Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 9Agua-BF3 CONF27 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1376,-3.3375;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.5551,-1.4588,3.0343;2.5212,.7541,-3.1423;3.4479,.6372,-2.9085;.1044,1.61,2.9775;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212111/Gau-10787.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212111/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9Agua-BF3 CONF27 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.3881 1.4005 1.3862 1.504 1.0269 1.0495 1.5046 1.4379 0.9751 1.8669 0.9626 0.9623 0.9892 0.9966 1.7999 1.703 1.003 0.9634 1.6169 1.6567 0.9629 0.9831 1.7579 0.9774 0.9624 0.9823 1.7457 0.9626 0.9861 1.7375 0.9718 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 6 6 14 9 9 12 8 8 14 10 10 20 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 14 16 16 12 18 18 14 20 20 20 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.7796 111.3669 107.61 109.7494 110.625 107.6733 115.3572 115.7459 107.8406 164.9625 106.7256 106.5747 109.4796 107.2845 122.0335 103.7993 109.4096 113.2195 107.1183 101.7145 104.016 105.8526 98.6441 104.3355 105.6538 103.323 104.4202 99.7982 104.0474 104.2596 104.3782 109.3354 120.3132 99.138 115.9884 103.3104 105.7263 97.5963 101.4563 103.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 19 11 23 26 5 5 11 13 11 19 11 23 26 6 7 12 14 15 20 22 25 28 6 7 12 14 15 20 22 25 28 13 11 17 19 23 21 21 26 29 13 11 17 19 23 21 21 26 29 10 8 1 7 1 1 8 1 7 10 8 1 7 1 1 8 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8268 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 178.4926 172.7913 176.7887 178.0126 176.732 171.3931 174.9756 172.7072 177.4826 179.4306 182.1495 172.8483 175.204 177.6826 178.0637 177.3324 176.8917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 7 15 15 22 22 7 7 12 12 15 15 7 7 12 12 22 22 6 6 16 16 8 8 14 14 15 15 15 24 24 24 8 8 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 19 19 19 19 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 9 18 9 18 9 18 10 20 10 20 10 20 24 25 24 25 24 25 8 20 8 20 10 22 10 22 8 27 28 8 27 28 30 31 30 31 30 31 -162.7567 70.0182 77.3214 -49.9038 -42.603 -169.8281 -61.4837 53.1886 164.552 167.8848 -77.4429 33.9205 -138.4401 101.8237 -8.4976 -128.2338 -23.3175 85.3785 -64.0298 157.9758 43.6421 24.4096 -83.0551 -87.9699 164.5654 148.8399 41.3752 -150.4894 -45.4147 83.3766 -171.5488 -38.4351 66.6395 -46.5499 62.0087 67.8298 176.3884 -160.7816 -52.223 78.8404 -27.8961 -156.2312 97.0323 48.7699 -58.3125 151.2178 44.1354 22.5113 163.121 -81.4316 130.162 -89.2282 26.2191 -12.0953 -116.9111 98.926 -5.8898 -137.3676 117.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1075.0343349493 31 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00117 0.00205 0.00249 0.00324 0.00400 0.00463 0.00495 0.00607 0.00649 0.00801 0.01166 0.01302 0.01409 0.01503 0.01768 0.02046 0.02147 0.02420 0.02716 0.02817 0.03117 0.03511 0.03640 0.04046 0.04300 0.04529 0.04903 0.04927 0.05288 0.05483 0.05660 0.05769 0.05919 0.06294 0.06393 0.06854 0.06912 0.07307 0.07432 0.07498 0.07688 0.07772 0.08558 0.08915 0.09296 0.09586 0.09812 0.10289 0.10924 0.11071 0.11836 0.12007 0.12163 0.12760 0.14320 0.15778 0.16089 0.18394 0.22105 0.24381 0.25381 0.28143 0.32853 0.37277 0.41196 0.44546 0.45720 0.46280 0.46704 0.47347 0.48029 0.49033 0.49980 0.50312 0.51769 0.52415 0.54743 0.54785 0.54837 0.54965 0.55039 0.55490 0.56168 0.56964 0.60449 0.77021 -1.05809918e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66240 2.67173 2.63170 2.82610 1.92684 1.95603 2.93065 2.83488 1.85007 3.47848 1.83514 1.82359 1.86005 1.87394 3.38960 3.38969 1.88339 1.82445 3.18956 3.23987 1.82493 1.85630 3.40133 1.85281 1.82477 1.86010 3.33989 1.82429 1.86629 3.33169 1.84597 1.83339 1.90374 1.94063 1.87998 1.92667 1.92438 1.88795 2.01849 1.99316 1.90811 2.92925 1.77459 1.86404 1.77740 1.86100 2.23977 1.91059 1.87153 2.01352 1.87571 1.65229 1.83041 1.94206 1.71889 1.84007 1.83985 1.94084 1.83672 1.75185 1.85980 1.81053 1.83121 1.88569 2.09901 1.76125 2.03243 1.78140 1.85425 1.69453 1.81295 1.80263 3.09594 3.20197 2.85179 3.02449 3.10113 3.06070 2.96434 3.05789 2.96105 3.10349 3.15041 3.15649 2.98958 3.06691 3.18242 3.04241 3.06339 3.09881 -2.92496 1.12082 1.28264 -0.95476 -0.82570 -3.06309 -0.92813 1.01177 3.02594 3.04956 -1.29372 0.72044 -2.44904 1.74791 -0.19051 -2.27674 -0.10570 1.79081 -1.51304 2.37746 0.34855 0.26759 -1.57661 -1.61868 2.82031 2.15677 0.31257 -2.94574 -0.95485 1.34459 -2.94771 -1.00858 0.98231 -0.95247 0.96422 0.93452 2.85121 -2.83805 -0.92135 1.33697 -0.53761 -2.74314 1.66546 1.16716 -0.77054 2.95772 1.02003 0.42190 2.84917 -1.41116 2.34928 -1.50663 0.51623 -0.04169 -1.86708 1.86845 0.04305 -2.25346 2.20433 0.00001 -0.00000 0.00001 0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00012 0.00003 -0.00007 0.00001 -0.00004 0.00002 0.00010 0.00001 -0.00024 -0.00000 -0.00000 0.00002 -0.00001 -0.00008 -0.00029 0.00001 0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00010 0.00000 0.00000 -0.00002 0.00017 -0.00001 -0.00003 0.00015 -0.00003 -0.00001 0.00002 0.00005 0.00002 -0.00005 -0.00008 0.00003 0.00019 0.00000 -0.00003 -0.00001 -0.00011 0.00011 0.00027 0.00008 -0.00030 0.00001 -0.00010 -0.00009 -0.00003 -0.00016 0.00000 -0.00007 0.00012 0.00006 -0.00017 -0.00023 0.00009 -0.00001 -0.00001 0.00018 -0.00002 -0.00009 0.00003 -0.00000 -0.00004 0.00007 0.00006 -0.00002 0.00001 0.00007 0.00006 -0.00005 0.00034 0.00002 -0.00005 0.00022 -0.00020 -0.00035 0.00009 -0.00002 0.00001 0.00011 0.00002 -0.00014 -0.00013 -0.00040 -0.00003 0.00009 0.00024 0.00010 0.00024 0.00011 0.00033 0.00019 -0.00012 -0.00004 0.00013 -0.00035 -0.00026 -0.00009 0.00011 0.00025 0.00024 0.00038 0.00057 0.00045 -0.00077 -0.00063 -0.00072 0.00019 0.00023 0.00002 0.00006 0.00051 0.00055 0.00027 0.00003 0.00044 0.00019 0.00047 0.00022 0.00013 0.00017 0.00010 0.00013 -0.00018 -0.00015 -0.00015 -0.00023 -0.00035 -0.00043 0.00026 0.00024 0.00039 0.00037 0.00007 0.00004 0.00012 0.00004 0.00001 0.00009 -0.00005 -0.00012 -0.00011 -0.00019 -0.00012 -0.00019 0.00004 -0.00005 0.00001 0.00010 0.00007 0.00004 -0.00016 -0.00006 0.00000 0.00004 0.00001 0.00000 0.00002 0.00005 -0.00013 0.00001 0.00002 0.00001 0.00001 -0.00010 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00006 -0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00006 -0.00004 -0.00008 0.00001 0.00014 0.00010 0.00016 -0.00016 -0.00011 -0.00004 0.00012 -0.00009 0.00003 0.00015 0.00007 -0.00003 0.00001 0.00002 0.00015 -0.00022 0.00007 -0.00003 0.00005 0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00005 0.00005 0.00005 -0.00001 0.00001 0.00005 -0.00004 -0.00014 -0.00038 -0.00002 -0.00020 -0.00026 -0.00000 -0.00006 -0.00015 0.00007 0.00007 -0.00017 -0.00013 0.00013 0.00016 0.00005 -0.00006 -0.00007 -0.00023 -0.00013 -0.00022 -0.00012 -0.00028 -0.00018 -0.00002 -0.00010 -0.00006 0.00006 -0.00002 0.00002 0.00013 0.00008 0.00007 0.00002 0.00007 0.00024 -0.00001 0.00012 0.00005 -0.00002 -0.00012 -0.00008 -0.00017 0.00021 0.00012 0.00006 -0.00018 -0.00027 -0.00052 0.00023 -0.00001 0.00023 0.00022 0.00029 0.00029 -0.00000 -0.00000 -0.00004 -0.00009 -0.00002 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 -0.00014 -0.00024 -0.00016 -0.00010 -0.00020 -0.00012 -0.00000 -0.00004 -0.00005 -0.00008 -0.00002 -0.00006 -0.00008 0.00007 0.00003 0.00003 0.00008 -0.00000 -0.00014 0.00004 0.00002 -0.00020 0.00001 0.00000 