Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 5H2O-BF3/ CONF24 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2208,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6045,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070919/Gau-12151.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070919/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF24/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/ CONF24 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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0198 1.5353 0.9878 0.9601 1.5248 1.6985 0.9592 0.9671 1.7256 1.0207 1.5306 0.9594 0.9668 0.9602 0.9866 1.3911 1.376 1.3905 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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 4 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 15 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 105.8985 104.3672 112.9714 105.0898 116.4078 98.7873 110.0063 113.4833 115.5081 113.4518 98.3536 105.4425 109.3214 103.5638 105.6673 164.1003 106.6869 109.072 106.924 111.3274 110.8638 111.724 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 8 2 2 8 2 2 1 3 9 1 3 9 13 10 8 13 10 8 7 16 12 7 16 12 -1 -1 -1 -2 -2 -2 174.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.5649 176.5669 184.2169 178.8615 180.0013 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 6 6 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 14 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 13 13 8 8 8 8 10 10 10 10 7 13 13 13 13 15 15 16 16 16 16 16 16 15 15 1 16 1 16 11 12 11 12 15 14 15 14 15 13 13 17 18 19 17 18 19 4 4 -177.5264 -47.0831 -63.5975 66.8458 157.3052 -94.0522 -86.5253 22.1173 120.5168 68.4365 179.4869 -61.7182 49.3322 -97.7619 14.0078 -63.8854 56.4709 177.439 167.7538 -71.8898 49.0783 -21.36 93.5478 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 404 267 553.5316667783 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= 2.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 40 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00054 0.00150 0.00290 0.00399 0.00543 0.01125 0.01720 0.01780 0.02123 0.02523 0.02637 0.03202 0.03659 0.04058 0.04171 0.05319 0.06421 0.06637 0.06988 0.07365 0.08823 0.10025 0.10623 0.11080 0.11948 0.12370 0.13327 0.14068 0.16189 0.16781 0.19736 0.23062 0.25061 0.25204 0.34106 0.42569 0.44188 0.44639 0.46425 0.48623 0.49401 0.50947 0.54269 0.55419 0.55564 0.55644 0.55737 0.60576 1.33084 2.77069 -5.64357510e-09 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 1.91215 2.99172 1.86475 1.81822 2.99197 3.26081 1.81599 1.83767 3.29928 1.90998 2.90708 1.81736 1.83751 1.81945 1.86187 2.64441 2.61210 2.64379 1.85843 1.86339 2.06740 1.86822 2.29225 1.78059 1.92852 1.95599 1.99196 2.16738 1.73763 1.85901 1.97367 1.82965 1.84704 2.80604 1.85515 1.89517 1.85646 1.95005 1.94236 1.95854 3.02319 2.85171 3.06183 3.18965 3.12391 3.12039 -2.86401 -0.62852 -0.78208 1.45342 2.29210 -2.00101 -1.83565 0.15443 2.45209 1.13327 3.11011 -1.10275 0.87409 -2.36223 -0.16487 -1.13078 0.96965 3.08087 2.94356 -1.23920 0.87202 -0.16894 1.92156 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00007 0.00001 -0.00000 0.00010 -0.00005 -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00006 -0.00004 0.00008 -0.00002 0.00002 -0.00010 -0.00005 -0.00000 -0.00006 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00009 -0.00007 0.00016 -0.00002 -0.00001 0.00044 0.00031 0.00049 0.00036 -0.00034 -0.00028 -0.00026 -0.00020 0.00002 0.00033 0.00022 0.00049 0.00039 -0.00018 -0.00010 -0.00008 -0.00007 -0.00008 0.00002 0.00003 0.00002 -0.00025 -0.00039 -0.00000 0.00007 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00022 -0.00002 -0.00007 -0.00005 -0.00002 -0.00024 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00006 0.00001 0.00020 -0.00001 0.00020 0.00005 0.00023 0.00007 0.00016 -0.00003 0.00017 -0.00001 -0.00028 -0.00019 -0.00017 -0.00004 -0.00003 0.00022 0.00001 -0.00009 -0.00010 -0.00011 0.00007 0.00007 0.00006 0.00011 0.00012 -0.00001 0.00014 0.00001 0.00000 0.00014 -0.00007 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00005 0.00002 0.00003 -0.00024 0.00002 -0.00008 -0.00011 -0.00007 -0.00016 -0.00005 0.00000 -0.00011 -0.00001 -0.00001 -0.00013 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00007 -0.00001 0.00017 0.00018 -0.00002 0.00065 0.00036 0.00071 0.00043 -0.00019 -0.00030 -0.00009 -0.00020 -0.00026 0.00014 0.00005 0.00045 0.00036 0.00005 -0.00009 -0.00018 -0.00017 -0.00019 0.00009 0.00010 0.00008 -0.00014 -0.00028 1.91214 2.99186 1.86476 1.81822 2.99211 3.26074 1.81599 1.83768 3.29924 1.90997 2.90707 1.81737 1.83751 1.81945 1.86189 2.64438 2.61213 2.64381 1.85844 1.86344 2.06741 1.86825 2.29202 1.78061 1.92843 1.95588 1.99190 2.16721 1.73758 1.85901 1.97355 1.82964 1.84703 2.80590 1.85516 1.89515 1.85647 1.95006 1.94236 1.95852 3.02317 2.85179 3.06182 3.18982 3.12408 3.12037 -2.86337 -0.62816 -0.78136 1.45385 2.29192 -2.00131 -1.83574 0.15423 2.45183 1.13341 3.11016 -1.10230 0.87445 -2.36218 -0.16496 -1.13096 0.96948 3.08068 2.94365 -1.23910 0.87210 -0.16908 1.92128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001401 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.063811e-09 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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0119 1.5832 0.9868 0.9622 1.5833 1.7255 0.961 0.9725 1.7459 1.0107 1.5384 0.9617 0.9724 0.9628 0.9853 1.3994 1.3823 1.399 -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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 4 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 15 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 106.4803 106.7645 118.4532 107.0412 131.3365 102.0205 110.4959 112.0699 114.1311 124.1815 99.5588 106.5132 113.0828 104.8314 105.8279 160.7742 106.2923 108.585 106.3672 111.7296 111.2888 112.2161 -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 8 2 2 8 2 1 3 9 1 3 13 10 8 13 10 7 16 12 7 16 -1 -1 -1 -2 -2 173.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.3912 175.4297 182.7532 178.9867 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 13 8 8 8 8 10 10 10 10 7 13 13 13 13 15 15 16 16 16 16 16 16 15 1 16 1 16 11 12 11 12 15 14 15 14 15 13 13 17 18 19 17 18 19 4 -164.0959 -36.0116 -44.8096 83.2746 131.3278 -114.6492 -105.1748 8.8482 140.4946 64.9317 178.1962 -63.1828 50.0817 -135.3457 -9.4464 -64.7889 55.5566 176.5209 168.6534 -71.0011 49.9632 -9.6797 -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) -0.0175494073 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:1.3368,-.3718,.2869;1.0791,2.6312,-.3251;.3364,2.9741,-.8788;.9083,-3.4982,.7521;.446,-3.8962,1.4923;.9782,3.0444,.5355;.2207,-3.0599,.2321;.6579,.1221,-.292;.8598,1.1226,-.2904;-1.1245,3.1944,-1.7168;-1.0285,3.1477,-2.6702;-1.5589,2.3694,-1.461;2.2243,-1.2024,1.2248;2.0305,-.9682,2.1357;1.8866,-2.1221,1.1086;-.7934,-.2581,.0112;-.9293,-1.6046,-.3108;-1.0475,-.0344,1.3449;-1.5972,.5299,-.8051; 0.000000 3.075502 0.000000 3.681698 0.987829 0.000000 3.189761 6.225669 6.699130 0.000000 3.829907 6.805205 7.268840 0.959155 0.000000 3.443946 0.960053 1.554699 6.546572 7.026453 0.000000 2.911152 5.782385 6.136569 0.967129 1.529150 6.158637 0.000000 1.019774 2.544415 2.929500 3.776167 4.401761 3.054086 3.254384 0.000000 1.671519 1.524819 2.012062 4.737201 5.342076 2.095093 4.263214 1.020694 0.000000 4.773925 2.666415 1.698498 7.417468 7.939876 3.084901 6.687622 3.827019 3.203804 0.000000 5.169707 3.195038 2.258828 7.722146 8.313678 3.783419 6.965503 4.201675 3.651070 0.959376 0.000000 4.353672 2.884060 2.072853 6.739009 7.211110 3.298265 5.959151 3.366207 2.962261 0.966795 1.532658 0.000000 1.535330 4.290699 5.043104 2.688093 3.238881 4.479207 2.906914 2.551188 3.092458 6.260922 6.683952 5.855256 0.000000 2.062728 4.462753 5.243945 3.094243 3.390838 4.446214 3.357713 2.994388 3.409930 6.490179 7.028115 6.079430 0.960227 0.000000 2.010278 5.030071 5.685507 1.725581 2.317292 5.277013 2.103060 2.916833 3.679649 6.731641 7.109731 6.216786 0.986635 1.551506 0.000000 2.150971 3.459330 3.537724 3.734095 4.118998 3.784120 2.987943 1.530612 2.174890 3.874909 4.340987 3.107576 3.386878 3.604424 3.444044 0.000000 2.648048 4.687764 4.784229 2.844763 3.224058 5.095830 1.932729 2.345381 3.261680 5.004460 5.306604 4.184700 3.530560 3.892361 3.195601 1.391126 0.000000 2.630213 3.796894 3.988827 4.021800 4.143240 3.773212 3.464230 2.369051 2.765911 4.450225 5.123136 3.729984 3.476076 3.312286 3.608813 1.375969 2.284920 0.000000 3.257919 3.436318 3.117427 4.992860 5.389226 3.840896 4.155457 2.348459 2.579358 2.855518 3.264135 1.953308 4.661044 4.904349 4.778355 1.390467 2.290510 2.289761 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:.7923,1.1494,-.3015;-2.1917,1.8289,.003;-2.8864,1.1439,-.1522;3.6595,-.2291,-.5328;4.1604,-.6054,.1935;-2.2854,2.0954,.9205;2.9051,-.8223,-.6523;-.0306,.5692,-.463;-.8784,1.1058,-.2755;-3.7553,-.3024,-.347;-4.0253,-.4666,-1.2528;-3.0342,-.9235,-.1768;2.0985,1.8868,.0258;2.1598,2.0185,.975;2.7983,1.2282,-.1975;.0461,-.8006,.2156;1.1089,-1.4787,-.3725;.2506,-.6232,1.5646;-1.1574,-1.4478,-.0418; 1.7261173 0.6480273 0.5344698 -24.64986 -24.64815 -24.63850 -19.17306 -19.15990 -19.15936 -19.15820 -19.15545 -6.86592 -1.20825 -1.16566 -1.15908 -1.07802 -1.05944 -1.05328 -1.04276 -1.03732 -0.60205 -0.59653 -0.57721 -0.57511 -0.56727 -0.56191 -0.53231 -0.50930 -0.50499 -0.45737 -0.44347 -0.43223 -0.42284 -0.41823 -0.41650 -0.40869 -0.39711 -0.38924 -0.37058 -0.37034 -0.35722 -0.35509 -0.35027 -0.34443 -0.02116 -0.00622 0.01827 0.04049 0.04643 0.05700 0.09112 0.10069 0.10704 0.11398 0.11699 0.12675 0.14447 0.14540 