Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 5H2O-BF3/ CONF62 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:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3157,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070928/Gau-7857.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070928/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF62/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/ CONF62 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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 9 16 11 12 14 15 17 18 19 0.994 1.6716 0.9601 0.9982 1.4524 0.9611 0.9659 1.6977 1.6136 1.0384 1.5369 0.962 0.9623 0.9581 0.986 1.3679 1.39 1.3932 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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 162.2804 106.5403 109.3027 112.9213 103.0842 106.8087 105.1031 111.914 110.7309 118.3447 103.6208 102.4729 104.894 120.1512 109.0944 106.6821 107.0796 106.0507 108.3142 113.0972 110.8451 111.1452 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 A23 A24 A25 A26 A27 A28 2 2 4 2 2 4 6 9 15 6 9 15 13 8 13 13 8 13 12 4 1 12 4 1 -1 -1 -1 -2 -2 -2 177.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.658 173.5321 174.3732 182.497 183.1802 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 10 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 9 16 11 12 1 16 1 16 14 15 14 15 6 14 6 14 17 18 19 17 18 19 12 -139.0164 -4.6345 -57.5519 51.381 -144.5711 83.3285 97.1245 -34.9758 37.3113 -85.1143 155.4339 33.0083 -91.1983 138.6746 16.8483 -113.2788 65.98 -172.9934 -53.612 -162.9039 -41.8773 77.5041 107.1215 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 404 267 556.5339786028 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= 2.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 58 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00102 0.00137 0.00198 0.00430 0.00993 0.01071 0.01315 0.01585 0.01753 0.02112 0.02359 0.02862 0.03431 0.04352 0.04564 0.04954 0.05381 0.05767 0.06303 0.07486 0.08879 0.10000 0.10414 0.11038 0.12165 0.12701 0.13496 0.13685 0.14421 0.17165 0.22262 0.23496 0.24896 0.26239 0.36166 0.37947 0.39506 0.40848 0.47571 0.49352 0.50419 0.50750 0.53681 0.54954 0.55228 0.55718 0.56735 0.58867 0.69085 3.12062 -2.50870693e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87366 3.24069 1.81857 1.87859 2.84349 1.83566 1.82244 3.25363 3.13188 1.94215 2.91195 1.81996 1.82978 1.81603 1.86677 2.58692 2.60653 2.71327 2.72083 1.85935 1.99959 1.99185 1.80178 1.85732 1.89816 1.93560 1.90140 2.01462 2.06443 1.69547 1.85150 2.17757 1.94349 1.87359 1.87685 1.86933 1.85081 2.01469 1.92014 1.92356 3.10417 3.16349 2.98572 3.03987 3.12839 3.22012 -1.99406 0.24170 -1.79409 0.17136 -2.51374 1.59438 1.61123 -0.56384 2.10184 -1.89321 -1.99474 0.29340 -0.68817 1.73280 1.21158 -2.65062 1.21955 -2.88819 -0.83418 -2.87309 -0.69764 1.35637 1.87769 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -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 0.00001 -0.00011 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00006 0.00000 0.00007 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00017 0.00004 0.00003 0.00024 0.00017 -0.00001 -0.00000 -0.00004 0.00024 0.00004 0.00004 -0.00018 -0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00009 0.00003 0.00004 0.00017 0.00010 -0.00058 -0.00042 -0.00048 -0.00045 -0.00040 -0.00037 0.00049 0.00023 0.00034 0.00008 0.00048 0.00019 0.00068 0.00038 0.00020 0.00020 0.00020 0.00015 0.00015 0.00015 0.00019 -0.00001 0.00000 0.00000 -0.00000 0.00007 0.00001 0.00000 -0.00014 0.00005 -0.00001 0.00003 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00004 -0.00004 0.00005 0.00001 0.00002 0.00017 0.00014 -0.00001 -0.00003 0.00004 0.00012 -0.00007 0.00000 -0.00008 -0.00014 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 0.00011 0.00005 -0.00003 -0.00004 -0.00010 0.00014 -0.00019 -0.00017 0.00021 0.00021 0.00011 0.00015 0.00008 0.00011 -0.00024 -0.00050 -0.00021 -0.00047 0.00029 0.00007 0.00042 0.00019 0.00008 0.00008 0.00010 0.00007 0.00008 0.00009 -0.00003 0.00000 -0.00011 -0.00000 -0.00002 0.00008 0.00001 -0.00001 -0.00014 0.00011 -0.00001 0.00010 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 0.00009 -0.00001 -0.00012 0.00005 0.00005 0.00041 0.00031 -0.00002 -0.00003 -0.00000 0.00037 -0.00003 0.00004 -0.00026 -0.00017 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00008 0.00005 -0.00004 0.00005 -0.00007 0.00019 -0.00002 -0.00007 -0.00036 -0.00020 -0.00037 -0.00030 -0.00033 -0.00026 0.00025 -0.00027 0.00014 -0.00038 0.00077 0.00025 0.00109 0.00057 0.00028 0.00029 0.00030 0.00022 0.00023 0.00024 0.00016 1.87366 3.24058 1.81857 1.87857 2.84357 1.83567 1.82242 3.25349 3.13199 1.94214 2.91204 1.81996 1.82978 1.81603 1.86677 2.58691 2.60649 2.71325 2.72092 1.85934 1.99947 1.99190 1.80183 1.85773 1.89846 1.93557 1.90137 2.01462 2.06479 1.69544 1.85154 2.17731 1.94332 1.87356 1.87684 1.86933 1.85077 2.01471 1.92014 1.92360 3.10426 3.16354 2.98568 3.03991 3.12832 3.22030 -1.99408 0.24164 -1.79445 0.17116 -2.51411 1.59408 1.61090 -0.56410 2.10209 -1.89348 -1.99460 0.29302 -0.68740 1.73305 1.21268 -2.65005 1.21983 -2.88790 -0.83388 -2.87287 -0.69742 1.35661 1.87785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.001206 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.245088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 9 16 11 12 14 15 17 18 19 0.9915 1.7149 0.9623 0.9941 1.5047 0.9714 0.9644 1.7217 1.6573 1.0277 1.5409 0.9631 0.9683 0.961 0.9879 1.3689 1.3793 1.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.892 106.5329 114.5679 114.1244 103.2344 106.4167 108.7564 110.9014 108.9422 115.4295 118.283 97.1434 106.0834 124.7655 111.3537 107.349 107.5358 107.1049 106.0435 115.4334 110.0158 110.212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 2 2 4 2 2 6 9 15 6 9 13 8 13 13 8 12 4 1 12 4 -1 -1 -1 -2 -2 177.856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2544 171.0691 174.1715 179.2436 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 16 11 12 1 16 1 16 14 15 14 15 6 14 6 14 17 18 19 17 18 19 -114.251 13.8485 -102.7935 9.8183 -144.0265 91.3513 92.3166 -32.3057 120.4264 -108.4728 -114.29 16.8108 -39.4295 99.2823 69.4186 -151.8696 69.8749 -165.4811 -47.795 -164.6161 -39.9721 77.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0174998776 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:-.2388,1.444,-1.362;1.9649,1.3648,.6959;2.79,.898,.5445;-.2148,-1.6447,2.4636;-1.1277,-1.395,2.2963;1.6696,1.1277,1.6194;.1167,-1.8641,1.5834;.3554,.6976,-1.083;1.0023,.9811,-.3218;-1.5819,2.3158,-1.8422;-1.8603,1.8757,-2.651;-2.2386,2.0644,-1.1852;1.1111,.61,3.042;1.7161,.4527,3.7681;.6086,-.2274,2.9059;-.4469,-.6021,-.9125;-.9053,-.9567,-2.1516;.4351,-1.53,-.3712;-1.5075,-.3511,-.0446; 0.000000 3.016247 0.000000 3.620315 0.960080 0.000000 4.916910 4.114981 4.379188 0.000000 4.715256 4.443239 4.865758 0.961113 0.000000 3.554026 0.998158 1.569622 3.456808 3.827147 0.000000 4.443517 3.824819 3.981815 0.965889 1.508972 3.370952 0.000000 0.994006 2.489989 2.935285 4.288386 4.242520 3.035627 3.705240 0.000000 1.684262 1.452419 1.988256 4.016836 4.127699 2.057934 3.536832 1.038389 0.000000 1.671610 4.463788 5.178734 6.007810 5.577034 4.895495 5.664834 2.635878 3.281875 0.000000 2.115930 5.108346 5.726490 6.423454 5.975866 5.590751 5.985378 2.959091 3.797405 0.962015 0.000000 2.101222 4.657985 5.444149 5.582740 5.032177 4.900694 5.352129 2.933845 3.524522 0.962297 1.525575 0.000000 4.681170 2.608218 3.023132 2.678817 3.096519 1.613563 3.039324 4.194570 3.385969 5.832391 6.545393 5.586133 0.000000 5.578776 3.214383 3.426886 3.135163 3.696981 2.252689 3.563559 5.044288 4.185239 6.769240 7.484733 6.540043 0.958114 0.000000 4.661164 3.042783 3.406053 1.697713 2.179374 2.148670 2.160947 4.102536 3.468916 5.814589 6.434108 5.485937 0.986035 1.559693 0.000000 2.105138 3.503195 3.853627 3.541057 3.374737 3.725858 2.852987 1.536888 2.226129 3.265901 3.340609 3.224054 4.419772 5.263008 3.979216 0.000000 2.613592 4.662176 4.935987 4.717001 4.474972 5.019475 3.977108 2.338418 3.277556 3.355977 3.030540 3.440738 5.787367 6.625788 5.329287 1.367934 0.000000 3.206315 3.443710 3.504158 2.910658 3.094605 3.542575 2.008312 2.339946 2.574876 4.584961 4.697402 4.553140 4.084919 4.765117 3.530731 1.389976 2.301104 0.000000 2.562712 3.943388 4.513963 3.104121 2.591125 3.879378 2.752692 2.376712 2.854989 3.216991 3.446278 2.769526 4.160279 5.057132 3.632954 1.393222 2.273470 2.295704 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:-1.5902,1.2313,-.0395;1.1882,1.9781,-.9453;1.4828,1.8515,-1.8503;2.3489,-1.6254,.6675;1.7705,-1.7331,1.4275;1.9249,1.6485,-.3579;1.7437,-1.7061,-.081;-.963,.7595,-.6495;-.0598,1.2636,-.7422;-2.7351,1.541,1.1384;-3.4977,1.0286,.8533;-2.3863,1.0638,1.8978;3.0417,.9609,.5821;3.9708,1.0402,.3622;2.8501,-.0033,.658;-.9302,-.7452,-.3387;-2.1664,-1.2455,-.6434;.0832,-1.2785,-1.1265;-.6506,-.9063,1.0167; 1.3126079 0.7490712 0.6135337 -24.64893 -24.64414 -24.63468 -19.17785 -19.17453 -19.15691 -19.14818 -19.14614 -6.86271 -1.20601 -1.16306 -1.15607 -1.08127 -1.06562 -1.05111 -1.04152 -1.02768 -0.60518 -0.59118 -0.58484 -0.57488 -0.56084 -0.55447 -0.53202 -0.50664 -0.50011 -0.46111 -0.44680 -0.43689 -0.42746 -0.41492 -0.40654 -0.40018 -0.39222 -0.38423 -0.37350 -0.36852 -0.36237 -0.35397 -0.34432 -0.34064 -0.02418 -0.00605 0.01895 0.03618 0.04721 0.07104 0.08106 0.08406 0.10358 0.11720 