000010449 -0.000019971 -0.000004290 0.000005853 0.000010798 -0.000002666 -0.000004011 -0.000003167 -0.000016769 -0.000004151 -0.000002216 -0.000008672 -0.000005982 0.000005025 -0.000004787 0.000002227 0.000000435 0.000013359 -0.000006262 0.000000451 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 5H2O-BF3/ CONF48 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; Optimization 5H2O-BF3/ CONF48 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 4 4 4 5 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 17 9 16 11 12 14 15 17 18 19 0.9908 1.7025 1.0001 0.9623 1.5025 1.6625 0.9719 0.9614 1.8204 1.8337 1.0292 1.5367 0.9668 0.9789 0.9623 0.969 1.4121 1.3825 1.3884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 5 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 13 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 155.9426 106.5424 104.8265 118.7481 106.4845 102.1172 126.018 114.0739 111.7024 116.1846 104.8217 104.1621 103.8067 125.2999 95.6913 106.5539 107.7288 107.32 105.9195 110.7852 110.7226 114.0008 125.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 2 4 2 4 2 4 2 4 3 5 9 12 3 5 9 12 10 17 8 10 10 17 8 10 16 2 4 1 16 2 4 1 -1 -1 -1 -1 -2 -2 -2 -2 167.0638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.2177 176.3898 159.4982 178.3548 185.1569 172.1954 181.5753 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 13 13 8 8 3 3 6 6 6 6 9 9 5 5 7 7 7 12 1 1 1 9 9 9 1 8 18 19 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 13 16 16 16 8 8 13 13 8 8 8 8 10 10 10 10 10 10 10 10 17 17 16 16 16 16 16 16 14 17 17 17 9 16 14 15 1 16 1 16 11 12 11 12 3 11 3 11 16 16 17 18 19 17 18 19 15 5 5 5 162.0457 27.7798 -119.2278 -4.3051 -167.3437 -33.1726 -49.6801 84.491 -146.2187 -39.2721 -22.5358 84.4108 -62.0953 43.5459 179.7732 -74.5856 114.5611 -17.8903 80.6071 -160.0555 -37.9143 -52.6244 66.7129 -171.1459 109.7075 99.0806 -18.0265 -145.5262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00061 0.00087 0.00230 0.00274 0.00414 0.00477 0.00517 0.00616 0.00920 0.01040 0.01351 0.01378 0.01573 0.01742 0.01840 0.01895 0.02120 0.02310 0.02507 0.02554 0.03001 0.03193 0.03669 0.04389 0.06202 0.06426 0.07192 0.07256 0.08649 0.09312 0.09835 0.10317 0.11517 0.14386 0.16679 0.19869 0.25760 0.28664 0.31026 0.35022 0.40466 0.40664 0.46051 0.47039 0.49823 0.51130 0.52176 0.53906 0.54043 0.54255 Angle between quadratic step and forces= 76.64 degrees. 1 2 3 0.00165701 0.00000216 0.00000000 0.00000164 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87228 3.21724 1.88987 1.81853 2.83930 3.14163 1.83666 1.81679 3.44010 3.46522 1.94499 2.90389 1.82700 1.84979 1.81855 1.83116 2.66845 2.61255 2.62374 2.72171 1.85951 1.82957 2.07254 1.85850 1.78228 2.19943 1.99097 1.94958 2.02780 1.82948 1.81797 1.81177 2.18690 1.67013 1.85972 1.88022 1.87309 1.84864 1.93357 1.93247 1.98969 2.19869 2.91581 2.84869 3.07858 2.78377 3.11288 3.23160 3.00538 3.16909 2.82823 0.48485 -2.08092 -0.07514 -2.92070 -0.57897 -0.86708 1.47465 -2.55200 -0.68543 -0.39332 1.47325 -1.08377 0.76002 3.13763 -1.30176 1.99947 -0.31224 1.40686 -2.79350 -0.66173 -0.91847 1.16436 -2.98706 1.91476 1.72928 -0.31462 -2.53991 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00097 -0.00000 0.00002 0.00011 0.00011 0.00003 0.00001 0.00029 -0.00037 -0.00004 0.00005 0.00002 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00005 0.00024 -0.00014 -0.00004 -0.00049 0.00001 0.00022 0.00084 0.00025 0.00005 0.00011 0.00019 -0.00077 0.00006 -0.00170 -0.00006 -0.00010 0.00005 0.00004 -0.00009 -0.00003 -0.00003 0.00006 0.00011 -0.00011 0.00054 0.00005 -0.00088 -0.00073 0.00008 -0.00005 0.00101 0.00127 0.00081 0.00051 -0.00041 -0.00135 -0.00088 -0.00189 -0.00142 0.00186 0.00173 0.00106 0.00092 -0.00165 -0.00171 -0.00269 -0.00275 0.00487 0.00345 0.00038 0.00039 0.00042 -0.00017 -0.00016 -0.00012 -0.00113 -0.00257 -0.00263 -0.00266 0.00014 -0.00097 -0.00000 0.00002 0.00011 0.00011 0.00003 0.00001 0.00029 -0.00037 -0.00004 0.00005 0.00002 -0.00002 0.00003 0.00002 0.00004 -0.00001 0.00005 0.00024 -0.00014 -0.00004 -0.00049 0.00001 0.00022 0.00084 0.00025 0.00005 0.00011 0.00019 -0.00077 0.00006 -0.00170 -0.00006 -0.00010 0.00005 0.00004 -0.00009 -0.00003 -0.00003 0.00006 0.00011 -0.00011 0.00054 0.00005 -0.00088 -0.00073 0.00008 -0.00005 0.00100 0.00127 0.00081 0.00051 -0.00041 -0.00135 -0.00087 -0.00189 -0.00142 0.00186 0.00173 0.00106 0.00092 -0.00164 -0.00171 -0.00269 -0.00275 0.00487 0.00345 0.00038 0.00039 0.00042 -0.00017 -0.00016 -0.00012 -0.00113 -0.00257 -0.00263 -0.00266 1.87241 3.21627 1.88987 1.81855 2.83942 3.14174 1.83669 1.81680 3.44039 3.46485 1.94495 2.90394 1.82701 1.84977 1.81858 1.83119 2.66849 2.61254 2.62379 2.72196 1.85937 1.82952 2.07206 1.85852 1.78250 2.20027 1.99122 1.94963 2.02791 1.82967 1.81720 1.81183 2.18519 1.67007 1.85962 1.88028 1.87312 1.84856 1.93353 