0.14901 0.15521 0.15963 0.16548 0.17012 0.18102 0.19711 0.20103 0.21268 0.22540 0.22620 0.24551 0.24706 0.25120 0.25908 0.26341 0.27187 0.27676 0.28696 0.29190 0.29482 0.30933 0.31946 0.32568 0.33351 0.34848 0.35862 0.36592 0.38520 0.39766 0.41349 0.42039 0.44419 0.46024 0.47150 0.47974 0.49194 0.51467 0.51870 0.52896 0.54440 0.55492 0.56443 0.58223 0.59918 0.60409 0.64250 0.64828 0.66190 0.74604 0.89151 0.92452 0.92976 0.94308 0.94990 0.96068 0.97143 0.97919 1.00084 1.00424 1.01959 1.03530 1.04987 1.05714 1.06149 1.08998 1.15293 1.20620 1.23084 1.23530 1.25214 1.26834 1.27571 1.29310 1.31260 1.33131 1.33755 1.35433 1.36307 1.38234 1.39390 1.39474 1.40440 1.41367 1.42343 1.45274 1.45690 1.47422 1.48843 1.49321 1.52794 1.53843 1.56897 1.58333 1.59662 1.60966 1.62884 1.66455 1.69518 1.72140 1.73990 1.77027 1.86551 1.95514 1.96157 1.98463 1.99019 2.00036 2.01065 2.04933 2.08485 2.16728 2.19521 2.25884 2.26723 2.27766 2.31841 2.33956 2.35099 2.40415 2.51486 2.56097 2.57462 2.62794 2.64292 2.65012 2.70495 2.73189 2.82353 2.84165 3.06552 3.07839 3.08661 3.09347 3.14039 3.15663 3.17884 3.18226 3.19958 3.25550 3.27715 3.28894 3.30709 3.30804 3.43031 3.59176 3.64497 3.66764 3.68907 3.76822 3.77726 3.79571 3.80476 3.81043 3.83879 3.84296 3.85397 3.86593 3.88071 3.88399 3.88999 3.91067 3.97447 3.97967 4.09606 4.26862 4.28248 4.39712 4.65385 4.66929 4.94077 4.96134 4.97491 4.98670 5.05804 5.32965 5.34530 5.35629 5.36240 5.51828 5.59266 5.59776 5.63534 5.63793 5.77111 6.29279 6.31874 6.36631 6.40000 6.41023 6.44893 6.46051 6.60082 6.69079 14.56145 49.84407 49.85778 49.87192 49.89923 49.94151 66.82317 66.83692 66.84572 1-A. -0.1321 1.8478 1.0595 2.1341 -42.2668 -57.4050 -53.5445 -1.8623 10.8270 7.6481 8.8053 -6.3329 -2.4724 -1.8623 10.8270 7.6481 18.7330 -7.8559 -2.8055 -1.2616 -16.2636 9.8695 -14.0760 5.8359 16.5118 -6.2173 -1508.4285 -549.1203 -163.5228 -42.0345 221.3775 -9.1008 35.0148 21.3409 16.6151 -343.5291 -250.5574 -97.8936 42.0203 0.8329 6.1824 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0867;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; 0.000000 3.133823 0.000000 3.744545 0.986783 0.000000 3.189638 6.267798 6.726537 0.000000 4.067305 7.124287 7.556448 0.960981 0.000000 3.533696 0.962161 1.561467 6.671555 7.484609 0.000000 2.950488 5.835728 6.173396 0.972454 1.554634 6.298222 0.000000 1.011866 2.591911 3.001839 3.744210 4.612205 3.179010 3.263694 0.000000 1.661810 1.583282 2.093277 4.707378 5.572179 2.210006 4.261156 1.010719 0.000000 4.804701 2.685913 1.725546 7.369086 8.118051 3.145762 6.639272 3.886135 3.271321 0.000000 5.482571 3.359455 2.401464 7.956123 8.717597 3.906681 7.198204 4.520610 3.951609 0.961707 0.000000 4.338893 2.912974 2.116663 6.628882 7.336601 3.455329 5.844621 3.384002 2.996452 0.972369 1.549832 0.000000 1.583150 4.421587 5.158760 2.695810 3.452703 4.604835 2.947586 2.590011 3.143971 6.319222 7.037597 5.863239 0.000000 2.151414 4.638870 5.378365 3.153358 3.734059 4.634852 3.411382 3.092976 3.515707 6.539324 7.338012 6.106858 0.962810 0.000000 2.067765 5.152609 5.798171 1.745906 2.487560 5.419778 2.168188 2.961792 3.727777 6.784927 7.465298 6.214499 0.985259 1.554093 0.000000 2.135460 3.476029 3.531505 3.687229 4.360480 3.967491 2.923570 1.538361 2.158572 3.783616 4.439758 2.998175 3.394646 3.682657 3.461088 0.000000 2.636617 4.720835 4.817616 2.748314 3.331191 5.270871 1.826660 2.352148 3.252589 4.979061 5.503081 4.119716 3.510337 3.933174 3.181899 1.399360 0.000000 2.602211 3.793255 3.903875 4.026040 4.535315 3.959619 3.396374 2.373319 2.739112 4.207250 5.024688 3.516644 3.463183 3.372519 3.613888 1.382265 2.302415 0.000000 3.247006 3.418620 3.086208 4.933121 5.588777 4.025568 4.088139 2.353041 2.561740 2.748922 3.265856 1.832581 4.683476 4.997776 4.805152 1.399032 2.310215 2.308747 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:.8207,1.1652,-.2989;-2.2365,1.845,-.1885;-2.9222,1.1355,-.1942;3.6404,-.3183,-.4495;4.3877,-.7736,-.0525;-2.3786,2.3556,.6146;2.8887,-.9351,-.4317;.0125,.6039,-.5346;-.8382,1.1304,-.3905;-3.7211,-.3923,-.1222;-4.2966,-.7341,-.8127;-2.9459,-.9786,-.093;2.1741,1.8703,.1225;2.2246,2.0573,1.0656;2.8739,1.2003,-.0565;.0329,-.7634,.1701;1.139,-1.4518,-.3406;.1438,-.5555,1.5321;-1.1644,-1.4011,-.1719; 1.7624147 0.6453275 0.5310118 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= 2.66D-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 -5.19604324e-02 7.26971827e-01 4.16823786e-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 -0.002553969 0.001599804 -0.001544114 0.000972782 -0.000142466 -0.000925099 -0.000530859 0.001667263 -0.000130589 0.003806128 0.000438119 -0.000459010 -0.001684626 -0.002632257 0.002298902 0.000552487 0.002221817 0.002542076 -0.004780059 0.002368051 -0.002614522 0.003391119 0.000694274 -0.001045052 -0.001164017 -0.003378638 0.000294888 0.002088161 0.001828958 0.001617064 -0.000828479 0.000736464 -0.003881944 -0.002840537 -0.005030967 0.001292366 0.001563634 0.000017282 -0.001759771 0.000340976 0.000423201 0.003316163 0.000415903 -0.001418400 0.000938685 0.000712015 0.000035607 -0.001890694 0.002355773 -0.008345598 -0.001082399 0.000421842 0.001660128 0.008075641 -0.002238274 0.007257356 -0.005042591 0.008345598 0.002754626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068751797582 -707.068752390430 -0.000000592848 -707.068752391575 -0.000000001145 -707.068752397619 -0.000000006044 -707.068752397882 -0.000000000264 -707.068752397881 0.000000000002 -707.068752398 6 7.049468030397e+02 -2.783447767088e+03 8.190557422087e+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) PT10133S Fri Apr 21 22:35:51 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 0.552589 -0.672507 0.407593 -0.580415 0.271485 0.272193 0.307651 -0.927821 0.563657 -0.578580 0.272814 0.315592 -0.675501 0.270056 0.422722 0.937698 -0.409482 -0.331616 -0.418129 0.00000 -24.65426 -24.65231 -24.64011 -19.17976 -19.15427 -19.15418 -19.15094 -19.14823 -6.87266 -1.20897 -1.16906 -1.16013 -1.07981 -1.04955 -1.04569 -1.03400 -1.03167 -0.60553 -0.59928 -0.57440 -0.57298 -0.56035 -0.55648 -0.52966 -0.50876 -0.50617 -0.45290 -0.43921 -0.43171 -0.41889 -0.41792 -0.41424 -0.40448 -0.39747 -0.38999 -0.37347 -0.36957 -0.35280 -0.35059 -0.34502 -0.33960 -0.01633 -0.00121 0.02089 0.04128 0.04858 0.05720 0.09271 0.09765 0.10795 0.12041 0.12130 0.12587 0.14577 0.14905 0.15256 0.15709 0.16535 0.17122 0.17565 0.18258 0.19658 0.20339 0.21465 0.22293 0.23167 0.23821 0.24657 0.25542 0.26093 0.26525 0.26985 0.28025 0.29121 0.29381 0.29725 0.30636 0.31495 0.32696 0.33522 0.34206 0.35998 0.36544 0.37941 0.39295 0.40537 0.40883 0.44659 0.46839 0.47492 0.48397 0.49028 0.49588 0.51150 0.51721 0.54176 0.55096 0.57090 0.57677 0.59399 0.62265 0.64423 0.65307 0.66119 0.74937 0.90197 0.91743 0.92527 0.94780 0.96453 0.97576 0.98586 0.99190 1.00376 1.01082 1.01299 1.03379 1.05210 1.06826 1.08212 1.08956 1.15129 1.22359 1.23605 1.24025 1.24755 1.27667 1.29520 1.30675 1.31167 1.33238 1.34203 1.35907 1.36295 1.37661 1.38806 1.39184 1.39862 1.40926 1.42343 1.44171 1.45250 1.46294 1.47778 1.49320 1.51489 1.52766 1.56435 1.57627 1.58602 1.59741 1.62420 1.67166 1.71245 1.73463 1.75878 1.76517 1.86438 1.93898 1.96432 1.98241 1.99634 2.00873 2.01929 2.05561 2.08436 2.22541 2.23263 2.24659 2.26228 2.27124 2.29875 2.33908 2.35924 2.41708 2.43995 2.48069 2.52178 2.59596 2.64741 2.66500 2.67408 2.69516 2.80091 2.82712 3.07099 3.08171 3.09749 3.10293 3.14005 3.16406 3.18243 3.18814 3.20384 3.26021 3.27939 3.28656 3.29722 3.30327 3.41270 3.62487 3.66138 3.69598 3.70153 3.73991 3.77631 3.78707 3.80665 3.80899 3.83561 3.83860 3.86505 3.87376 3.87745 3.88508 3.88926 3.89948 3.96986 3.97408 4.07992 4.25005 4.26524 4.38299 4.65127 4.66690 4.93881 4.95113 4.96454 4.98620 5.05615 5.32932 5.35255 5.35457 5.36174 5.47688 5.59749 5.60645 5.64091 5.64518 5.73079 6.29120 6.31258 6.36177 6.40077 6.42250 6.45282 6.46408 6.59722 6.72285 14.53946 49.84601 49.85344 49.87066 49.89385 49.93465 66.81874 66.83397 66.84396 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 0.542959 -0.667581 0.403317 -0.612945 0.287135 0.271432 0.302282 -0.889854 0.561838 -0.608400 0.281358 0.316363 -0.664771 0.270235 0.407719 0.916633 -0.394325 -0.320610 -0.402786 -0.00000 -8.69282292e-03 6.34331410e-01 4.34255681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0221 1.6123 1.1038 1.9541 -35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905 13.3860 -4.9755 -8.4104 -2.5338 9.0822 7.8905 16.7284 -1.0100 0.5514 -5.8565 -27.5877 2.6219 -5.3804 4.6926 17.7484 -7.0359 -1200.6324 -518.4141 -160.0467 -43.7970 184.5293 -26.3974 40.9626 15.1335 14.7313 -312.5190 -289.7834 -99.7529 57.7395 -0.7631 12.3129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0687524 6.753E-9 6.146E-6 -9.530285,6.4963006,3.0339843,1.5905759,5.9060111,-7.1375849 C01 [X(B1F3H10O5)] 0.3841794 0.3490663 0.567088 -0.000002720 0.000004285 0.000004255 0.000001157 -0.000002518 0.000001441 -0.000001924 0.000002253 -0.000000581 0.000005310 -0.000005767 -0.000007483 0.000002519 -0.000000188 0.000007364 0.000002988 0.000002483 -0.000001160 -0.000008947 0.000008734 -0.000007904 0.000000738 0.000002097 -0.000006720 -0.000000912 -0.000004335 -0.000000933 -0.000002096 0.000004871 0.000010364 0.000003575 0.000000507 -0.000003501 0.000000149 -0.000008045 -0.000000337 0.000001830 0.000010258 -0.000011218 -0.000000621 0.000000159 0.000001858 0.000002708 -0.000018384 0.000013867 0.000003269 -0.000008757 -0.000014284 -0.000000358 0.000003583 0.000001088 -0.000003083 0.000003367 0.000015322 -0.000003582 0.000005397 -0.000001439 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0866;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 