0.00004 0.00004 -0.00021 -0.00029 0.00002 0.00002 0.00008 -0.00018 0.00003 -0.00001 0.00010 0.00002 0.00002 0.00000 0.00023 -0.00001 -0.00003 0.00012 -0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00010 0.00004 0.00025 -0.00004 -0.00012 0.00000 0.00003 0.00022 0.00043 -0.00008 -0.00040 -0.00003 0.00002 -0.00018 0.00000 -0.00000 0.00007 -0.00010 0.00013 0.00008 -0.00001 -0.00045 0.00016 -0.00003 0.00005 0.00018 -0.00002 -0.00012 0.00002 0.00001 -0.00009 0.00013 0.00011 -0.00004 0.00002 0.00012 0.00002 -0.00019 -0.00004 -0.00000 -0.00026 -0.00003 -0.00020 -0.00040 -0.00006 0.00005 0.00009 -0.00006 -0.00011 -0.00002 0.00003 -0.00036 -0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00014 -0.00014 0.00007 -0.00028 -0.00028 -0.00007 0.00024 0.00034 0.00031 0.00041 0.00064 0.00069 -0.00078 -0.00051 -0.00067 0.00017 0.00011 -0.00006 -0.00011 0.00073 0.00067 0.00033 -0.00015 0.00017 -0.00032 0.00070 0.00021 0.00036 0.00039 0.00039 0.00042 -0.00019 -0.00016 -0.00020 -0.00031 -0.00038 -0.00049 0.00023 0.00021 0.00038 0.00036 -0.00007 -0.00021 -0.00004 -0.00006 -0.00019 -0.00002 -0.00005 -0.00016 -0.00016 -0.00027 -0.00014 -0.00025 2.66232 2.67180 2.63173 2.82613 1.92692 1.95603 2.93051 2.83492 1.85008 3.47828 1.83514 1.82360 1.86009 1.87398 3.38939 3.38940 1.88341 1.82447 3.18964 3.23970 1.82495 1.85629 3.40143 1.85283 1.82479 1.86010 3.34011 1.82428 1.86626 3.33181 1.84595 1.83337 1.90379 1.94065 1.87996 1.92667 1.92428 1.88799 2.01875 1.99312 1.90799 2.92925 1.77462 1.86426 1.77783 1.86092 2.23937 1.91056 1.87155 2.01335 1.87571 1.65228 1.83047 1.94195 1.71901 1.84015 1.83984 1.94039 1.83688 1.75181 1.85985 1.81071 1.83119 1.88557 2.09904 1.76126 2.03233 1.78153 1.85436 1.69450 1.81297 1.80274 3.09596 3.20178 2.85175 3.02449 3.10087 3.06067 2.96414 3.05749 2.96098 3.10354 3.15050 3.15643 2.98947 3.06689 3.18245 3.04206 3.06329 3.09882 -2.92495 1.12080 1.28266 -0.95477 -0.82565 -3.06308 -0.92827 1.01163 3.02600 3.04928 -1.29401 0.72037 -2.44880 1.74825 -0.19020 -2.27633 -0.10506 1.79150 -1.51382 2.37695 0.34788 0.26776 -1.57650 -1.61874 2.82019 2.15750 0.31324 -2.94541 -0.95501 1.34475 -2.94803 -1.00788 0.98252 -0.95211 0.96461 0.93491 2.85164 -2.83824 -0.92151 1.33677 -0.53792 -2.74352 1.66497 1.16739 -0.77033 2.95810 1.02039 0.42183 2.84896 -1.41120 2.34922 -1.50682 0.51620 -0.04173 -1.86724 1.86830 0.04279 -2.25360 2.20408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.001087 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.261031e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.4089 1.4138 1.3926 1.4955 1.0196 1.0351 1.5508 1.5002 0.979 1.8407 0.9711 0.965 0.9843 0.9916 1.7937 1.7937 0.9966 0.9655 1.6878 1.7145 0.9657 0.9823 1.7999 0.9805 0.9656 0.9843 1.7674 0.9654 0.9876 1.7631 0.9768 0.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 6 6 14 9 9 12 8 8 14 10 10 20 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 14 16 16 12 18 18 14 20 20 20 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.0764 111.1898 107.7147 110.3899 110.2589 108.1716 115.6511 114.1995 109.3266 167.8334 101.6766 106.8017 101.8374 106.6275 128.3295 109.4686 107.2306 115.3664 107.4703 94.6691 104.8745 111.2718 98.4849 105.4283 105.4159 111.2018 105.2361 100.3735 106.5589 103.7355 104.9208 108.042 120.2647 100.912 116.4494 102.0668 106.2406 97.0895 103.8741 103.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 11 19 11 23 26 5 5 11 13 11 19 11 23 6 7 12 14 15 20 22 25 28 6 7 12 14 15 20 22 25 13 11 17 19 23 21 21 26 29 13 11 17 19 23 21 21 26 10 8 1 7 1 1 8 1 7 10 8 1 7 1 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.3842 -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 = 0.0 183.4595 163.3958 173.2906 177.6816 175.3653 169.8442 175.2044 169.6556 177.8171 180.5052 180.8535 171.29 175.7208 182.3392 174.3174 175.5191 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 7 15 15 22 22 7 7 12 12 15 15 7 7 12 12 22 22 6 6 16 16 8 8 14 14 15 15 15 24 24 24 8 8 25 25 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 19 19 19 19 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 9 18 9 18 9 18 10 20 10 20 10 20 24 25 24 25 24 25 8 20 8 20 10 22 10 22 8 27 28 8 27 28 30 31 30 31 30 -167.5881 64.2185 73.4899 -54.7035 -47.3089 -175.5023 -53.178 57.9702 173.3733 174.727 -74.1248 41.2783 -140.3199 100.1481 -10.9156 -130.4476 -6.0562 102.6058 -86.6907 136.2186 19.9703 15.3315 -90.3332 -92.7437 161.5916 123.5737 17.9089 -168.7787 -54.709 77.0391 -168.8912 -57.7876 56.2821 -54.5727 55.246 53.5439 163.3625 -162.6083 -52.7897 76.6029 -30.8026 -157.1706 95.424 66.8733 -44.1486 169.4651 58.4432 24.173 163.2454 -80.8534 134.604 -86.3236 29.5776 -2.3884 -106.976 107.0544 2.4668 -129.1138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0329824612 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0495,-2.0732,-.8627;.8,-2.3712,-1.9917;-1.1419,-1.4404,-1.239;-.2376,-3.2152,-.1312;.8774,-1.1691,.0085;.5671,-1.0938,.9845;1.0281,-.1969,-.3569;-.7146,1.8352,2.4986;2.2157,-.1377,-3.3374;1.7274,3.5549,1.181;1.2288,1.1495,-.8201;1.711,1.0853,-1.6815;.0602,-.9378,2.3925;.1372,.023,2.67;.3247,1.5212,-1.0139;.555,-1.4588,3.0343;2.5212,.7541,-3.1424;3.4479,.6372,-2.9085;.1044,1.61,2.9774;.8216,2.0011,2.4304;2.0429,2.6622,1.3526;1.8299,2.1678,.5368;-1.2185,2.0926,-1.2053;-1.6681,1.3932,-1.6898;-1.6052,2.0519,-.3033;-2.1747,1.8585,1.3355;-2.9714,2.3472,1.5656;-2.4241,.9054,1.3781;-2.6281,-.819,1.4408;-1.789,-1.0316,1.8825;-2.4678,-1.064,.5231; 0.000000 1.388144 0.000000 1.400519 2.281269 0.000000 1.386172 2.291406 2.279238 0.000000 1.503954 2.334959 2.388981 2.334342 0.000000 2.153894 3.247157 2.825704 2.528323 1.026912 0.000000 2.175874 2.729963 2.652079 3.280713 1.049455 1.678169 0.000000 5.211332 6.336518 4.988156 5.713985 4.214359 3.537562 3.914104 0.000000 3.816224 2.967128 4.168225 5.076388 3.748340 4.723474 3.209004 6.821917 0.000000 6.218406 6.785713 6.248408 7.170584 4.941008 4.795372 4.114621 3.264494 5.855801 0.000000 3.431997 3.735219 3.535976 4.655651 2.487110 2.954117 1.437894 3.906568 2.994579 3.168518 0.000000 3.661588 3.587937 3.835828 4.969308 2.938181 3.628270 1.965920 4.890758 2.119512 3.780725 0.989238 0.000000 3.447561 4.671606 3.858170 3.412359 2.530810 1.504614 3.007493 2.881149 6.174060 4.942857 4.005444 4.838978 0.000000 4.108672 5.282320 4.365452 4.297932 3.008706 2.067068 3.162873 2.009750 6.358851 4.149768 3.826422 4.747711 1.002957 0.000000 3.608131 4.041425 3.312482 4.850617 2.930555 3.300063 1.969329 3.676466 3.424425 3.304747 0.996576 1.599244 4.209535 3.981275 0.000000 3.977378 5.114060 4.597925 3.705845 3.056712 2.082092 3.649146 3.570635 6.715827 5.472342 4.702529 5.481553 0.963441 1.582083 5.032022 0.000000 4.393184 3.748843 4.675100 5.694980 4.040821 4.925837 3.300366 6.592386 0.962600 5.212146 2.686849 1.702961 6.289176 6.324628 3.153302 6.849347 0.000000 4.804298 4.111242 5.307517 6.011404 4.287064 5.143031 3.614105 6.928090 1.517453 5.310127 3.089964 2.173248 6.485222 6.515937 3.758356 6.933890 0.962865 0.000000 5.321282 6.405245 5.351316 5.750050 4.139527 3.390673 3.903306 0.975055 6.884034 3.105456 3.987240 4.956061 2.614478 1.616925 3.998388 3.102274 6.635159 6.838839 0.000000 5.295328 6.218742 5.400288 5.907005 3.989815 3.425446 3.555614 1.546600 6.307588 2.189929 3.384808 4.305527 3.036143 2.106854 3.512841 3.522312 5.958098 6.104211 0.983127 0.000000 5.595112 6.169636 5.804313 6.476509 4.224149 4.052251 3.482251 3.098535 5.464934 0.962265 2.769786 3.435516 