1.93245 1.98975 2.19880 2.91570 2.84923 3.07863 2.78289 3.11215 3.23168 3.00533 3.17009 2.82950 0.48565 -2.08040 -0.07555 -2.92204 -0.57985 -0.86897 1.47323 -2.55014 -0.68370 -0.39227 1.47417 -1.08541 0.75831 3.13495 -1.30452 2.00434 -0.30879 1.40724 -2.79311 -0.66130 -0.91864 1.16420 -2.98718 1.91363 1.72672 -0.31725 -2.54257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006050 0.001658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.610061e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0716679515 19 19 19 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) -0.0181472692 0.000000 3.128009 0.000000 3.694739 1.000077 0.000000 5.068446 3.854642 3.307439 0.000000 4.309578 3.690669 3.305797 0.971918 0.000000 3.575503 0.962324 1.572977 3.742581 3.661727 0.000000 5.846405 4.812447 4.232176 0.961404 1.548937 4.694247 0.000000 0.990765 2.525287 2.897211 4.397872 3.711509 3.133854 5.196769 0.000000 1.694961 1.502495 2.006653 4.033736 3.520191 2.138781 4.927258 1.029244 0.000000 4.721977 2.646403 1.662477 2.758442 3.013423 3.093749 3.474734 3.782167 3.201149 0.000000 4.424505 2.988249 2.126235 3.064969 3.091435 3.612477 3.700463 3.441570 3.103409 0.966806 0.000000 4.889516 3.009083 2.125636 1.820423 2.236371 3.225051 2.509296 4.007582 3.478157 0.978868 1.531207 0.000000 1.702489 4.742839 5.366014 6.322246 5.456576 5.045353 6.995489 2.638292 3.376108 6.362908 6.020736 6.436452 0.000000 2.391241 5.179593 5.855654 6.555582 5.685053 5.316803 7.195459 3.331085 3.933626 6.907734 6.650405 6.882841 0.962334 0.000000 2.040748 5.116887 5.592509 6.191099 5.272929 5.480243 6.772354 2.761152 3.661136 6.360021 5.908052 6.381236 0.969010 1.548045 0.000000 2.113992 3.433620 3.425293 3.714936 2.898048 3.951302 4.319122 1.536672 2.194658 3.674101 3.142657 3.648047 3.234400 3.840762 2.892323 0.000000 2.774059 3.542617 3.517939 2.775994 1.833715 3.730128 3.325313 2.382617 2.648468 3.736541 3.480836 3.362423 3.717014 4.010285 3.449595 1.412082 0.000000 3.198582 3.597929 3.233918 3.590455 3.017394 4.264768 4.127688 2.353211 2.720805 2.927334 2.145452 3.046489 4.481417 5.170724 4.122524 1.382501 2.300180 0.000000 2.430397 4.671708 4.766367 4.887709 3.993696 5.183720 5.356417 2.336557 3.270715 5.010846 4.382182 4.983475 2.801863 3.435790 2.100360 1.388425 2.304164 2.323907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.839,1.058,.1197;-1.0409,2.2721,.2481;-1.7791,1.7464,-.1748;-2.5923,-1.09,1.3194;-1.6317,-1.2268,1.2627;-1.2985,2.4184,1.1637;-2.9806,-1.9515,1.4965;.9786,.8727,-.3353;.205,1.4815,-.0346;-2.756,.5901,-.8622;-2.1792,.109,-1.4709;-2.9166,-.0489,-.1383;3.4255,.7255,.6403;3.7132,.6875,1.5578;3.4477,-.1837,.306;.6758,-.6329,-.387;.1453,-1.0081,.8668;-.2526,-.8318,-1.3919;1.8944,-1.259,-.612; 1.5265599 0.7199321 0.6351272 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= 258 RedAO= T EigKep= 2.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066606805964 -707.066606806 1 7.049432460239e+02 -2.804533240876e+03 8.294698673643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.71D+01 1.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.05D+00 2.16D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.40D-02 1.65D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.02D-04 1.17D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.54D-07 3.67D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.57D-10 1.27D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.28D-13 3.10D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 8.89D-17 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.276 0.184 54.361 1.479 0.909 52.582 70.288 -0.192 64.267 1.163 1.766 65.850 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2190.600S Fri Apr 21 22:34:37 2023 -24.65936 -24.65604 -24.65417 -19.18880 -19.17340 -19.15338 -19.14427 -19.13032 -6.88047 -1.21611 -1.17337 -1.17127 -1.08834 -1.06118 -1.04384 -1.03452 -1.01587 -0.62170 -0.60412 -0.58153 -0.56399 -0.56293 -0.54505 -0.53281 -0.51975 -0.50974 -0.45477 -0.43958 -0.43546 -0.43145 -0.42392 -0.41715 -0.40589 -0.40154 -0.38784 -0.38244 -0.38100 -0.36410 -0.35355 -0.33768 -0.32524 -0.02319 -0.00253 0.02044 0.03463 0.05466 0.07108 0.07335 0.09568 0.10564 0.12356 0.12655 0.13176 0.14236 0.15025 0.15143 0.15995 0.16632 0.17034 0.17243 0.18053 0.19342 0.19778 0.21019 0.21604 0.22543 0.22798 0.24126 0.24656 0.25476 0.26582 0.27859 0.27983 0.28065 0.29461 0.30226 0.31373 0.32448 0.32845 0.33854 0.34727 0.35490 0.36741 0.37273 0.39216 0.40714 0.43130 0.45964 0.46422 0.48120 0.48943 0.49705 0.50649 0.51524 0.52158 0.54164 0.54927 0.56058 0.56718 0.58805 0.61735 0.63080 0.63835 0.66193 0.74315 0.89252 0.90351 0.93672 0.94882 0.96672 0.97094 0.97337 0.98686 0.99209 1.01247 1.01787 1.02872 1.05649 1.06285 1.09130 1.10257 1.14116 1.20809 1.24176 1.24531 1.25286 1.26828 1.28928 1.30655 1.31482 1.33322 1.35293 