5H2O-BF3/ CONF24 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0867;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; Optimization 5H2O-BF3/ CONF24 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/CONF24/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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 15 9 16 11 12 14 15 17 18 19 1.0119 1.5832 0.9868 0.9622 1.5833 1.7255 0.961 0.9725 1.7459 1.0107 1.5384 0.9617 0.9724 0.9628 0.9853 1.3994 1.3823 1.399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 4 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 15 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 13 17 18 19 18 19 19 106.4803 106.7645 118.4532 107.0412 131.3365 102.0205 110.4959 112.0699 114.1311 124.1815 99.5588 106.5132 113.0828 104.8314 105.8279 160.7742 106.2923 108.585 106.3672 111.7296 111.2888 112.2161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 2 2 8 2 2 1 3 9 1 3 9 13 10 8 13 10 8 7 16 12 7 16 12 -1 -1 -1 -2 -2 -2 173.2157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.3912 175.4297 182.7532 178.9867 178.7854 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 6 6 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 14 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 13 13 8 8 8 8 10 10 10 10 7 13 13 13 13 15 15 16 16 16 16 16 16 15 15 1 16 1 16 11 12 11 12 15 14 15 14 15 13 13 17 18 19 17 18 19 4 4 -164.0959 -36.0116 -44.8096 83.2746 131.3278 -114.6492 -105.1748 8.8482 140.4946 64.9317 178.1962 -63.1828 50.0817 -135.3457 -9.4464 -64.7889 55.5566 176.5209 168.6534 -71.0011 49.9632 -9.6797 110.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00046 0.00060 0.00157 0.00256 0.00340 0.00539 0.00669 0.01010 0.01338 0.01509 0.01596 0.01945 0.02187 0.02218 0.02369 0.02515 0.02994 0.03099 0.03468 0.03653 0.03850 0.04420 0.05770 0.06333 0.07817 0.08152 0.08783 0.09774 0.10522 0.10989 0.11591 0.13026 0.18669 0.20026 0.29185 0.30819 0.33394 0.37519 0.38792 0.40659 0.45704 0.46257 0.49168 0.49347 0.53733 0.53978 0.54193 0.54470 1.04832 1.14082 Angle between quadratic step and forces= 82.40 degrees. 1 2 3 0.00353772 0.00000790 0.00000000 0.00000453 0.00000026 0.00000026 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 1.91215 2.99172 1.86475 1.81822 2.99197 3.26081 1.81599 1.83767 3.29928 1.90998 2.90708 1.81736 1.83751 1.81945 1.86187 2.64441 2.61210 2.64379 1.85843 1.86339 2.06740 1.86822 2.29225 1.78059 1.92852 1.95599 1.99196 2.16738 1.73763 1.85901 1.97367 1.82965 1.84704 2.80604 1.85515 1.89517 1.85646 1.95005 1.94236 1.95854 3.02319 2.85171 3.06183 3.18965 3.12391 3.12039 -2.86401 -0.62852 -0.78208 1.45342 2.29210 -2.00101 -1.83565 0.15443 2.45209 1.13327 3.11011 -1.10275 0.87409 -2.36223 -0.16487 -1.13078 0.96965 3.08087 2.94356 -1.23920 0.87202 -0.16894 1.92156 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00002 0.00016 -0.00027 0.00002 0.00004 0.00028 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 0.00008 -0.00001 0.00019 0.00042 0.00088 -0.00010 -0.00149 0.00002 -0.00008 -0.00034 0.00027 -0.00126 -0.00021 -0.00012 -0.00063 -0.00017 -0.00006 -0.00050 -0.00000 -0.00004 0.00004 -0.00006 0.00005 0.00001 -0.00027 0.00031 0.00046 0.00037 0.00073 -0.00014 0.00562 0.00524 0.00693 0.00655 -0.00385 -0.00472 -0.00221 -0.00308 -0.00193 0.00218 0.00165 0.00222 0.00168 0.00057 -0.00090 -0.00193 -0.00203 -0.00201 -0.00176 -0.00186 -0.00184 0.00012 -0.00071 0.00003 -0.00004 0.00003 -0.00002 0.00016 -0.00027 0.00002 0.00004 0.00028 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 0.00008 -0.00001 0.00019 0.00041 0.00088 -0.00010 -0.00149 0.00002 -0.00008 -0.00034 0.00027 -0.00126 -0.00021 -0.00012 -0.00063 -0.00017 -0.00006 -0.00050 -0.00000 -0.00004 0.00004 -0.00006 0.00005 0.00001 -0.00027 0.00031 0.00046 0.00037 0.00073 -0.00014 0.00562 0.00524 0.00693 0.00655 -0.00385 -0.00472 -0.00221 -0.00308 -0.00193 0.00218 0.00165 0.00222 0.00168 0.00057 -0.00090 -0.00193 -0.00203 -0.00201 -0.00176 -0.00186 -0.00184 0.00012 -0.00071 1.91218 2.99168 1.86478 1.81820 2.99213 3.26054 1.81601 1.83771 3.29956 1.90993 2.90708 1.81738 1.83754 1.81947 1.86191 2.64438 2.61219 2.64378 1.85862 1.86381 2.06828 1.86812 2.29076 1.78062 1.92844 1.95565 1.99224 2.16612 1.73742 1.85889 1.97303 1.82948 1.84699 2.80554 1.85515 1.89513 1.85650 1.94999 1.94241 1.95855 3.02291 2.85202 3.06228 3.19002 3.12464 3.12026 -2.85839 -0.62328 -0.77515 1.45996 2.28825 -2.00573 -1.83786 0.15135 2.45016 1.13546 3.11176 -1.10053 0.87577 -2.36166 -0.16577 -1.13271 0.96762 3.07886 2.94180 -1.24106 0.87018 -0.16882 1.92085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.011679 0.003538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.737136e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 552.3937705696 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) -0.0173011274 0.000000 3.133823 0.000000 3.744545 0.986783 0.000000 3.189638 6.267798 6.726537 0.000000 4.067305 7.124287 7.556448 0.960981 0.000000 3.533696 0.962161 1.561467 6.671555 7.484609 0.000000 2.950488 5.835728 6.173396 0.972454 1.554634 6.298222 0.000000 1.011866 2.591911 3.001839 3.744210 4.612205 3.179010 3.263694 0.000000 1.661810 1.583282 2.093277 4.707378 5.572179 2.210006 4.261156 1.010719 0.000000 4.804701 2.685913 1.725546 7.369086 8.118051 3.145762 6.639272 3.886135 3.271321 0.000000 5.482571 3.359455 2.401464 7.956123 8.717597 3.906681 7.198204 4.520610 3.951609 0.961707 0.000000 4.338893 2.912974 2.116663 6.628882 7.336601 3.455329 5.844621 3.384002 2.996452 0.972369 1.549832 0.000000 1.583150 4.421587 5.158760 2.695810 3.452703 4.604835 2.947586 2.590011 3.143971 6.319222 7.037597 5.863239 0.000000 2.151414 4.638870 5.378365 3.153358 3.734059 4.634852 3.411382 3.092976 3.515707 6.539324 7.338012 6.106858 0.962810 0.000000 2.067765 5.152609 5.798171 1.745906 2.487560 5.419778 2.168188 2.961792 3.727777 6.784927 7.465298 6.214499 0.985259 1.554093 0.000000 2.135460 3.476029 3.531505 3.687229 4.360480 3.967491 2.923570 1.538361 2.158572 3.783616 4.439758 2.998175 3.394646 3.682657 3.461088 0.000000 2.636617 4.720835 4.817616 2.748314 3.331191 5.270871 1.826660 2.352148 3.252589 4.979061 5.503081 4.119716 3.510337 3.933174 3.181899 1.399360 0.000000 2.602211 3.793255 3.903875 4.026040 4.535315 3.959619 3.396374 2.373319 2.739112 4.207250 5.024688 3.516644 3.463183 3.372519 3.613888 1.382265 2.302415 0.000000 3.247006 3.418620 3.086208 4.933121 5.588777 4.025568 4.088139 2.353041 2.561740 2.748922 3.265856 1.832581 4.683476 4.997776 4.805152 1.399032 2.310215 2.308747 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:.8207,1.1652,-.2989;-2.2365,1.845,-.1885;-2.9222,1.1355,-.1942;3.6404,-.3183,-.4495;4.3877,-.7736,-.0525;-2.3786,2.3556,.6146;2.8887,-.9351,-.4317;.0125,.6039,-.5346;-.8382,1.1304,-.3905;-3.7211,-.3923,-.1222;-4.2966,-.7341,-.8127;-2.9459,-.9786,-.093;2.1741,1.8703,.1225;2.2246,2.0573,1.0656;2.8739,1.2003,-.0565;.0329,-.7634,.1701;1.139,-1.4518,-.3406;.1438,-.5555,1.5321;-1.1644,-1.4011,-.1719; 1.7624147 0.6453275 0.5310118 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= 2.66D-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 -707.068752397873 -707.068752398 1 7.049468024035e+02 -2.783447744604e+03 8.190557203605e+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= 2.78D+01 9.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.36D+00 1.85D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 4.06D-02 1.99D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.26D-04 1.20D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.14D-07 4.57D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 2.36D-10 1.75D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.75D-13 3.61D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.06D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.690 -0.108 56.464 0.936 2.331 48.420 72.611 -0.302 65.569 1.666 3.583 61.731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2088.699S Fri Apr 21 22:40:14 2023 -24.65426 -24.65231 -24.64011 -19.17976 -19.15427 -19.15418 -19.15094 -19.14823 -6.87266 -1.20897 -1.16906 -1.16013 -1.07981 -1.04955 -1.04569 -1.03400 -1.03167 -0.60553 -0.59928 -0.57440 -0.57298 -0.56035 -0.55648 -0.52966 -0.50876 -0.50617 -0.45290 -0.43921 -0.43171 -0.41889 -0.41792 -0.41424 -0.40448 -0.39747 -0.38999 -0.37347 -0.36957 -0.35280 -0.35059 -0.34502 -0.33960 -0.01633 -0.00121 0.02089 0.04128 0.04858 0.05720 0.09271 0.09765 0.10795 0.12041 0.12130 0.12587 0.14577 0.14905 0.15256 0.15709 0.16535 0.17122 0.17565 0.18258 0.19658 0.20339 0.21465 0.22293 0.23167 0.23821 0.24657 0.25542 0.26093 0.26525 0.26985 0.28025 0.29121 0.29381 0.29725 0.30636 0.31495 0.32696 0.33522 0.34206 0.35998 0.36544 0.37941 0.39295 0.40537 0.40883 0.44659 0.46839 0.47492 0.48397 0.49028 0.49588 0.51150 0.51721 0.54176 0.55096 0.57090 0.57677 0.59399 0.62265 0.64423 0.65307 0.66119 0.74937 0.90197 0.91743 0.92527 0.94780 0.96453 0.97576 0.98586 0.99190 1.00376 1.01082 1.01299 1.03379 1.05210 1.06826 1.08212 1.08956 1.15129 1.22359 1.23605 1.24025 1.24755 1.27667 1.29520 1.30675 1.31167 1.33238 1.34203 1.35907 1.36295 1.37661 1.38806 1.39184 1.39862 1.40926 1.42343 1.44171 1.45250 1.46294 1.47778 1.49320 1.51489 1.52766 1.56435 1.57627 1.58602 1.59741 1.62420 1.67166 1.71245 1.73463 1.75878 1.76517 1.86438 1.93898 1.96432 1.98241 1.99634 2.00873 2.01929 2.05561 2.08436 2.22541 2.23263 2.24659 2.26228 2.27124 2.29875 2.33908 2.35924 2.41708 2.43995 2.48069 2.52178 2.59596 2.64741 2.66500 2.67408 2.69516 2.80091 2.82712 3.07099 3.08171 3.09749 3.10293 3.14005 3.16406 3.18243 3.18814 3.20384 3.26021 3.27939 3.28656 