4.239366 3.511784 3.139137 4.692998 4.906540 4.922556 2.739491 1.757904 0.000000 4.807817 5.296887 5.000424 5.804931 3.510158 3.526086 2.652017 3.230191 4.524786 1.532865 1.799883 2.471234 4.027475 3.466455 2.255754 4.584243 4.001554 4.102497 3.040633 2.151814 0.977390 0.000000 4.367960 4.961690 3.533948 5.503461 4.062525 4.258682 3.317931 3.746886 4.616665 4.063417 2.650863 3.134199 4.874673 4.597683 1.656652 5.807916 4.419121 5.176267 4.413411 4.169918 4.183740 3.511888 0.000000 3.956016 4.511467 2.917024 5.070742 3.991073 4.281707 3.402166 4.318307 4.487986 4.944176 3.034472 3.393102 5.008588 4.913679 2.108226 5.949246 4.479760 5.313177 4.997236 4.852237 4.963697 4.218335 0.962372 0.000000 4.479668 5.310353 3.645017 5.444436 4.078572 4.033904 3.463247 2.947995 5.347840 3.945680 3.018777 3.718979 4.356482 3.999050 2.123904 5.303859 5.174095 5.858473 3.725717 3.655735 4.052474 3.538234 0.982259 1.536383 0.000000 5.023645 6.148954 4.310094 5.625413 4.499110 4.044305 4.164918 1.866895 6.715385 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3.153820 1.767393 0.000000 5.882181 6.950333 5.032395 6.556470 5.414430 4.961558 5.073411 2.472129 7.266378 5.411079 5.008832 5.847445 4.548422 4.053106 4.305995 5.391318 7.382996 8.117307 3.431153 3.940877 5.255870 5.087456 3.321489 3.684597 2.361254 0.965371 0.000000 4.447174 5.621848 3.662890 5.018402 4.081899 3.595784 3.940773 2.247643 6.219821 5.349123 4.271109 5.081194 3.277620 3.041345 3.701420 4.173911 6.502481 7.224509 3.084693 3.617251 4.933610 4.627416 3.099103 3.247151 2.197456 0.987598 1.562232 0.000000 3.590315 4.923855 2.881328 3.742367 3.626665 3.091394 3.925646 3.464770 6.036314 6.437419 4.786540 5.450875 2.806549 3.129471 4.416688 3.583260 6.564166 7.260066 3.997170 4.560796 5.814934 5.426183 4.145040 3.961163 3.483624 2.739777 3.241416 1.763052 0.000000 3.396925 4.787121 3.080034 3.438168 3.147611 2.411671 3.562345 3.136651 5.929526 6.026100 4.579367 5.291994 1.863413 2.300918 4.396258 2.607538 6.466634 7.061929 3.449507 4.027076 5.316485 5.014512 4.467827 4.423433 3.812951 2.978385 3.608263 2.118419 0.976847 0.000000 2.820330 4.085008 1.941537 3.124559 3.136916 2.860320 3.439432 3.891570 5.230745 6.437829 4.332003 4.865208 3.078171 3.498476 3.964427 3.889415 5.804734 6.534974 4.418461 4.806246 5.801652 5.266509 3.770757 3.426943 3.313534 3.090399 3.701532 2.206792 0.970187 1.526757 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9135,-.9873,-.2181;-3.0706,-.1858,-.1589;-1.4397,-1.2125,1.0949;-2.1722,-2.1985,-.8549;-.8888,-.2489,-1.0188;-.0764,-.7939,-1.3061;-.5719,.6375,-.5883;3.1272,.012,-.1513;-3.0868,1.7097,.159;2.4194,3.3449,-1.2197;-.2004,1.9463,.0436;-1.0827,2.3637,.1707;1.2103,-1.5722,-1.6855;1.9763,-.9423,-1.5865;.1484,1.739,.9485;1.234,-1.918,-2.5866;-2.849,2.6371,.3218;-3.1954,3.1191,-.44;3.1707,.1548,-1.1188;2.7818,1.0442,-1.2695;1.9307,2.5981,-1.5867;1.1477,2.4923,-1.0061;.8149,1.2695,2.4567;.1456,.7311,2.8977;1.5274,.6366,2.2104;2.7405,-.483,1.579;3.4501,-.7338,2.1834;2.2072,-1.2999,1.425;1.0938,-2.5753,.9331;1.1578,-2.4264,-.0302;.2192,-2.2193,1.156; 0.5078734 0.3864713 0.3154100 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.33D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.55349302e+00 1.82719406e+00 3.50163997e-01 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004247188 0.005629105 0.004467156 0.004888622 -0.001354028 -0.008041208 -0.007368052 0.005579591 -0.000587886 -0.001618594 -0.008477954 0.005942105 -0.000185003 0.000411470 0.000871507 -0.000111443 -0.001169908 -0.003048706 -0.000811366 -0.002905184 0.000499557 -0.002921931 0.000597108 -0.001636648 -0.002170218 -0.004074789 -0.001764974 -0.000197464 0.003539830 -0.000147325 0.000675865 0.002550056 -0.000413433 -0.000807849 0.000407766 0.001046674 -0.002531745 -0.000317439 0.001015116 0.000169637 -0.001155746 0.000352581 0.001571830 -0.000063706 0.000118178 0.000771354 -0.001335047 0.001537742 -0.000735661 0.002823067 -0.000726186 0.004290780 0.000522705 0.000512435 0.000298561 0.000865429 0.002228201 0.001282361 0.000676795 -0.000131832 0.001831749 -0.000446391 0.002417927 -0.000620974 -0.002572668 -0.003231488 0.000778096 0.002321628 -0.001377262 -0.001826314 -0.002212662 -0.002553154 -0.001069589 0.000252850 0.002818894 0.002338036 0.000836577 0.000466291 -0.002136146 0.001998570 0.000602454 -0.000577790 -0.001269810 0.000527830 -0.002706436 0.000857638 0.001642034 0.004370115 -0.000662113 0.001987378 0.000882383 -0.001852745 -0.005393959 0.008477954 0.002603054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04208339718 -1013.04208431586 -0.000000918681 -1013.04208430644 0.000000009419 -1013.04208433211 -0.000000025663 -1013.04208433229 -0.000000000182 -1013.04208433231 -0.000000000026 -1013.04208433 6 1.009739882093e+03 -4.563899626910e+03 1.459290696559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT35531.700S Fri Sep 30 00:24:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.970554 -0.422273 -0.423979 -0.432701 -0.943762 0.585294 0.616833 0.350617 0.321045 0.313705 -1.009183 0.518163 -0.828659 0.460319 0.489512 0.351863 -0.621510 0.317866 -0.753672 0.422077 -0.732091 0.410495 -0.700059 0.302942 0.417303 -0.763215 0.345554 0.424713 -0.625511 0.345671 0.292094 -0.00000 -24.65606 -24.65366 -24.65105 -19.16700 -19.13919 -19.13441 -19.13224 -19.13208 -19.12657 -19.12477 -19.12444 -19.11571 -6.87340 -1.21121 -1.16806 -1.16569 -1.06753 -1.03086 -1.03043 -1.02298 -1.01826 -1.01329 -1.01017 -1.00286 -0.99596 -0.59756 -0.58599 -0.55345 -0.54858 -0.54344 -0.54093 -0.53724 -0.53360 -0.53248 -0.52556 -0.52524 -0.51162 -0.50252 -0.45226 -0.43739 -0.43041 -0.42638 -0.42304 -0.41423 -0.40984 -0.40474 -0.40018 -0.39911 -0.39694 -0.38413 -0.38026 -0.37639 -0.36685 -0.34321 -0.33768 -0.32999 -0.32916 -0.32561 -0.32457 -0.32279 -0.32005 -0.00522 0.01940 0.02429 0.02842 0.05275 0.05876 0.06978 0.07659 0.08995 0.10784 0.11031 0.11398 0.11968 0.12225 0.12966 0.13951 0.14023 0.15318 0.16170 0.16252 0.16870 0.17107 0.17682 0.17970 0.18221 0.18591 0.19010 0.19726 0.20712 0.20957 0.21345 0.22046 0.22851 0.23339 0.23823 0.23916 0.24360 0.25212 0.25812 0.26309 0.26564 0.26955 0.26984 0.27603 0.28078 0.28338 0.28918 0.28962 0.29427 0.29728 0.30360 0.30540 0.31392 0.31811 0.31934 0.32762 0.33509 0.35023 0.35629 0.37720 0.37959 0.38948 0.39718 0.41011 0.41787 0.43426 0.44548 0.45650 0.46528 0.47437 0.49349 0.49872 0.50921 0.52141 0.52614 0.53184 0.54001 0.55142 0.55667 0.57082 0.57779 0.57971 0.58657 0.59475 0.60994 0.61400 0.62095 0.63588 0.65069 0.65916 0.66548 0.68339 0.69055 0.70247 0.72153 0.78307 0.92969 0.93966 0.96062 0.97222 0.97590 0.98656 0.99246 0.99916 1.00598 1.01031 1.01923 1.02168 1.03275 1.05042 1.06010 1.06749 1.07105 1.07561 1.08233 1.08499 1.09990 1.10537 1.11537 1.12815 1.13889 1.14511 1.14846 1.16184 1.17728 1.22692 1.25092 1.26071 1.26662 1.28392 1.29507 1.30166 1.30664 1.31146 1.32507 1.33169 1.34260 1.34402 1.34795 1.36936 1.37074 1.37993 1.38073 1.39005 1.39269 1.41233 1.41340 1.42365 1.42930 1.44393 1.44522 1.45563 1.47403 1.47720 1.48995 1.49639 1.51125 1.52486 1.54085 1.55086 1.58253 1.58640 1.59352 1.59863 1.61508 1.62749 1.64795 1.66135 1.66863 1.68992 1.71090 1.72216 1.73011 1.74019 1.75426 1.78264 1.78940 1.80496 1.81124 1.86179 1.90504 1.96233 1.99551 2.01832 2.02762 2.03049 2.04902 2.05116 2.07082 2.11769 2.18676 2.21433 2.23403 2.26572 2.27940 2.29833 2.30669 2.31536 2.36236 2.38792 2.39626 2.40296 2.41203 2.43554 2.46198 2.47699 