1.35859 1.36814 1.37389 1.38437 1.38952 1.40662 1.42217 1.42978 1.44594 1.45098 1.46614 1.48922 1.49250 1.50969 1.55342 1.57145 1.59004 1.59718 1.61960 1.64981 1.68275 1.70476 1.72704 1.75543 1.80264 1.89267 1.94178 1.95372 1.97574 2.00468 2.01875 2.03459 2.06420 2.07014 2.09714 2.19060 2.20256 2.25949 2.26674 2.30604 2.35813 2.38944 2.39632 2.45402 2.46819 2.54896 2.59709 2.63758 2.67213 2.70368 2.74148 2.76144 2.82238 3.06761 3.07346 3.10365 3.11508 3.13022 3.14225 3.16671 3.19668 3.20134 3.25878 3.27590 3.30010 3.30194 3.33124 3.41804 3.63124 3.65653 3.68821 3.70878 3.73441 3.77349 3.79111 3.79408 3.81255 3.81730 3.83296 3.84503 3.86999 3.87377 3.89529 3.89618 3.91465 3.95736 3.97543 4.07215 4.24366 4.26118 4.36565 4.63340 4.65147 4.94864 4.95701 4.96761 5.00785 5.04457 5.31135 5.33570 5.36520 5.40460 5.44271 5.58525 5.62076 5.62688 5.64517 5.74148 6.28630 6.31265 6.35910 6.36911 6.42373 6.43394 6.48586 6.60607 6.65072 14.52800 49.83133 49.85822 49.87262 49.91608 49.93796 66.82019 66.82554 66.83812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.495327 -0.679435 0.396671 -0.621367 0.303709 0.272154 0.286538 -0.873000 0.586260 -0.601676 0.271991 0.363996 -0.565689 0.281788 0.290832 0.860057 -0.368269 -0.337363 -0.362523 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F -0.010610 -0.031121 0.208588 0.034310 0.006930 0.860057 -0.368269 -0.337363 -0.362523 -0.00000 5.20157233e-01 2.13109152e-02 1.60822156e+00 6.42763992e+01 1.83845539e-01 5.43607588e+01 1.47940754e+00 9.08859962e-01 5.25818374e+01 -5.6186 -3.6124 0.0007 0.0009 0.0015 2.2769 23.8655 30.5454 59.2217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8650 30.5306 59.2137 62.8265 80.3439 109.7545 135.3656 166.6475 199.8325 220.7486 227.1407 231.5731 259.2505 302.7941 314.2037 324.6693 348.0819 364.1882 395.3523 411.4732 481.3623 489.9295 492.6279 513.1056 542.4298 596.6685 675.2585 727.8600 800.2678 847.0060 899.8003 985.2971 1048.7455 1064.4719 1129.9718 1308.8992 1624.6488 1626.5049 1694.5722 1700.9870 1746.6025 2630.6764 3162.7069 3323.7565 3557.4727 3692.0842 3750.5523 3808.0788 3871.9820 3891.1013 3893.2785 5.5715 4.8692 8.7652 5.5590 6.4387 5.8252 6.1977 6.2718 1.0725 6.5971 5.0084 1.1920 5.6170 4.1111 1.3062 2.0237 1.2909 1.4623 2.6270 1.4676 2.1052 3.2170 5.8937 1.8227 1.5653 1.1367 1.0839 9.9273 1.0806 1.0949 9.5465 1.0910 2.9058 1.8445 1.8882 1.5491 1.0823 1.0800 1.0716 1.0740 1.0600 1.0911 1.0668 1.0694 1.0609 1.0556 1.0509 1.0670 1.0659 1.0767 1.0725 0.0019 0.0027 0.0181 0.0129 0.0245 0.0413 0.0669 0.1026 0.0252 0.1894 0.1522 0.0377 0.2224 0.2221 0.0760 0.1257 0.0922 0.1143 0.2419 0.1464 0.2874 0.4550 0.8427 0.2827 0.2714 0.2384 0.2912 3.0987 0.4077 0.4628 4.5539 0.6240 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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) 0 1-A -707.0666068 2.506E-9 7.814E-6 0.1386187 0.1545791 -706.9120277 -706.9110835 -706.9718747 6.0650191,-4.3408744,-1.7241446,-0.3347331,1.8208299,-1.003817 C01 [X(B1F3H10O5)] 0.733914 -0.5863552 1.4053299 0.826693 -0.3689208 0.0064332 -0.3882824 0.525424 -0.0480825 0.0372711 -0.0769654 0.2771669 -0.9882522 0.0567363 -0.106813 0.0906275 -0.9609286 -0.1855514 -0.0834039 -0.2157447 -0.5324245 0.9982538 0.0855166 0.2081687 0.0847768 0.3355094 0.0095549 0.2562775 -0.001501 0.2958603 -0.6684643 0.0716713 0.075087 0.0814537 -0.5397864 0.0704901 0.108284 0.1035326 -0.7894355 0.5346255 -0.1083402 -0.1592976 -0.1026239 0.2593169 0.0548605 -0.1453414 0.0339007 0.4052843 0.2892326 0.0472558 0.0653976 0.0361955 0.3349021 0.0133913 0.0147233 0.0117086 0.2232917 0.2888192 -0.0261311 0.0050654 -0.0710112 0.2014041 0.029206 -0.0031159 0.0003161 0.3458596 -1.0822313 0.1127152 0.0595014 0.0771483 -1.2568238 -0.2199005 0.0851652 -0.2425783 -0.5910277 0.3685829 -0.3138482 -0.1765821 -0.3213308 1.1299883 0.4135637 -0.2197288 0.4837826 0.5141618 -0.9760588 -0.0000568 -0.0403128 -0.0297468 -0.6033697 0.1292239 -0.0567926 0.1341813 -0.693218 0.3607384 -0.0854514 0.0027132 -0.0848852 0.3186007 -0.0364879 0.0044975 0.0052147 0.3194139 0.3453235 0.0248204 -0.0742305 0.0329202 0.4639014 -0.2119943 -0.1064873 -0.2429383 0.4961332 -0.8945111 0.1940726 0.0181584 0.2026377 -0.5785275 -0.0813385 -0.0041464 -0.0592954 -0.5003338 0.3645288 -0.0140047 -0.0111892 0.0235813 0.2521288 0.0627952 -0.0162537 0.0335042 0.2701965 0.4917958 -0.061669 -0.0007555 -0.035526 0.2621251 0.0372648 0.0237435 0.0392431 0.3179116 2.0046684 -0.038767 -0.0075783 -0.0360619 1.857892 0.0670491 -0.1341288 0.0470555 1.7944512 -0.707795 0.0079549 0.2538224 -0.0116047 -0.5303212 0.0779193 0.3359148 0.0796398 -0.9725007 -0.8583657 0.2034198 -0.2049544 0.2115938 -0.5908932 0.0625318 -0.2125195 0.0879739 -0.6168553 -0.6975834 0.2130263 0.087366 0.2401382 -0.8805423 -0.2444953 0.1160416 -0.22103 -0.5639356 61.5784814|-4.411289|56.8512582|-0.9314676|1.7549215|52.7892559 