3.29722 3.30327 3.41270 3.62487 3.66138 3.69598 3.70153 3.73991 3.77631 3.78707 3.80665 3.80899 3.83561 3.83860 3.86505 3.87376 3.87745 3.88508 3.88926 3.89948 3.96986 3.97408 4.07992 4.25005 4.26524 4.38299 4.65127 4.66690 4.93881 4.95113 4.96454 4.98620 5.05615 5.32932 5.35255 5.35457 5.36174 5.47688 5.59749 5.60645 5.64091 5.64518 5.73079 6.29120 6.31258 6.36177 6.40077 6.42250 6.45282 6.46408 6.59722 6.72285 14.53946 49.84601 49.85344 49.87066 49.89385 49.93465 66.81874 66.83397 66.84396 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 0.542959 -0.667581 0.403317 -0.612945 0.287135 0.271432 0.302282 -0.889854 0.561838 -0.608400 0.281358 0.316363 -0.664771 0.270235 0.407719 0.916632 -0.394325 -0.320610 -0.402785 -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 0.007169 -0.023528 0.214944 -0.010678 0.013182 0.916632 -0.394325 -0.320610 -0.402785 -0.00000 -8.69273794e-03 6.34331500e-01 4.34255697e-01 6.76898171e+01 -1.08070717e-01 5.64635733e+01 9.35999340e-01 2.33078282e+00 4.84202502e+01 -2.9672 -0.0009 -0.0008 0.0004 1.7051 3.2415 15.0060 17.7305 30.6069 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 14.9965 17.7236 30.6058 64.9463 71.4126 97.4634 147.1943 179.0224 199.9731 213.8227 232.8742 236.2758 265.2438 276.0246 305.3317 320.8807 355.9395 356.8742 385.2989 392.4173 472.7814 482.4232 496.8731 509.5586 526.6285 570.4643 601.2961 729.3473 851.1129 910.5986 923.6750 1007.9773 1035.5073 1065.2946 1166.1240 1292.8989 1627.7652 1630.6301 1661.9014 1673.1247 1769.1447 2905.0138 2984.6668 3401.7006 3439.4470 3682.9923 3691.8154 3867.0476 3876.0611 3890.0016 3899.4838 4.7649 5.1688 11.1339 5.6427 6.4639 6.7863 5.4438 1.1838 6.1523 1.0535 6.1406 6.1160 6.4436 5.4318 1.1080 1.1842 4.3279 1.2433 1.7131 2.2185 1.2093 2.5510 5.4101 6.4989 1.6407 1.1047 1.0998 11.4342 1.0714 8.4922 1.0934 1.0736 3.2393 1.6651 2.4586 1.3692 1.0804 1.0812 1.0735 1.0742 1.0603 1.1075 1.0495 1.0638 1.0628 1.0562 1.0555 1.0669 1.0669 1.0723 1.0723 0.0006 0.0010 0.0061 0.0140 0.0194 0.0380 0.0695 0.0224 0.1450 0.0284 0.1962 0.2012 0.2671 0.2438 0.0609 0.0718 0.3231 0.0933 0.1498 0.2013 0.1593 0.3498 0.7870 0.9942 0.2681 0.2118 0.2343 3.5836 0.4573 4.1488 0.5496 0.6427 2.0465 1.1134 1.9698 1.3485 1.6867 1.6938 1.7469 1.7716 1.9552 5.5068 5.5085 7.2525 7.4079 8.4408 8.4758 9.4002 9.4440 9.5597 9.6064 0.7706 7.4644 3.6511 12.1286 0.2889 2.1570 1.5448 112.5065 32.6519 118.0045 23.3633 58.4083 3.6213 12.6000 83.1970 118.5862 14.6799 7.5360 43.8427 129.1858 49.6728 3.4552 38.7334 31.4610 39.9973 177.5702 206.1581 19.2762 262.5187 441.7574 110.6274 22.7687 269.0053 53.7428 532.1637 194.1399 74.6712 84.5065 32.0002 42.6316 55.8970 3052.2021 622.1961 730.2175 744.6360 611.1618 155.1621 73.9372 86.1035 124.1715 107.9605 -0.01 -0.01 -0.06 -0.01 0.01 0.29 -0.01 0.01 0.07 0.03 -0.05 0.03 -0.01 -0.01 0.14 -0.01 -0.24 0.44 0.01 -0.03 0.06 -0.05 0.00 0.05 -0.02 0.02 0.15 -0.00 -0.01 -0.29 0.10 0.08 -0.41 -0.00 -0.01 -0.24 0.03 0.03 -0.25 0.11 0.25 -0.30 0.02 -0.01 -0.16 -0.01 0.00 0.05 0.00 0.03 0.04 -0.01 0.00 0.05 0.00 -0.02 0.05 -0.01 0.01 -0.13 -0.01 0.00 0.08 -0.00 -0.01 0.14 0.06 -0.06 0.35 -0.07 -0.02 0.63 0.06 -0.00 0.10 0.03 -0.04 0.24 -0.02 0.01 -0.10 -0.01 0.01 -0.04 0.01 -0.01 0.22 -0.07 0.00 0.29 0.01 -0.01 0.12 -0.01 0.03 -0.16 -0.06 0.25 -0.20 -0.01 -0.01 0.03 -0.01 0.00 -0.11 0.00 0.02 -0.11 -0.01 -0.01 -0.11 0.00 -0.01 -0.11 -0.05 0.06 0.03 -0.08 -0.02 -0.11 -0.09 -0.01 -0.14 -0.08 -0.05 0.17 -0.20 -0.06 0.38 -0.18 0.06 -0.17 -0.11 -0.02 0.01 -0.04 0.03 0.04 -0.06 -0.01 0.02 -0.11 -0.00 -0.17 0.01 -0.05 -0.23 -0.10 0.02 -0.01 -0.05 0.02 0.07 -0.11 -0.02 0.08 -0.08 -0.03 0.11 0.07 0.01 0.00 -0.11 -0.05 -0.32 0.48 -0.03 -0.02 -0.06 0.09 0.33 -0.02 -0.02 -0.19 -0.01 -0.07 0.17 -0.01 -0.07 0.11 0.06 -0.08 -0.01 0.09 -0.09 -0.07 0.11 -0.26 0.31 0.07 -0.09 -0.00 -0.02 0.00 -0.24 -0.01 -0.00 -0.13 -0.02 -0.08 -0.03 -0.00 -0.04 -0.07 -0.02 -0.07 -0.04 -0.05 -0.17 0.17 -0.25 -0.51 0.25 -0.02 -0.13 0.10 0.00 0.09 -0.07 0.01 0.03 0.02 0.02 0.31 -0.10 0.01 0.01 0.05 0.04 0.14 0.11 -0.20 -0.11 -0.08 -0.12 -0.18 -0.07 0.13 -0.20 -0.04 0.03 -0.24 0.10 -0.37 -0.01 -0.17 0.05 -0.11 -0.04 0.01 0.18 0.14 -0.02 0.14 0.09 -0.11 -0.20 0.03 -0.07 -0.25 0.02 -0.06 -0.13 0.03 0.23 -0.09 -0.02 0.37 -0.01 -0.05 0.15 -0.16 -0.06 -0.01 0.13 0.03 -0.00 0.16 -0.02 -0.03 0.00 0.04 -0.00 0.16 -0.06 -0.17 -0.04 -0.04 -0.14 0.24 -0.07 -0.10 0.20 -0.02 0.20 -0.04 -0.03 0.11 0.04 0.22 -0.20 0.34 -0.15 0.19 -0.03 -0.04 -0.23 -0.00 0.05 -0.19 0.05 0.09 0.17 0.08 -0.01 0.16 0.01 0.04 0.19 0.10 0.02 -0.12 -0.21 -0.01 -0.15 -0.31 0.01 -0.08 -0.15 -0.06 -0.03 -0.01 0.02 0.06 0.19 -0.06 -0.00 -0.04 0.02 0.06 -0.21 0.07 -0.00 0.07 0.04 -0.00 0.06 0.00 0.08 -0.03 0.01 -0.33 -0.14 0.03 -0.23 -0.24 -0.29 -0.04 0.03 0.01 -0.35 -0.12 0.08 -0.01 0.07 0.03 -0.01 0.08 0.03 0.35 -0.14 -0.01 0.32 -0.22 0.06 0.41 -0.06 -0.04 -0.00 0.03 0.01 0.03 0.08 0.00 -0.07 -0.05 0.04 -0.00 0.07 -0.00 -0.04 0.03 -0.02 -0.01 0.05 -0.00 0.04 0.01 -0.02 -0.00 0.01 0.03 0.03 -0.02 -0.00 0.03 -0.02 -0.01 0.01 0.00 -0.08 -0.41 0.10 0.85 0.05 -0.05 0.02 -0.10 0.13 -0.23 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.01 -0.00 0.01 -0.02 0.03 0.04 -0.02 -0.02 -0.01 -0.00 0.02 0.02 0.03 0.01 -0.04 -0.04 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.03 0.05 -0.02 -0.01 0.10 -0.08 -0.05 0.27 0.11 0.02 0.43 0.08 -0.31 0.04 -0.13 0.06 0.35 0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.04 -0.01 0.26 -0.10 -0.01 0.24 -0.20 0.07 0.31 -0.03 0.01 0.04 0.04 0.01 0.02 0.04 0.01 0.12 0.13 0.01 -0.11 -0.01 -0.00 -0.23 -0.10 -0.07 -0.07 -0.01 -0.00 -0.22 0.11 0.09 -0.01 0.01 0.01 -0.00 0.03 -0.01 -0.02 0.06 -0.22 0.00 -0.01 0.00 0.01 -0.02 -0.03 0.05 -0.31 0.22 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.03 -0.55 -0.29 0.59 -0.03 -0.05 -0.23 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.01 0.01 -0.24 0.36 0.07 -0.19 0.34 0.11 0.04 0.00 -0.03 -0.07 0.05 0.23 -0.30 0.43 0.01 0.03 0.01 -0.08 0.08 -0.03 -0.07 0.13 -0.03 -0.05 -0.06 -0.17 -0.00 0.08 -0.28 -0.06 0.05 -0.01 0.03 0.09 0.08 0.05 0.11 0.16 0.03 0.07 0.06 0.07 0.04 -0.10 -0.01 -0.02 -0.23 0.08 0.04 0.04 -0.05 0.02 -0.01 -0.05 -0.17 -0.02 -0.01 -0.01 -0.07 -0.01 -0.02 -0.06 0.04 0.07 -0.17 -0.05 -0.10 -0.41 -0.01 0.04 -0.02 -0.03 -0.08 0.02 -0.13 -0.10 -0.02 -0.05 -0.11 -0.01 -0.01 -0.01 0.08 0.00 -0.02 0.17 -0.04 -0.09 -0.03 0.02 0.19 0.34 0.15 0.26 0.39 0.13 0.14 0.32 0.15 -0.05 -0.06 -0.01 -0.03 0.05 -0.08 -0.07 0.07 -0.04 0.02 -0.24 0.09 0.08 -0.11 -0.01 0.11 0.08 -0.02 0.11 0.09 -0.05 -0.15 0.27 0.07 -0.17 0.25 0.07 0.12 0.03 0.02 -0.16 0.27 -0.03 0.00 -0.01 -0.02 0.07 0.09 0.01 -0.08 -0.11 0.00 -0.02 -0.15 -0.03 -0.10 -0.12 0.09 0.31 -0.20 -0.01 0.37 0.08 -0.07 0.27 -0.30 0.11 -0.07 -0.01 -0.01 -0.04 0.08 -0.10 -0.09 0.04 -0.02 -0.02 -0.16 0.11 0.02 -0.01 -0.02 0.29 0.20 -0.03 0.24 0.27 -0.09 0.05 -0.12 -0.02 0.02 -0.19 -0.05 0.42 0.02 0.10 0.01 -0.07 -0.03 0.01 -0.00 0.01 0.04 0.06 -0.02 -0.16 -0.26 0.01 0.11 -0.35 -0.17 -0.10 -0.16 0.21 -0.15 0.09 0.00 -0.22 -0.08 0.04 -0.10 0.16 -0.05 -0.02 0.02 0.01 0.01 0.11 -0.05 -0.04 -0.05 0.03 -0.02 0.02 0.04 0.02 -0.02 -0.05 0.04 -0.02 0.03 0.02 -0.00 0.26 -0.00 0.00 0.01 0.01 0.05 0.04 -0.11 0.53 -0.35 0.00 -0.01 0.06 -0.01 0.00 0.01 0.02 0.03 0.08 0.01 -0.03 -0.02 -0.33 0.16 0.17 -0.06 -0.14 -0.37 0.02 0.03 -0.02 -0.08 -0.36 0.07 0.01 0.06 -0.15 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.11 0.03 -0.01 0.01 0.02 -0.00 0.13 0.03 -0.00 -0.01 -0.02 -0.18 -0.13 -0.04 0.24 -0.16 -0.03 0.06 -0.15 0.01 -0.00 0.01 0.02 -0.01 0.03 0.00 -0.02 -0.01 -0.15 0.11 0.06 -0.03 -0.07 -0.19 -0.06 -0.06 0.02 0.07 0.74 -0.15 -0.01 -0.10 0.35 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.07 0.09 0.32 0.08 -0.00 -0.04 0.09 -0.01 -0.12 0.02 -0.00 -0.00 0.22 0.38 0.06 0.10 -0.17 0.08 0.21 -0.23 0.25 -0.05 0.10 0.25 -0.10 0.05 0.21 -0.04 -0.01 0.02 0.02 0.06 -0.07 -0.06 -0.03 0.03 -0.05 -0.01 -0.01 0.29 -0.09 -0.01 -0.15 -0.05 -0.27 -0.01 0.01 -0.02 -0.11 -0.14 -0.04 0.05 0.20 -0.03 0.08 -0.12 -0.13 -0.06 0.02 -0.00 -0.03 0.04 -0.05 0.09 -0.09 0.16 -0.01 0.00 -0.00 0.02 0.06 0.01 0.37 -0.28 0.22 0.02 -0.02 0.06 -0.04 -0.00 -0.02 -0.07 -0.01 -0.12 0.02 -0.05 0.04 -0.09 0.61 -0.19 -0.11 -0.23 -0.40 0.02 -0.00 0.01 0.09 0.04 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.03 0.03 -0.02 0.01 -0.01 0.02 -0.01 -0.18 0.01 0.00 0.05 -0.02 0.01 -0.06 0.09 0.04 -0.03 -0.02 -0.03 0.19 0.48 0.13 0.06 0.18 -0.11 0.17 -0.25 0.40 -0.12 -0.02 -0.06 -0.14 -0.05 -0.01 -0.00 -0.01 -0.02 0.04 -0.25 0.07 0.07 0.09 0.11 0.04 0.01 0.04 0.31 0.30 -0.03 -0.09 -0.13 0.02 -0.02 -0.00 -0.02 0.03 0.03 0.07 0.06 -0.04 -0.02 -0.05 0.03 -0.03 0.13 0.02 0.13 -0.05 0.01 0.01 0.00 -0.05 0.06 -0.03 -0.05 -0.04 0.25 0.56 0.15 -0.05 -0.00 0.01 0.26 -0.37 0.35 0.16 0.01 -0.02 0.17 -0.01 -0.07 0.01 0.01 0.00 -0.07 0.13 0.01 -0.02 -0.04 -0.11 -0.06 0.01 0.01 0.17 0.14 -0.02 -0.16 -0.09 -0.08 0.03 -0.00 -0.01 0.02 0.02 -0.09 -0.12 -0.01 -0.00 0.02 -0.01 0.11 -0.12 0.05 0.17 -0.02 -0.02 -0.01 -0.20 0.16 0.28 0.01 0.01 0.03 -0.07 -0.18 -0.05 0.46 0.12 -0.01 -0.09 0.12 -0.07 -0.01 -0.03 0.01 -0.11 -0.14 -0.12 -0.01 0.00 -0.01 0.02 -0.16 0.04 0.13 0.18 -0.05 -0.03 -0.01 0.01 0.49 -0.06 -0.01 -0.02 0.10 -0.35 0.03 -0.01 0.01 0.03 -0.02 -0.04 -0.04 0.02 0.01 0.01 0.04 0.02 -0.07 0.03 -0.28 -0.01 -0.02 -0.01 -0.14 0.12 0.16 -0.01 -0.00 -0.01 0.10 0.22 0.04 0.31 0.06 0.00 0.18 -0.24 -0.16 -0.06 -0.05 -0.04 -0.10 -0.09 -0.09 -0.02 0.00 -0.01 0.02 -0.10 0.02 0.10 0.16 -0.07 0.06 0.02 -0.01 -0.47 0.03 0.02 -0.04 -0.20 0.38 0.06 0.02 0.10 -0.08 -0.03 -0.10 -0.04 0.02 0.16 0.13 0.04 -0.06 0.21 -0.17 0.15 -0.05 -0.01 0.02 -0.10 0.05 0.08 0.02 -0.00 -0.01 -0.01 -0.03 0.02 0.08 0.03 0.01 -0.11 0.16 0.34 0.21 -0.11 -0.08 0.28 -0.01 -0.31 0.00 0.02 -0.01 0.06 -0.13 0.02 0.09 0.13 0.02 -0.05 -0.01 0.01 0.33 0.04 -0.02 0.08 0.20 -0.27 -0.15 -0.00 0.12 -0.19 0.19 0.02 0.17 0.03 0.14 -0.05 -0.12 -0.17 -0.02 0.37 -0.02 0.02 -0.04 -0.00 -0.09 0.06 0.25 0.03 0.01 0.01 0.00 -0.09 -0.06 0.38 0.12 -0.04 -0.00 0.05 -0.07 0.02 0.36 -0.18 -0.06 0.28 -0.29 -0.03 0.01 -0.02 -0.02 -0.17 0.06 0.04 0.10 0.04 -0.05 -0.03 -0.01 0.16 0.02 -0.03 -0.08 -0.04 -0.11 -0.02 0.17 -0.04 -0.17 -0.08 0.13 0.01 -0.20 -0.01 0.16 -0.13 0.08 0.11 0.01 0.02 -0.04 -0.02 -0.02 -0.21 0.15 0.29 -0.01 -0.01 -0.00 0.04 0.08 0.01 0.51 0.06 0.03 0.10 -0.14 -0.17 0.06 0.02 0.09 0.02 -0.01 -0.10 -0.01 -0.00 -0.01 0.05 -0.17 0.03 0.19 0.24 -0.11 0.03 0.02 -0.03 -0.46 -0.05 0.01 -0.04 -0.14 0.29 -0.04 -0.01 -0.05 0.03 0.03 0.04 0.03 0.01 -0.07 -0.08 -0.05 0.01 0.04 -0.02 -0.10 -0.01 -0.00 -0.01 -0.05 0.04 0.05 0.02 -0.01 -0.05 -0.06 -0.06 0.05 0.12 0.00 0.01 -0.26 0.35 0.77 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.03 0.00 0.05 0.07 -0.05 0.00 -0.02 -0.00 -0.24 0.07 -0.01 0.22 0.18 0.12 0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.00 0.10 -0.12 0.30 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.24 0.09 -0.01 -0.01 0.01 0.04 0.01 -0.00 0.02 -0.02 -0.02 -0.10 0.04 0.02 -0.05 -0.10 -0.07 0.11 -0.41 -0.51 0.58 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.03 0.36 -0.09 0.02 -0.02 -0.00 0.05 -0.05 0.04 -0.00 -0.00 -0.01 -0.03 -0.05 -0.00 0.06 0.00 -0.01 -0.08 0.10 0.16 -0.01 0.38 -0.16 -0.02 0.34 -0.15 0.01 -0.00 -0.00 0.03 -0.07 0.01 0.05 0.06 -0.01 -0.02 -0.02 -0.01 -0.05 -0.00 -0.01 -0.06 -0.06 0.01 0.01 -0.24 0.15 0.31 -0.14 -0.16 0.03 0.09 0.33 -0.33 -0.13 -0.11 0.19 -0.22 -0.23 -0.01 0.00 -0.02 0.17 -0.18 0.20 -0.03 -0.01 0.01 0.04 0.15 0.05 0.10 -0.03 0.03 0.11 -0.18 -0.20 -0.02 0.01 0.00 0.12 0.20 0.21 -0.01 0.01 -0.01 0.00 -0.10 0.03 0.05 0.09 -0.01 -0.02 -0.03 0.02 0.02 0.14 -0.02 0.45 0.52 -0.12 0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.08 0.03 -0.02 0.01 0.02 -0.27 0.24 -0.22 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.06 0.07 -0.02 0.02 -0.05 -0.06 0.01 -0.15 0.03 -0.15 -0.20 -0.10 0.01 -0.01 0.01 -0.03 0.13 -0.04 -0.07 -0.13 0.03 0.02 0.02 0.01 0.03 0.03 0.01 0.11 0.09 -0.01 -0.01 0.68 -0.27 0.12 -0.13 -0.04 0.01 -0.03 0.18 -0.13 -0.12 -0.02 0.02 -0.04 -0.01 -0.01 0.03 -0.02 0.49 -0.49 0.37 0.01 0.01 -0.00 -0.03 -0.09 -0.03 -0.06 -0.06 0.04 -0.06 0.09 0.09 -0.01 -0.03 0.00 0.07 0.12 0.04 -0.03 0.01 -0.01 0.03 -0.20 0.05 0.15 0.23 -0.08 0.00 0.02 -0.00 0.08 -0.06 0.01 -0.29 -0.31 0.04 -0.00 0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.20 -0.19 -0.21 -0.02 -0.01 -0.02 -0.21 0.18 -0.03 0.01 0.01 -0.00 -0.02 -0.06 -0.02 0.21 -0.02 0.03 -0.03 0.05 0.05 0.00 0.01 -0.03 0.17 0.10 0.76 0.01 -0.00 -0.00 -0.01 0.04 -0.01 -0.05 -0.06 0.04 -0.01 0.02 0.01 0.14 -0.02 0.01 -0.23 -0.23 0.01 -0.02 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.25 0.39 -0.02 -0.00 0.02 -0.01 0.11 -0.11 0.12 -0.01 0.00 -0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.01 0.00 0.02 0.03 0.03 0.00 -0.02 -0.22 -0.50 0.47 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.00 -0.02 0.03 0.00 -0.02 -0.00 -0.07 0.01 -0.01 0.10 0.10 -0.01 0.40 -0.01 -0.06 -0.10 0.06 0.04 -0.02 0.00 0.02 -0.11 -0.06 -0.02 -0.12 -0.13 0.85 0.00 0.01 -0.01 0.07 -0.07 0.07 -0.01 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 -0.02 -0.02 -0.01 0.01 -0.05 -0.05 -0.11 0.22 -0.00 0.00 0.00 0.01 -0.03 0.00 0.03 0.05 -0.03 0.02 -0.00 -0.02 -0.21 -0.05 0.00 0.16 0.12 0.07 -0.07 -0.07 -0.18 -0.00 0.01 0.01 0.01 0.01 0.08 0.04 0.03 0.02 -0.15 -0.03 0.66 -0.00 0.01 -0.02 0.02 -0.03 0.07 0.00 -0.01 -0.00 0.03 0.06 0.01 0.07 -0.04 0.03 -0.01 -0.01 0.00 0.01 0.00 -0.07 -0.03 -0.20 0.54 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.01 0.02 0.01 -0.00 -0.02 -0.19 -0.05 0.01 0.11 0.07 0.05 -0.03 0.14 0.30 0.04 -0.03 -0.03 -0.00 -0.02 -0.10 -0.02 -0.02 -0.02 -0.21 0.55 -0.38 0.01 0.01 -0.01 0.09 -0.07 0.11 -0.00 -0.00 0.00 0.03 0.04 -0.00 -0.07 -0.04 0.02 -0.00 -0.01 -0.04 0.06 0.00 0.01 -0.22 -0.54 0.28 -0.00 0.00 0.00 0.03 -0.05 -0.00 0.02 0.04 -0.04 0.00 -0.02 0.01 -0.01 0.06 -0.01 0.08 0.09 -0.06 -0.16 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 0.03 0.01 0.01 -0.02 0.03 0.00 -0.01 -0.00 0.00 0.02 -0.02 -0.07 0.01 -0.06 0.02 0.36 0.52 -0.07 0.05 0.03 -0.01 -0.45 0.51 -0.29 -0.00 -0.01 0.00 0.03 0.06 0.01 -0.00 0.01 0.00 0.04 -0.05 -0.01 -0.03 -0.04 -0.05 0.01 -0.00 0.01 -0.07 0.06 -0.01 -0.04 -0.04 -0.10 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 -0.11 0.10 0.26 0.00 -0.01 0.00 0.05 0.07 -0.01 -0.20 -0.14 0.05 -0.06 0.07 -0.04 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.05 -0.04 -0.38 0.45 0.09 0.28 0.38 0.50 0.00 0.00 0.00 -0.01 0.01 -0.00 -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 0.09 -0.13 -0.01 0.04 0.00 -0.04 -0.25 0.27 0.57 0.00 -0.01 0.00 0.04 0.06 -0.00 -0.44 -0.30 0.10 -0.04 0.05 -0.02 -0.01 0.01 0.00 -0.04 -0.08 -0.06 0.00 0.02 0.01 0.16 -0.20 -0.03 -0.14 -0.18 -0.18 -0.01 0.01 -0.01 0.12 -0.09 0.01 0.04 -0.00 0.17 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.00 0.01 0.08 -0.09 -0.15 -0.00 -0.01 -0.00 0.06 0.10 0.00 0.11 0.08 -0.03 -0.05 0.05 -0.03 0.01 0.01 0.00 -0.07 -0.10 -0.00 -0.00 -0.01 -0.00 -0.04 0.05 0.01 0.04 0.05 0.05 -0.04 0.02 -0.04 0.47 -0.35 0.04 0.22 0.06 0.70 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.44 0.52 0.06 0.00 -0.01 -0.01 -0.10 0.09 0.09 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.05 0.02 0.02 -0.03 0.01 0.00 -0.06 0.00 0.40 0.55 0.09 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.02 -0.03 -0.01 -0.00 -0.01 -0.01 0.04 -0.06 0.00 0.09 0.06 0.13 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.61 0.44 0.16 -0.00 -0.01 0.00 0.07 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.08 -0.01 -0.01 0.52 -0.32 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 0.02 0.00 0.02 0.07 -0.06 -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 -0.49 -0.37 -0.12 -0.00 -0.00 0.00 0.08 0.06 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 0.01 0.02 -0.00 -0.01 0.05 0.02 0.64 -0.41 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 0.04 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.04 0.00 0.69 0.70 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.07 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.11 0.07 0.02 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 -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 -0.09 -0.06 -0.03 0.00 0.00 -0.00 -0.04 -0.04 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.06 -0.06 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 -0.04 0.04 0.01 -0.01 0.03 0.09 0.70 -0.65 -0.21 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 0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.03 -0.04 0.01 -0.17 0.08 -0.08 0.00 -0.01 -0.01 0.69 0.56 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.06 -0.02 -0.06 0.31 -0.23 0.02 -0.00 0.00 -0.00 0.00 0.01 0.02 0.06 -0.06 -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 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.06 0.06 0.00 0.01 0.02 -0.00 0.08 -0.04 0.04 0.00 -0.01 -0.02 -0.30 -0.24 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.04 0.04 0.01 -0.14 -0.06 -0.15 0.71 -0.53 0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 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 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.02 -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 -0.02 -0.06 0.04 0.21 0.97 -0.06 0.05 -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 -0.04 -0.05 0.06 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 0.54 0.82 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -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 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.04 0.60 0.33 0.69 0.16 -0.15 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 -0.02 0.77 -0.44 0.40 -0.00 0.00 0.00 0.15 0.15 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -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 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 1024.01621 2796.62851 3398.68353 0.99998 -0.00183 0.00541 0.00171 0.99975 0.0225 -0.00545 -0.02249 0.99973 asymmetric 1 0.08458 0.03097 0.02548 1.76241 0.64533 0.53101 363710.7 21.58 25.50 44.03 93.44 102.75 140.23 211.78 257.57 287.72 307.64 335.05 339.95 381.63 397.14 439.30 461.68 512.12 513.46 554.36 564.60 680.23 694.10 714.89 733.14 757.70 820.77 865.13 1049.37 1224.56 1310.15 1328.96 1450.25 1489.86 1532.72 1677.79 1860.19 2341.99 2346.11 2391.11 2407.25 2545.40 4179.67 4294.27 4894.29 4948.60 5299.00 5311.70 5563.82 5576.79 5596.84 5610.49 0.138530 0.154696 0.155640 0.092970 -706.930222 -706.914057 -706.913112 -706.975782 97.073 53.985 131.899 0.000 0.000 0.000 0.889 2.981 41.083 0.889 2.981 30.655 95.296 48.023 60.162 1 0.593 1.986 7.206 2 0.593 1.986 6.874 3 0.594 1.984 5.790 4 0.597 1.971 4.301 5 0.598 1.968 4.114 6 0.603 1.951 3.504 7 0.617 1.906 2.708 8 0.629 1.868 2.339 9 0.638 1.840 2.133 10 0.644 1.820 2.011 11 0.654 1.791 1.857 12 0.655 1.785 1.831 13 0.671 1.737 1.627 14 0.678 1.718 1.558 15 0.696 1.664 1.388 16 0.706 1.634 1.306 17 0.731 1.563 1.140 18 0.732 1.561 1.136 19 0.754 1.502 1.018 20 0.760 1.486 0.991 21 0.830 1.310 0.730 22 0.839 1.289 0.704 23 0.852 1.257 0.666 24 0.865 1.229 0.635 25 0.882 1.191 0.595 26 0.927 1.095 0.503 27 0.960 1.029 0.447 0.172416e-42 -42.763422 -98.466419 0.903519e+21 20.955937 48.252828 0.197665e-56 -56.704070 -130.565946 1 0.138152e+02 1.140356 2.625767 2 0.116885e+02 1.067757 2.458602 