0.12515 0.12635 0.13759 0.14190 0.14886 0.15186 0.15537 0.16925 0.17719 0.18834 0.19079 0.20765 0.20847 0.22417 0.23914 0.24266 0.24482 0.24939 0.25537 0.26950 0.27068 0.27786 0.28773 0.29134 0.29974 0.31146 0.31419 0.32733 0.33707 0.34493 0.35771 0.36532 0.37214 0.39286 0.39867 0.41347 0.44520 0.46755 0.47690 0.48604 0.49309 0.49995 0.50863 0.52412 0.54428 0.55479 0.56130 0.57401 0.57819 0.60622 0.61664 0.64462 0.66648 0.74466 0.88505 0.90910 0.92604 0.93397 0.94578 0.95366 0.96597 0.98503 1.00264 1.01942 1.02617 1.03463 1.05488 1.06670 1.08749 1.09643 1.16972 1.22786 1.23505 1.23786 1.25220 1.27608 1.27938 1.28712 1.29848 1.32262 1.34305 1.35000 1.35811 1.36765 1.38993 1.39828 1.40256 1.41967 1.44048 1.45274 1.46153 1.47409 1.49041 1.49973 1.52040 1.54208 1.56475 1.58897 1.61224 1.63616 1.65978 1.68164 1.71741 1.72932 1.75589 1.79964 1.87773 1.94073 1.97080 1.98338 2.00545 2.01095 2.02108 2.02798 2.04145 2.12641 2.15972 2.25493 2.26782 2.28264 2.31242 2.35163 2.36082 2.39405 2.47520 2.53550 2.55754 2.61751 2.65243 2.67131 2.71225 2.74041 2.77988 2.84844 3.06187 3.08285 3.08952 3.09628 3.10941 3.15483 3.17152 3.19424 3.23789 3.25603 3.28286 3.28695 3.29003 3.32921 3.43441 3.60317 3.64694 3.67740 3.72051 3.77862 3.77935 3.80090 3.80725 3.81400 3.82900 3.84156 3.84230 3.87058 3.87646 3.89104 3.89870 3.90893 3.97654 3.99248 4.09730 4.27329 4.29068 4.39602 4.64173 4.66142 4.93946 4.97653 4.98716 5.00045 5.05105 5.30060 5.34931 5.38026 5.40161 5.47299 5.56692 5.59286 5.65402 5.67057 5.80338 6.30780 6.32289 6.36047 6.38498 6.40974 6.46512 6.47168 6.58233 6.63840 14.56088 49.83846 49.85964 49.88559 49.90783 49.93873 66.83164 66.84045 66.85348 1-A. 1.4385 2.2849 0.7573 2.8043 -41.4052 -62.6414 -49.9212 0.2304 -8.5430 -5.3867 9.9174 -11.3188 1.4014 0.2304 -8.5430 -5.3867 9.4374 -18.4899 3.0191 6.3025 26.1265 3.3283 1.1753 4.3764 -3.9721 -3.9289 -905.5808 -665.9067 -239.1539 74.9621 -63.6452 30.0816 -15.3433 -33.2011 -23.1592 -359.8509 -239.0071 -140.8571 -20.9914 -0.7232 0.0783 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; 0.000000 3.022307 0.000000 3.699803 0.962345 0.000000 4.730252 4.185089 4.655228 0.000000 3.983666 4.036106 4.625632 0.971389 0.000000 3.544780 0.994106 1.568065 3.515579 3.525821 0.000000 4.914081 4.309311 4.612548 0.964391 1.517425 3.745837 0.000000 0.991498 2.532254 3.061714 4.274178 3.633978 3.080888 4.298867 0.000000 1.663250 1.504713 2.096279 4.038421 3.580831 2.115459 4.104688 1.027740 0.000000 1.714899 4.395990 5.208027 5.383990 4.509143 4.731113 5.773430 2.651032 3.242165 0.000000 2.330996 5.220657 5.975161 6.164271 5.251154 5.626733 6.496914 3.240175 3.975410 0.963082 0.000000 2.071573 4.556356 5.394330 4.734834 3.813519 4.719715 5.162246 2.798153 3.397623 0.968278 1.543301 0.000000 4.712389 2.647974 3.058256 2.700056 3.081133 1.657318 3.123290 4.289681 3.489518 5.611882 6.548318 5.350633 0.000000 5.276353 3.314685 3.788983 3.195022 3.585164 2.342345 3.784810 4.992283 4.203584 5.960414 6.917697 5.690172 0.961001 0.000000 4.633779 3.117314 3.574853 1.721747 2.203036 2.216943 2.227617 4.187358 3.569176 5.453371 6.357887 5.038195 0.987854 1.570204 0.000000 2.085537 3.498820 3.976043 3.459920 2.729783 3.711146 3.350703 1.540935 2.188789 3.158776 3.650022 2.834098 4.433716 5.178136 3.990919 0.000000 2.630160 4.693914 5.103923 4.595751 3.813211 5.026413 4.406310 2.349390 3.261333 3.364138 3.491114 3.090315 5.801693 6.534585 5.327744 1.368939 0.000000 3.187014 3.425006 3.641762 2.996532 2.614449 3.499812 2.548912 2.351015 2.534998 4.461778 5.011422 4.125866 4.039748 4.910180 3.552225 1.379315 2.323429 0.000000 2.480054 3.880661 4.574711 2.810687 1.875033 3.803441 3.064061 2.378847 2.807205 2.859174 3.482624 2.173668 4.116229 4.667057 3.532529 1.435801 2.298050 2.309218 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:-1.4833,1.3477,-.0082;1.3249,1.9472,-.9509;1.6579,1.9955,-1.8525;1.9702,-1.7604,.8801;1.0474,-1.5305,1.0785;2.0349,1.5092,-.4102;1.9078,-2.2087,.0285;-.968,.8965,-.7251;-.0312,1.3087,-.8182;-2.2941,1.4679,1.4982;-3.2569,1.4475,1.5011;-2.0066,.6162,1.858;3.1522,.6266,.4379;3.6362,.9466,1.204;2.8064,-.2713,.6619;-1.0004,-.6249,-.4828;-2.2769,-1.0545,-.7277;-.024,-1.1837,-1.2809;-.676,-.813,.9031; 1.2803876 0.7630689 0.6610086 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= 2.49D-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 5.65963394e-01 8.98962236e-01 2.97947475e-01 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 0.001372850 -0.001553335 0.000479921 -0.000172016 0.001647578 0.000516986 0.003001365 -0.000656991 -0.000094468 0.001424764 0.001208906 0.002407224 -0.004202087 0.000284034 -0.000927519 0.000877565 0.000233890 -0.000061558 0.001379302 -0.001531664 -0.005354488 0.000545672 0.003143068 -0.000359900 -0.002482397 -0.001685192 -0.002311100 0.002232245 0.000922477 0.000237737 -0.001465390 -0.000694890 -0.003314078 -0.002826972 -0.000518635 0.002326619 -0.000414360 0.002192739 -0.000966109 0.001544557 0.000016608 0.003489580 -0.000882113 -0.002572136 0.000838138 0.002892336 0.000255068 -0.002573310 -0.002548838 -0.000267330 -0.007874514 0.004502505 -0.003319986 0.006139630 -0.004778988 0.002895790 0.007401207 0.007874514 0.002661094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067341977326 -707.067342870056 -0.000000892730 -707.067342871733 -0.000000001677 -707.067342879948 -0.000000008215 -707.067342880253 -0.000000000305 -707.067342880257 -0.000000000004 -707.067342880 6 7.049439755181e+02 -2.798458408321e+03 8.265071421615e+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) PT15617.100S Fri Apr 21 22:47:38 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 0.473357 -0.705850 0.270764 -0.549253 0.265236 0.460840 0.291139 -0.888694 0.588391 -0.547960 0.286668 0.285500 -0.707428 0.281752 0.423398 0.870456 -0.340565 -0.364710 -0.393041 -0.00000 -24.66001 -24.65058 -24.64259 -19.18617 -19.17148 -19.15439 -19.14106 -19.14062 -6.87426 -1.21126 -1.16883 -1.16439 -1.08633 -1.05932 -1.04556 -1.03460 -1.02082 -0.61206 -0.59608 -0.57896 -0.56960 -0.55518 -0.54990 -0.53713 -0.51204 -0.50363 -0.46301 -0.44399 -0.43904 -0.43017 -0.41902 -0.40599 -0.40042 -0.39478 -0.38461 -0.37799 -0.37629 -0.36380 -0.35263 -0.34103 -0.33363 -0.02158 -0.00102 0.02084 0.03435 0.05389 0.06619 0.07654 0.09845 0.10520 0.11174 0.12009 0.13232 0.13878 0.14161 0.15145 0.15720 0.16888 0.17096 0.17624 0.19135 0.20080 0.20356 0.21314 0.21927 0.22183 0.23312 0.24434 0.25782 0.26104 0.26318 0.27381 0.27974 0.28363 0.29009 0.29295 0.30477 0.31953 0.32840 0.34171 0.35028 0.35431 0.36004 0.37178 0.37757 0.39416 0.41561 0.43745 0.45789 0.47476 0.48807 0.49035 0.50114 0.51738 0.52352 0.53082 0.54917 0.57529 0.57794 0.59397 0.61885 0.62697 0.64210 0.65284 0.74613 0.89171 0.92019 0.92337 0.93688 0.95351 0.96185 0.97620 0.99789 1.01278 1.01516 1.03027 1.03485 1.05540 1.07473 1.07828 1.09393 1.14911 1.23071 1.24029 1.24717 1.26268 1.27097 1.27745 1.29693 1.31174 1.33012 1.33801 1.34818 1.35249 1.38378 1.38658 1.39591 1.41373 1.43153 1.44080 1.44241 1.45223 1.46029 1.47293 1.50982 1.52247 1.53561 1.55705 1.58795 1.59659 1.62873 1.67146 1.68713 1.70991 1.74040 1.74483 1.78825 1.83782 1.95080 1.98538 1.99160 2.00811 2.01299 2.02539 2.04146 2.06949 2.12898 2.17825 2.23653 2.26829 2.28109 2.30789 2.33677 2.35861 2.40507 2.45896 2.51479 2.54660 2.58486 2.60313 2.67907 2.70599 2.72546 2.73772 2.83041 3.06372 3.09174 3.09426 3.10485 3.11144 3.14921 3.17490 3.19762 3.22718 3.24901 3.27634 3.28896 3.29033 3.32656 3.40744 3.62345 3.65658 3.67448 3.72802 3.74881 3.77263 3.79365 3.80094 3.81605 3.82852 3.84027 3.84400 3.86143 3.87380 3.88292 3.89160 3.90768 3.95418 3.99131 4.07527 4.24978 4.26421 4.37394 4.62630 4.65113 4.95034 4.96316 4.97970 5.00692 5.05172 5.30177 5.33877 5.37155 5.40289 5.44463 5.58618 5.60539 5.64376 5.65681 5.74753 6.30411 6.31911 6.36039 6.37150 6.41084 6.44800 6.53812 6.57266 6.64458 14.53723 49.82808 49.86279 49.88544 49.90802 49.92867 66.81995 66.83531 66.84913 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 0.426632 -0.697528 0.274606 -0.565398 0.299477 0.442902 0.262050 -0.765545 0.558991 -0.554846 0.284304 0.286297 -0.716549 0.285870 0.430039 0.822002 -0.302817 -0.333959 -0.436527 -0.00000 2.49851814e-01 1.03277248e+00 5.14900540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6351 2.6250 1.3087 3.0012 -45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843 5.5233 -5.8165 0.2932 -2.0753 -6.3928 -1.4843 -20.7720 -14.3267 -2.1374 4.4427 30.6523 29.9366 7.1099 12.1085 -12.3515 6.7579 -989.0638 -595.0921 -317.8212 -21.4867 -25.6066 0.9048 0.9893 -23.4520 -21.2439 -269.1902 -191.5037 -157.1141 37.7690 -19.7958 34.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0673429 7.325E-9 7.504E-6 3.8649066,-3.6315732,-0.2333334,-3.0117624,3.361775,-3.0873094 C01 [X(B1F3H10O5)] 0.1111058 1.119747 0.3577564 -0.000008012 -0.000012941 0.000018763 -0.000004152 0.000005253 0.000000384 0.000002696 -0.000002973 0.000003932 0.000022835 0.000016293 -0.000003263 -0.000006798 -0.000003228 -0.000004565 0.000002185 -0.000000919 -0.000004415 -0.000007955 -0.000007370 -0.000000618 0.000003111 0.000009526 -0.000003168 0.000002000 -0.000001047 -0.000005162 0.000006781 0.000007346 -0.000013345 -0.000005353 0.000004040 0.000001759 0.000004719 -0.000004162 0.000002006 -0.000001390 0.000001166 0.000007677 0.000003881 -0.000001413 -0.000000739 -0.000012168 -0.000008470 -0.000000643 0.000009375 -0.000009026 0.000017006 -0.000005472 -0.000001155 -0.000011665 -0.000006487 0.000005620 -0.000002082 0.000000203 0.000003458 -0.000001862 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization 5H2O-BF3/ CONF62 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; Optimization 5H2O-BF3/ CONF62 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/CONF62/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 9 16 11 12 14 15 17 18 19 0.9915 1.7149 0.9623 0.9941 1.5047 0.9714 0.9644 1.7217 1.6573 1.0277 1.5409 0.9631 0.9683 0.961 0.9879 1.3689 1.3793 1.