0.000021353 -0.000016084 0.000013917 -0.000002663 0.000002478 -0.000005405 -0.000006014 0.000004339 -0.000003270 -0.000001200 0.000010174 -0.000000626 0.000008351 -0.000003319 -0.000002626 0.000001053 -0.000002912 0.000003828 -0.000002646 -0.000004502 0.000003534 0.000009314 0.000020996 -0.000002065 0.000000020 -0.000005722 -0.000002524 0.000006872 0.000006002 0.000006223 -0.000001152 -0.000005788 -0.000004314 -0.000005609 -0.000003783 0.000001975 -0.000003855 0.000010446 -0.000019966 -0.000004295 0.000005856 0.000010791 -0.000002664 -0.000004012 -0.000003165 -0.000016775 -0.000004138 -0.000002199 -0.000008669 -0.000005982 0.000005013 -0.000004783 0.000002221 0.000000433 0.000013361 -0.000006269 0.000000447 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF48 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0716679515 19 19 19 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) -0.0181472692 0.000000 3.128009 0.000000 3.694739 1.000077 0.000000 5.068446 3.854642 3.307439 0.000000 4.309578 3.690669 3.305797 0.971918 0.000000 3.575503 0.962324 1.572977 3.742581 3.661727 0.000000 5.846405 4.812447 4.232176 0.961404 1.548937 4.694247 0.000000 0.990765 2.525287 2.897211 4.397872 3.711509 3.133854 5.196769 0.000000 1.694961 1.502495 2.006653 4.033736 3.520191 2.138781 4.927258 1.029244 0.000000 4.721977 2.646403 1.662477 2.758442 3.013423 3.093749 3.474734 3.782167 3.201149 0.000000 4.424505 2.988249 2.126235 3.064969 3.091435 3.612477 3.700463 3.441570 3.103409 0.966806 0.000000 4.889516 3.009083 2.125636 1.820423 2.236371 3.225051 2.509296 4.007582 3.478157 0.978868 1.531207 0.000000 1.702489 4.742839 5.366014 6.322246 5.456576 5.045353 6.995489 2.638292 3.376108 6.362908 6.020736 6.436452 0.000000 2.391241 5.179593 5.855654 6.555582 5.685053 5.316803 7.195459 3.331085 3.933626 6.907734 6.650405 6.882841 0.962334 0.000000 2.040748 5.116887 5.592509 6.191099 5.272929 5.480243 6.772354 2.761152 3.661136 6.360021 5.908052 6.381236 0.969010 1.548045 0.000000 2.113992 3.433620 3.425293 3.714936 2.898048 3.951302 4.319122 1.536672 2.194658 3.674101 3.142657 3.648047 3.234400 3.840762 2.892323 0.000000 2.774059 3.542617 3.517939 2.775994 1.833715 3.730128 3.325313 2.382617 2.648468 3.736541 3.480836 3.362423 3.717014 4.010285 3.449595 1.412082 0.000000 3.198582 3.597929 3.233918 3.590455 3.017394 4.264768 4.127688 2.353211 2.720805 2.927334 2.145452 3.046489 4.481417 5.170724 4.122524 1.382501 2.300180 0.000000 2.430397 4.671708 4.766367 4.887709 3.993696 5.183720 5.356417 2.336557 3.270715 5.010846 4.382182 4.983475 2.801863 3.435790 2.100360 1.388425 2.304164 2.323907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.839,1.058,.1197;-1.0409,2.2721,.2481;-1.7791,1.7464,-.1748;-2.5923,-1.09,1.3194;-1.6317,-1.2268,1.2627;-1.2985,2.4184,1.1637;-2.9806,-1.9515,1.4965;.9786,.8727,-.3353;.205,1.4815,-.0346;-2.756,.5901,-.8622;-2.1792,.109,-1.4709;-2.9166,-.0489,-.1383;3.4255,.7255,.6403;3.7132,.6875,1.5578;3.4477,-.1837,.306;.6758,-.6329,-.387;.1453,-1.0081,.8668;-.2526,-.8318,-1.3919;1.8944,-1.259,-.612; 1.5265599 0.7199321 0.6351272 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= 258 RedAO= T EigKep= 2.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066606805960 -707.066606806 1 7.049432492235e+02 -2.804533241500e+03 8.294698647884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.500S Fri Apr 21 22:34:42 2023 -24.65936 -24.65604 -24.65417 -19.18880 -19.17340 -19.15338 -19.14427 -19.13032 -6.88047 -1.21611 -1.17337 -1.17127 -1.08834 -1.06118 -1.04384 -1.03452 -1.01587 -0.62170 -0.60412 -0.58153 -0.56399 -0.56293 -0.54505 -0.53281 -0.51975 -0.50974 -0.45477 -0.43958 -0.43546 -0.43145 -0.42392 -0.41715 -0.40589 -0.40154 -0.38784 -0.38244 -0.38100 -0.36410 -0.35355 -0.33768 -0.32524 -0.02319 -0.00253 0.02044 0.03463 0.05466 0.07108 0.07335 0.09568 0.10564 0.12356 0.12655 0.13176 0.14236 0.15025 0.15143 0.15995 0.16632 0.17034 0.17243 0.18053 0.19342 0.19778 0.21019 0.21604 0.22543 0.22798 0.24126 0.24656 0.25476 0.26582 0.27859 0.27983 0.28065 0.29461 0.30226 0.31373 0.32448 0.32845 0.33854 0.34727 0.35490 0.36741 0.37273 0.39216 0.40714 0.43130 0.45964 0.46422 0.48120 0.48943 0.49705 0.50649 0.51524 0.52158 0.54164 0.54927 0.56058 0.56718 0.58804 0.61735 0.63080 0.63835 0.66193 0.74315 0.89252 0.90351 0.93672 0.94882 0.96672 0.97094 0.97337 0.98686 0.99209 1.01247 1.01787 1.02872 1.05649 1.06285 1.09130 1.10257 1.14116 1.20809 1.24176 1.24531 1.25286 1.26828 1.28928 1.30655 1.31482 1.33322 1.35293 1.35859 1.36814 1.37389 1.38437 1.38952 1.40662 1.42217 1.42978 1.44594 1.45098 1.46614 1.48922 1.49250 1.50969 1.55342 1.57145 1.59004 1.59718 1.61960 1.64981 1.68275 1.70476 1.72704 1.75543 1.80264 1.89267 1.94178 1.95372 1.97574 2.00468 2.01875 2.03459 2.06420 2.07014 2.09714 2.19060 2.20256 2.25949 2.26674 2.30604 