2.57836 2.58861 2.60263 2.60885 2.64582 2.68762 2.69331 2.70846 2.72455 2.72889 2.75202 2.78594 2.81339 2.82498 2.84747 2.86009 2.92198 2.93394 3.07681 3.08028 3.08277 3.09157 3.09409 3.11114 3.12100 3.12805 3.14172 3.15128 3.16019 3.16503 3.17241 3.18714 3.19689 3.20301 3.22292 3.27131 3.29098 3.30881 3.31005 3.31983 3.32709 3.33461 3.34568 3.37590 3.46479 3.64364 3.68219 3.69427 3.70072 3.71037 3.72900 3.74254 3.75627 3.77078 3.79124 3.80235 3.80698 3.82082 3.83418 3.84368 3.87746 3.89073 3.91011 3.91323 3.92087 3.92390 3.93573 3.93863 3.95171 3.95506 3.96805 3.97619 4.08263 4.23711 4.25332 4.38973 4.63929 4.65121 5.00159 5.00639 5.01595 5.02447 5.03570 5.04939 5.05932 5.08077 5.13125 5.37128 5.38951 5.39326 5.41558 5.43532 5.44967 5.48086 5.48468 5.55764 5.62804 5.64837 5.65665 5.66978 5.67442 5.68842 5.70645 5.74526 5.79086 6.30583 6.31256 6.34968 6.39664 6.43127 6.44559 6.48211 6.59873 6.64670 14.54727 49.87587 49.87796 49.90266 49.91462 49.92505 49.92889 49.93122 49.96630 49.97939 66.82311 66.84095 66.84808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.965326 -0.429187 -0.415139 -0.407949 -0.907937 0.594053 0.606117 0.364029 0.334301 0.323862 -0.923770 0.451003 -0.817884 0.440776 0.471798 0.359917 -0.657248 0.319555 -0.761091 0.413316 -0.743004 0.405345 -0.698564 0.301516 0.406135 -0.752912 0.345521 0.415750 -0.644046 0.352927 0.287483 -0.00000 1.63638834e+00 1.41587175e+00 -4.29990387e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1593 3.5988 -0.1093 5.5012 -90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991 -5.3876 -1.5051 6.8927 -11.6436 10.8283 -1.5991 15.9517 70.8272 5.4353 13.3850 34.9328 31.1298 7.8467 -42.4625 -37.7438 22.7554 -2170.3877 -1462.8715 -763.1480 -86.4914 239.2935 37.9928 -25.8570 24.6251 40.0086 -518.4258 -469.0771 -430.5437 -93.9955 8.4114 -76.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0420843 5.01E-9 1.783E-5 10.0257513,-6.5959016,-3.4298498,-6.046108,-4.2509893,-5.5157534 C01 [X(B1F3H18O9)] 0.3521133 2.0063623 0.7313242 -0.000029906 -0.000020717 -0.000040408 0.000007387 0.000002590 -0.000003934 0.000003592 0.000015032 0.000006445 0.000001592 -0.000011395 -0.000001609 0.000011330 -0.000008320 -0.000015837 -0.000013854 0.000008869 0.000052972 0.000010507 0.000002618 -0.000000354 0.000018666 -0.000005744 -0.000041921 -0.000011957 -0.000003481 0.000002313 -0.000001127 0.000003161 0.000025033 0.000006900 -0.000022211 0.000070037 0.000014534 0.000008643 -0.000034209 -0.000022082 0.000008612 -0.000022660 -0.000004014 -0.000010971 0.000001604 -0.000020275 0.000031836 -0.000028090 0.000011604 -0.000016827 -0.000003877 -0.000011453 0.000002184 0.000018574 0.000022703 0.000008413 -0.000002739 -0.000012072 0.000009455 0.000020583 -0.000001324 0.000008062 0.000018162 0.000004175 -0.000005375 -0.000012358 0.000004756 -0.000014709 -0.000018700 0.000034532 -0.000004621 0.000004282 -0.000010148 -0.000001689 -0.000008601 -0.000005267 0.000012613 0.000000407 -0.000029170 -0.000022488 0.000031250 0.000006393 0.000013124 -0.000004949 0.000011242 0.000015996 0.000001155 0.000020610 -0.000013901 -0.000019273 -0.000005553 0.000007746 0.000006861 -0.000012321 0.000003492 -0.000000162 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2244,-1.9314,-.8892;1.0037,-2.0209,-2.0595;-1.0404,-1.3907,-1.2164;.0778,-3.1777,-.2855;.9406,-1.0315,.0667;.5887,-1.0344,1.0237;1.0352,-.054,-.2605;-.7988,1.8511,2.4362;1.8734,-.5409,-2.9238;2.1641,3.5237,1.3525;1.2076,1.3301,-.8127;1.6273,1.1462,-1.6839;.0238,-.9525,2.4657;.0799,.0008,2.751;.2987,1.6779,-1.0034;.4928,-1.4802,3.1242;2.2177,.3332,-3.1698;3.1782,.2339,-3.1567;-.0014,1.6717,2.975;.7498,2.0409,2.4609;2.1559,2.5656,1.4673;1.8992,2.2036,.593;-1.3147,2.218,-1.2147;-1.7535,1.5628,-1.7721;-1.7179,2.1038,-.324;-2.2691,1.8107,1.3294;-3.0888,2.2473,1.5932;-2.4645,.8428,1.3134;-2.4939,-.9179,1.2261;-1.7024,-1.079,1.7754;-2.1845,-1.1114,.3271; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 9Agua-BF3 CONF27 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2244,-1.9314,-.8892;1.0037,-2.0209,-2.0595;-1.0404,-1.3907,-1.2164;.0778,-3.1777,-.2855;.9406,-1.0315,.0667;.5887,-1.0344,1.0237;1.0352,-.054,-.2605;-.7988,1.8511,2.4362;1.8734,-.5409,-2.9238;2.1641,3.5237,1.3525;1.2076,1.3301,-.8127;1.6273,1.1462,-1.6839;.0238,-.9525,2.4657;.0799,.0008,2.751;.2987,1.6779,-1.0034;.4928,-1.4802,3.1242;2.2177,.3332,-3.1698;3.1782,.2339,-3.1567;-.0014,1.6717,2.975;.7498,2.0409,2.4609;2.1559,2.5656,1.4673;1.8992,2.2036,.593;-1.3147,2.218,-1.2147;-1.7535,1.5628,-1.7721;-1.7179,2.1038,-.324;-2.2691,1.8107,1.3294;-3.0888,2.2473,1.5932;-2.4645,.8428,1.3134;-2.4939,-.9179,1.2261;-1.7024,-1.079,1.7754;-2.1845,-1.1114,.3271; Optimization 9Agua-BF3 CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 17 19 20 21 23 23 25 26 26 28 29 29 2 3 4 5 6 7 13 11 19 26 17 21 12 15 22 17 14 16 19 23 18 20 21 22 24 25 26 27 28 29 30 31 1.4089 1.4138 1.3926 1.4955 1.0196 1.0351 1.5508 1.5002 0.979 1.8407 0.9711 0.965 0.9843 0.9916 1.7937 1.7937 0.9966 0.9655 1.6878 1.7145 0.9657 0.9823 1.7999 0.9805 0.9656 0.9843 1.7674 0.9654 0.9876 1.7631 0.9768 0.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 19 7 7 7 12 12 15 6 6 14 9 9 12 8 8 14 10 10 20 15 15 24 8 8 8 25 25 27 28 28 30 1 1 1 1 1 1 5 5 5 8 11 11 11 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 26 12 15 22 15 22 22 14 16 16 12 18 18 14 20 20 20 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.0764 111.1898 107.7147 110.3899 110.2589 108.1716 115.6511 114.1995 109.3266 167.8334 101.6766 106.8017 101.8374 106.6275 128.3295 109.4686 107.2306 115.3664 107.4703 94.6691 104.8745 111.2718 98.4849 105.4283 105.4159 111.2018 105.2361 100.3735 106.5589 103.7355 104.9208 108.042 120.2647 100.912 116.4494 102.0668 106.2406 97.0895 103.8741 103.2829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 19 11 23 26 5 5 11 13 11 19 11 23 26 6 7 12 14 15 20 22 25 28 6 7 12 14 15 20 22 25 28 13 11 17 19 23 21 21 26 29 13 11 17 19 23 21 21 26 29 10 8 1 7 1 1 8 1 7 10 8 1 7 1 1 8 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3842 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 183.4595 163.3958 173.2906 177.6816 175.3653 169.8442 175.2044 169.6556 177.8171 180.5052 180.8535 171.29 175.7208 182.3392 174.3174 175.5191 177.5488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 26 26 19 19 19 7 7 15 15 22 22 7 7 12 12 15 15 7 7 12 12 22 22 6 6 16 16 8 8 14 14 15 15 15 24 24 24 8 8 25 25 27 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 26 26 26 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 19 19 19 19 21 21 21 21 26 26 26 26 26 26 29 29 29 29 29 29 6 7 6 7 6 7 12 15 22 12 15 22 14 16 14 16 14 20 25 27 28 9 18 9 18 9 18 10 20 10 20 10 20 24 25 24 25 24 25 8 20 8 20 10 22 10 22 8 27 28 8 27 28 30 31 30 31 30 31 -167.5881 64.2185 73.4899 -54.7035 -47.3089 -175.5023 -53.178 57.9702 173.3733 174.727 -74.1248 41.2783 -140.3199 100.1481 -10.9156 -130.4476 -6.0562 102.6058 -86.6907 136.2186 19.9703 15.3315 -90.3332 -92.7437 161.5916 123.5737 17.9089 -168.7787 -54.709 77.0391 -168.8912 -57.7876 56.2821 -54.5727 55.246 53.5439 163.3625 -162.6083 -52.7897 76.6029 -30.8026 -157.1706 95.424 66.8733 -44.1486 169.4651 58.4432 24.173 163.2454 -80.8534 134.604 -86.3236 29.5776 -2.3884 -106.976 107.0544 2.4668 -129.1138 126.2986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00057 0.00092 0.00142 0.00185 0.00205 0.00252 0.00290 0.00325 0.00354 0.00408 0.00472 0.00527 0.00632 0.00650 0.00735 0.00766 0.00818 0.00884 0.00971 0.01061 0.01093 0.01161 0.01195 0.01242 0.01291 0.01380 0.01409 0.01470 0.01562 0.01627 0.01717 0.01736 0.01842 0.01863 0.01911 0.02037 0.02193 0.02213 0.02339 0.02520 0.02663 0.02854 0.03271 0.03376 0.04072 0.04384 0.04664 0.05023 0.05377 0.05507 0.06042 0.06215 0.06510 0.06976 0.07451 0.08937 0.09770 0.10731 0.13526 0.16118 0.18071 0.20088 0.26367 0.28910 0.31030 0.34799 0.38144 0.40304 0.40391 0.41399 0.42824 0.42970 0.45086 0.45533 0.45924 0.46212 0.46411 0.49605 0.50111 0.50944 0.52520 0.52609 0.52615 0.52683 0.52718 0.69898 Angle between quadratic step and forces= 83.07 degrees. 