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.892 106.5329 114.5679 114.1244 103.2344 106.4167 108.7564 110.9014 108.9422 115.4295 118.283 97.1434 106.0834 124.7655 111.3537 107.349 107.5358 107.1049 106.0435 115.4334 110.0158 110.212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 2 2 4 2 2 4 6 9 15 6 9 15 13 8 13 13 8 13 12 4 1 12 4 1 -1 -1 -1 -2 -2 -2 177.856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2544 171.0691 174.1715 179.2436 184.4991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 10 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 9 16 11 12 1 16 1 16 14 15 14 15 6 14 6 14 17 18 19 17 18 19 12 -114.251 13.8485 -102.7935 9.8183 -144.0265 91.3513 92.3166 -32.3057 120.4264 -108.4728 -114.29 16.8108 -39.4295 99.2823 69.4186 -151.8696 69.8749 -165.4811 -47.795 -164.6161 -39.9721 77.7141 107.5836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00060 0.00066 0.00177 0.00278 0.00667 0.00711 0.00872 0.01023 0.01443 0.01560 0.01682 0.01826 0.02005 0.02109 0.02413 0.02545 0.02687 0.02889 0.03155 0.03809 0.04728 0.05071 0.06216 0.07074 0.07208 0.08219 0.09347 0.10173 0.10687 0.11855 0.12787 0.14260 0.18204 0.19738 0.24184 0.28708 0.33096 0.35990 0.37974 0.41873 0.43460 0.45504 0.45641 0.49841 0.51463 0.53285 0.53783 0.53929 0.54390 2.18594 Angle between quadratic step and forces= 77.50 degrees. 1 2 0.00075693 0.00000077 0.00000074 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87366 3.24069 1.81857 1.87859 2.84349 1.83566 1.82244 3.25363 3.13188 1.94215 2.91195 1.81996 1.82978 1.81603 1.86677 2.58692 2.60653 2.71327 2.72083 1.85935 1.99959 1.99185 1.80178 1.85732 1.89816 1.93560 1.90140 2.01462 2.06443 1.69547 1.85150 2.17757 1.94349 1.87359 1.87685 1.86933 1.85081 2.01469 1.92014 1.92356 3.10417 3.16349 2.98572 3.03987 3.12839 3.22012 -1.99406 0.24170 -1.79409 0.17136 -2.51374 1.59438 1.61123 -0.56384 2.10184 -1.89321 -1.99474 0.29340 -0.68817 1.73280 1.21158 -2.65062 1.21955 -2.88819 -0.83418 -2.87309 -0.69764 1.35637 1.87769 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00030 0.00001 -0.00001 0.00014 0.00003 -0.00002 -0.00063 0.00014 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00007 0.00046 -0.00008 -0.00000 -0.00004 0.00018 0.00056 0.00097 -0.00003 -0.00007 0.00010 0.00070 -0.00025 0.00004 0.00010 -0.00018 0.00007 -0.00000 0.00007 -0.00009 0.00004 -0.00004 0.00002 0.00005 0.00003 0.00011 -0.00006 -0.00021 0.00006 -0.00062 -0.00056 0.00004 0.00018 -0.00074 -0.00065 -0.00065 -0.00056 -0.00037 -0.00034 -0.00048 -0.00045 0.00148 0.00157 0.00229 0.00238 0.00049 0.00057 0.00058 0.00047 0.00055 0.00056 0.00005 -0.00000 -0.00030 0.00001 -0.00001 0.00014 0.00003 -0.00002 -0.00063 0.00014 -0.00003 0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00010 0.00007 0.00046 -0.00008 -0.00000 -0.00004 0.00018 0.00056 0.00097 -0.00003 -0.00007 0.00010 0.00070 -0.00025 0.00004 0.00010 -0.00018 0.00007 -0.00000 0.00007 -0.00009 0.00004 -0.00004 0.00002 0.00005 0.00003 0.00011 -0.00006 -0.00021 0.00006 -0.00062 -0.00056 0.00004 0.00018 -0.00074 -0.00065 -0.00065 -0.00056 -0.00037 -0.00034 -0.00048 -0.00045 0.00148 0.00157 0.00229 0.00238 0.00049 0.00057 0.00058 0.00047 0.00055 0.00056 0.00005 1.87366 3.24039 1.81858 1.87858 2.84363 1.83568 1.82241 3.25300 3.13202 1.94212 2.91198 1.81996 1.82979 1.81602 1.86681 2.58695 2.60643 2.71334 2.72128 1.85927 1.99958 1.99181 1.80196 1.85788 1.89913 1.93557 1.90133 2.01472 2.06513 1.69522 1.85155 2.17766 1.94331 1.87366 1.87685 1.86940 1.85072 2.01473 1.92010 1.92358 3.10422 3.16352 2.98583 3.03980 3.12818 3.22018 -1.99467 0.24114 -1.79405 0.17154 -2.51448 1.59373 1.61057 -0.56440 2.10147 -1.89354 -1.99522 0.29295 -0.68670 1.73437 1.21387 -2.64824 1.22004 -2.88762 -0.83360 -2.87262 -0.69709 1.35693 1.87774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.002897 0.000757 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.340232e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 559.9575920360 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) -0.0176442752 0.000000 3.022307 0.000000 3.699803 0.962345 0.000000 4.730252 4.185089 4.655228 0.000000 3.983666 4.036106 4.625632 0.971389 0.000000 3.544780 0.994106 1.568065 3.515579 3.525821 0.000000 4.914081 4.309311 4.612548 0.964391 1.517425 3.745837 0.000000 0.991498 2.532254 3.061714 4.274178 3.633978 3.080888 4.298867 0.000000 1.663250 1.504713 2.096279 4.038421 3.580831 2.115459 4.104688 1.027740 0.000000 1.714899 4.395990 5.208027 5.383990 4.509143 4.731113 5.773430 2.651032 3.242165 0.000000 2.330996 5.220657 5.975161 6.164271 5.251154 5.626733 6.496914 3.240175 3.975410 0.963082 0.000000 2.071573 4.556356 5.394330 4.734834 3.813519 4.719715 5.162246 2.798153 3.397623 0.968278 1.543301 0.000000 4.712389 2.647974 3.058256 2.700056 3.081133 1.657318 3.123290 4.289681 3.489518 5.611882 6.548318 5.350633 0.000000 5.276353 3.314685 3.788983 3.195022 3.585164 2.342345 3.784810 4.992283 4.203584 5.960414 6.917697 5.690172 0.961001 0.000000 4.633779 3.117314 3.574853 1.721747 2.203036 2.216943 2.227617 4.187358 3.569176 5.453371 6.357887 5.038195 0.987854 1.570204 0.000000 2.085537 3.498820 3.976043 3.459920 2.729783 3.711146 3.350703 1.540935 2.188789 3.158776 3.650022 2.834098 4.433716 5.178136 3.990919 0.000000 2.630160 4.693914 5.103923 4.595751 3.813211 5.026413 4.406310 2.349390 3.261333 3.364138 3.491114 3.090315 5.801693 6.534585 5.327744 1.368939 0.000000 3.187014 3.425006 3.641762 2.996532 2.614449 3.499812 2.548912 2.351015 2.534998 4.461778 5.011422 4.125866 4.039748 4.910180 3.552225 1.379315 2.323429 0.000000 2.480054 3.880661 4.574711 2.810687 1.875033 3.803441 3.064061 2.378847 2.807205 2.859174 3.482624 2.173668 4.116229 4.667057 3.532529 1.435801 2.298050 2.309218 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:-1.4833,1.3477,-.0082;1.3249,1.9472,-.9509;1.6579,1.9955,-1.8525;1.9702,-1.7604,.8801;1.0474,-1.5305,1.0785;2.0349,1.5092,-.4102;1.9078,-2.2087,.0285;-.968,.8965,-.7251;-.0312,1.3087,-.8182;-2.2941,1.4679,1.4982;-3.2569,1.4475,1.5011;-2.0066,.6162,1.858;3.1522,.6266,.4379;3.6362,.9466,1.204;2.8064,-.2713,.6619;-1.0004,-.6249,-.4828;-2.2769,-1.0545,-.7277;-.024,-1.1837,-1.2809;-.676,-.813,.9031; 1.2803876 0.7630689 0.6610086 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= 2.49D-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 -707.067342880251 -707.067342880 1 7.049439737590e+02 -2.798458412107e+03 8.265071477071e+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 1.00D+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= 2.32D+00 2.54D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.05D-02 2.11D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.04D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.65D-07 3.26D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.70D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.37D-13 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.821 0.293 55.020 -1.114 -0.426 52.976 70.961 0.129 63.533 -1.061 0.228 65.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2171S Fri Apr 21 22:52:12 2023 -24.66001 -24.65058 -24.64259 -19.18617 -19.17148 -19.15439 -19.14106 -19.14062 -6.87426 -1.21126 -1.16883 -1.16439 -1.08633 -1.05932 -1.04556 -1.03460 -1.02082 -0.61206 -0.59608 -0.57896 -0.56960 -0.55518 -0.54990 -0.53713 -0.51204 -0.50363 -0.46301 -0.44399 -0.43904 -0.43017 -0.41902 -0.40599 -0.40042 -0.39478 -0.38461 -0.37799 -0.37629 -0.36380 -0.35263 -0.34103 -0.33363 -0.02158 -0.00102 0.02084 0.03435 0.05389 0.06619 0.07654 0.09845 0.10520 0.11174 0.12009 0.13232 0.13878 0.14161 0.15145 0.15720 0.16888 0.17096 0.17624 0.19135 0.20080 0.20356 0.21314 0.21927 0.22183 0.23312 0.24434 0.25782 0.26104 0.26318 0.27381 0.27974 0.28363 0.29009 0.29295 0.30477 0.31953 0.32840 0.34171 0.35028 0.35431 0.36004 0.37178 0.37757 0.39416 0.41561 0.43745 0.45789 0.47476 0.48807 0.49035 0.50114 0.51738 0.52352 0.53082 0.54917 0.57529 0.57794 0.59397 0.61885 0.62697 0.64210 0.65284 0.74613 0.89171 0.92019 0.92337 0.93689 0.95351 0.96185 0.97620 0.99789 1.01278 1.01516 1.03027 1.03485 1.05540 1.07473 1.07828 1.09393 1.14911 1.23071 1.24029 1.24717 1.26268 1.27097 1.27745 1.29693 1.31174 1.33012 1.33801 1.34818 1.35249 1.38378 1.38658 1.39591 1.41373 1.43153 1.44080 1.44241 1.45223 1.46029 1.47293 1.50982 1.52247 1.53561 1.55705 1.58795 1.59659 1.62873 1.67146 1.68713 1.70991 1.74040 1.74483 1.78825 1.83782 1.95080 1.98538 1.99160 2.00811 2.01299 2.02539 2.04146 2.06949 2.12898 2.17825 2.23653 2.26829 2.28109 2.30789 2.33677 2.35861 2.40507 2.45896 2.51479 2.54660 2.58486 2.60313 2.67907 2.70599 2.72546 2.73772 2.83041 3.06372 3.09174 3.09426 3.10485 3.11144 3.14921 3.17490 3.19762 3.22718 3.24901 3.27634 3.28896 3.29033 3.32656 3.40744 3.62345 3.65658 3.67448 3.72802 3.74881 3.77263 3.79365 3.80094 3.81605 3.82852 3.84027 3.84400 3.86143 3.87380 3.88292 3.89160 3.90768 3.95418 3.99131 4.07527 