2.35813 2.38944 2.39632 2.45402 2.46819 2.54896 2.59709 2.63758 2.67213 2.70368 2.74148 2.76144 2.82238 3.06761 3.07346 3.10365 3.11508 3.13022 3.14225 3.16671 3.19668 3.20134 3.25878 3.27590 3.30010 3.30194 3.33124 3.41804 3.63124 3.65653 3.68821 3.70878 3.73441 3.77349 3.79111 3.79408 3.81255 3.81730 3.83296 3.84503 3.86999 3.87377 3.89529 3.89618 3.91465 3.95736 3.97543 4.07215 4.24366 4.26118 4.36565 4.63340 4.65147 4.94864 4.95701 4.96761 5.00785 5.04457 5.31135 5.33570 5.36520 5.40460 5.44271 5.58525 5.62076 5.62688 5.64517 5.74148 6.28630 6.31265 6.35910 6.36911 6.42373 6.43394 6.48586 6.60607 6.65072 14.52800 49.83133 49.85822 49.87262 49.91608 49.93796 66.82019 66.82554 66.83812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.495327 -0.679435 0.396671 -0.621367 0.303709 0.272154 0.286538 -0.872999 0.586260 -0.601677 0.271991 0.363996 -0.565689 0.281788 0.290832 0.860057 -0.368269 -0.337363 -0.362523 -0.00000 1.3221 0.0542 4.0877 4.2965 -49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713 2.4880 -1.8399 -0.6480 6.1971 3.7072 1.9713 42.4341 -19.8077 7.2366 -18.1412 -28.2021 38.6767 11.5149 4.7044 20.4406 2.3560 -1268.0529 -495.2308 -272.0365 34.4524 50.9518 37.1473 7.9551 31.0143 9.2496 -273.2977 -222.9464 -105.0200 4.9408 -33.0649 16.4623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0666068 RMSD=3.584e-09 Dipole=0.7339142,-0.5863561,1.4053299 Quadrupole=6.0650198,-4.3408786,-1.7241413,-0.3347304,1.82083,-1.0038152 PG=C01 [X(B1F3H10O5)] 0 2.087206246 -0.0591586225 -0.3610481152 0 0.461885989 2.425374859 0.6237709595 0 -0.5075124092 2.4642904001 0.381065907 0 -2.4681091765 0.2365923807 1.8414002895 0 -1.7788588516 -0.367547392 1.5180216965 0 0.5071522788 2.4922098416 1.5827037675 0 -3.2296767721 -0.3089948981 2.0573787988 0 1.2031167872 0.3318153198 -0.5781682105 0 0.9743059665 1.1779422224 -0.0386696359 0 -2.07152402 2.1613956299 -0.0942788091 0 -1.9881698955 1.5873085586 -0.8677064934 0 -2.4223111299 1.5677937708 0.6005361721 0 3.281291024 -1.271715813 -0.3127119282 0 3.6646851438 -1.6430204344 0.4880555162 0 2.7288716734 -1.9661609593 -0.7020187555 0 0.1080377766 -0.743881048 -0.6491596679 0 -0.2949630102 -1.0351082294 0.6724885033 0 -0.9417561463 -0.2151018916 -1.3769198877 0 0.7011036483 -1.8528256017 -1.2375798851 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF48 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.0716679515 19 19 19 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) -0.0181472692 0.000000 3.128009 0.000000 3.694739 1.000077 0.000000 5.068446 3.854642 3.307439 0.000000 4.309578 3.690669 3.305797 0.971918 0.000000 3.575503 0.962324 1.572977 3.742581 3.661727 0.000000 5.846405 4.812447 4.232176 0.961404 1.548937 4.694247 0.000000 0.990765 2.525287 2.897211 4.397872 3.711509 3.133854 5.196769 0.000000 1.694961 1.502495 2.006653 4.033736 3.520191 2.138781 4.927258 1.029244 0.000000 4.721977 2.646403 1.662477 2.758442 3.013423 3.093749 3.474734 3.782167 3.201149 0.000000 4.424505 2.988249 2.126235 3.064969 3.091435 3.612477 3.700463 3.441570 3.103409 0.966806 0.000000 4.889516 3.009083 2.125636 1.820423 2.236371 3.225051 2.509296 4.007582 3.478157 0.978868 1.531207 0.000000 1.702489 4.742839 5.366014 6.322246 5.456576 5.045353 6.995489 2.638292 3.376108 6.362908 6.020736 6.436452 0.000000 2.391241 5.179593 5.855654 6.555582 5.685053 5.316803 7.195459 3.331085 3.933626 6.907734 6.650405 6.882841 0.962334 0.000000 2.040748 5.116887 5.592509 6.191099 5.272929 5.480243 6.772354 2.761152 3.661136 6.360021 5.908052 6.381236 0.969010 1.548045 0.000000 2.113992 3.433620 3.425293 3.714936 2.898048 3.951302 4.319122 1.536672 2.194658 3.674101 3.142657 3.648047 3.234400 3.840762 2.892323 0.000000 2.774059 3.542617 3.517939 2.775994 1.833715 3.730128 3.325313 2.382617 2.648468 3.736541 3.480836 3.362423 3.717014 4.010285 3.449595 1.412082 0.000000 3.198582 3.597929 3.233918 3.590455 3.017394 4.264768 4.127688 2.353211 2.720805 2.927334 2.145452 3.046489 4.481417 5.170724 4.122524 1.382501 2.300180 0.000000 2.430397 4.671708 4.766367 4.887709 3.993696 5.183720 5.356417 2.336557 3.270715 5.010846 4.382182 4.983475 2.801863 3.435790 2.100360 1.388425 2.304164 2.323907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.839,1.058,.1197;-1.0409,2.2721,.2481;-1.7791,1.7464,-.1748;-2.5923,-1.09,1.3194;-1.6317,-1.2268,1.2627;-1.2985,2.4184,1.1637;-2.9806,-1.9515,1.4965;.9786,.8727,-.3353;.205,1.4815,-.0346;-2.756,.5901,-.8622;-2.1792,.109,-1.4709;-2.9166,-.0489,-.1383;3.4255,.7255,.6403;3.7132,.6875,1.5578;3.4477,-.1837,.306;.6758,-.6329,-.387;.1453,-1.0081,.8668;-.2526,-.8318,-1.3919;1.8944,-1.259,-.612; 1.5265599 0.7199321 0.6351272 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= 258 RedAO= T EigKep= 2.60D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066606805960 -707.066606806 1 