1 2 3 0.00149929 0.00001051 0.00000000 0.00000384 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66240 2.67173 2.63170 2.82610 1.92684 1.95603 2.93065 2.83488 1.85007 3.47848 1.83514 1.82359 1.86005 1.87394 3.38960 3.38969 1.88339 1.82445 3.18956 3.23987 1.82493 1.85630 3.40133 1.85281 1.82477 1.86010 3.33989 1.82429 1.86629 3.33169 1.84597 1.83339 1.90374 1.94063 1.87998 1.92667 1.92438 1.88795 2.01849 1.99316 1.90811 2.92925 1.77459 1.86404 1.77740 1.86100 2.23977 1.91059 1.87153 2.01352 1.87571 1.65229 1.83041 1.94206 1.71889 1.84007 1.83985 1.94084 1.83672 1.75185 1.85980 1.81053 1.83121 1.88569 2.09901 1.76125 2.03243 1.78140 1.85425 1.69453 1.81295 1.80263 3.09594 3.20197 2.85179 3.02449 3.10113 3.06070 2.96434 3.05789 2.96105 3.10349 3.15041 3.15649 2.98958 3.06691 3.18242 3.04241 3.06339 3.09881 -2.92496 1.12082 1.28264 -0.95476 -0.82570 -3.06309 -0.92813 1.01177 3.02594 3.04956 -1.29372 0.72044 -2.44904 1.74791 -0.19051 -2.27674 -0.10570 1.79081 -1.51304 2.37746 0.34855 0.26759 -1.57661 -1.61868 2.82031 2.15677 0.31257 -2.94574 -0.95485 1.34459 -2.94771 -1.00858 0.98231 -0.95247 0.96422 0.93452 2.85121 -2.83805 -0.92135 1.33697 -0.53761 -2.74314 1.66546 1.16716 -0.77054 2.95772 1.02003 0.42190 2.84917 -1.41116 2.34928 -1.50663 0.51623 -0.04169 -1.86708 1.86845 0.04305 -2.25346 2.20433 0.00001 -0.00000 0.00001 0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00012 0.00031 0.00000 -0.00093 0.00004 0.00001 -0.00046 0.00001 -0.00000 0.00010 0.00013 -0.00109 -0.00078 -0.00004 0.00004 0.00076 -0.00083 0.00003 -0.00003 0.00059 0.00010 0.00003 -0.00002 0.00062 -0.00002 -0.00010 0.00072 -0.00002 -0.00002 0.00008 -0.00006 -0.00010 0.00005 -0.00009 0.00011 0.00041 -0.00019 -0.00053 0.00060 0.00017 0.00015 0.00258 -0.00028 -0.00122 -0.00083 0.00016 -0.00131 0.00002 0.00027 0.00018 0.00086 -0.00039 0.00008 0.00064 -0.00144 0.00025 -0.00058 0.00083 0.00107 -0.00002 -0.00364 0.00124 0.00092 0.00057 0.00105 0.00029 -0.00041 -0.00018 0.00011 -0.00041 -0.00076 -0.00069 0.00017 -0.00035 -0.00049 -0.00064 -0.00017 -0.00059 0.00030 0.00007 -0.00061 -0.00037 -0.00012 -0.00057 -0.00076 0.00004 -0.00010 -0.00148 -0.00090 -0.00147 -0.00089 -0.00154 -0.00097 -0.00042 -0.00054 -0.00040 -0.00013 -0.00025 -0.00010 0.00130 0.00210 0.00096 0.00176 0.01580 0.01637 -0.01648 -0.01438 -0.01605 -0.00017 -0.00050 -0.00021 -0.00053 0.00343 0.00310 0.00206 0.00018 -0.00001 -0.00189 0.00294 0.00106 -0.00045 0.00017 -0.00037 0.00025 -0.00307 -0.00245 -0.00136 -0.00143 -0.00274 -0.00282 -0.00021 0.00044 -0.00056 0.00009 0.00097 -0.00065 0.00069 0.00223 0.00061 0.00194 0.00186 0.00192 -0.00165 -0.00159 -0.00021 -0.00015 0.00002 -0.00003 0.00002 0.00012 0.00031 0.00000 -0.00093 0.00004 0.00002 -0.00046 0.00001 -0.00000 0.00010 0.00013 -0.00109 -0.00078 -0.00004 0.00004 0.00076 -0.00083 0.00003 -0.00003 0.00059 0.00010 0.00003 -0.00002 0.00062 -0.00002 -0.00010 0.00072 -0.00002 -0.00002 0.00008 -0.00006 -0.00010 0.00005 -0.00009 0.00011 0.00041 -0.00019 -0.00053 0.00059 0.00017 0.00015 0.00258 -0.00028 -0.00122 -0.00084 0.00016 -0.00131 0.00002 0.00027 0.00018 0.00086 -0.00039 0.00009 0.00064 -0.00144 0.00024 -0.00058 0.00083 0.00107 -0.00003 -0.00364 0.00124 0.00092 0.00057 0.00105 0.00029 -0.00041 -0.00018 0.00011 -0.00041 -0.00076 -0.00069 0.00017 -0.00035 -0.00049 -0.00064 -0.00018 -0.00059 0.00030 0.00007 -0.00061 -0.00037 -0.00013 -0.00057 -0.00075 0.00004 -0.00010 -0.00148 -0.00090 -0.00147 -0.00089 -0.00154 -0.00097 -0.00042 -0.00054 -0.00040 -0.00013 -0.00025 -0.00010 0.00130 0.00210 0.00096 0.00176 0.01580 0.01637 -0.01648 -0.01438 -0.01605 -0.00017 -0.00050 -0.00021 -0.00053 0.00343 0.00310 0.00206 0.00018 -0.00001 -0.00189 0.00294 0.00106 -0.00046 0.00017 -0.00037 0.00025 -0.00307 -0.00245 -0.00136 -0.00143 -0.00274 -0.00282 -0.00021 0.00044 -0.00056 0.00009 0.00097 -0.00065 0.00068 0.00223 0.00061 0.00194 0.00186 0.00192 -0.00165 -0.00159 -0.00021 -0.00015 2.66242 2.67170 2.63171 2.82623 1.92715 1.95603 2.92971 2.83492 1.85008 3.47802 1.83515 1.82359 1.86015 1.87407 3.38851 3.38891 1.88335 1.82449 3.19032 3.23904 1.82495 1.85627 3.40192 1.85291 1.82480 1.86008 3.34051 1.82427 1.86619 3.33241 1.84596 1.83336 1.90383 1.94057 1.87987 1.92672 1.92429 1.88806 2.01890 1.99296 1.90758 2.92984 1.77476 1.86419 1.77998 1.86072 2.23855 1.90975 1.87169 2.01222 1.87573 1.65256 1.83058 1.94292 1.71849 1.84016 1.84049 1.93940 1.83696 1.75126 1.86063 1.81159 1.83119 1.88205 2.10026 1.76216 2.03300 1.78245 1.85454 1.69412 1.81277 1.80274 3.09553 3.20121 2.85110 3.02466 3.10078 3.06021 2.96370 3.05772 2.96046 3.10380 3.15048 3.15588 2.98921 3.06678 3.18185 3.04166 3.06342 3.09872 -2.92644 1.11992 1.28117 -0.95565 -0.82724 -3.06406 -0.92855 1.01123 3.02554 3.04944 -1.29397 0.72034 -2.44774 1.75002 -0.18955 -2.27498 -0.08990 1.80717 -1.52951 2.36309 0.33249 0.26741 -1.57711 -1.61889 2.81977 2.16019 0.31567 -2.94369 -0.95467 1.34458 -2.94959 -1.00565 0.98336 -0.95293 0.96439 0.93414 2.85146 -2.84112 -0.92380 1.33562 -0.53904 -2.74589 1.66264 1.16695 -0.77010 2.95717 1.02012 0.42287 2.84852 -1.41047 2.35151 -1.50602 0.51817 -0.03982 -1.86516 1.86680 0.04146 -2.25367 2.20417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000011 0.005811 0.001502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.972171e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.8477088135 31 31 31 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) -0.0335845259 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.408879 0.000000 1.413818 2.299095 0.000000 1.392634 2.311443 2.304406 0.000000 1.495508 2.345997 2.387401 2.339875 0.000000 2.143926 3.263662 2.792636 2.563009 1.019639 0.000000 2.139398 2.665661 2.647354 3.267239 1.035086 1.676201 0.000000 5.139249 6.200982 4.889703 5.784889 4.116925 3.499440 3.776964 0.000000 2.965252 1.921992 3.482473 4.139873 3.170854 4.180572 2.834225 6.449195 0.000000 6.208514 6.612945 6.404674 7.207304 4.888749 4.833846 4.083702 3.570846 5.906998 0.000000 3.407294 3.581198 3.552345 4.677080 2.534101 3.057151 1.500154 3.853920 2.898359 3.227274 0.000000 3.474332 3.249656 3.710901 4.801337 2.877193 3.628276 1.953712 4.832992 2.108121 3.893665 0.984294 0.000000 3.500492 4.751704 3.857759 3.538838 2.569383 1.550831 3.043413 2.921945 5.712918 5.084916 4.166487 4.918778 0.000000 4.123728 5.299208 4.351066 4.395821 3.001984 2.077033 3.159933 2.072415 5.976153 4.325614 3.967285 4.834757 0.996645 0.000000 3.611820 3.910636 3.354842 4.913392 2.982910 3.398456 2.023326 3.614619 3.330229 3.526644 0.991647 1.584551 4.362242 4.117825 0.000000 4.047557 5.236774 4.604294 3.831394 3.122497 2.149430 3.712743 3.638601 6.274322 5.565171 4.889594 5.594855 0.965457 1.582132 5.200811 0.000000 3.781945 2.872031 4.171688 5.022520 3.737446 4.702078 3.164209 6.544517 0.971112 5.534768 2.751342 1.793746 6.182638 6.303754 3.191235 6.773339 