4.24978 4.26421 4.37394 4.62630 4.65113 4.95034 4.96316 4.97970 5.00692 5.05172 5.30177 5.33877 5.37155 5.40289 5.44463 5.58618 5.60539 5.64376 5.65681 5.74753 6.30411 6.31911 6.36039 6.37150 6.41084 6.44800 6.53812 6.57266 6.64458 14.53724 49.82808 49.86279 49.88544 49.90802 49.92867 66.81995 66.83531 66.84913 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 0.426632 -0.697528 0.274606 -0.565398 0.299477 0.442902 0.262050 -0.765545 0.558991 -0.554846 0.284304 0.286297 -0.716549 0.285870 0.430039 0.822003 -0.302817 -0.333959 -0.436527 -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 0.019980 -0.003870 0.220077 0.015755 -0.000640 0.822003 -0.302817 -0.333959 -0.436527 0.00000 2.49851848e-01 1.03277237e+00 5.14900040e-01 6.28211101e+01 2.92762798e-01 5.50203819e+01 -1.11440425e+00 -4.25542675e-01 5.29755862e+01 -3.1112 -0.0012 -0.0006 0.0004 2.1017 3.4849 27.0168 41.8969 50.7207 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 27.0138 41.8960 50.7201 53.9697 67.5543 99.0731 111.7333 162.6375 205.9524 208.3310 218.9005 225.7896 249.2331 275.8121 315.4027 329.0898 333.7632 373.7548 384.1827 392.8170 486.3471 491.9332 499.7308 518.6657 536.1123 546.5582 649.5923 722.2366 869.3944 877.5744 895.1116 993.1485 1023.4083 1136.9788 1211.5001 1330.0621 1627.8914 1643.6023 1666.0367 1680.0438 1710.4812 2666.3529 3252.4384 3323.1925 3381.3822 3711.3011 3760.4091 3853.7291 3872.7817 3883.9364 3890.7349 5.2591 5.8036 5.1834 6.2526 4.7754 6.5507 4.1489 4.7886 1.6352 1.1167 2.6120 6.2112 1.3224 3.5752 4.5519 1.6827 1.6695 1.6531 1.3859 3.3439 4.9760 5.5130 3.1728 1.1870 1.5665 1.1349 1.1180 12.0708 7.7710 1.1046 1.0826 1.0893 3.3123 2.6782 1.3837 1.4938 1.0824 1.0819 1.0801 1.0736 1.0633 1.0874 1.0661 1.0676 1.0640 1.0557 1.0496 1.0707 1.0661 1.0780 1.0672 0.0023 0.0060 0.0079 0.0107 0.0128 0.0379 0.0305 0.0746 0.0409 0.0286 0.0737 0.1866 0.0484 0.1602 0.2668 0.1074 0.1096 0.1361 0.1205 0.3040 0.6935 0.7860 0.4668 0.1881 0.2653 0.1997 0.2780 3.7097 3.4607 0.5012 0.5111 0.6330 2.0440 2.0398 1.1966 1.5570 1.6900 1.7220 1.7663 1.7854 1.8329 4.5549 6.6446 6.9468 7.1680 8.5677 8.7445 9.3684 9.4208 9.5812 9.5181 2.6021 2.3051 9.9426 9.0300 2.8096 5.5063 6.6240 16.5166 14.3260 109.9169 11.0378 36.7336 100.7163 6.0413 49.9404 49.2639 153.0584 85.2142 21.8977 93.7562 8.9686 4.8720 79.6351 15.7428 200.7051 93.7795 193.5473 12.2699 296.5486 76.1918 110.5555 84.5343 276.9352 337.6605 333.3403 185.4671 86.2860 67.8116 84.4156 41.6114 38.4254 2370.8857 1212.3592 921.0008 846.6225 312.1115 67.1861 89.9309 83.8748 114.2444 73.7919 0.06 -0.01 0.09 -0.02 -0.06 -0.17 -0.02 -0.25 -0.18 -0.03 0.06 0.20 -0.10 0.03 -0.03 -0.05 -0.00 -0.09 0.19 -0.15 0.30 -0.02 0.00 0.02 -0.02 -0.01 -0.07 0.28 -0.02 0.20 0.28 0.15 0.41 0.22 -0.09 0.08 -0.11 0.09 0.09 -0.20 0.16 0.11 -0.10 0.09 0.13 -0.03 -0.01 -0.08 -0.02 -0.01 -0.13 -0.00 0.04 -0.07 -0.06 -0.09 -0.07 0.04 -0.02 -0.08 0.03 -0.06 0.02 0.14 -0.07 0.06 0.06 0.03 -0.27 0.07 -0.04 -0.13 0.01 0.05 0.14 -0.02 0.27 -0.40 0.02 -0.07 -0.07 0.03 -0.09 -0.06 0.13 0.10 -0.05 0.13 0.15 0.01 0.11 0.11 -0.01 -0.02 0.17 0.31 -0.22 0.15 0.45 0.03 0.11 0.13 -0.04 -0.06 0.00 -0.08 0.00 0.10 -0.12 -0.14 -0.04 0.03 -0.01 -0.01 -0.07 0.03 -0.07 -0.04 0.01 -0.03 -0.00 -0.03 -0.01 0.07 -0.18 0.12 0.00 -0.15 -0.22 -0.11 -0.04 0.01 0.37 -0.49 0.26 -0.06 0.05 -0.08 -0.07 0.07 -0.07 -0.04 -0.03 -0.04 -0.03 -0.22 -0.06 0.12 0.04 -0.00 -0.18 -0.06 0.09 -0.28 -0.03 0.14 -0.10 -0.10 0.04 0.04 0.06 -0.03 0.01 0.00 0.18 -0.05 0.07 -0.14 0.24 0.12 -0.07 0.08 0.01 0.07 0.12 -0.09 -0.03 0.08 -0.15 -0.05 0.08 0.17 0.15 0.01 0.15 -0.13 0.16 -0.02 -0.02 0.34 -0.16 0.31 0.08 0.02 0.06 0.10 -0.03 0.06 -0.15 -0.17 -0.02 -0.15 -0.31 -0.27 -0.14 -0.17 -0.03 0.22 0.07 -0.00 0.16 0.13 0.01 0.17 0.10 0.05 -0.06 0.01 -0.03 -0.14 0.18 0.07 -0.19 -0.06 -0.13 0.03 -0.10 -0.06 -0.06 -0.06 -0.13 -0.08 0.14 0.29 -0.05 0.55 0.32 0.01 0.06 0.13 -0.03 0.09 -0.04 -0.03 0.05 0.15 0.14 -0.18 0.25 -0.05 -0.06 -0.12 -0.05 -0.04 0.00 0.17 0.09 -0.04 0.17 0.18 0.15 0.17 0.10 -0.03 0.09 -0.03 -0.10 0.14 -0.04 -0.13 0.05 -0.00 -0.05 -0.04 -0.06 -0.07 -0.05 -0.06 0.00 -0.07 -0.10 -0.07 0.01 -0.00 -0.06 0.22 -0.01 0.04 0.04 0.32 -0.09 0.03 0.47 -0.08 -0.02 -0.08 0.02 -0.03 -0.14 0.04 0.03 0.23 -0.14 -0.01 -0.12 0.04 0.23 -0.04 0.07 0.19 0.02 -0.04 0.04 -0.05 -0.07 0.04 -0.11 -0.28 0.00 -0.06 -0.05 -0.26 0.04 -0.06 -0.20 -0.02 -0.07 -0.23 0.01 -0.10 0.05 -0.04 0.04 -0.02 0.17 0.02 -0.03 -0.18 0.05 -0.01 -0.13 0.04 0.01 -0.03 0.16 -0.03 -0.00 -0.00 -0.09 -0.09 -0.03 0.13 -0.06 0.01 0.08 -0.12 -0.16 -0.02 0.01 -0.02 0.32 -0.22 0.08 -0.00 -0.03 0.15 -0.02 -0.02 0.10 -0.11 0.30 -0.00 -0.12 0.47 -0.17 -0.33 0.33 0.23 -0.01 0.02 -0.01 -0.03 0.03 0.00 0.03 0.00 -0.02 0.01 -0.05 0.01 0.00 -0.04 -0.04 0.00 0.05 -0.07 0.02 -0.20 -0.03 -0.07 0.06 -0.09 -0.02 0.01 -0.02 -0.01 0.07 -0.01 0.31 -0.19 0.00 0.25 -0.24 -0.20 -0.03 0.00 -0.03 0.52 -0.40 0.10 -0.06 0.03 -0.07 -0.06 0.02 -0.05 0.01 -0.04 -0.00 0.02 -0.11 0.12 0.12 -0.06 -0.13 0.06 0.05 0.00 -0.13 0.12 0.09 0.17 0.00 -0.05 -0.08 0.03 0.01 -0.07 0.06 -0.11 -0.01 -0.02 0.15 -0.17 0.08 0.04 -0.03 -0.00 -0.01 0.03 0.11 -0.07 0.06 -0.07 -0.07 0.03 -0.09 0.05 0.10 -0.05 0.33 -0.01 0.17 0.00 -0.25 0.26 -0.12 -0.03 0.00 -0.02 -0.06 0.01 -0.02 -0.01 -0.02 0.01 -0.02 0.33 0.16 -0.24 -0.13 -0.06 0.05 0.01 0.06 0.58 -0.15 -0.21 0.09 0.02 0.13 -0.02 -0.02 -0.00 -0.02 -0.03 0.02 -0.03 0.00 -0.04 -0.00 0.01 -0.02 0.02 -0.00 -0.02 0.02 0.01 -0.00 0.02 0.13 0.00 -0.02 0.01 -0.01 -0.04 0.03 -0.10 0.03 -0.04 -0.05 0.05 -0.13 0.06 0.01 0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.03 0.03 -0.03 0.61 0.25 -0.46 -0.24 -0.11 0.02 -0.00 -0.02 -0.40 0.11 0.20 -0.01 -0.01 -0.08 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 0.03 -0.00 0.03 0.00 0.01 0.08 0.13 -0.10 0.11 0.38 -0.07 -0.10 -0.05 -0.01 -0.12 -0.01 -0.14 0.09 0.09 -0.16 0.00 -0.21 0.07 -0.02 -0.01 -0.02 -0.06 -0.01 -0.09 -0.07 0.06 0.12 -0.07 -0.46 -0.08 0.27 0.23 0.25 0.15 0.01 0.04 -0.29 0.06 0.30 0.07 0.02 -0.05 -0.01 -0.05 -0.01 0.01 -0.09 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 -0.01 0.04 -0.01 -0.18 0.01 -0.08 0.06 0.05 -0.12 0.07 0.09 0.06 0.00 0.12 0.05 0.15 -0.01 -0.06 0.12 -0.04 0.22 -0.07 0.08 -0.01 -0.12 0.11 0.01 -0.02 -0.20 0.10 0.32 -0.20 -0.09 0.35 -0.05 0.14 0.28 -0.15 -0.02 -0.02 0.33 -0.11 -0.30 -0.07 -0.04 0.06 0.05 -0.03 -0.07 0.03 0.07 -0.11 0.00 -0.23 -0.00 0.07 0.13 -0.07 0.02 0.00 0.01 -0.04 -0.05 0.02 -0.06 0.24 0.02 0.03 -0.07 0.06 0.14 -0.04 0.49 0.01 -0.12 -0.09 -0.41 0.36 -0.15 0.01 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.08 -0.09 0.04 0.02 -0.01 0.03 0.03 -0.04 -0.44 0.28 0.15 0.06 0.03 -0.00 0.01 0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.01 -0.06 -0.05 -0.04 -0.15 -0.04 0.03 -0.26 -0.55 -0.04 -0.17 -0.17 -0.00 -0.19 -0.07 -0.18 -0.12 0.14 0.12 -0.07 -0.39 0.11 0.04 -0.02 0.01 0.05 0.04 0.12 -0.00 0.00 -0.01 -0.00 0.05 0.11 0.01 0.01 0.00 0.11 0.20 -0.02 0.24 0.08 -0.05 0.14 0.19 -0.08 0.06 0.02 -0.01 0.03 0.10 -0.03 0.04 -0.07 0.02 0.07 0.01 -0.01 0.25 0.05 0.14 0.20 -0.09 0.11 0.29 0.05 0.15 -0.03 -0.11 0.01 -0.04 -0.11 -0.03 0.20 -0.05 0.16 -0.00 -0.20 0.06 0.08 0.02 0.04 0.14 -0.10 -0.01 0.02 -0.01 0.03 0.02 -0.01 -0.43 -0.16 -0.10 -0.05 -0.12 0.22 -0.12 0.20 0.17 -0.30 -0.02 0.19 -0.09 -0.04 0.00 -0.00 0.01 -0.17 0.02 -0.08 0.05 -0.07 -0.09 0.10 0.02 -0.19 0.07 -0.30 0.10 0.03 0.03 0.06 -0.40 -0.01 -0.00 -0.01 0.00 0.01 -0.03 0.08 0.04 0.02 0.11 -0.07 -0.00 0.00 0.02 -0.01 -0.08 0.02 0.03 0.05 -0.05 0.01 -0.02 -0.04 -0.08 0.69 0.30 0.11 -0.07 -0.02 0.03 -0.05 -0.18 0.07 0.04 -0.03 0.03 -0.07 -0.01 -0.02 0.01 -0.02 0.00 0.06 0.02 0.05 0.00 -0.03 -0.09 0.00 0.03 0.04 -0.11 -0.01 -0.09 -0.02 0.12 0.77 0.08 -0.04 -0.02 -0.00 -0.09 -0.08 -0.17 0.06 -0.08 -0.13 0.17 0.03 -0.04 -0.00 -0.02 -0.08 0.00 -0.05 -0.16 -0.02 0.01 0.02 -0.02 0.04 0.10 -0.03 -0.02 -0.03 -0.01 0.04 0.02 0.34 0.02 -0.20 -0.00 0.07 0.14 0.01 -0.00 0.01 -0.02 0.05 0.06 0.06 0.05 0.03 -0.00 -0.08 -0.01 -0.14 0.00 0.02 0.03 -0.02 -0.01 -0.10 0.25 -0.04 -0.02 -0.02 0.01 -0.10 -0.18 -0.16 0.10 -0.10 -0.16 0.27 0.28 -0.16 -0.00 0.02 0.11 -0.02 0.05 0.13 -0.01 -0.01 -0.08 -0.01 0.02 0.57 0.23 0.11 0.02 -0.01 -0.00 -0.00 0.05 0.24 -0.14 -0.05 0.08 0.27 -0.01 0.01 0.01 0.03 -0.02 -0.07 -0.06 -0.04 -0.01 0.05 0.04 0.02 0.01 -0.05 0.06 0.05 0.04 0.03 0.01 -0.31 -0.01 -0.03 -0.02 0.02 -0.13 -0.26 -0.18 -0.02 -0.05 0.05 0.34 0.41 -0.23 -0.07 0.01 -0.04 -0.07 0.01 0.00 0.02 -0.00 0.03 0.02 0.02 -0.35 -0.15 -0.03 0.10 0.01 -0.02 -0.04 -0.12 0.34 -0.10 -0.08 0.10 0.31 -0.01 -0.01 -0.01 -0.03 0.02 0.02 0.04 -0.02 0.05 0.02 -0.02 -0.04 0.16 0.07 -0.18 -0.15 0.03 -0.01 -0.33 -0.18 -0.09 0.01 0.00 0.01 -0.09 -0.26 -0.15 -0.11 -0.01 -0.08 0.36 0.27 -0.16 0.22 -0.05 -0.04 0.28 -0.04 -0.01 -0.02 0.02 0.05 -0.02 -0.07 0.01 0.03 -0.10 -0.26 0.06 -0.07 0.03 -0.03 0.20 -0.03 -0.03 0.03 0.31 0.03 0.02 -0.01 0.04 -0.05 0.08 -0.01 0.05 -0.12 -0.15 0.05 0.04 -0.16 0.18 -0.06 -0.01 -0.02 -0.01 0.31 0.01 0.11 -0.01 0.02 -0.01 -0.05 -0.25 0.06 -0.15 -0.01 0.18 0.09 -0.04 0.02 -0.15 0.21 -0.08 -0.20 0.30 -0.14 0.00 0.03 0.03 0.00 -0.08 -0.15 0.02 -0.18 -0.48 0.01 0.00 -0.01 -0.00 -0.02 0.01 -0.06 0.04 0.01 0.14 0.08 0.06 0.25 0.02 0.02 -0.12 -0.13 -0.08 -0.09 -0.14 0.12 0.23 0.24 -0.28 -0.05 0.02 -0.01 0.32 -0.12 0.12 -0.02 0.00 0.02 -0.06 -0.16 0.00 -0.18 0.12 0.26 0.09 0.15 -0.07 0.10 -0.06 -0.15 0.16 -0.18 -0.29 -0.00 -0.00 0.04 -0.00 0.02 -0.17 -0.10 -0.08 -0.08 0.03 -0.01 -0.02 -0.06 -0.09 0.08 -0.11 0.04 -0.03 -0.10 0.01 0.17 -0.02 -0.05 -0.21 -0.20 0.15 0.08 0.22 -0.06 0.17 0.06 0.30 -0.08 -0.03 0.00 0.00 -0.26 0.02 -0.08 -0.00 -0.01 -0.01 0.04 0.18 -0.01 0.04 -0.08 -0.14 -0.13 -0.05 0.03 0.09 0.19 0.02 0.17 0.11 0.07 -0.01 0.04 0.02 -0.01 -0.12 -0.01 0.09 -0.22 -0.67 0.00 -0.01 0.02 0.05 0.11 -0.06 0.13 -0.05 0.07 -0.07 0.07 -0.04 -0.04 -0.13 0.02 -0.03 -0.03 0.15 0.06 -0.07 -0.15 -0.02 -0.03 -0.04 0.02 0.03 0.02 -0.24 -0.05 -0.09 -0.00 -0.01 -0.03 0.09 0.41 -0.08 0.03 -0.24 -0.20 -0.19 -0.22 0.10 -0.01 -0.01 -0.05 -0.00 0.00 0.04 0.01 -0.01 0.00 0.01 0.02 -0.07 -0.05 0.03 0.13 -0.03 -0.02 0.02 0.06 0.47 -0.24 0.38 -0.10 0.28 0.01 -0.01 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.02 0.05 0.14 -0.01 0.06 -0.03 -0.01 0.00 -0.06 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.00 0.06 -0.03 0.06 0.10 -0.06 0.09 0.05 -0.04 0.01 -0.06 -0.04 0.01 0.15 0.10 -0.09 0.31 0.87 0.01 0.01 0.00 -0.01 -0.09 0.05 -0.04 0.00 -0.07 -0.01 0.06 0.01 0.03 -0.04 0.02 -0.03 -0.01 0.03 -0.03 -0.03 -0.04 0.09 0.04 0.07 -0.04 0.01 -0.03 0.62 -0.03 0.21 -0.00 -0.01 0.00 0.03 0.23 -0.11 -0.37 -0.05 0.35 -0.03 0.02 -0.01 0.02 -0.00 0.05 -0.03 0.04 -0.24 -0.01 -0.00 -0.02 -0.01 -0.00 0.13 0.05 0.03 0.02 0.00 -0.02 -0.01 -0.04 0.24 -0.09 0.23 -0.07 0.12 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.04 -0.00 -0.03 0.01 -0.01 0.00 -0.07 -0.00 -0.03 -0.00 -0.05 0.05 0.05 0.62 -0.43 0.08 0.11 -0.01 0.12 0.42 -0.21 -0.01 -0.00 -0.01 -0.00 -0.00 0.05 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 -0.03 -0.06 -0.01 0.02 -0.01 -0.04 -0.24 0.12 0.11 -0.09 -0.24 -0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.25 0.32 0.15 -0.04 -0.02 0.00 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.04 -0.05 -0.05 -0.03 0.01 0.06 0.03 -0.02 0.04 0.42 -0.05 0.10 0.30 -0.04 -0.00 -0.01 -0.02 0.00 0.04 0.07 0.02 0.03 0.05 0.00 0.00 0.00 0.01 -0.05 0.02 -0.01 -0.00 -0.03 -0.05 -0.28 -0.06 -0.35 -0.08 -0.06 0.28 -0.11 -0.22 0.09 -0.01 0.36 0.04 -0.39 0.31 0.03 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.02 -0.00 0.02 0.07 0.01 0.09 0.09 0.02 -0.09 -0.02 0.01 -0.03 -0.13 -0.02 0.10 -0.13 -0.02 -0.03 0.02 0.02 -0.03 0.03 0.07 0.02 -0.01 -0.03 0.02 -0.01 0.00 0.01 0.05 -0.02 -0.21 0.09 0.13 -0.07 0.57 -0.43 -0.06 -0.07 0.02 0.04 -0.07 0.00 0.05 -0.09 0.22 0.65 0.09 0.44 0.01 0.01 0.03 -0.16 -0.11 -0.05 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.03 -0.10 -0.10 0.02 0.02 -0.01 -0.04 -0.00 -0.01 0.03 -0.28 -0.38 -0.02 0.01 -0.02 -0.02 -0.03 0.22 0.10 0.00 -0.13 -0.00 0.01 0.00 0.01 -0.05 0.02 0.03 -0.02 -0.05 -0.03 -0.02 0.00 0.03 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.06 0.01 0.02 0.00 -0.03 -0.02 -0.02 -0.02 0.02 0.01 -0.09 -0.31 0.06 -0.21 -0.51 -0.13 0.15 0.12 -0.05 0.01 -0.02 0.01 -0.03 0.11 -0.05 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.00 0.01 -0.02 0.03 0.01 0.05 -0.17 0.05 0.52 -0.26 -0.35 0.01 0.04 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.10 0.12 -0.01 -0.02 -0.01 0.02 0.06 0.01 -0.01 0.02 0.00 -0.06 -0.22 0.07 0.22 0.59 0.16 0.08 0.03 -0.01 -0.01 0.02 -0.02 0.08 -0.16 0.25 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.02 -0.03 -0.02 0.00 -0.06 0.17 -0.06 0.52 -0.25 -0.12 0.00 -0.03 -0.04 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.55 -0.33 0.01 -0.01 0.01 -0.07 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.05 -0.02 0.21 0.37 0.05 -0.00 -0.03 0.02 -0.05 -0.04 0.03 0.07 -0.29 -0.23 0.01 -0.01 0.00 0.01 -0.00 -0.04 -0.03 0.01 0.06 -0.01 -0.01 0.00 -0.03 0.11 -0.04 0.16 -0.08 -0.01 -0.02 0.25 0.31 -0.06 -0.03 -0.03 0.10 -0.09 -0.10 -0.01 -0.00 -0.05 0.13 -0.62 0.48 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.07 -0.02 0.03 0.08 0.03 0.01 0.01 -0.01 0.02 -0.00 -0.05 -0.13 0.36 -0.03 -0.01 0.02 -0.00 -0.01 -0.07 0.14 0.03 -0.03 -0.15 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.02 0.02 0.31 0.07 0.13 -0.13 -0.05 -0.03 -0.04 0.02 0.01 -0.02 -0.00 -0.03 0.06 -0.39 0.29 -0.01 0.01 -0.02 0.20 0.05 0.05 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.18 -0.24 -0.01 -0.03 -0.02 0.01 -0.00 0.02 -0.05 0.21 -0.23 0.68 -0.00 0.01 -0.00 -0.01 -0.04 0.05 0.02 -0.03 -0.11 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.08 0.04 0.02 -0.11 0.03 0.11 0.02 0.01 -0.00 0.03 -0.02 -0.03 0.00 -0.00 -0.01 -0.10 -0.44 0.17 0.01 -0.02 0.01 -0.14 0.01 -0.04 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.10 0.19 0.07 -0.02 -0.02 0.01 0.05 -0.01 -0.01 -0.26 0.65 -0.39 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.07 -0.00 -0.01 0.00 -0.00 0.05 -0.02 0.04 -0.03 -0.02 -0.19 0.01 0.06 0.04 0.01 0.00 0.03 -0.01 -0.02 0.01 -0.00 -0.00 0.04 0.03 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.06 0.06 -0.04 -0.05 0.03 -0.02 0.61 -0.29 0.69 0.18 -0.10 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.12 0.11 -0.00 0.04 -0.01 -0.02 -0.31 0.15 -0.11 -0.01 -0.00 -0.01 0.04 0.06 0.12 -0.28 0.03 0.37 0.10 -0.04 0.01 -0.01 -0.02 -0.00 -0.03 0.11 0.11 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.00 0.01 -0.01 0.02 -0.05 -0.09 -0.39 0.21 0.25 0.06 0.54 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 -0.22 0.01 -0.03 0.01 0.02 0.22 -0.12 0.08 -0.04 -0.01 -0.03 0.15 0.21 0.41 0.23 0.01 -0.32 0.43 -0.05 -0.00 0.01 0.03 0.01 0.07 -0.22 -0.23 -0.00 -0.00 0.00 -0.00 0.04 -0.03 0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.20 0.10 0.13 0.02 0.26 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 0.16 -0.00 0.01 -0.00 -0.01 -0.12 0.07 -0.04 -0.04 -0.02 -0.02 0.16 0.25 0.45 -0.13 -0.01 0.19 0.50 -0.02 -0.02 -0.01 -0.02 -0.01 -0.07 0.19 0.18 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 0.03 0.05 0.26 -0.13 -0.19 -0.03 -0.35 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.35 0.32 -0.00 -0.03 -0.00 0.01 0.32 -0.12 0.12 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.27 0.01 -0.37 -0.02 -0.01 0.01 -0.00 -0.04 -0.01 -0.22 0.45 0.35 0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.04 -0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.12 0.06 0.09 0.01 0.15 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.01 0.01 -0.00 0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.12 -0.04 0.05 0.01 -0.00 -0.00 -0.07 -0.02 0.01 0.90 0.40 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.05 -0.07 -0.04 0.03 -0.03 0.01 0.01 -0.06 0.00 -0.00 0.00 -0.03 0.01 0.01 0.65 -0.40 0.51 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.13 -0.06 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.03 0.00 0.04 -0.11 -0.31 0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.51 0.49 0.69 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.03 0.04 0.00 -0.00 -0.00 0.03 -0.03 -0.04 0.03 0.02 -0.01 0.00 0.00 -0.00 -0.03 -0.00 0.01 0.00 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.08 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.03 0.04 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.06 -0.01 -0.01 0.25 -0.15 0.20 0.00 0.02 0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 -0.04 -0.04 -0.06 0.32 0.84 -0.20 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 0.00 0.91 -0.24 -0.23 0.01 -0.00 0.00 -0.02 0.11 0.20 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.05 0.02 0.00 0.00 -0.00 0.01 0.01 0.02 -0.03 -0.07 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.02 0.41 -0.02 0.01 -0.30 0.78 -0.34 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.06 -0.21 0.04 0.03 -0.00 0.00 0.00 0.04 0.46 0.86 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.06 -0.33 -0.06 0.94 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.01 0.91 0.00 0.00 0.10 -0.36 0.16 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.03 -0.05 0.51 0.35 0.78 0.01 0.06 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 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 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 158.05734 1409.52720 2365.10922 2730.28392 0.99942 -0.02996 -0.01611 0.02927 0.9987 -0.04176 0.01734 0.04127 0.999 asymmetric 1 0.06145 0.03662 0.03172 1.28039 0.76307 0.66101 363905.8 38.87 60.28 72.97 77.65 97.20 142.54 160.76 234.00 296.32 299.74 314.95 324.86 358.59 396.83 453.79 473.49 480.21 537.75 552.75 565.18 699.75 707.78 719.00 746.24 771.35 786.38 934.62 1039.14 1250.86 1262.63 1287.87 1428.92 1472.46 1635.86 1743.08 1913.66 2342.17 2364.78 2397.06 2417.21 2461.00 3836.29 4679.53 4781.33 4865.05 5339.73 5410.39 5544.66 5572.07 5588.12 5597.90 0.138604 0.154771 0.155715 0.094320 -706.928738 -706.912572 -706.911628 -706.973023 97.120 53.918 129.216 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.588 95.343 47.956 57.545 1 0.593 1.984 6.037 2 0.595 1.980 5.167 3 0.595 1.977 4.789 4 0.596 1.976 4.666 5 0.598 1.970 4.223 6 0.604 1.950 3.472 7 0.607 1.940 3.239 8 0.623 1.888 2.519 9 0.640 1.831 2.079 10 0.642 1.828 2.058 11 0.647 1.812 1.968 12 0.650 1.802 1.912 13 0.662 1.764 1.736 14 0.677 1.718 1.560 15 0.703 1.644 1.334 16 0.712 1.617 1.265 17 0.715 1.608 1.242 18 0.745 1.526 1.064 19 0.753 1.504 1.023 20 0.760 1.486 0.989 21 0.842 1.280 0.693 22 0.848 1.268 0.679 23 0.855 1.251 0.659 24 0.874 1.209 0.613 25 0.891 1.170 0.574 26 0.902 1.147 0.551 0.412781e-43 -43.384280 -99.895996 0.234023e+21 20.369258 46.901949 0.489364e-57 -57.310368 -131.961998 1 0.766563e+01 0.884548 2.036747 2 0.493775e+01 0.693529 1.596910 3 0.407547e+01 0.610178 1.404986 4 0.382881e+01 0.583064 1.342555 5 0.305399e+01 0.484867 1.116448 6 0.207185e+01 0.316357 0.728440 7 