7.049432492235e+02 -2.804533241500e+03 8.294698647884e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.5334 164.58 0.0372 0.000 41 42 0.64644 41 43 0.26760 -706.789758624 2 Singlet-A 7.7650 159.67 0.0308 0.000 40 42 0.58197 40 43 0.36738 40 44 -0.12337 3 Singlet-A 8.0682 153.67 0.0337 0.000 39 42 -0.21028 41 42 -0.24077 41 43 0.61034 4 Singlet-A 8.1118 152.84 0.0756 0.000 38 42 0.47372 38 43 -0.17595 39 42 -0.40359 39 43 -0.11182 39 44 -0.10005 41 42 0.11002 41 43 -0.17087 5 Singlet-A 8.1508 152.11 0.0218 0.000 38 42 0.44339 38 43 -0.15308 39 42 0.45542 39 43 0.16246 39 44 0.11771 6 Singlet-A 8.2961 149.45 0.0120 0.000 40 42 -0.39581 40 43 0.52735 40 44 -0.20816 7 Singlet-A 8.6200 143.83 0.0132 0.000 39 42 -0.17890 39 43 0.19981 41 44 0.62140 8 Singlet-A 8.7651 141.45 0.0102 0.000 36 42 0.14298 37 42 0.31282 39 42 -0.15006 39 43 0.48362 39 44 0.13615 41 44 -0.27265 9 Singlet-A 8.8579 139.97 0.0043 0.000 37 42 0.17800 40 43 0.25261 40 44 0.58957 10 Singlet-A 8.8865 139.52 0.0120 0.000 36 42 0.23201 37 42 0.47462 38 42 -0.10486 38 43 -0.15799 39 42 0.11719 39 43 -0.33836 40 44 -0.17948 11 Singlet-A 8.9598 138.38 0.0017 0.000 36 42 0.58102 37 42 -0.31624 38 43 -0.11334 41 45 -0.14237 12 Singlet-A 8.9874 137.95 0.0095 0.000 36 42 0.12079 39 43 0.11804 41 45 0.63445 41 46 -0.12241 13 Singlet-A 9.1632 135.31 0.0078 0.000 35 42 -0.38671 35 43 -0.11218 36 42 0.13814 37 42 0.14153 38 42 0.17108 38 43 0.49281 14 Singlet-A 9.1819 135.03 0.0120 0.000 35 42 0.51538 35 43 0.13780 36 42 0.18333 38 42 0.10355 38 43 0.36607 15 Singlet-A 9.3282 132.91 0.0019 0.000 39 42 -0.10402 39 43 -0.20478 39 44 0.63218 39 46 0.10060 16 Singlet-A 9.4606 131.05 0.0199 0.000 33 42 -0.14179 34 42 0.28912 35 43 -0.14566 37 43 0.13824 40 44 -0.12583 40 45 0.54805 17 Singlet-A 9.4965 130.56 0.0044 0.000 34 42 0.48702 35 43 -0.12935 37 43 0.26610 40 45 -0.36965 18 Singlet-A 9.5411 129.95 0.0140 0.000 33 42 -0.31924 34 42 -0.30115 36 43 0.43067 37 43 0.28888 39 44 -0.10538 19 Singlet-A 9.5515 129.81 0.0176 0.000 33 42 0.23975 34 42 -0.13186 35 43 0.21977 36 43 -0.23562 37 43 0.54288 20 Singlet-A 9.6158 128.94 0.0356 0.000 33 42 0.43381 34 42 0.16103 35 43 0.18016 36 43 0.47578 PT2030.100S Fri Apr 21 22:38:56 2023 -24.65936 -24.65604 -24.65417 -19.18880 -19.17340 -19.15338 -19.14427 -19.13032 -6.88047 -1.21611 -1.17337 -1.17127 -1.08834 -1.06118 -1.04384 -1.03452 -1.01587 -0.62170 -0.60412 -0.58153 -0.56399 -0.56293 -0.54505 -0.53281 -0.51975 -0.50974 -0.45477 -0.43958 -0.43546 -0.43145 -0.42392 -0.41715 -0.40589 -0.40154 -0.38784 -0.38244 -0.38100 -0.36410 -0.35355 -0.33768 -0.32524 -0.02319 -0.00253 0.02044 0.03463 0.05466 0.07108 0.07335 0.09568 0.10564 0.12356 0.12655 0.13176 0.14236 0.15025 0.15143 0.15995 0.16632 0.17034 0.17243 0.18053 0.19342 0.19778 0.21019 0.21604 0.22543 0.22798 0.24126 0.24656 0.25476 0.26582 0.27859 0.27983 0.28065 0.29461 0.30226 0.31373 0.32448 0.32845 0.33854 0.34727 0.35490 0.36741 0.37273 0.39216 0.40714 0.43130 0.45964 0.46422 0.48120 0.48943 0.49705 0.50649 0.51524 0.52158 0.54164 0.54927 0.56058 0.56718 0.58804 0.61735 0.63080 0.63835 0.66193 0.74315 0.89252 0.90351 0.93672 0.94882 0.96672 0.97094 0.97337 0.98686 0.99209 1.01247 1.01787 1.02872 1.05649 1.06285 1.09130 1.10257 1.14116 1.20809 1.24176 1.24531 1.25286 1.26828 1.28928 1.30655 1.31482 1.33322 1.35293 1.35859 1.36814 1.37389 1.38437 1.38952 1.40662 1.42217 1.42978 1.44594 1.45098 1.46614 1.48922 1.49250 1.50969 1.55342 1.57145 1.59004 1.59718 1.61960 1.64981 1.68275 1.70476 1.72704 1.75543 1.80264 1.89267 1.94178 1.95372 1.97574 2.00468 2.01875 2.03459 2.06420 2.07014 2.09714 2.19060 2.20256 2.25949 2.26674 2.30604 2.35813 2.38944 2.39632 2.45402 2.46819 2.54896 2.59709 2.63758 2.67213 2.70368 2.74148 2.76144 2.82238 3.06761 3.07346 3.10365 3.11508 3.13022 3.14225 3.16671 3.19668 3.20134 3.25878 3.27590 3.30010 3.30194 3.33124 3.41804 3.63124 3.65653 3.68821 3.70878 3.73441 3.77349 3.79111 3.79408 3.81255 3.81730 3.83296 3.84503 3.86999 3.87377 3.89529 3.89618 3.91465 3.95736 3.97543 4.07215 4.24366 4.26118 4.36565 4.63340 4.65147 4.94864 4.95701 4.96761 5.00785 5.04457 5.31135 5.33570 5.36520 5.40460 5.44271 5.58525 5.62076 5.62688 5.64517 5.74148 6.28630 6.31265 6.35910 6.36911 6.42373 6.43394 6.48586 6.60607 6.65072 14.52800 49.83133 49.85822 49.87262 49.91608 49.93796 66.82019 66.82554 66.83812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.495327 -0.679435 0.396671 -0.621367 0.303709 0.272154 0.286538 -0.872999 0.586260 -0.601677 0.271991 0.363996 -0.565689 0.281788 0.290832 0.860057 -0.368269 -0.337363 -0.362523 -0.00000 1.3221 0.0542 4.0877 4.2965 -49.1393 -53.4673 -52.2754 6.1971 3.7072 1.9713 2.4880 -1.8399 -0.6480 6.1971 3.7072 1.9713 42.4341 -19.8077 7.2366 -18.1412 -28.2021 38.6767 11.5149 4.7044 20.4406 2.3560 -1268.0529 -495.2308 -272.0365 34.4524 50.9518 37.1473 7.9551 