0.000000 4.307624 3.319170 4.919447 5.431068 4.122969 5.078421 3.614347 7.050749 1.535295 5.673156 3.252589 2.325297 6.555112 6.675027 3.874717 7.042696 0.965710 0.000000 5.288188 6.323872 5.293961 5.844151 4.080748 3.387997 3.810679 0.979012 6.573163 3.278937 3.990638 4.963234 2.673308 1.687844 3.989714 3.193934 6.668916 7.055149 0.000000 5.222818 6.082446 5.338858 5.935341 3.899712 3.398331 3.446184 1.560475 6.076429 2.329638 3.381022 4.330049 3.080199 2.166845 3.512347 3.592261 6.064266 6.381198 0.982310 0.000000 5.431966 5.899265 5.750728 6.354255 4.046885 3.951283 3.332215 3.190620 5.386235 0.965004 2.761191 3.496254 4.233172 3.540688 3.215816 4.677589 5.146798 5.278538 2.779607 1.799904 0.000000 4.701023 5.067906 4.983379 5.748730 3.414875 3.519552 2.563549 3.286503 4.461012 1.545911 1.793700 2.525094 4.121282 3.580446 2.320858 4.685644 4.214049 4.424455 3.093382 2.199205 0.980467 0.000000 4.437546 4.904737 3.619154 5.649465 4.157791 4.383018 3.405070 3.705328 4.549318 4.516337 2.704026 3.166076 5.038718 4.752646 1.714467 5.980779 4.455656 5.281519 4.424536 4.219391 4.399853 3.687389 0.000000 4.111055 4.530714 3.088841 5.294962 4.167669 4.477416 3.560296 4.324768 4.348129 5.381014 3.121264 3.407461 5.238711 5.124395 2.194422 6.187030 4.385900 5.291982 5.061240 4.940926 5.175133 4.398396 0.965626 0.000000 4.513829 5.237556 3.669821 5.578631 4.129201 4.121260 3.498565 2.920128 5.162440 4.460546 3.065273 3.735827 4.489671 4.136500 2.170182 5.442692 5.169402 5.957591 3.743867 3.721445 4.292810 3.732834 0.984321 1.546218 0.000000 5.014284 6.072659 4.270905 5.744632 4.469327 4.044137 4.113882 1.840731 6.385991 4.752724 4.111880 4.970282 3.766187 3.288565 3.471847 4.656185 6.523664 7.230900 2.805352 3.232246 4.491113 4.251090 2.747609 3.153820 1.767393 0.000000 5.882181 6.950333 5.032395 6.556470 5.414430 4.961558 5.073411 2.472129 7.266378 5.411079 5.008832 5.847445 4.548422 4.053106 4.305995 5.391318 7.382996 8.117307 3.431153 3.940877 5.255870 5.087456 3.321489 3.684597 2.361254 0.965371 0.000000 4.447174 5.621848 3.662890 5.018402 4.081899 3.595784 3.940773 2.247643 6.219821 5.349123 4.271109 5.081194 3.277620 3.041345 3.701420 4.173911 6.502481 7.224509 3.084693 3.617251 4.933610 4.627416 3.099103 3.247151 2.197456 0.987598 1.562232 0.000000 3.590315 4.923855 2.881328 3.742367 3.626665 3.091394 3.925646 3.464770 6.036314 6.437419 4.786540 5.450875 2.806549 3.129471 4.416688 3.583260 6.564166 7.260066 3.997170 4.560796 5.814934 5.426183 4.145040 3.961163 3.483624 2.739777 3.241416 1.763052 0.000000 3.396925 4.787121 3.080034 3.438168 3.147611 2.411671 3.562345 3.136651 5.929526 6.026100 4.579367 5.291994 1.863413 2.300918 4.396258 2.607538 6.466634 7.061929 3.449507 4.027076 5.316485 5.014512 4.467827 4.423433 3.812951 2.978385 3.608263 2.118419 0.976847 0.000000 2.820330 4.085008 1.941537 3.124559 3.136916 2.860320 3.439432 3.891570 5.230745 6.437829 4.332003 4.865208 3.078171 3.498476 3.964427 3.889415 5.804734 6.534974 4.418461 4.806246 5.801652 5.266509 3.770757 3.426943 3.313534 3.090399 3.701532 2.206792 0.970187 1.526757 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9135,-.9873,-.2181;-3.0706,-.1858,-.1589;-1.4397,-1.2125,1.0949;-2.1722,-2.1985,-.8549;-.8888,-.2489,-1.0188;-.0764,-.7939,-1.3061;-.5719,.6375,-.5883;3.1272,.012,-.1513;-3.0868,1.7097,.159;2.4194,3.3449,-1.2197;-.2004,1.9463,.0436;-1.0827,2.3637,.1707;1.2103,-1.5722,-1.6855;1.9763,-.9423,-1.5865;.1484,1.739,.9485;1.234,-1.918,-2.5866;-2.849,2.6371,.3218;-3.1954,3.1191,-.44;3.1707,.1548,-1.1188;2.7818,1.0442,-1.2695;1.9307,2.5981,-1.5867;1.1477,2.4923,-1.0061;.8149,1.2695,2.4567;.1456,.7311,2.8977;1.5274,.6366,2.2104;2.7405,-.483,1.579;3.4501,-.7338,2.1834;2.2072,-1.2999,1.425;1.0938,-2.5753,.9331;1.1578,-2.4264,-.0302;.2192,-2.2193,1.156; 0.5078734 0.3864713 0.3154100 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= 394 RedAO= T EigKep= 1.33D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04208433234 -1013.04208433 1 1.009739890546e+03 -4.563899636782e+03 1.459290697978e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 9.93D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D+00 1.22D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.84D-02 1.93D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-04 1.04D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.78D-07 3.27D-05. 61 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.16D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-13 2.89D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.38D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 535 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.542 -0.990 117.845 -0.103 0.966 112.649 110.639 -0.790 110.241 0.036 1.057 106.667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10738.400S Fri Sep 30 00:46:41 2022 -24.65606 -24.65366 -24.65105 -19.16700 -19.13919 -19.13441 -19.13224 -19.13208 -19.12657 -19.12477 -19.12444 -19.11571 -6.87340 -1.21121 -1.16806 -1.16569 -1.06753 -1.03086 -1.03043 -1.02298 -1.01826 -1.01329 -1.01017 -1.00286 -0.99596 -0.59756 -0.58599 -0.55345 -0.54858 -0.54344 -0.54093 -0.53724 -0.53360 -0.53248 -0.52556 -0.52524 -0.51162 -0.50252 -0.45226 -0.43739 -0.43041 -0.42638 -0.42304 -0.41423 -0.40984 -0.40474 -0.40018 -0.39911 -0.39694 -0.38413 -0.38026 -0.37639 -0.36685 -0.34321 -0.33768 -0.32999 -0.32916 -0.32561 -0.32457 -0.32279 -0.32005 -0.00522 0.01940 0.02429 0.02842 0.05275 0.05876 0.06978 0.07659 0.08995 0.10784 0.11031 0.11398 0.11968 0.12225 0.12966 0.13951 0.14023 0.15318 0.16170 0.16252 0.16870 0.17107 0.17682 0.17970 0.18221 0.18591 0.19010 0.19726 0.20712 0.20957 0.21345 0.22046 0.22851 0.23339 0.23823 0.23916 0.24360 0.25212 0.25812 0.26309 0.26564 0.26955 0.26984 0.27603 0.28078 0.28338 0.28918 0.28962 0.29427 0.29728 0.30360 0.30540 0.31392 0.31811 0.31934 0.32762 0.33509 0.35023 0.35629 0.37720 0.37959 0.38948 0.39718 0.41011 0.41787 0.43426 0.44548 0.45650 0.46528 0.47437 0.49349 0.49872 0.50921 0.52141 0.52614 0.53184 0.54001 0.55142 0.55667 0.57082 0.57779 0.57971 0.58657 0.59475 0.60994 0.61400 0.62095 0.63588 0.65069 0.65916 0.66548 0.68339 0.69055 0.70247 0.72153 0.78307 0.92969 0.93966 0.96062 0.97222 0.97590 0.98656 0.99246 0.99916 1.00598 1.01031 1.01923 1.02168 1.03275 1.05042 1.06010 1.06749 1.07105 1.07561 1.08233 1.08499 1.09990 1.10537 1.11537 1.12815 1.13889 1.14511 1.14846 1.16184 1.17728 1.22692 1.25092 1.26071 1.26662 1.28392 1.29507 1.30166 1.30664 1.31146 1.32507 1.33169 1.34260 1.34402 1.34795 1.36936 1.37074 1.37993 1.38073 1.39005 1.39269 1.41233 1.41340 1.42365 1.42930 1.44393 1.44522 1.45563 1.47403 1.47720 1.48995 1.49639 1.51125 1.52486 1.54085 1.55086 1.58253 1.58640 1.59352 1.59863 1.61508 1.62749 1.64795 1.66135 1.66863 1.68992 1.71090 1.72216 1.73011 1.74019 1.75426 1.78264 1.78940 1.80496 1.81124 1.86179 1.90504 1.96233 1.99551 2.01832 2.02762 2.03049 2.04902 2.05116 2.07082 2.11769 2.18676 2.21433 2.23403 2.26572 2.27940 2.29833 2.30669 2.31536 2.36236 2.38792 2.39626 2.40296 2.41203 2.43554 2.46198 2.47699 2.57836 2.58861 2.60263 2.60885 2.64582 2.68762 2.69331 2.70846 2.72455 2.72889 2.75202 2.78594 2.81339 2.82498 2.84747 2.86009 2.92198 2.93394 3.07681 3.08028 3.08277 3.09157 3.09409 3.11114 3.12100 3.12805 3.14172 3.15128 3.16019 3.16503 3.17241 3.18714 3.19689 3.20301 3.22292 3.27131 3.29098 3.30881 3.31005 3.31983 3.32709 3.33461 3.34568 3.37590 3.46479 3.64364 3.68219 3.69427 3.70072 3.71037 3.72900 3.74254 3.75627 