0.183236e+01 0.263011 0.605604 8 0.124203e+01 0.094131 0.216745 9 0.965929e+00 -0.015055 -0.034665 10 0.954003e+00 -0.020450 -0.047089 11 0.904038e+00 -0.043813 -0.100884 12 0.873902e+00 -0.058537 -0.134787 13 0.783372e+00 -0.106032 -0.244147 14 0.698605e+00 -0.155768 -0.358669 15 0.597636e+00 -0.223563 -0.514774 16 0.568083e+00 -0.245588 -0.565487 17 0.558515e+00 -0.252965 -0.582473 18 0.485855e+00 -0.313493 -0.721845 19 0.469242e+00 -0.328603 -0.756636 20 0.456111e+00 -0.340930 -0.785019 21 0.342006e+00 -0.465967 -1.072928 22 0.336480e+00 -0.473041 -1.089216 23 0.328961e+00 -0.482855 -1.111815 24 0.311590e+00 -0.506417 -1.166068 25 0.296610e+00 -0.527813 -1.215335 26 0.288076e+00 -0.540493 -1.244531 0.277441e+07 6.443170 14.835947 1 0.818192e+01 0.912855 2.101927 2 0.546300e+01 0.737431 1.697998 3 0.460603e+01 0.663326 1.527366 4 0.436132e+01 0.639618 1.472776 5 0.359465e+01 0.555656 1.279446 6 0.263132e+01 0.420174 0.967487 7 0.239935e+01 0.380094 0.875199 8 0.183889e+01 0.264556 0.609163 9 0.158767e+01 0.200759 0.462266 10 0.157709e+01 0.197856 0.455581 11 0.153309e+01 0.185569 0.427289 12 0.150683e+01 0.178064 0.410008 13 0.142934e+01 0.155135 0.357212 14 0.135910e+01 0.133251 0.306821 15 0.127921e+01 0.106942 0.246243 16 0.125678e+01 0.099260 0.228554 17 0.124963e+01 0.096780 0.222845 18 0.119718e+01 0.078158 0.179966 19 0.118570e+01 0.073976 0.170336 20 0.117678e+01 0.070697 0.162786 21 0.110578e+01 0.043668 0.100550 22 0.110268e+01 0.042448 0.097740 23 0.109851e+01 0.040804 0.093956 24 0.108914e+01 0.037084 0.085390 25 0.108136e+01 0.033970 0.078218 26 0.107705e+01 0.032236 0.074227 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.107997e+07 6.033412 13.892444 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6351 2.6250 1.3087 3.0012 -45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843 5.5233 -5.8165 0.2932 -2.0753 -6.3928 -1.4843 -20.7720 -14.3267 -2.1374 4.4427 30.6523 29.9366 7.1099 12.1085 -12.3515 6.7579 -989.0638 -595.0921 -317.8212 -21.4867 -25.6066 0.9048 0.9893 -23.4520 -21.2439 -269.1902 -191.5037 -157.1141 37.7690 -19.7958 34.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0673429 1.905E-9 7.502E-6 0.1386044 0.1547707 -706.9125722 -706.911628 -706.9730226 3.8649071,-3.6315748,-0.2333323,-3.0117625,3.3617766,-3.0873093 C01 [X(B1F3H10O5)] 0.1111062 1.1197467 0.3577562 0.7279387 -0.3480309 0.116136 -0.3382154 0.5175333 -0.1349115 0.0755104 -0.1157211 0.3238442 -0.7589538 -0.1951018 -0.0855944 -0.2350364 -0.5931745 -0.0194534 -0.0938406 -0.005676 -1.0979805 0.2805308 0.0463124 -0.0089918 0.0796071 0.3075203 0.0070442 -0.0479623 0.0136076 0.2689487 -0.7037508 -0.1804174 -0.0849671 -0.1807194 -0.7283402 0.0811632 -0.093232 0.0705206 -0.6086825 0.332594 -0.0039085 0.0553121 -0.0121705 0.3264909 -0.1609632 0.0221823 -0.1214905 0.504835 0.3323337 0.1030222 -0.2796409 0.1020206 0.3402074 -0.1678357 -0.2345942 -0.1795818 0.9326356 0.2869721 0.0273475 -0.0117446 0.0275437 0.3143441 -0.0622328 0.0191061 -0.0992999 0.28951 -1.116819 -0.1818476 -0.3202638 -0.1210985 -0.9748009 0.0400021 -0.3252349 0.0417506 -0.8035651 0.8679534 0.198502 0.5661566 0.1966101 0.2822544 0.1637153 0.5962889 0.1793603 0.8626769 -0.7059823 0.2588498 -0.0041966 0.2423478 -0.7045762 0.0872491 0.0273941 0.0535617 -0.5111162 0.2691343 -0.0237245 -0.0511571 -0.054984 0.3507776 -0.0380239 -0.0283239 -0.0120198 0.2826267 0.3022058 -0.0962986 0.0016565 -0.1133136 0.4015484 -0.0393368 -0.0086187 -0.0486746 0.3205906 -0.7093469 -0.2111496 -0.117543 -0.1927874 -0.784043 0.0542477 -0.0701175 0.0708857 -0.8394792 0.273248 0.0119225 0.1039655 -0.0162317 0.2892328 -0.0066764 0.0596647 -0.0340434 0.259304 0.5309463 0.3061167 0.1842283 0.3208834 0.6457742 0.1261638 0.1770929 0.1342692 0.3341289 1.7693131 0.0665659 0.0794907 0.0441047 1.924782 0.0740705 0.066724 0.0175887 1.9150224 -0.5536479 -0.0877843 -0.2344654 -0.0772128 -0.5490375 -0.1762472 -0.2211145 -0.1709733 -0.9442447 -0.6465885 0.2278781 -0.1375009 0.2176138 -0.7698823 0.1453947 -0.1314475 0.1598101 -0.602977 -0.7780809 0.081746 0.2291201 0.1110385 -0.5966106 0.0266303 0.2105226 0.0461259 -0.8860777 56.4760124|0.3369609|54.517679|4.4017759|-1.3474352|59.8233868 -0.000007996 -0.000012943 0.000018762 -0.000004151 0.000005263 0.000000380 0.000002706 -0.000002978 0.000003930 0.000022840 0.000016276 -0.000003268 -0.000006797 -0.000003225 -0.000004569 0.000002178 -0.000000923 -0.000004398 -0.000007963 -0.000007359 -0.000000612 0.000003099 0.000009499 -0.000003118 0.000001975 -0.000001054 -0.000005201 0.000006778 0.000007369 -0.000013358 -0.000005350 0.000004042 0.000001764 0.000004713 -0.000004183 0.000002013 -0.000001401 0.000001180 0.000007674 0.000003889 -0.000001426 -0.000000749 -0.000012161 -0.000008465 -0.000000633 0.000009366 -0.000009025 0.000016993 -0.000005450 -0.000001141 -0.000011621 -0.000006510 0.000005647 -0.000002098 0.000000235 0.000003444 -0.000001890 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF62 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 41 559.9575920360 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) -0.0176442752 0.000000 3.022307 0.000000 3.699803 0.962345 0.000000 4.730252 4.185089 4.655228 0.000000 3.983666 4.036106 4.625632 0.971389 0.000000 3.544780 0.994106 1.568065 3.515579 3.525821 0.000000 4.914081 4.309311 4.612548 0.964391 1.517425 3.745837 0.000000 0.991498 2.532254 3.061714 4.274178 3.633978 3.080888 4.298867 0.000000 1.663250 1.504713 2.096279 4.038421 3.580831 2.115459 4.104688 1.027740 0.000000 1.714899 4.395990 5.208027 5.383990 4.509143 4.731113 5.773430 2.651032 3.242165 0.000000 2.330996 5.220657 5.975161 6.164271 5.251154 5.626733 6.496914 3.240175 3.975410 0.963082 0.000000 2.071573 4.556356 5.394330 4.734834 3.813519 4.719715 5.162246 2.798153 3.397623 0.968278 1.543301 0.000000 4.712389 2.647974 3.058256 2.700056 3.081133 1.657318 3.123290 4.289681 3.489518 5.611882 6.548318 5.350633 0.000000 5.276353 3.314685 3.788983 3.195022 3.585164 2.342345 3.784810 4.992283 4.203584 5.960414 6.917697 5.690172 0.961001 0.000000 4.633779 3.117314 3.574853 1.721747 2.203036 2.216943 2.227617 4.187358 3.569176 5.453371 6.357887 5.038195 0.987854 1.570204 0.000000 2.085537 3.498820 3.976043 3.459920 2.729783 3.711146 3.350703 1.540935 2.188789 3.158776 3.650022 2.834098 4.433716 5.178136 3.990919 0.000000 2.630160 4.693914 5.103923 4.595751 3.813211 5.026413 4.406310 2.349390 3.261333 3.364138 3.491114 3.090315 5.801693 6.534585 5.327744 1.368939 0.000000 3.187014 3.425006 3.641762 2.996532 2.614449 3.499812 2.548912 2.351015 2.534998 4.461778 5.011422 4.125866 4.039748 4.910180 3.552225 1.379315 2.323429 0.000000 2.480054 3.880661 4.574711 2.810687 1.875033 3.803441 3.064061 2.378847 2.807205 2.859174 3.482624 2.173668 4.116229 4.667057 3.532529 1.435801 2.298050 2.309218 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:-1.4833,1.3477,-.0082;1.3249,1.9472,-.9509;1.6579,1.9955,-1.8525;1.9702,-1.7604,.8801;1.0474,-1.5305,1.0785;2.0349,1.5092,-.4102;1.9078,-2.2087,.0285;-.968,.8965,-.7251;-.0312,1.3087,-.8182;-2.2941,1.4679,1.4982;-3.2569,1.4475,1.5011;-2.0066,.6162,1.858;3.1522,.6266,.4379;3.6362,.9466,1.204;2.8064,-.2713,.6619;-1.0004,-.6249,-.4828;-2.2769,-1.0545,-.7277;-.024,-1.1837,-1.2809;-.676,-.813,.9031; 1.2803876 0.7630689 0.6610086 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= 2.49D-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 -707.067342880258 -707.067342880 1 7.049439754355e+02 -2.798458411298e+03 8.265071452219e+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. PT32.900S Fri Apr 21 22:52:16 2023 -24.66001 -24.65058 -24.64259 -19.18617 -19.17148 -19.15439 -19.14106 -19.14062 -6.87426 -1.21126 -1.16883 -1.16439 -1.08633 -1.05932 -1.04556 -1.03460 -1.02082 -0.61206 -0.59608 -0.57896 -0.56960 -0.55518 -0.54990 -0.53713 -0.51204 -0.50363 -0.46301 -0.44399 -0.43904 -0.43017 -0.41902 -0.40599 -0.40042 -0.39478 -0.38461 -0.37799 -0.37629 -0.36380 -0.35263 -0.34103 -0.33363 -0.02158 -0.00102 0.02084 0.03435 0.05389 0.06619 0.07654 0.09845 0.10520 0.11174 0.12009 0.13232 0.13878 0.14161 0.15145 0.15720 0.16888 0.17096 0.17624 0.19135 0.20080 0.20356 0.21314 0.21927 0.22183 0.23312 0.24434 0.25782 0.26104 0.26318 0.27381 0.27974 0.28363 0.29009 0.29295 0.30477 0.31953 0.32840 0.34171 0.35028 0.35431 0.36004 0.37178 0.37757 0.39416 0.41561 0.43745 0.45789 0.47476 0.48807 0.49035 0.50114 0.51738 0.52352 0.53082 0.54917 0.57529 0.57794 0.59397 0.61885 0.62697 0.64210 0.65284 0.74613 0.89171 0.92019 0.92337 0.93688 0.95351 0.96185 0.97620 0.99789 1.01278 1.01516 1.03027 1.03485 1.05540 1.07473 1.07828 1.09393 1.14911 1.23071 1.24029 1.24717 1.26268 1.27097 1.27745 1.29693 1.31174 1.33012 1.33801 1.34818 1.35249 1.38378 1.38658 1.39591 1.41373 1.43153 1.44080 1.44241 1.45223 1.46029 1.47293 1.50982 1.52247 1.53561 1.55705 1.58795 1.59659 1.62873 1.67146 1.68713 1.70991 1.74040 1.74483 1.78825 1.83782 1.95080 1.98538 1.99160 2.00811 2.01299 2.02539 2.04146 2.06949 2.12898 2.17825 2.23653 2.26829 2.28109 2.30789 2.33677 2.35861 2.40507 2.45896 2.51479 2.54660 2.58486 2.60313 2.67907 2.70599 2.72546 2.73772 2.83041 3.06372 3.09174 3.09426 3.10485 3.11144 3.14921 3.17490 3.19762 3.22718 3.24901 3.27634 3.28896 3.29033 3.32656 3.40744 3.62345 3.65658 3.67448 3.72802 3.74881 3.77263 3.79365 3.80094 3.81605 3.82852 3.84027 3.84400 3.86143 3.87380 3.88292 3.89160 3.90768 3.95418 3.99131 4.07527 4.24978 4.26421 4.37394 4.62630 4.65113 4.95034 4.96316 4.97970 5.00692 5.05172 5.30177 5.33877 5.37155 5.40289 5.44463 5.58618 5.60539 5.64376 5.65681 5.74753 6.30411 6.31911 6.36039 6.37150 6.41084 6.44800 6.53812 6.57266 6.64458 14.53723 49.82808 49.86279 49.88544 49.90802 49.92867 66.81995 66.83531 66.84913 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 0.426632 -0.697528 0.274606 -0.565398 0.299477 0.442902 0.262050 -0.765545 0.558991 -0.554846 0.284304 0.286297 -0.716549 0.285870 0.430039 0.822002 -0.302817 -0.333959 -0.436527 -0.00000 0.6351 2.6250 1.3087 3.0012 -45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843 5.5233 -5.8165 0.2932 -2.0753 -6.3928 -1.4843 -20.7720 -14.3267 -2.1374 4.4427 30.6523 29.9366 7.1099 12.1085 -12.3515 6.7579 -989.0637 -595.0921 -317.8212 -21.4867 -25.6066 0.9048 0.9893 -23.4520 -21.2439 -269.1902 -191.5037 -157.1141 37.7690 -19.7958 34.