31.0143 9.2496 -273.2977 -222.9464 -105.0200 4.9408 -33.0649 16.4623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0666068 RMSD=3.584e-09 PG=C01 [X(B1F3H10O5)] 0 2.087206246 -0.0591586225 -0.3610481152 0 0.461885989 2.425374859 0.6237709595 0 -0.5075124092 2.4642904001 0.381065907 0 -2.4681091765 0.2365923807 1.8414002895 0 -1.7788588516 -0.367547392 1.5180216965 0 0.5071522788 2.4922098416 1.5827037675 0 -3.2296767721 -0.3089948981 2.0573787988 0 1.2031167872 0.3318153198 -0.5781682105 0 0.9743059665 1.1779422224 -0.0386696359 0 -2.07152402 2.1613956299 -0.0942788091 0 -1.9881698955 1.5873085586 -0.8677064934 0 -2.4223111299 1.5677937708 0.6005361721 0 3.281291024 -1.271715813 -0.3127119282 0 3.6646851438 -1.6430204344 0.4880555162 0 2.7288716734 -1.9661609593 -0.7020187555 0 0.1080377766 -0.743881048 -0.6491596679 0 -0.2949630102 -1.0351082294 0.6724885033 0 -0.9417561463 -0.2151018916 -1.3769198877 0 0.7011036483 -1.8528256017 -1.2375798851 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:2.0872,-.0592,-.361;.4619,2.4254,.6238;-.5075,2.4643,.3811;-2.4681,.2366,1.8414;-1.7789,-.3675,1.518;.5072,2.4922,1.5827;-3.2297,-.309,2.0574;1.2031,.3318,-.5782;.9743,1.1779,-.0387;-2.0715,2.1614,-.0943;-1.9882,1.5873,-.8677;-2.4223,1.5678,.6005;3.2813,-1.2717,-.3127;3.6647,-1.643,.4881;2.7289,-1.9662,-.702;.108,-.7439,-.6492;-.295,-1.0351,.6725;-.9418,-.2151,-1.3769;.7011,-1.8528,-1.2376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF48 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 563.0716679515 19 19 19 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) -0.0181472692 0.000000 3.128009 0.000000 3.694739 1.000077 0.000000 5.068446 3.854642 3.307439 0.000000 4.309578 3.690669 3.305797 0.971918 0.000000 3.575503 0.962324 1.572977 3.742581 3.661727 0.000000 5.846405 4.812447 4.232176 0.961404 1.548937 4.694247 0.000000 0.990765 2.525287 2.897211 4.397872 3.711509 3.133854 5.196769 0.000000 1.694961 1.502495 2.006653 4.033736 3.520191 2.138781 4.927258 1.029244 0.000000 4.721977 2.646403 1.662477 2.758442 3.013423 3.093749 3.474734 3.782167 3.201149 0.000000 4.424505 2.988249 2.126235 3.064969 3.091435 3.612477 3.700463 3.441570 3.103409 0.966806 0.000000 4.889516 3.009083 2.125636 1.820423 2.236371 3.225051 2.509296 4.007582 3.478157 0.978868 1.531207 0.000000 1.702489 4.742839 5.366014 6.322246 5.456576 5.045353 6.995489 2.638292 3.376108 6.362908 6.020736 6.436452 0.000000 2.391241 5.179593 5.855654 6.555582 5.685053 5.316803 7.195459 3.331085 3.933626 6.907734 6.650405 6.882841 0.962334 0.000000 2.040748 5.116887 5.592509 6.191099 5.272929 5.480243 6.772354 2.761152 3.661136 6.360021 5.908052 6.381236 0.969010 1.548045 0.000000 2.113992 3.433620 3.425293 3.714936 2.898048 3.951302 4.319122 1.536672 2.194658 3.674101 3.142657 3.648047 3.234400 3.840762 2.892323 0.000000 2.774059 3.542617 3.517939 2.775994 1.833715 3.730128 3.325313 2.382617 2.648468 3.736541 3.480836 3.362423 3.717014 4.010285 3.449595 1.412082 0.000000 3.198582 3.597929 3.233918 3.590455 3.017394 4.264768 4.127688 2.353211 2.720805 2.927334 2.145452 3.046489 4.481417 5.170724 4.122524 1.382501 2.300180 0.000000 2.430397 4.671708 4.766367 4.887709 3.993696 5.183720 5.356417 2.336557 3.270715 5.010846 4.382182 4.983475 2.801863 3.435790 2.100360 1.388425 2.304164 2.323907 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.839,1.058,.1197;-1.0409,2.2721,.2481;-1.7791,1.7464,-.1748;-2.5923,-1.09,1.3194;-1.6317,-1.2268,1.2627;-1.2985,2.4184,1.1637;-2.9806,-1.9515,1.4965;.9786,.8727,-.3353;.205,1.4815,-.0346;-2.756,.5901,-.8622;-2.1792,.109,-1.4709;-2.9166,-.0489,-.1383;3.4255,.7255,.6403;3.7132,.6875,1.5578;3.4477,-.1837,.306;.6758,-.6329,-.387;.1453,-1.0081,.8668;-.2526,-.8318,-1.3919;1.8944,-1.259,-.612; 1.5265599 0.7199321 0.6351272 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= 441 RedAO= T EigKep= 5.25D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070572106555 -707.106252666823 -0.035680560269 -707.106448383108 -0.000195716284 -707.106728024933 -0.000279641825 -707.106745446591 -0.000017421658 -707.106746485856 -0.000001039265 -707.106746561938 -0.000000076082 -707.106746572798 -0.000000010860 -707.106746572846 -0.000000000048 -707.106746572937 -0.000000000092 -707.106746573 10 7.048243798520e+02 -2.804727627472e+03 8.297429803651e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT895.400S Fri Apr 21 22:40:48 2023 -24.65545 -24.65317 -24.65085 -19.18542 -19.17192 -19.15226 -19.14214 -19.12948 -6.86840 -1.21063 -1.16870 -1.16639 -1.08456 -1.05814 -1.04127 -1.03114 -1.01335 -0.61788 -0.59926 -0.57838 -0.56093 -0.55970 -0.54152 -0.52951 -0.51521 -0.50559 -0.45327 -0.43849 -0.43334 -0.42875 -0.42217 -0.41555 -0.40423 -0.39941 -0.38710 -0.38047 -0.37921 -0.36312 -0.35279 -0.33627 -0.32505 -0.02252 -0.00218 0.01996 0.03409 0.05405 0.06978 