3 0.676461e+01 0.830243 1.911704 4 0.317768e+01 0.502111 1.156153 5 0.288748e+01 0.460519 1.060385 6 0.210671e+01 0.323604 0.745126 7 0.137866e+01 0.139458 0.321115 8 0.112231e+01 0.050112 0.115386 9 0.997120e+00 -0.001253 -0.002885 10 0.927447e+00 -0.032711 -0.075319 11 0.844702e+00 -0.073297 -0.168772 12 0.831279e+00 -0.080253 -0.184790 13 0.730371e+00 -0.136456 -0.314202 14 0.697990e+00 -0.156151 -0.359550 15 0.620971e+00 -0.206929 -0.476472 16 0.585523e+00 -0.232456 -0.535249 17 0.516335e+00 -0.287068 -0.660999 18 0.514665e+00 -0.288475 -0.664239 19 0.467514e+00 -0.330206 -0.760326 20 0.456707e+00 -0.340362 -0.783713 21 0.355932e+00 -0.448632 -1.033014 22 0.345958e+00 -0.460976 -1.061437 23 0.331691e+00 -0.479266 -1.103551 24 0.319793e+00 -0.495131 -1.140081 25 0.304637e+00 -0.516218 -1.188635 26 0.269665e+00 -0.569175 -1.310573 27 0.247998e+00 -0.605551 -1.394334 0.103583e+08 7.015289 16.153301 1 0.143242e+02 1.156071 2.661951 2 0.121991e+02 1.086329 2.501366 3 0.728306e+01 0.862314 1.985551 4 0.371678e+01 0.570167 1.312858 5 0.343045e+01 0.535351 1.232692 6 0.266523e+01 0.425735 0.980290 7 0.196653e+01 0.293701 0.676271 8 0.172865e+01 0.237706 0.547339 9 0.161546e+01 0.208296 0.479619 10 0.155364e+01 0.191351 0.440601 11 0.148159e+01 0.170728 0.393117 12 0.147006e+01 0.167336 0.385306 13 0.138512e+01 0.141488 0.325789 14 0.135860e+01 0.133091 0.306453 15 0.129725e+01 0.113023 0.260245 16 0.126996e+01 0.103790 0.238985 17 0.121875e+01 0.085915 0.197826 18 0.121755e+01 0.085487 0.196842 19 0.118452e+01 0.073543 0.169339 20 0.117719e+01 0.070845 0.163127 21 0.111375e+01 0.046787 0.107732 22 0.110802e+01 0.044547 0.102574 23 0.110002e+01 0.041399 0.095325 24 0.109352e+01 0.038827 0.089403 25 0.108549e+01 0.035628 0.082035 26 0.106808e+01 0.028605 0.065866 27 0.105812e+01 0.024537 0.056498 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.111679e+07 6.047972 13.925970 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0221 1.6123 1.1038 1.9541 -35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905 13.3860 -4.9755 -8.4104 -2.5338 9.0822 7.8905 16.7283 -1.0100 0.5514 -5.8565 -27.5877 2.6219 -5.3804 4.6926 17.7484 -7.0359 -1200.6323 -518.4141 -160.0467 -43.7969 184.5294 -26.3974 40.9626 15.1335 14.7313 -312.5190 -289.7834 -99.7529 57.7395 -0.7631 12.3129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0687524 1.753E-9 6.145E-6 0.1385301 0.1546957 -706.9140567 -706.9131125 -706.9757819 -9.5302835,6.4962985,3.0339851,1.5905748,5.9060124,-7.1375845 C01 [X(B1F3H10O5)] 0.3841795 0.3490662 0.5670881 0.5755463 -0.3582773 0.3315973 -0.3368586 0.5978733 -0.3418125 0.3681878 -0.4095301 0.6891269 -0.8029648 -0.088706 -0.1617017 -0.0495726 -0.969538 0.2025147 -0.1515329 0.1502168 -0.5719177 0.7435219 -0.0863888 0.2821583 -0.0661045 0.2988356 -0.0964793 0.2840728 -0.1202429 0.441834 -0.5539708 0.0578009 -0.0980028 0.0227351 -0.880988 -0.050869 -0.0853331 -0.0571239 -0.6269921 0.2412275 -0.0933359 0.0254405 -0.0441156 0.3029346 0.0375354 0.000707 0.0262873 0.3127626 0.321193 0.0689811 0.0257558 0.0352586 0.2707483 -0.0467238 -0.007177 -0.0294277 0.2518022 0.3224612 -0.1886014 0.0735204 -0.1549386 0.5593381 -0.0900463 0.0851812 -0.1028772 0.3632445 -1.0986715 -0.0109059 -0.1226362 -0.012828 -1.2134585 0.277171 -0.1006293 0.2912116 -0.6831886 0.2673652 0.1371752 -0.0385987 0.1357596 1.3235866 -0.1586722 -0.036965 -0.0894052 0.2821486 -0.8102368 0.1016015 -0.0647598 0.1088658 -0.7316853 0.1419019 -0.0553092 0.1091455 -0.5232777 0.3064646 -0.0228463 -0.0515262 -0.045414 0.3318956 -0.047628 -0.0337804 -0.0035622 0.2237933 0.324445 -0.0388118 -0.0100671 -0.0594311 0.6208509 -0.1610874 -0.0247233 -0.1412802 0.3015471 -0.7606882 0.0606659 -0.2631168 0.0362937 -0.9299977 0.0688405 -0.2766421 0.1312547 -0.6134955 0.3293967 -0.0027014 0.0811125 -0.0061508 0.2879197 0.028749 0.0536465 -0.0078596 0.237876 0.4370311 0.206243 0.0870427 0.1983605 0.7477749 0.1027828 0.0813032 0.1386986 0.2612398 1.9082662 0.0001986 0.1005535 -0.0407608 2.0355054 -0.0882967 -0.0113868 -0.1096907 1.8039387 -0.5190502 0.0032212 -0.0622183 0.0315137 -1.2611194 0.0008195 -0.0416597 -0.0405377 -0.4759103 -0.5654666 0.0270184 0.1285041 0.0448893 -0.5231814 -0.0895041 0.185528 -0.0659073 -0.9379396 -0.6658698 0.2276689 -0.2630576 0.2024983 -0.8672948 0.3108045 -0.2334877 0.3306301 -0.7365922 54.0805773|-1.2129798|65.0911331|5.4587111|-5.066529|53.4019302 -0.000002739 0.000004305 0.000004221 0.000001211 -0.000002520 0.000001454 -0.000001979 0.000002263 -0.000000606 0.000005300 -0.000005759 -0.000007495 0.000002515 -0.000000187 0.000007365 0.000002991 0.000002481 -0.000001154 -0.000008936 0.000008723 -0.000007893 0.000000762 0.000002068 -0.000006686 -0.000000920 -0.000004341 -0.000000932 -0.000002093 0.000004913 0.000010375 0.000003579 0.000000513 -0.000003514 0.000000151 -0.000008092 -0.000000328 0.000001817 0.000010246 -0.000011230 -0.000000622 0.000000161 0.000001868 0.000002721 -0.000018375 0.000013869 0.000003257 -0.000008718 -0.000014272 -0.000000358 0.000003567 0.000001084 -0.000003078 0.000003361 0.000015307 -0.000003579 0.000005391 -0.000001434 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0866;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0867;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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/ CONF24 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 41 552.3937705696 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) -0.0173011274 0.000000 3.133823 0.000000 3.744545 0.986783 0.000000 3.189638 6.267798 6.726537 0.000000 4.067305 7.124287 7.556448 0.960981 0.000000 3.533696 0.962161 1.561467 6.671555 7.484609 0.000000 2.950488 5.835728 6.173396 0.972454 1.554634 6.298222 0.000000 1.011866 2.591911 3.001839 3.744210 4.612205 3.179010 3.263694 0.000000 1.661810 1.583282 2.093277 4.707378 5.572179 2.210006 4.261156 1.010719 0.000000 4.804701 2.685913 1.725546 7.369086 8.118051 3.145762 6.639272 3.886135 3.271321 0.000000 5.482571 3.359455 2.401464 7.956123 8.717597 3.906681 7.198204 4.520610 3.951609 0.961707 0.000000 4.338893 2.912974 2.116663 6.628882 7.336601 3.455329 5.844621 3.384002 2.996452 0.972369 1.549832 0.000000 1.583150 4.421587 5.158760 2.695810 3.452703 4.604835 2.947586 2.590011 3.143971 6.319222 7.037597 5.863239 0.000000 2.151414 4.638870 5.378365 3.153358 3.734059 4.634852 3.411382 3.092976 3.515707 6.539324 7.338012 6.106858 0.962810 0.000000 2.067765 5.152609 5.798171 1.745906 2.487560 5.419778 2.168188 2.961792 3.727777 6.784927 7.465298 6.214499 0.985259 1.554093 0.000000 2.135460 3.476029 3.531505 3.687229 4.360480 3.967491 2.923570 1.538361 2.158572 3.783616 4.439758 2.998175 3.394646 3.682657 3.461088 0.000000 2.636617 4.720835 4.817616 2.748314 3.331191 5.270871 1.826660 2.352148 3.252589 4.979061 5.503081 4.119716 3.510337 3.933174 3.181899 1.399360 0.000000 2.602211 3.793255 3.903875 4.026040 4.535315 3.959619 3.396374 2.373319 2.739112 4.207250 5.024688 3.516644 3.463183 3.372519 3.613888 1.382265 2.302415 0.000000 3.247006 3.418620 3.086208 4.933121 5.588777 4.025568 4.088139 2.353041 2.561740 2.748922 3.265856 1.832581 4.683476 4.997776 4.805152 1.399032 2.310215 2.308747 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:.8207,1.1652,-.2989;-2.2365,1.845,-.1885;-2.9222,1.1355,-.1942;3.6404,-.3183,-.4495;4.3877,-.7736,-.0525;-2.3786,2.3556,.6146;2.8887,-.9351,-.4317;.0125,.6039,-.5346;-.8382,1.1304,-.3905;-3.7211,-.3923,-.1222;-4.2966,-.7341,-.8127;-2.9459,-.9786,-.093;2.1741,1.8703,.1225;2.2246,2.0573,1.0656;2.8739,1.2003,-.0565;.0329,-.7634,.1701;1.139,-1.4518,-.3406;.1438,-.5555,1.5321;-1.1644,-1.4011,-.1719; 1.7624147 0.6453275 0.5310118 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= 2.66D-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 -707.068752397874 -707.068752398 1 7.049468029691e+02 -2.783447745200e+03 8.190557203912e+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. PT31.700S Fri Apr 21 22:40:18 2023 -24.65426 -24.65231 -24.64011 -19.17976 -19.15427 -19.15418 -19.15094 -19.14823 -6.87266 -1.20897 -1.16906 -1.16013 -1.07981 -1.04955 -1.04569 -1.03400 -1.03167 -0.60553 -0.59928 -0.57440 -0.57298 -0.56035 -0.55648 -0.52966 -0.50876 -0.50617 -0.45290 -0.43921 -0.43171 -0.41889 -0.41792 -0.41424 -0.40448 -0.39747 -0.38999 -0.37347 -0.36957 -0.35280 -0.35059 -0.34502 -0.33960 -0.01633 -0.00121 0.02089 0.04128 0.04858 0.05720 0.09271 0.09765 0.10795 0.12041 0.12130 0.12587 0.14577 0.14905 0.15256 0.15709 0.16535 0.17122 0.17565 0.18258 0.19658 0.20339 0.21465 0.22293 0.23167 0.23821 0.24657 0.25542 0.26093 0.26525 0.26985 0.28025 0.29121 0.29381 0.29725 0.30636 0.31495 0.32696 0.33522 0.34206 0.35998 0.36544 0.37941 0.39295 0.40537 0.40883 0.44659 0.46839 0.47492 0.48397 0.49028 0.49588 0.51150 0.51721 0.54176 0.55096 0.57090 0.57677 0.59399 0.62265 0.64423 0.65307 0.66119 0.74937 0.90197 0.91743 0.92527 0.94780 0.96453 0.97576 0.98586 0.99190 1.00376 1.01082 1.01299 1.03379 1.05210 1.06826 1.08212 1.08956 1.15129 1.22359 1.23605 1.24025 1.24755 1.27667 1.29520 1.30675 1.31167 1.33238 1.34203 1.35907 1.36295 1.37661 1.38806 1.39184 1.39862 1.40926 1.42343 1.44171 1.45250 1.46294 1.47778 1.49320 1.51489 1.52766 1.56435 1.57627 1.58602 1.59741 1.62420 1.67166 1.71245 1.73463 1.75878 1.76517 1.86438 1.93898 1.96432 1.98241 1.99634 2.00873 2.01929 2.05561 2.08436 2.22541 2.23263 2.24659 2.26228 2.27124 2.29875 2.33908 2.35924 2.41708 2.43995 2.48069 2.52178 2.59596 2.64741 2.66500 2.67408 2.69516 2.80091 2.82712 3.07099 3.08171 3.09749 3.10293 3.14005 3.16406 3.18243 3.18814 3.20384 3.26021 3.27939 3.28656 3.29722 3.30327 3.41270 3.62487 