3.77078 3.79124 3.80235 3.80698 3.82082 3.83418 3.84368 3.87746 3.89073 3.91011 3.91323 3.92087 3.92390 3.93573 3.93863 3.95171 3.95506 3.96805 3.97619 4.08263 4.23711 4.25332 4.38973 4.63929 4.65121 5.00159 5.00639 5.01595 5.02447 5.03570 5.04939 5.05933 5.08077 5.13125 5.37128 5.38951 5.39326 5.41558 5.43532 5.44967 5.48086 5.48468 5.55764 5.62804 5.64837 5.65665 5.66978 5.67442 5.68842 5.70645 5.74526 5.79086 6.30583 6.31256 6.34968 6.39664 6.43127 6.44559 6.48211 6.59873 6.64670 14.54727 49.87587 49.87796 49.90266 49.91462 49.92505 49.92889 49.93122 49.96630 49.97939 66.82311 66.84095 66.84808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.965326 -0.429187 -0.415139 -0.407949 -0.907937 0.594053 0.606117 0.364029 0.334301 0.323862 -0.923770 0.451003 -0.817884 0.440776 0.471798 0.359917 -0.657248 0.319555 -0.761091 0.413316 -0.743004 0.405345 -0.698564 0.301516 0.406135 -0.752912 0.345521 0.415750 -0.644046 0.352927 0.287483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.965326 -0.429187 -0.415139 -0.407949 0.292233 -0.000969 -0.017191 -0.003392 0.016253 -0.013797 0.009087 0.008359 -0.003636 0.00000 1.63638826e+00 1.41587183e+00 -4.29989483e-02 1.18541864e+02 -9.90212086e-01 1.17844784e+02 -1.03253495e-01 9.65722052e-01 1.12648835e+02 -9.8378 -4.2367 -0.0007 -0.0005 0.0007 9.3217 28.7769 36.4649 38.7470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2475 36.4180 38.3886 43.6993 54.6249 58.9186 62.7755 74.3562 79.5747 87.5336 107.0903 120.2738 131.8662 154.1265 182.6018 186.3118 199.1317 210.8579 227.2233 231.5476 245.3568 252.8156 261.2464 266.4044 280.6724 284.6635 307.4064 308.5355 324.5401 340.0618 357.7318 376.0375 390.9276 406.0451 411.8943 444.5178 465.8746 476.8481 495.0413 503.4559 509.0231 527.1865 567.0329 639.0641 663.3049 697.7274 731.5836 739.6395 749.4022 791.5126 815.9911 838.9160 853.4844 926.6939 937.0312 973.1513 1016.8140 1033.1747 1151.7746 1297.4871 1596.8718 1601.0391 1604.9162 1608.0309 1623.1285 1637.1392 1643.4926 1646.2097 1727.0756 2425.0953 2737.5747 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0420843 1.02E-9 1.783E-5 0.2347328 0.2608424 -1012.781242 -1012.7802978 -1012.8635502 10.0257503,-6.5959002,-3.4298501,-6.0461079,-4.2509889,-5.5157534 C01 [X(B1F3H18O9)] 0.3521133 2.0063623 0.7313241 2.3384329 0.0705427 -0.0182459 -0.0216426 2.3535386 0.1097985 0.0011335 0.0557625 2.3293677 -0.8454289 -0.0436153 0.3836062 -0.0255852 -0.6717368 -0.0025159 0.3753911 -0.0000533 -1.1528738 -1.2427447 0.2069554 -0.0742648 0.2420846 -0.6892576 0.014985 -0.0879681 0.0036075 -0.7282214 -0.5968374 -0.0939014 0.0321876 -0.0689593 -1.2013868 0.2318973 0.0356232 0.2640954 -0.7083349 -0.8544897 -0.2406528 0.0243001 -0.2565918 -1.4988927 0.0075041 0.0316592 -0.0423961 -1.5634823 0.5046581 -0.0380042 -0.3440371 -0.0255159 0.3325704 0.0031615 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EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2244,-1.9314,-.8892;1.0037,-2.0209,-2.0595;-1.0404,-1.3907,-1.2164;.0778,-3.1777,-.2855;.9406,-1.0315,.0667;.5887,-1.0344,1.0237;1.0352,-.054,-.2605;-.7988,1.8511,2.4362;1.8734,-.5409,-2.9238;2.1641,3.5237,1.3525;1.2076,1.3301,-.8127;1.6273,1.1462,-1.6839;.0238,-.9525,2.4657;.0799,.0008,2.751;.2987,1.6779,-1.0034;.4928,-1.4802,3.1242;2.2177,.3332,-3.1698;3.1782,.2339,-3.1567;-.0014,1.6717,2.975;.7498,2.0409,2.4609;2.1559,2.5656,1.4673;1.8992,2.2036,.593;-1.3147,2.218,-1.2147;-1.7535,1.5628,-1.7721;-1.7179,2.1038,-.324;-2.2691,1.8107,1.3294;-3.0888,2.2473,1.5932;-2.4645,.8428,1.3134;-2.4939,-.9179,1.2261;-1.7024,-1.079,1.7754;-2.1845,-1.1114,.3271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.8477088135 31 31 31 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) -0.0335845259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408879 0.000000 1.413818 2.299095 0.000000 1.392634 2.311443 2.304406 0.000000 1.495508 2.345997 2.387401 2.339875 0.000000 2.143926 3.263662 2.792636 2.563009 1.019639 0.000000 2.139398 2.665661 2.647354 3.267239 1.035086 1.676201 0.000000 5.139249 6.200982 4.889703 5.784889 4.116925 3.499440 3.776964 0.000000 2.965252 1.921992 3.482473 4.139873 3.170854 4.180572 2.834225 6.449195 0.000000 6.208514 6.612945 6.404674 7.207304 4.888749 4.833846 4.083702 3.570846 5.906998 0.000000 3.407294 3.581198 3.552345 4.677080 2.534101 3.057151 1.500154 3.853920 2.898359 3.227274 0.000000 3.474332 3.249656 3.710901 4.801337 2.877193 3.628276 1.953712 4.832992 2.108121 3.893665 0.984294 0.000000 3.500492 4.751704 3.857759 3.538838 2.569383 1.550831 3.043413 2.921945 5.712918 5.084916 4.166487 4.918778 0.000000 4.123728 5.299208 4.351066 4.395821 3.001984 2.077033 3.159933 2.072415 5.976153 4.325614 3.967285 4.834757 0.996645 0.000000 3.611820 3.910636 3.354842 4.913392 2.982910 3.398456 2.023326 3.614619 3.330229 3.526644 0.991647 1.584551 4.362242 4.117825 0.000000 4.047557 5.236774 4.604294 3.831394 3.122497 2.149430 3.712743 3.638601 6.274322 5.565171 4.889594 5.594855 0.965457 1.582132 5.200811 0.000000 3.781945 2.872031 4.171688 5.022520 3.737446 4.702078 3.164209 6.544517 0.971112 5.534768 2.751342 1.793746 6.182638 6.303754 3.191235 6.773339 0.000000 4.307624 3.319170 4.919447 5.431068 4.122969 5.078421 3.614347 7.050749 1.535295 5.673156 3.252589 2.325297 6.555112 6.675027 3.874717 7.042696 0.965710 0.000000 5.288188 6.323872 5.293961 5.844151 4.080748 3.387997 3.810679 0.979012 6.573163 3.278937 3.990638 4.963234 2.673308 1.687844 3.989714 3.193934 6.668916 7.055149 0.000000 5.222818 6.082446 5.338858 5.935341 3.899712 3.398331 3.446184 1.560475 6.076429 2.329638 3.381022 4.330049 3.080199 2.166845 3.512347 3.592261 6.064266 6.381198 0.982310 0.000000 5.431966 5.899265 5.750728 6.354255 4.046885 3.951283 3.332215 3.190620 5.386235 0.965004 2.761191 3.496254 4.233172 3.540688 3.215816 4.677589 5.146798 5.278538 2.779607 1.799904 0.000000 4.701023 5.067906 4.983379 5.748730 3.414875 3.519552 2.563549 3.286503 4.461012 1.545911 1.793700 2.525094 4.121282 3.580446 2.320858 4.685644 4.214049 4.424455 3.093382 2.199205 0.980467 0.000000 4.437546 4.904737 3.619154 5.649465 4.157791 4.383018 3.405070 3.705328 4.549318 4.516337 2.704026 3.166076 5.038718 4.752646 1.714467 5.980779 4.455656 5.281519 4.424536 4.219391 4.399853 3.687389 0.000000 4.111055 4.530714 3.088841 5.294962 4.167669 4.477416 3.560296 4.324768 4.348129 5.381014 3.121264 3.407461 5.238711 5.124395 2.194422 6.187030 4.385900 5.291982 5.061240 4.940926 5.175133 4.398396 0.965626 0.000000 4.513829 5.237556 3.669821 5.578631 4.129201 4.121260 3.498565 2.920128 5.162440 4.460546 3.065273 3.735827 4.489671 4.136500 2.170182 5.442692 5.169402 5.957591 3.743867 3.721445 4.292810 3.732834 0.984321 1.546218 0.000000 5.014284 6.072659 4.270905 5.744632 4.469327 4.044137 4.113882 1.840731 6.385991 4.752724 4.111880 4.970282 3.766187 3.288565 3.471847 4.656185 6.523664 7.230900 2.805352 3.232246 4.491113 4.251090 2.747609 3.153820 1.767393 0.000000 5.882181 6.950333 5.032395 6.556470 5.414430 4.961558 5.073411 2.472129 7.266378 5.411079 5.008832 5.847445 4.548422 4.053106 4.305995 5.391318 7.382996 8.117307 3.431153 3.940877 5.255870 5.087456 3.321489 3.684597 2.361254 0.965371 0.000000 4.447174 5.621848 3.662890 5.018402 4.081899 3.595784 3.940773 2.247643 6.219821 5.349123 4.271109 5.081194 3.277620 3.041345 3.701420 4.173911 6.502481 7.224509 3.084693 3.617251 4.933610 4.627416 3.099103 3.247151 2.197456 0.987598 1.562232 0.000000 3.590315 4.923855 2.881328 