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0673429 RMSD=1.644e-09 Dipole=0.1111061,1.119747,0.3577563 Quadrupole=3.864906,-3.6315728,-0.2333332,-3.0117622,3.3617754,-3.0873092 PG=C01 [X(B1F3H10O5)] 0 -0.150866966 1.4078691924 -1.3783407493 0 2.1065759838 1.2890123187 0.6276907401 0 2.9966413249 0.9425954193 0.5098476646 0 -0.5388725823 -1.4412416205 2.3776286994 0 -1.0220965667 -1.0564120168 1.6279642387 0 1.8203422426 1.0280005601 1.5432175436 0 -0.0642066762 -2.1798348562 1.9786016938 0 0.4754027241 0.6592388034 -1.2039669079 0 1.1357401114 0.9006432325 -0.4543476986 0 -1.6727974387 2.1967597139 -1.425858259 0 -2.1171979721 2.2801878687 -2.2761968476 0 -2.169142079 1.530942649 -0.9279711802 0 1.2952869575 0.4396342322 3.0009021689 0 1.0280673367 0.9831261065 3.7470477528 0 0.6038642183 -0.2555122633 2.8802332772 0 -0.3371023004 -0.6307781078 -0.9799726058 0 -0.8872278458 -0.9857299053 -2.182205639 0 0.5190923635 -1.5580165789 -0.423492224 0 -1.3736224797 -0.2898809444 -0.0467319057 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF62 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 41 559.9575920360 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) -0.0176442752 0.000000 3.022307 0.000000 3.699803 0.962345 0.000000 4.730252 4.185089 4.655228 0.000000 3.983666 4.036106 4.625632 0.971389 0.000000 3.544780 0.994106 1.568065 3.515579 3.525821 0.000000 4.914081 4.309311 4.612548 0.964391 1.517425 3.745837 0.000000 0.991498 2.532254 3.061714 4.274178 3.633978 3.080888 4.298867 0.000000 1.663250 1.504713 2.096279 4.038421 3.580831 2.115459 4.104688 1.027740 0.000000 1.714899 4.395990 5.208027 5.383990 4.509143 4.731113 5.773430 2.651032 3.242165 0.000000 2.330996 5.220657 5.975161 6.164271 5.251154 5.626733 6.496914 3.240175 3.975410 0.963082 0.000000 2.071573 4.556356 5.394330 4.734834 3.813519 4.719715 5.162246 2.798153 3.397623 0.968278 1.543301 0.000000 4.712389 2.647974 3.058256 2.700056 3.081133 1.657318 3.123290 4.289681 3.489518 5.611882 6.548318 5.350633 0.000000 5.276353 3.314685 3.788983 3.195022 3.585164 2.342345 3.784810 4.992283 4.203584 5.960414 6.917697 5.690172 0.961001 0.000000 4.633779 3.117314 3.574853 1.721747 2.203036 2.216943 2.227617 4.187358 3.569176 5.453371 6.357887 5.038195 0.987854 1.570204 0.000000 2.085537 3.498820 3.976043 3.459920 2.729783 3.711146 3.350703 1.540935 2.188789 3.158776 3.650022 2.834098 4.433716 5.178136 3.990919 0.000000 2.630160 4.693914 5.103923 4.595751 3.813211 5.026413 4.406310 2.349390 3.261333 3.364138 3.491114 3.090315 5.801693 6.534585 5.327744 1.368939 0.000000 3.187014 3.425006 3.641762 2.996532 2.614449 3.499812 2.548912 2.351015 2.534998 4.461778 5.011422 4.125866 4.039748 4.910180 3.552225 1.379315 2.323429 0.000000 2.480054 3.880661 4.574711 2.810687 1.875033 3.803441 3.064061 2.378847 2.807205 2.859174 3.482624 2.173668 4.116229 4.667057 3.532529 1.435801 2.298050 2.309218 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:-1.4833,1.3477,-.0082;1.3249,1.9472,-.9509;1.6579,1.9955,-1.8525;1.9702,-1.7604,.8801;1.0474,-1.5305,1.0785;2.0349,1.5092,-.4102;1.9078,-2.2087,.0285;-.968,.8965,-.7251;-.0312,1.3087,-.8182;-2.2941,1.4679,1.4982;-3.2569,1.4475,1.5011;-2.0066,.6162,1.858;3.1522,.6266,.4379;3.6362,.9466,1.204;2.8064,-.2713,.6619;-1.0004,-.6249,-.4828;-2.2769,-1.0545,-.7277;-.024,-1.1837,-1.2809;-.676,-.813,.9031; 1.2803876 0.7630689 0.6610086 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= 2.49D-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 -707.067342880258 -707.067342880 1 7.049439754354e+02 -2.798458411298e+03 8.265071452219e+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 7.7188 160.63 0.0341 0.000 41 42 0.64200 41 43 -0.24773 41 44 0.12017 -706.783682066 2 Singlet-A 7.8820 157.30 0.0582 0.000 40 42 0.62162 40 43 -0.29047 3 Singlet-A 8.0880 153.29 0.0358 0.000 38 42 -0.32894 38 43 -0.18023 39 42 0.56917 39 43 -0.10978 39 44 -0.10322 4 Singlet-A 8.2132 150.96 0.0642 0.000 38 42 0.54123 38 43 0.16404 39 42 0.30504 39 43 -0.24534 39 44 -0.10673 5 Singlet-A 8.3312 148.82 0.0173 0.000 41 42 0.27735 41 43 0.62092 41 44 -0.14408 6 Singlet-A 8.5162 145.59 0.0164 0.000 40 42 0.32757 40 43 0.58647 40 45 0.10253 41 45 0.10620 7 Singlet-A 8.6961 142.58 0.0126 0.000 36 42 -0.23958 37 42 -0.36198 38 42 0.18304 39 42 0.19498 39 43 0.45396 39 44 0.13381 8 Singlet-A 8.8192 140.58 0.0022 0.000 35 42 -0.10898 40 43 -0.11122 41 43 0.18926 41 44 0.61134 41 45 0.13752 9 Singlet-A 8.8463 140.15 0.0014 0.000 37 42 0.56574 39 42 0.15698 39 43 0.33665 10 Singlet-A 8.8881 139.49 0.0095 0.000 35 42 -0.10716 36 42 0.63753 37 42 -0.14033 39 43 0.17989 11 Singlet-A 8.9689 138.24 0.0020 0.000 35 42 0.24808 40 43 0.17096 40 44 0.43566 40 45 -0.19456 40 46 -0.14050 41 44 0.14510 41 45 -0.30084 41 46 -0.12736 12 Singlet-A 9.0772 136.59 0.0039 0.000 35 42 0.59047 35 43 -0.10509 38 43 0.15313 40 44 -0.20048 40 45 0.11327 41 45 0.12174 13 Singlet-A 9.1313 135.78 0.0009 0.000 35 42 -0.13335 36 42 -0.10054 38 42 -0.22876 38 43 0.60941 14 Singlet-A 9.1644 135.29 0.0066 0.000 40 44 0.48739 40 45 0.24167 40 46 0.11349 41 45 0.38013 41 46 0.11265 15 Singlet-A 9.2713 133.73 0.0049 0.000 39 44 0.20342 40 45 0.47985 40 46 0.16583 41 44 0.16662 41 45 -0.35968 16 Singlet-A 9.2907 133.45 0.0098 0.000 39 43 -0.19819 39 44 0.57603 39 45 -0.12254 40 45 -0.15264 41 45 0.15857 17 Singlet-A 9.3553 132.53 0.0060 0.000 34 42 0.66847 35 43 0.14965 18 Singlet-A 9.4316 131.46 0.0345 0.000 33 42 0.47420 35 43 -0.15332 36 43 -0.23208 37 43 -0.39745 19 Singlet-A 9.5092 130.38 0.0124 0.000 33 42 0.41004 35 43 -0.22702 36 43 0.12150 37 43 0.48261 20 Singlet-A 9.5184 130.26 0.0031 0.000 35 43 -0.10183 36 43 0.62710 37 43 -0.24979 PT2017.100S Fri Apr 21 22:56:29 2023 -24.66001 -24.65058 -24.64259 -19.18617 -19.17148 -19.15439 -19.14106 -19.14062 -6.87426 -1.21126 -1.16883 -1.16439 -1.08633 -1.05932 -1.04556 -1.03460 -1.02082 -0.61206 -0.59608 -0.57896 -0.56960 -0.55518 -0.54990 -0.53713 -0.51204 -0.50363 -0.46301 -0.44399 -0.43904 -0.43017 -0.41902 -0.40599 -0.40042 -0.39478 -0.38461 -0.37799 -0.37629 -0.36380 -0.35263 -0.34103 -0.33363 -0.02158 -0.00102 0.02084 0.03435 0.05389 0.06619 0.07654 0.09845 0.10520 0.11174 0.12009 0.13232 0.13878 0.14161 0.15145 0.15720 0.16888 0.17096 0.17624 0.19135 0.20080 0.20356 0.21314 0.21927 0.22183 0.23312 0.24434 0.25782 0.26104 0.26318 0.27381 0.27974 0.28363 0.29009 0.29295 0.30477 0.31953 0.32840 0.34171 0.35028 0.35431 0.36004 0.37178 0.37757 0.39416 0.41561 0.43745 0.45789 0.47476 0.48807 0.49035 0.50114 0.51738 0.52352 0.53082 0.54917 0.57529 0.57794 0.59397 0.61885 0.62697 0.64210 0.65284 0.74613 0.89171 0.92019 0.92337 0.93688 0.95351 0.96185 0.97620 0.99789 1.01278 1.01516 1.03027 1.03485 1.05540 1.07473 1.07828 1.09393 1.14911 1.23071 1.24029 1.24717 1.26268 1.27097 1.27745 1.29693 1.31174 1.33012 1.33801 1.34818 1.35249 1.38378 1.38658 1.39591 1.41373 1.43153 1.44080 1.44241 1.45223 1.46029 1.47293 1.50982 1.52247 1.53561 1.55705 1.58795 1.59659 1.62873 1.67146 1.68713 1.70991 1.74040 1.74483 1.78825 1.83782 1.95080 1.98538 1.99160 2.00811 2.01299 2.02539 2.04146 2.06949 2.12898 2.17825 2.23653 2.26829 2.28109 2.30789 2.33677 2.35861 2.40507 2.45896 2.51479 2.54660 2.58486 2.60313 2.67907 2.70599 2.72546 2.73772 2.83041 3.06372 3.09174 3.09426 3.10485 3.11144 3.14921 3.17490 3.19762 3.22718 3.24901 3.27634 3.28896 3.29033 3.32656 3.40744 3.62345 3.65658 3.67448 3.72802 3.74881 3.77263 3.79365 3.80094 3.81605 3.82852 3.84027 3.84400 3.86143 3.87380 3.88292 3.89160 3.90768 3.95418 3.99131 4.07527 4.24978 4.26421 4.37394 4.62630 4.65113 4.95034 4.96316 4.97970 5.00692 5.05172 5.30177 5.33877 5.37155 5.40289 5.44463 5.58618 5.60539 5.64376 5.65681 5.74753 6.30411 6.31911 6.36039 6.37150 6.41084 6.44800 6.53812 6.57266 6.64458 14.53723 49.82808 49.86279 49.88544 49.90802 49.92867 66.81995 66.83531 66.84913 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 0.426632 -0.697528 0.274606 -0.565398 0.299477 0.442902 0.262050 -0.765545 0.558991 -0.554846 0.284304 0.286297 -0.716549 0.285870 0.430039 0.822002 -0.302817 -0.333959 -0.436527 -0.00000 0.6351 2.6250 1.3087 3.0012 -45.6518 -56.9916 -50.8819 -2.0753 -6.3928 -1.4843 5.5233 -5.8165 0.2932 -2.0753 -6.3928 -1.4843 -20.7720 -14.3267 -2.1374 4.4427 30.6523 29.9366 7.1099 12.1085 -12.3515 6.7579 -989.0637 -595.0921 -317.8212 -21.4867 -25.6066 0.9048 0.9893 -23.4520 -21.2439 -269.1902 -191.5037 -157.1141 37.7690 -19.7958 34.5003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0673429 RMSD=1.644e-09 PG=C01 [X(B1F3H10O5)] 0 -0.150866966 1.4078691924 -1.3783407493 0 2.1065759838 1.2890123187 0.6276907401 0 2.9966413249 0.9425954193 0.5098476646 0 -0.5388725823 -1.4412416205 2.3776286994 0 -1.0220965667 -1.0564120168 1.6279642387 0 1.8203422426 1.0280005601 1.5432175436 0 -0.0642066762 -2.1798348562 1.9786016938 0 0.4754027241 0.6592388034 -1.2039669079 0 1.1357401114 0.9006432325 -0.4543476986 0 -1.6727974387 2.1967597139 -1.425858259 0 -2.1171979721 2.2801878687 -2.2761968476 0 -2.169142079 1.530942649 -0.9279711802 0 1.2952869575 0.4396342322 3.0009021689 0 1.0280673367 0.9831261065 3.7470477528 0 0.6038642183 -0.2555122633 2.8802332772 0 -0.3371023004 -0.6307781078 -0.9799726058 0 -0.8872278458 -0.9857299053 -2.182205639 0 0.5190923635 -1.5580165789 -0.423492224 0 -1.3736224797 -0.2898809444 -0.0467319057 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:-.1509,1.4079,-1.3783;2.1066,1.289,.6277;2.9966,.9426,.5098;-.5389,-1.4412,2.3776;-1.0221,-1.0564,1.628;1.8203,1.028,1.5432;-.0642,-2.1798,1.9786;.4754,.6592,-1.204;1.1357,.9006,-.4543;-1.6728,2.1968,-1.4259;-2.1172,2.2802,-2.2762;-2.1691,1.5309,-.928;1.2953,.4396,3.0009;1.0281,.9831,3.747;.6039,-.2555,2.8802;-.3371,-.6308,-.98;-.8872,-.9857,-2.1822;.5191,-1.558,-.4235;-1.3736,-.2899,-.0467; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF62 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 41 559.9575920360 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) -0.0176442752 0.000000 3.022307 0.000000 3.699803 0.962345 0.000000 4.730252 4.185089 4.655228 0.000000 3.983666 4.036106 4.625632 0.971389 0.000000 3.544780 0.994106 1.568065 3.515579 3.525821 0.000000 4.914081 4.309311 4.612548 0.964391 1.517425 3.745837 0.000000 0.991498 2.532254 3.061714 4.274178 3.633978 3.080888 4.298867 0.000000 1.663250 1.504713 2.096279 4.038421 3.580831 2.115459 4.104688 1.027740 0.000000 1.714899 4.395990 5.208027 5.383990 4.509143 4.731113 5.773430 2.651032 3.242165 0.000000 2.330996 5.220657 5.975161 6.164271 5.251154 5.626733 6.496914 3.240175 3.975410 0.963082 0.000000 2.071573 4.556356 5.394330 4.734834 3.813519 4.719715 5.162246 2.798153 3.397623 0.968278 1.543301 0.000000 4.712389 2.647974 3.058256 2.700056 3.081133 1.657318 3.123290 4.289681 3.489518 5.611882 6.548318 5.350633 0.000000 5.276353 3.314685 3.788983 3.195022 3.585164 2.342345 3.784810 4.992283 4.203584 5.960414 6.917697 5.690172 0.961001 0.000000 4.633779 3.117314 3.574853 1.721747 2.203036 2.216943 2.227617 4.187358 3.569176 5.453371 6.357887 5.038195 0.987854 1.570204 0.000000 2.085537 3.498820 3.976043 3.459920 2.729783 3.711146 3.350703 1.540935 2.188789 3.158776 3.650022 2.834098 4.433716 5.178136 3.990919 0.000000 2.630160 4.693914 5.103923 4.595751 3.813211 5.026413 4.406310 2.349390 3.261333 3.364138 3.491114 3.090315 5.801693 6.534585 5.327744 1.368939 0.000000 3.187014 3.425006 3.641762 2.996532 2.614449 3.499812 2.548912 2.351015 2.534998 4.461778 5.011422 4.125866 4.039748 4.910180 3.552225 1.379315 2.323429 0.000000 2.480054 3.880661 4.574711 2.810687 1.875033 3.803441 3.064061 2.378847 2.807205 2.859174 3.482624 2.173668 4.116229 4.667057 3.532529 1.435801 2.298050 2.309218 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:-1.4833,1.3477,-.0082;1.3249,1.9472,-.9509;1.6579,1.9955,-1.8525;1.9702,-1.7604,.8801;1.0474,-1.5305,1.0785;2.0349,1.5092,-.4102;1.9078,-2.2087,.0285;-.968,.8965,-.7251;-.0312,1.3087,-.8182;-2.2941,1.4679,1.4982;-3.2569,1.4475,1.5011;-2.0066,.6162,1.858;3.1522,.6266,.4379;3.6362,.9466,1.204;2.8064,-.2713,.6619;-1.0004,-.6249,-.4828;-2.2769,-1.0545,-.7277;-.024,-1.1837,-1.2809;-.676,-.813,.9031; 1.2803876 0.7630689 0.6610086 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= 5.34D-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 -707.071346455465 -707.106179532254 -0.034833076789 -707.106350946123 -0.000171413869 -707.106617005858 -0.000266059735 -707.106631755141 -0.000014749283 -707.106632791191 -0.000001036050 -707.106632864539 -0.000000073348 -707.106632875339 -0.000000010800 -707.106632875363 -0.000000000024 -707.106632875453 -0.000000000089 -707.106632875 10 7.048287054287e+02 -2.798640412517e+03 8.267651264524e+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. PT952.600S Fri Apr 21 22:58:28 2023 -24.65637 -24.64697 -24.63961 -19.18301 -19.17040 -19.15342 -19.13996 -19.13931 -6.86235 -1.20569 -1.16391 -1.15969 -1.08277 -1.05670 -1.04335 -1.03208 -1.01844 -0.60839 -0.59149 -0.57630 -0.56746 -0.55286 -0.54690 -0.53287 -0.50763 -0.49942 -0.46146 -0.44296 -0.43717 -0.42857 -0.41664 -0.40413 -0.39881 -0.39240 -0.38345 -0.37631 -0.37456 -0.36319 -0.35218 -0.34051 -0.33307 -0.02131 -0.00106 0.02027 0.03390 0.05290 0.06477 0.07452 0.09653 0.10281 0.11107 0.11883 0.13109 0.13614 0.13957 0.14866 0.15363 0.16595 0.16881 0.17420 0.18825 0.19698 0.19998 0.20795 0.21342 0.21957 0.22311 0.23665 0.24647 0.25235 0.25884 0.26010 0.27007 0.27645 0.28603 0.28701 0.29900 0.30326 0.31377 0.33113 0.34315 0.34603 0.34959 0.36037 0.36949 0.37934 0.40242 0.41457 0.42358 0.42869 0.44793 0.45782 0.46722 0.47167 0.48819 0.49476 0.50158 0.50622 0.52631 0.53250 0.55154 0.56469 0.58076 0.59153 0.59304 0.60598 0.61969 0.62512 0.63880 0.64044 0.66514 0.67172 0.67903 0.70406 0.72694 0.74160 0.76595 0.77796 0.80078 0.80986 0.81596 0.82673 0.83947 0.85710 0.86516 0.88247 0.88515 0.90443 0.92357 0.93305 0.94113 0.95741 0.97142 0.98229 0.99944 1.01299 1.01667 1.02805 1.04276 1.04493 1.05593 1.06093 1.06800 1.08942 1.09435 1.11266 1.12267 1.13376 1.13706 1.15388 1.16085 1.16479 1.18989 1.19599 1.21519 1.22265 1.23350 1.24498 1.26129 1.26949 1.29239 1.29952 1.30400 1.31927 1.32974 1.34230 1.35291 1.36096 1.36291 1.37913 1.38642 1.39048 1.40245 1.41563 1.42314 1.44418 1.45728 1.46574 1.48236 1.49651 1.51223 1.52509 1.53665 1.54856 1.55925 1.56827 1.57760 1.58523 1.61854 1.63086 1.65215 1.66060 1.67754 1.68293 1.72324 1.73448 1.73840 1.75843 1.77037 1.81304 1.82916 1.86676 1.90979 1.93310 1.94776 2.00728 2.01629 2.06117 2.13639 2.17597 2.19822 2.21094 2.23441 2.24134 2.28603 2.33990 2.35600 2.47527 2.54179 2.57988 2.62862 2.66057 2.67952 2.70494 2.71396 2.74026 2.75958 2.78836 2.80240 2.82116 2.84822 2.89624 3.00108 3.00826 3.03409 3.09899 3.12089 3.16381 3.16493 3.20305 3.22897 3.25968 3.27332 3.29904 3.31810 3.32476 3.33779 3.35080 3.37849 3.39031 3.39617 3.40801 3.45205 3.45578 3.47727 3.49917 3.53903 3.54328 3.56288 3.62630 3.65631 3.68499 3.73404 3.77773 3.79118 3.81028 3.93223 3.98745 4.00334 4.01525 4.03600 4.09107 4.13265 4.16230 4.18231 4.20285 4.24270 4.25758 4.27997 4.29255 4.32800 4.35157 4.55266 4.61106 4.62315 4.63822 4.64212 4.64475 4.66389 4.68076 4.68385 4.70819 4.72508 4.72931 4.74574 4.75194 4.78235 4.79946 4.83223 4.83911 4.85199 4.89769 4.92143 4.93464 4.95541 4.97361 4.99645 5.00252 5.03143 5.05975 5.07271 5.08245 5.10166 5.12571 5.14846 5.17471 5.18683 5.19572 5.21840 5.22324 5.22833 5.24734 5.26629 5.27336 5.28267 5.32545 5.35473 5.37751 5.38647 5.40989 5.43617 5.45588 5.45940 5.50242 5.50662 5.53907 5.54858 5.56873 5.58829 5.59357 5.61015 5.65906 5.66919 5.72250 5.72552 5.72678 5.78028 5.79807 5.80575 5.85464 5.89661 6.07433 6.37910 6.44601 6.46849 6.50273 6.51878 6.61012 6.64545 6.64855 6.65369 6.65598 6.68744 6.71381 6.72694 6.74599 6.78039 6.79037 6.87880 6.89560 6.93003 6.93008 6.94140 6.94786 6.97566 6.98047 7.00917 7.01905 7.03904 7.06228 7.08519 7.12207 7.19412 7.24859 7.31642 7.35839 7.43348 7.46488 7.49077 7.62805 7.98938 8.02810 14.33942 14.35362 14.35533 14.37767 14.38347 14.39299 14.39529 14.40845 14.41750 14.43051 14.43994 14.44347 14.46347 14.49258 14.57473 14.64485 14.64836 14.65555 14.66017 14.77068 14.95372 15.02269 15.03886 15.04590 15.08767 16.01607 19.33443 19.34297 19.36158 19.36785 19.37625 19.38529 19.38902 19.43484 19.44949 19.46074 19.49473 19.51529 19.58933 19.60537 19.61559 49.95541 49.99073 50.01498 50.02299 50.08982 66.99399 67.05847 67.09171 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 0.450300 -0.726718 0.234612 -0.578895 0.312307 0.490027 0.246708 -1.077633 0.675785 -0.537763 0.235424 0.299777 -0.708884 0.238040 0.463066 1.118910 -0.365135 -0.291713 -0.478215 -0.00000 0.6988 2.7083 1.3015 3.0850 -45.4460 -56.1726 -50.5742 -2.2520 -6.1964 -1.4469 5.2850 -5.4416 0.1567 -2.2520 -6.1964 -1.4469 -18.9056 -12.9149 -2.2352 4.3105 30.0053 28.9536 7.1452 11.7789 -11.5030 6.1010 -986.2816 -589.4896 -317.3907 -21.7556 -24.2225 -0.7337 1.9856 -21.9995 -20.9823 -266.3886 -192.3195 -155.0100 36.5092 -19.5308 32.9915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1066329 RMSD=2.072e-09 Dipole=0.1376943,1.1458978,0.3756138 Quadrupole=3.6380804,-3.3839298,-0.2541507,-2.8966964,3.2100631,-3.1659382 PG=C01 [X(B1F3H10O5)] 0 -0.150866966 1.4078691924 -1.3783407493 0 2.1065759838 1.2890123187 0.6276907401 0 2.9966413249 0.9425954193 0.5098476646 0 -0.5388725823 -1.4412416205 2.3776286994 0 -1.0220965667 -1.0564120168 1.6279642387 0 1.8203422426 1.0280005601 1.5432175436 0 -0.0642066762 -2.1798348562 1.9786016938 0 0.4754027241 0.6592388034 -1.2039669079 0 1.1357401114 0.9006432325 -0.4543476986 0 -1.6727974387 2.1967597139 -1.425858259 0 -2.1171979721 2.2801878687 -2.2761968476 0 -2.169142079 1.530942649 -0.9279711802 0 1.2952869575 0.4396342322 3.0009021689 0 1.0280673367 0.9831261065 3.7470477528 0 0.6038642183 -0.2555122633 2.8802332772 0 -0.3371023004 -0.6307781078 -0.9799726058 0 -0.8872278458 -0.9857299053 -2.182205639 0 0.5190923635 -1.5580165789 -0.423492224 0 -1.3736224797 -0.2898809444 -0.0467319057