3.66138 3.69598 3.70153 3.73991 3.77631 3.78707 3.80665 3.80899 3.83561 3.83860 3.86505 3.87376 3.87745 3.88508 3.88926 3.89948 3.96986 3.97408 4.07992 4.25005 4.26524 4.38299 4.65127 4.66690 4.93881 4.95113 4.96454 4.98620 5.05615 5.32932 5.35255 5.35457 5.36174 5.47688 5.59749 5.60645 5.64091 5.64518 5.73079 6.29120 6.31258 6.36177 6.40077 6.42250 6.45282 6.46408 6.59722 6.72285 14.53946 49.84601 49.85344 49.87066 49.89385 49.93465 66.81874 66.83397 66.84396 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 0.542959 -0.667580 0.403317 -0.612945 0.287135 0.271432 0.302282 -0.889854 0.561838 -0.608399 0.281358 0.316363 -0.664771 0.270235 0.407719 0.916633 -0.394325 -0.320610 -0.402786 -0.00000 -0.0221 1.6123 1.1038 1.9541 -35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905 13.3860 -4.9755 -8.4104 -2.5338 9.0822 7.8905 16.7284 -1.0100 0.5514 -5.8565 -27.5877 2.6219 -5.3804 4.6926 17.7484 -7.0359 -1200.6324 -518.4141 -160.0467 -43.7970 184.5293 -26.3974 40.9626 15.1335 14.7313 -312.5190 -289.7835 -99.7529 57.7395 -0.7631 12.3129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0687524 RMSD=1.940e-09 Dipole=0.3841797,0.3490663,0.5670881 Quadrupole=-9.5302843,6.4963007,3.0339836,1.5905765,5.906011,-7.1375848 PG=C01 [X(B1F3H10O5)] 0 1.3688563179 -0.3611588264 0.3469086946 0 1.1324316083 2.6579029829 -0.4594510955 0 0.3322690516 3.006774327 -0.9196344551 0 0.851935988 -3.4763419103 0.7965949947 0 0.4869209333 -4.2193877523 1.2845810727 0 1.2267446755 3.1696775136 0.3498365041 0 0.1071155316 -3.0282180917 0.3605961899 0 0.7587676064 0.0969855861 -0.3177482029 0 0.9450625326 1.0900667368 -0.3429855486 0 -1.2486397271 3.1711109667 -1.5913720208 0 -1.4248106058 3.3923623095 -2.5105525189 0 -1.5759222633 2.2653142785 -1.4575052898 0 2.1730888737 -1.2092308313 1.4147795286 0 1.9767446226 -0.9566343243 2.3228801231 0 1.8351640945 -2.1290754755 1.3126612822 0 -0.7196742002 -0.2598879789 -0.0866498744 0 -0.8370310643 -1.6308660057 -0.3413155294 0 -1.0480469415 0.0477921008 1.2203168783 0 -1.4556106553 0.4927484125 -1.0081847859 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0867;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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/ CONF24 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 41 552.3937705696 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) -0.0173011274 0.000000 3.133823 0.000000 3.744545 0.986783 0.000000 3.189638 6.267798 6.726537 0.000000 4.067305 7.124287 7.556448 0.960981 0.000000 3.533696 0.962161 1.561467 6.671555 7.484609 0.000000 2.950488 5.835728 6.173396 0.972454 1.554634 6.298222 0.000000 1.011866 2.591911 3.001839 3.744210 4.612205 3.179010 3.263694 0.000000 1.661810 1.583282 2.093277 4.707378 5.572179 2.210006 4.261156 1.010719 0.000000 4.804701 2.685913 1.725546 7.369086 8.118051 3.145762 6.639272 3.886135 3.271321 0.000000 5.482571 3.359455 2.401464 7.956123 8.717597 3.906681 7.198204 4.520610 3.951609 0.961707 0.000000 4.338893 2.912974 2.116663 6.628882 7.336601 3.455329 5.844621 3.384002 2.996452 0.972369 1.549832 0.000000 1.583150 4.421587 5.158760 2.695810 3.452703 4.604835 2.947586 2.590011 3.143971 6.319222 7.037597 5.863239 0.000000 2.151414 4.638870 5.378365 3.153358 3.734059 4.634852 3.411382 3.092976 3.515707 6.539324 7.338012 6.106858 0.962810 0.000000 2.067765 5.152609 5.798171 1.745906 2.487560 5.419778 2.168188 2.961792 3.727777 6.784927 7.465298 6.214499 0.985259 1.554093 0.000000 2.135460 3.476029 3.531505 3.687229 4.360480 3.967491 2.923570 1.538361 2.158572 3.783616 4.439758 2.998175 3.394646 3.682657 3.461088 0.000000 2.636617 4.720835 4.817616 2.748314 3.331191 5.270871 1.826660 2.352148 3.252589 4.979061 5.503081 4.119716 3.510337 3.933174 3.181899 1.399360 0.000000 2.602211 3.793255 3.903875 4.026040 4.535315 3.959619 3.396374 2.373319 2.739112 4.207250 5.024688 3.516644 3.463183 3.372519 3.613888 1.382265 2.302415 0.000000 3.247006 3.418620 3.086208 4.933121 5.588777 4.025568 4.088139 2.353041 2.561740 2.748922 3.265856 1.832581 4.683476 4.997776 4.805152 1.399032 2.310215 2.308747 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:.8207,1.1652,-.2989;-2.2365,1.845,-.1885;-2.9222,1.1355,-.1942;3.6404,-.3183,-.4495;4.3877,-.7736,-.0525;-2.3786,2.3556,.6146;2.8887,-.9351,-.4317;.0125,.6039,-.5346;-.8382,1.1304,-.3905;-3.7211,-.3923,-.1222;-4.2966,-.7341,-.8127;-2.9459,-.9786,-.093;2.1741,1.8703,.1225;2.2246,2.0573,1.0656;2.8739,1.2003,-.0565;.0329,-.7634,.1701;1.139,-1.4518,-.3406;.1438,-.5555,1.5321;-1.1644,-1.4011,-.1719; 1.7624147 0.6453275 0.5310118 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= 2.66D-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 -707.068752397874 -707.068752398 1 7.049468029691e+02 -2.783447745200e+03 8.190557203912e+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 7.8503 157.93 0.0431 0.000 41 42 0.59764 41 43 -0.33990 -706.780257588 2 Singlet-A 8.0220 154.55 0.0578 0.000 39 42 0.10061 40 42 0.56538 40 43 0.37696 40 44 -0.10176 3 Singlet-A 8.0948 153.17 0.0768 0.000 38 42 0.16321 38 43 -0.10920 39 42 0.59271 39 43 0.22460 40 43 -0.11857 40 44 0.10100 4 Singlet-A 8.1551 152.03 0.0336 0.000 38 42 0.59140 38 43 -0.20578 39 42 -0.16981 39 43 -0.13863 41 43 0.12107 41 44 0.13044 5 Singlet-A 8.5285 145.38 0.0040 0.000 38 42 -0.17296 41 42 0.36605 41 43 0.53174 41 44 0.16759 6 Singlet-A 8.6344 143.59 0.0034 0.000 39 42 0.13442 40 42 -0.41338 40 43 0.48426 40 44 -0.21952 7 Singlet-A 8.6769 142.89 0.0273 0.000 37 42 0.54022 38 42 -0.15452 38 43 -0.12928 39 42 0.15658 39 43 -0.32672 40 43 -0.10353 8 Singlet-A 8.8422 140.22 0.0038 0.000 37 42 -0.15450 38 42 0.14617 38 43 0.42937 39 42 0.19664 39 43 -0.41812 41 44 -0.11574 9 Singlet-A 8.8946 139.39 0.0021 0.000 36 42 -0.12236 37 42 0.40159 38 42 0.16771 38 43 0.35466 39 43 0.32544 41 43 0.10922 41 44 -0.12557 10 Singlet-A 8.9190 139.01 0.0016 0.000 36 42 0.68507 11 Singlet-A 9.0599 136.85 0.0011 0.000 38 43 0.29796 41 43 -0.21186 41 44 0.54219 41 45 -0.22321 12 Singlet-A 9.1501 135.50 0.0009 0.000 39 43 -0.15693 40 43 0.26043 40 44 0.55918 40 45 0.24210 13 Singlet-A 9.2883 133.48 0.0027 0.000 35 42 -0.10582 37 43 0.19737 39 44 0.59443 39 45 0.22721 14 Singlet-A 9.3046 133.25 0.0005 0.000 35 42 -0.16562 37 43 0.62213 39 44 -0.17796 39 45 -0.11107 15 Singlet-A 9.3528 132.56 0.0020 0.000 33 43 0.11339 35 42 0.62876 37 43 0.21990 16 Singlet-A 9.3878 132.07 0.0011 0.000 36 43 0.17338 38 44 0.59459 38 45 -0.24250 17 Singlet-A 9.4131 131.72 0.0090 0.000 34 42 0.19416 36 43 0.63807 38 44 -0.16601 18 Singlet-A 9.5280 130.13 0.0119 0.000 32 43 -0.12455 33 42 -0.22646 34 42 0.56032 35 43 -0.21389 36 43 -0.22462 19 Singlet-A 9.6404 128.61 0.0152 0.000 33 42 0.16574 34 42 0.17116 35 43 0.10333 38 45 0.12199 41 44 0.27218 41 45 0.53059 41 47 0.13522 20 Singlet-A 9.6754 128.14 0.0505 0.000 33 42 0.47037 34 42 0.28113 35 43 0.32011 41 44 -0.10726 41 45 -0.21567 PT1814S Fri Apr 21 22:44:05 2023 -24.65426 -24.65231 -24.64011 -19.17976 -19.15427 -19.15418 -19.15094 -19.14823 -6.87266 -1.20897 -1.16906 -1.16013 -1.07981 -1.04955 -1.04569 -1.03400 -1.03167 -0.60553 -0.59928 -0.57440 -0.57298 -0.56035 -0.55648 -0.52966 -0.50876 -0.50617 -0.45290 -0.43921 -0.43171 -0.41889 -0.41792 -0.41424 -0.40448 -0.39747 -0.38999 -0.37347 -0.36957 -0.35280 -0.35059 -0.34502 -0.33960 -0.01633 -0.00121 0.02089 0.04128 0.04858 0.05720 0.09271 0.09765 0.10795 0.12041 0.12130 0.12587 0.14577 0.14905 0.15256 0.15709 0.16535 0.17122 0.17565 0.18258 0.19658 0.20339 0.21465 0.22293 0.23167 0.23821 0.24657 0.25542 0.26093 0.26525 0.26985 0.28025 0.29121 0.29381 0.29725 0.30636 0.31495 0.32696 0.33522 0.34206 0.35998 0.36544 0.37941 0.39295 0.40537 0.40883 0.44659 0.46839 0.47492 0.48397 0.49028 0.49588 0.51150 0.51721 0.54176 0.55096 0.57090 0.57677 0.59399 0.62265 0.64423 0.65307 0.66119 0.74937 0.90197 0.91743 0.92527 0.94780 0.96453 0.97576 0.98586 0.99190 1.00376 1.01082 1.01299 1.03379 1.05210 1.06826 1.08212 1.08956 1.15129 1.22359 1.23605 1.24025 1.24755 1.27667 1.29520 1.30675 1.31167 1.33238 1.34203 1.35907 1.36295 1.37661 1.38806 1.39184 1.39862 1.40926 1.42343 1.44171 1.45250 1.46294 1.47778 1.49320 1.51489 1.52766 1.56435 1.57627 1.58602 1.59741 1.62420 1.67166 1.71245 1.73463 1.75878 1.76517 1.86438 1.93898 1.96432 1.98241 1.99634 2.00873 2.01929 2.05561 2.08436 2.22541 2.23263 2.24659 2.26228 2.27124 2.29875 2.33908 2.35924 2.41708 2.43995 2.48069 2.52178 2.59596 2.64741 2.66500 2.67408 2.69516 2.80091 2.82712 3.07099 3.08171 3.09749 3.10293 3.14005 3.16406 3.18243 3.18814 3.20384 3.26021 3.27939 3.28656 3.29722 3.30327 3.41270 3.62487 3.66138 3.69598 3.70153 3.73991 3.77631 3.78707 3.80665 3.80899 3.83561 3.83860 3.86505 3.87376 3.87745 3.88508 3.88926 3.89948 3.96986 3.97408 4.07992 4.25005 4.26524 4.38299 4.65127 4.66690 4.93881 4.95113 4.96454 4.98620 5.05615 5.32932 5.35255 5.35457 5.36174 5.47688 5.59749 5.60645 5.64091 5.64518 5.73079 6.29120 6.31258 6.36177 6.40077 6.42250 6.45282 6.46408 6.59722 6.72285 14.53946 49.84601 49.85344 49.87066 49.89385 49.93465 66.81874 66.83397 66.84396 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 0.542959 -0.667580 0.403317 -0.612945 0.287135 0.271432 0.302282 -0.889854 0.561838 -0.608399 0.281358 0.316363 -0.664771 0.270235 0.407719 0.916633 -0.394325 -0.320610 -0.402786 -0.00000 -0.0221 1.6123 1.1038 1.9541 -35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905 13.3860 -4.9755 -8.4104 -2.5338 9.0822 7.8905 16.7284 -1.0100 0.5514 -5.8565 -27.5877 2.6219 -5.3804 4.6926 17.7484 -7.0359 -1200.6324 -518.4141 -160.0467 -43.7970 184.5293 -26.3974 40.9626 15.1335 14.7313 -312.5190 -289.7835 -99.7529 57.7395 -0.7631 12.3129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0687524 RMSD=1.940e-09 PG=C01 [X(B1F3H10O5)] 0 1.3688563179 -0.3611588264 0.3469086946 0 1.1324316083 2.6579029829 -0.4594510955 0 0.3322690516 3.006774327 -0.9196344551 0 0.851935988 -3.4763419103 0.7965949947 0 0.4869209333 -4.2193877523 1.2845810727 0 1.2267446755 3.1696775136 0.3498365041 0 0.1071155316 -3.0282180917 0.3605961899 0 0.7587676064 0.0969855861 -0.3177482029 0 0.9450625326 1.0900667368 -0.3429855486 0 -1.2486397271 3.1711109667 -1.5913720208 0 -1.4248106058 3.3923623095 -2.5105525189 0 -1.5759222633 2.2653142785 -1.4575052898 0 2.1730888737 -1.2092308313 1.4147795286 0 1.9767446226 -0.9566343243 2.3228801231 0 1.8351640945 -2.1290754755 1.3126612822 0 -0.7196742002 -0.2598879789 -0.0866498744 0 -0.8370310643 -1.6308660057 -0.3413155294 0 -1.0480469415 0.0477921008 1.2203168783 0 -1.4556106553 0.4927484125 -1.0081847859 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:1.3689,-.3612,.3469;1.1324,2.6579,-.4595;.3323,3.0068,-.9196;.8519,-3.4763,.7966;.4869,-4.2194,1.2846;1.2267,3.1697,.3498;.1071,-3.0282,.3606;.7588,.097,-.3177;.9451,1.0901,-.343;-1.2486,3.1711,-1.5914;-1.4248,3.3924,-2.5106;-1.5759,2.2653,-1.4575;2.1731,-1.2092,1.4148;1.9767,-.9566,2.3229;1.8352,-2.1291,1.3127;-.7197,-.2599,-.0867;-.837,-1.6309,-.3413;-1.048,.0478,1.2203;-1.4556,.4927,-1.0082; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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/ CONF24 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 41 552.3937705696 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) -0.0173011274 0.000000 3.133823 0.000000 3.744545 0.986783 0.000000 3.189638 6.267798 6.726537 0.000000 4.067305 7.124287 7.556448 0.960981 0.000000 3.533696 0.962161 1.561467 6.671555 7.484609 0.000000 2.950488 5.835728 6.173396 0.972454 1.554634 6.298222 0.000000 1.011866 2.591911 3.001839 3.744210 4.612205 3.179010 3.263694 0.000000 1.661810 1.583282 2.093277 4.707378 5.572179 2.210006 4.261156 1.010719 0.000000 4.804701 2.685913 1.725546 7.369086 8.118051 3.145762 6.639272 3.886135 3.271321 0.000000 5.482571 3.359455 2.401464 7.956123 8.717597 3.906681 7.198204 4.520610 3.951609 0.961707 0.000000 4.338893 2.912974 2.116663 6.628882 7.336601 3.455329 5.844621 3.384002 2.996452 0.972369 1.549832 0.000000 1.583150 4.421587 5.158760 2.695810 3.452703 4.604835 2.947586 2.590011 3.143971 6.319222 7.037597 5.863239 0.000000 2.151414 4.638870 5.378365 3.153358 3.734059 4.634852 3.411382 3.092976 3.515707 6.539324 7.338012 6.106858 0.962810 0.000000 2.067765 5.152609 5.798171 1.745906 2.487560 5.419778 2.168188 2.961792 3.727777 6.784927 7.465298 6.214499 0.985259 1.554093 0.000000 2.135460 3.476029 3.531505 3.687229 4.360480 3.967491 2.923570 1.538361 2.158572 3.783616 4.439758 2.998175 3.394646 3.682657 3.461088 0.000000 2.636617 4.720835 4.817616 2.748314 3.331191 5.270871 1.826660 2.352148 3.252589 4.979061 5.503081 4.119716 3.510337 3.933174 3.181899 1.399360 0.000000 2.602211 3.793255 3.903875 4.026040 4.535315 3.959619 3.396374 2.373319 2.739112 4.207250 5.024688 3.516644 3.463183 3.372519 3.613888 1.382265 2.302415 0.000000 3.247006 3.418620 3.086208 4.933121 5.588777 4.025568 4.088139 2.353041 2.561740 2.748922 3.265856 1.832581 4.683476 4.997776 4.805152 1.399032 2.310215 2.308747 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:.8207,1.1652,-.2989;-2.2365,1.845,-.1885;-2.9222,1.1355,-.1942;3.6404,-.3183,-.4495;4.3877,-.7736,-.0525;-2.3786,2.3556,.6146;2.8887,-.9351,-.4317;.0125,.6039,-.5346;-.8382,1.1304,-.3905;-3.7211,-.3923,-.1222;-4.2966,-.7341,-.8127;-2.9459,-.9786,-.093;2.1741,1.8703,.1225;2.2246,2.0573,1.0656;2.8739,1.2003,-.0565;.0329,-.7634,.1701;1.139,-1.4518,-.3406;.1438,-.5555,1.5321;-1.1644,-1.4011,-.1719; 1.7624147 0.6453275 0.5310118 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= 5.11D-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 -707.072818778309 -707.108286123084 -0.035467344775 -707.108473980697 -0.000187857613 -707.108728120093 -0.000254139396 -707.108744639420 -0.000016519327 -707.108745666634 -0.000001027214 -707.108745747252 -0.000000080618 -707.108745757988 -0.000000010736 -707.108745758056 -0.000000000068 -707.108745758133 -0.000000000077 -707.108745758 10 7.048264702458e+02 -2.783611952777e+03 8.193002673308e+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. PT854.200S Fri Apr 21 22:45:53 2023 -24.65179 -24.64990 -24.63671 -19.17654 -19.15329 -19.15315 -19.14968 -19.14684 -6.86099 -1.20419 -1.16511 -1.15551 -1.07626 -1.04714 -1.04306 -1.03142 -1.02903 -0.60189 -0.59492 -0.57165 -0.57034 -0.55750 -0.55391 -0.52564 -0.50469 -0.50249 -0.45176 -0.43832 -0.42979 -0.41703 -0.41613 -0.41313 -0.40341 -0.39626 -0.38863 -0.37188 -0.36817 -0.35211 -0.34997 -0.34450 -0.33908 -0.01628 -0.00077 0.02030 0.04076 0.04748 0.05635 0.09137 0.09636 0.10418 0.11812 0.11887 0.12539 0.14485 0.14632 0.15012 0.15482 0.16205 0.16897 0.17472 0.18031 0.19190 0.20057 0.20952 0.21911 0.22280 0.23327 0.23796 0.24975 0.25079 0.25817 0.26526 0.27109 0.27874 0.28100 0.28891 0.29479 0.30206 0.30685 0.32299 0.33373 0.34645 0.35789 0.36643 0.38498 0.39086 0.39807 0.41087 0.43251 0.43631 0.44263 0.45964 0.46311 0.46985 0.47953 0.49379 0.49922 0.51937 0.52209 0.53130 0.55043 0.56046 0.57001 0.59226 0.61104 0.62419 0.63737 0.64016 0.64456 0.67644 0.68683 0.69396 0.70925 0.72014 0.73857 0.75008 0.76265 0.78247 0.79256 0.79568 0.80991 0.81874 0.82885 0.84860 0.85114 0.86581 0.87844 0.88481 0.90254 0.93444 0.93997 0.94562 0.96637 0.97934 0.98879 0.99644 1.00787 1.02190 1.03118 1.03994 1.04849 1.06088 1.07272 1.09865 1.10089 1.11101 1.12353 1.14152 1.14997 1.15356 1.16179 1.16544 1.18522 1.20114 1.21247 1.21534 1.22540 1.23850 1.25874 1.26018 1.27228 1.29487 1.29693 1.31212 1.32065 1.32516 1.34293 1.34389 1.36676 1.38045 1.38859 1.39868 1.40840 1.43068 1.43738 1.45218 1.46617 1.47418 1.49786 1.51308 1.51674 1.53192 1.55172 1.55456 1.56583 1.56956 1.59573 1.61795 1.62075 1.64397 1.65130 1.66503 1.68404 1.68962 1.72228 1.72732 1.75587 1.78165 1.79475 1.80709 1.83253 1.84753 1.89454 1.98714 2.00016 2.01512 2.05877 2.09075 2.14472 2.15065 2.18853 2.21056 2.22277 2.29878 2.33742 2.37860 2.40507 2.52140 2.56031 2.57996 2.63105 2.66646 2.71096 2.71974 2.73361 2.75259 2.76510 2.79226 2.80370 2.83133 2.85307 2.88704 2.98949 3.00498 3.08408 3.11550 3.12622 3.14420 3.16625 3.19957 3.23642 3.27219 3.29439 3.31186 3.31660 3.32752 3.35625 3.38194 3.38764 3.40946 3.41393 3.41870 3.42345 3.45159 3.47090 3.47280 3.49395 3.50011 3.59306 3.62040 3.67898 3.71429 3.72519 3.72934 3.74723 3.76324 3.97471 3.97859 3.99111 4.01219 4.06721 4.08770 4.09651 4.14253 4.15750 4.17399 4.20650 4.28247 4.29047 4.32001 4.33786 4.43259 4.60269 4.61080 4.61895 4.62868 4.64089 4.66597 4.67195 4.67898 4.70945 4.71411 4.72463 4.74762 4.76258 4.78178 4.78901 4.81724 4.82045 4.83316 4.87921 4.88742 4.93062 4.94843 4.95846 4.99650 5.03714 5.04018 5.06423 5.08355 5.08874 5.10296 5.11971 5.12833 5.14451 5.15073 5.16383 5.17077 5.21464 5.22502 5.23555 5.24616 5.26487 5.28480 5.30597 5.35088 5.38020 5.38187 5.39784 5.42575 5.43707 5.45657 5.46359 5.49539 5.51943 5.54621 5.55985 5.57127 5.58319 5.59970 5.62304 5.65987 5.69402 5.70479 5.74410 5.74821 5.78230 5.79301 5.81032 5.86473 5.90320 6.08829 6.37749 6.42854 6.49079 6.49829 6.54554 6.61187 6.64569 6.65019 6.65156 6.66146 6.67035 6.72158 6.72714 6.75772 6.78396 6.81115 6.87249 6.91556 6.92747 6.93475 6.94776 6.95429 6.98678 6.99734 7.00432 7.02479 7.04075 7.05620 7.07179 7.16490 7.19131 7.23819 7.34314 7.35033 7.45025 7.45479 7.47233 7.64032 8.02222 8.03460 14.32975 14.34123 14.36488 14.37646 14.38183 14.40518 14.41223 14.41292 14.41614 14.42955 14.44390 14.44735 14.45422 14.47683 14.56109 14.64883 14.64996 14.65140 14.66347 14.79689 14.95142 15.03133 15.03589 15.05756 15.06548 16.01418 19.32992 19.34439 19.35361 19.37262 19.37374 19.38376 19.40382 19.42133 19.45420 19.46727 19.52045 19.57981 19.59056 19.60890 19.69109 49.97862 49.98546 50.00378 50.00850 50.07199 66.99448 67.07138 67.08875 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 0.594770 -0.667412 0.437437 -0.623717 0.240761 0.225189 0.371789 -1.074773 0.608202 -0.636747 0.237314 0.391282 -0.662334 0.228741 0.424430 1.302055 -0.496813 -0.393920 -0.506252 -0.00000 -0.0399 1.7282 0.9388 1.9672 -34.9351 -52.8079 -56.4015 -2.3638 8.4663 7.4771 13.1131 -4.7598 -8.3533 -2.3638 8.4663 7.4771 15.6120 -0.1163 0.4910 -5.5168 -25.6106 2.0242 -5.1819 4.7523 16.8865 -6.9075 -1193.5049 -513.1481 -159.1156 -41.7884 174.2177 -25.2895 38.9038 14.5070 14.1038 -313.8867 -287.6789 -99.1634 54.4905 -0.8104 11.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1087458 RMSD=3.159e-09 Dipole=0.4482638,0.3566303,0.5204446 Quadrupole=-9.0463651,6.4170181,2.629347,1.3870852,5.7197705,-6.8613605 PG=C01 [X(B1F3H10O5)] 0 1.3688563179 -0.3611588264 0.3469086946 0 1.1324316083 2.6579029829 -0.4594510955 0 0.3322690516 3.006774327 -0.9196344551 0 0.851935988 -3.4763419103 0.7965949947 0 0.4869209333 -4.2193877523 1.2845810727 0 1.2267446755 3.1696775136 0.3498365041 0 0.1071155316 -3.0282180917 0.3605961899 0 0.7587676064 0.0969855861 -0.3177482029 0 0.9450625326 1.0900667368 -0.3429855486 0 -1.2486397271 3.1711109667 -1.5913720208 0 -1.4248106058 3.3923623095 -2.5105525189 0 -1.5759222633 2.2653142785 -1.4575052898 0 2.1730888737 -1.2092308313 1.4147795286 0 1.9767446226 -0.9566343243 2.3228801231 0 1.8351640945 -2.1290754755 1.3126612822 0 -0.7196742002 -0.2598879789 -0.0866498744 0 -0.8370310643 -1.6308660057 -0.3413155294 0 -1.0480469415 0.0477921008 1.2203168783 0 -1.4556106553 0.4927484125 -1.0081847859