0.07299 0.09415 0.10395 0.12133 0.12345 0.12966 0.14099 0.14628 0.15014 0.15717 0.16378 0.16893 0.16995 0.17701 0.18766 0.19567 0.20570 0.21170 0.21888 0.22189 0.23793 0.24067 0.24350 0.25993 0.26925 0.27382 0.27877 0.28261 0.29735 0.30358 0.31066 0.31551 0.32592 0.33618 0.34842 0.35499 0.36903 0.38087 0.39216 0.40271 0.41917 0.43316 0.43861 0.45227 0.46269 0.47119 0.47707 0.48334 0.49897 0.50309 0.51232 0.51777 0.52700 0.54678 0.55485 0.56519 0.59016 0.59620 0.61089 0.62557 0.63951 0.64205 0.65369 0.66322 0.69135 0.70256 0.70514 0.72101 0.74157 0.75360 0.78865 0.79374 0.80907 0.82344 0.83210 0.84752 0.85396 0.85579 0.87857 0.88347 0.91020 0.92932 0.93985 0.94399 0.95661 0.96383 0.97619 1.00085 1.01141 1.01312 1.01889 1.02936 1.03510 1.04947 1.05994 1.07053 1.08853 1.09400 1.10224 1.11468 1.13090 1.13561 1.14776 1.16761 1.18149 1.19471 1.20241 1.22320 1.22815 1.24074 1.25578 1.26056 1.27427 1.27519 1.28482 1.30262 1.31101 1.31390 1.33486 1.34845 1.35342 1.36604 1.37330 1.38601 1.39930 1.41441 1.42796 1.43275 1.44410 1.45143 1.47873 1.48856 1.49745 1.51644 1.53069 1.53973 1.55373 1.56767 1.57423 1.59957 1.61754 1.61848 1.63417 1.65180 1.66802 1.68507 1.69220 1.70770 1.74663 1.74930 1.79532 1.81747 1.82802 1.85084 1.87787 1.89869 1.91944 1.93437 2.00252 2.02533 2.05356 2.10615 2.14470 2.17916 2.22764 2.25840 2.28960 2.31339 2.32646 2.35024 2.51193 2.55741 2.58598 2.59243 2.66658 2.70878 2.71449 2.72315 2.73021 2.75386 2.76385 2.78818 2.82417 2.89312 2.90044 2.96576 2.98280 3.06957 3.09633 3.11787 3.15396 3.17013 3.21762 3.24341 3.26758 3.30323 3.31531 3.32933 3.34045 3.35146 3.36440 3.38716 3.39034 3.41848 3.43217 3.45118 3.47162 3.48219 3.48870 3.50731 3.54897 3.56030 3.60436 3.65554 3.66600 3.72744 3.75988 3.81649 3.85807 3.96655 3.99294 3.99926 4.04751 4.07548 4.09053 4.10803 4.12535 4.14554 4.19939 4.23509 4.24145 4.26306 4.31880 4.33367 4.46971 4.55051 4.61165 4.61892 4.63126 4.64899 4.66499 4.67148 4.67670 4.69345 4.70202 4.72228 4.74510 4.74827 4.77382 4.78097 4.81221 4.82359 4.83294 4.85404 4.90142 4.94088 4.95276 4.95590 4.98121 5.01348 5.01476 5.03831 5.04675 5.06735 5.08156 5.09795 5.11777 5.14465 5.15208 5.17328 5.18233 5.20495 5.22124 5.24579 5.25782 5.27422 5.28279 5.29835 5.32705 5.34786 5.36696 5.38735 5.40728 5.43312 5.44192 5.45526 5.48926 5.50594 5.53425 5.55059 5.57656 5.59457 5.60894 5.61356 5.64316 5.66847 5.70712 5.72636 5.74121 5.76278 5.77006 5.77427 5.86159 5.90692 6.07498 6.39512 6.44053 6.47737 6.52586 6.54434 6.55913 6.63954 6.64406 6.64457 6.65754 6.67335 6.70097 6.71528 6.75244 6.77252 6.78418 6.87288 6.89481 6.90422 6.92103 6.93680 6.97647 6.99095 7.00084 7.00596 7.04301 7.05174 7.06103 7.09971 7.13851 7.17845 7.23917 7.32150 7.35151 7.43930 7.45267 7.48483 7.63214 8.00420 8.02545 14.32003 14.34284 14.36023 14.37198 14.38611 14.38869 14.40308 14.41887 14.42173 14.43264 14.43787 14.45014 14.46118 14.46786 14.58235 14.63461 14.65274 14.65766 14.67822 14.79136 14.92407 15.01286 15.03633 15.06915 15.08266 16.00306 19.33461 19.34157 19.35502 19.36009 19.38287 19.38975 19.39258 19.43186 19.44889 19.45528 19.49594 19.55535 19.59005 19.60298 19.62403 49.96397 49.99116 50.01021 50.04046 50.07914 66.98327 67.06611 67.07883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.466052 -0.701044 0.452072 -0.622855 0.352313 0.227083 0.242533 -1.006109 0.640106 -0.623099 0.271583 0.372639 -0.546374 0.231141 0.311554 1.143910 -0.416569 -0.341355 -0.453579 -0.00000 1.2577 0.2971 3.8908 4.0998 -48.4086 -52.8948 -51.9557 5.9877 3.4993 1.8845 2.6778 -1.8084 -0.8694 5.9877 3.4993 1.8845 39.6832 -18.1534 6.8884 -17.1091 -25.5836 37.3259 10.8697 4.7906 19.4326 2.6747 -1255.5686 -490.3525 -271.2227 35.7644 47.7553 35.6394 7.6736 30.2719 9.6318 -270.8353 -221.7498 -105.2167 4.1352 -31.6291 15.4755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-123 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1067466 RMSD=2.641e-09 Dipole=0.7522782,-0.4780928,1.3443195 Quadrupole=5.9578117,-4.1698306,-1.7879811,-0.3973932,1.6285813,-0.8908515 PG=C01 [X(B1F3H10O5)] 0 2.087206246 -0.0591586225 -0.3610481152 0 0.461885989 2.425374859 0.6237709595 0 -0.5075124092 2.4642904001 0.381065907 0 -2.4681091765 0.2365923807 1.8414002895 0 -1.7788588516 -0.367547392 1.5180216965 0 0.5071522788 2.4922098416 1.5827037675 0 -3.2296767721 -0.3089948981 2.0573787988 0 1.2031167872 0.3318153198 -0.5781682105 0 0.9743059665 1.1779422224 -0.0386696359 0 -2.07152402 2.1613956299 -0.0942788091 0 -1.9881698955 1.5873085586 -0.8677064934 0 -2.4223111299 1.5677937708 0.6005361721 0 3.281291024 -1.271715813 -0.3127119282 0 3.6646851438 -1.6430204344 0.4880555162 0 2.7288716734 -1.9661609593 -0.7020187555 0 0.1080377766 -0.743881048 -0.6491596679 0 -0.2949630102 -1.0351082294 0.6724885033 0 -0.9417561463 -0.2151018916 -1.3769198877 0 0.7011036483 -1.8528256017 -1.2375798851