3.742367 3.626665 3.091394 3.925646 3.464770 6.036314 6.437419 4.786540 5.450875 2.806549 3.129471 4.416688 3.583260 6.564166 7.260066 3.997170 4.560796 5.814934 5.426183 4.145040 3.961163 3.483624 2.739777 3.241416 1.763052 0.000000 3.396925 4.787121 3.080034 3.438168 3.147611 2.411671 3.562345 3.136651 5.929526 6.026100 4.579367 5.291994 1.863413 2.300918 4.396258 2.607538 6.466634 7.061929 3.449507 4.027076 5.316485 5.014512 4.467827 4.423433 3.812951 2.978385 3.608263 2.118419 0.976847 0.000000 2.820330 4.085008 1.941537 3.124559 3.136916 2.860320 3.439432 3.891570 5.230745 6.437829 4.332003 4.865208 3.078171 3.498476 3.964427 3.889415 5.804734 6.534974 4.418461 4.806246 5.801652 5.266509 3.770757 3.426943 3.313534 3.090399 3.701532 2.206792 0.970187 1.526757 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9135,-.9873,-.2181;-3.0706,-.1858,-.1589;-1.4397,-1.2125,1.0949;-2.1722,-2.1985,-.8549;-.8888,-.2489,-1.0188;-.0764,-.7939,-1.3061;-.5719,.6375,-.5883;3.1272,.012,-.1513;-3.0868,1.7097,.159;2.4194,3.3449,-1.2197;-.2004,1.9463,.0436;-1.0827,2.3637,.1707;1.2103,-1.5722,-1.6855;1.9763,-.9423,-1.5865;.1484,1.739,.9485;1.234,-1.918,-2.5866;-2.849,2.6371,.3218;-3.1954,3.1191,-.44;3.1707,.1548,-1.1188;2.7818,1.0442,-1.2695;1.9307,2.5981,-1.5867;1.1477,2.4923,-1.0061;.8149,1.2695,2.4567;.1456,.7311,2.8977;1.5274,.6366,2.2104;2.7405,-.483,1.579;3.4501,-.7338,2.1834;2.2072,-1.2999,1.425;1.0938,-2.5753,.9331;1.1578,-2.4264,-.0302;.2192,-2.2193,1.156; 0.5078734 0.3864713 0.3154100 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= 394 RedAO= T EigKep= 1.33D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04208433233 -1013.04208433 1 1.009739878795e+03 -4.563899633493e+03 1.459290706440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.965326 -0.429187 -0.415139 -0.407949 -0.907937 0.594053 0.606117 0.364029 0.334301 0.323862 -0.923770 0.451003 -0.817884 0.440776 0.471798 0.359917 -0.657248 0.319555 -0.761091 0.413315 -0.743004 0.405345 -0.698564 0.301516 0.406135 -0.752912 0.345521 0.415750 -0.644045 0.352927 0.287483 -0.00000 4.1593 3.5988 -0.1093 5.5012 -90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991 -5.3876 -1.5051 6.8927 -11.6436 10.8283 -1.5991 15.9517 70.8272 5.4353 13.3850 34.9328 31.1298 7.8467 -42.4625 -37.7438 22.7554 -2170.3877 -1462.8715 -763.1480 -86.4914 239.2935 37.9928 -25.8570 24.6251 40.0086 -518.4258 -469.0771 -430.5437 -93.9955 8.4114 -76.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0420843 RMSD=1.362e-09 Dipole=0.3521132,2.0063623,0.7313243 Quadrupole=10.0257518,-6.5959025,-3.4298493,-6.0461075,-4.2509893,-5.5157535 PG=C01 [X(B1F3H18O9)] 0 0.224364858 -1.931367461 -0.8891738899 0 1.0036505023 -2.0208842181 -2.0594902286 0 -1.0403601821 -1.3907475631 -1.216408746 0 0.0777810021 -3.1777493549 -0.2854555051 0 0.940593431 -1.0314644424 0.0667213179 0 0.5886664286 -1.0343577872 1.0236974175 0 1.035206644 -0.054039049 -0.2605251029 0 -0.7988468134 1.8510857239 2.4361775384 0 1.8733914838 -0.5408541054 -2.9238483751 0 2.1640899929 3.523708562 1.3525351315 0 1.2075880027 1.3300866747 -0.8127423762 0 1.6272766512 1.1461754001 -1.6838757926 0 0.0238123661 -0.9525054198 2.4656811418 0 0.0798502556 0.0007710216 2.7510307453 0 0.298717622 1.6778797329 -1.0034185927 0 0.4928413969 -1.48021925 3.1241917073 0 2.2177390316 0.3332117582 -3.1697989085 0 3.1782413542 0.2339137618 -3.156727494 0 -0.0013665748 1.671718072 2.9749889287 0 0.7498441284 2.0409008527 2.46086796 0 2.1559341198 2.5655820647 1.467250703 0 1.899200419 2.2035779236 0.5929762294 0 -1.3146771059 2.2179954578 -1.214679225 0 -1.7534637946 1.5628393535 -1.772057147 0 -1.7178753801 2.1038463424 -0.3240115988 0 -2.2691418151 1.8107269708 1.3294281481 0 -3.0887771079 2.2472836764 1.5931667026 0 -2.4645421007 0.8427856121 1.3133733224 0 -2.4938968571 -0.9178588189 1.2260608378 0 -1.7024149719 -1.0790268229 1.7754340099 0 -2.1844723623 -1.1113980676 0.3271383383 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2244,-1.9314,-.8892;1.0037,-2.0209,-2.0595;-1.0404,-1.3907,-1.2164;.0778,-3.1777,-.2855;.9406,-1.0315,.0667;.5887,-1.0344,1.0237;1.0352,-.054,-.2605;-.7988,1.8511,2.4362;1.8734,-.5409,-2.9238;2.1641,3.5237,1.3525;1.2076,1.3301,-.8127;1.6273,1.1462,-1.6839;.0238,-.9525,2.4657;.0799,.0008,2.751;.2987,1.6779,-1.0034;.4928,-1.4802,3.1242;2.2177,.3332,-3.1698;3.1782,.2339,-3.1567;-.0014,1.6717,2.975;.7498,2.0409,2.4609;2.1559,2.5656,1.4673;1.8992,2.2036,.593;-1.3147,2.218,-1.2147;-1.7535,1.5628,-1.7721;-1.7179,2.1038,-.324;-2.2691,1.8107,1.3294;-3.0888,2.2473,1.5932;-2.4645,.8428,1.3134;-2.4939,-.9179,1.2261;-1.7024,-1.079,1.7754;-2.1845,-1.1114,.3271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 9Agua-BF3 CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.8477088135 31 31 31 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) -0.0335845259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408879 0.000000 1.413818 2.299095 0.000000 1.392634 2.311443 2.304406 0.000000 1.495508 2.345997 2.387401 2.339875 0.000000 2.143926 3.263662 2.792636 2.563009 1.019639 0.000000 2.139398 2.665661 2.647354 3.267239 1.035086 1.676201 0.000000 5.139249 6.200982 4.889703 5.784889 4.116925 3.499440 3.776964 0.000000 2.965252 1.921992 3.482473 4.139873 3.170854 4.180572 2.834225 6.449195 0.000000 6.208514 6.612945 6.404674 7.207304 4.888749 4.833846 4.083702 3.570846 5.906998 0.000000 3.407294 3.581198 3.552345 4.677080 2.534101 3.057151 1.500154 3.853920 2.898359 3.227274 0.000000 3.474332 3.249656 3.710901 4.801337 2.877193 3.628276 1.953712 4.832992 2.108121 3.893665 0.984294 0.000000 3.500492 4.751704 3.857759 3.538838 2.569383 1.550831 3.043413 2.921945 5.712918 5.084916 4.166487 4.918778 0.000000 4.123728 5.299208 4.351066 4.395821 3.001984 2.077033 3.159933 2.072415 5.976153 4.325614 3.967285 4.834757 0.996645 0.000000 3.611820 3.910636 3.354842 4.913392 2.982910 3.398456 2.023326 3.614619 3.330229 3.526644 0.991647 1.584551 4.362242 4.117825 0.000000 4.047557 5.236774 4.604294 3.831394 3.122497 2.149430 3.712743 3.638601 6.274322 5.565171 4.889594 5.594855 0.965457 1.582132 5.200811 0.000000 3.781945 2.872031 4.171688 5.022520 3.737446 4.702078 3.164209 6.544517 0.971112 5.534768 2.751342 1.793746 6.182638 6.303754 3.191235 6.773339 0.000000 4.307624 3.319170 4.919447 5.431068 4.122969 5.078421 3.614347 7.050749 1.535295 5.673156 3.252589 2.325297 6.555112 6.675027 3.874717 7.042696 0.965710 0.000000 5.288188 6.323872 5.293961 5.844151 4.080748 3.387997 3.810679 0.979012 6.573163 3.278937 3.990638 4.963234 2.673308 1.687844 3.989714 3.193934 6.668916 7.055149 0.000000 5.222818 6.082446 5.338858 5.935341 3.899712 3.398331 3.446184 1.560475 6.076429 2.329638 3.381022 4.330049 3.080199 2.166845 3.512347 3.592261 6.064266 6.381198 0.982310 0.000000 5.431966 5.899265 5.750728 6.354255 4.046885 3.951283 3.332215 3.190620 5.386235 0.965004 2.761191 3.496254 4.233172 3.540688 3.215816 4.677589 5.146798 5.278538 2.779607 1.799904 0.000000 4.701023 5.067906 4.983379 5.748730 3.414875 3.519552 2.563549 3.286503 4.461012 1.545911 1.793700 2.525094 4.121282 3.580446 2.320858 4.685644 4.214049 4.424455 3.093382 2.199205 0.980467 0.000000 4.437546 4.904737 3.619154 5.649465 4.157791 4.383018 3.405070 3.705328 4.549318 4.516337 2.704026 3.166076 5.038718 4.752646 1.714467 5.980779 4.455656 5.281519 4.424536 4.219391 4.399853 3.687389 0.000000 4.111055 4.530714 3.088841 5.294962 4.167669 4.477416 3.560296 4.324768 4.348129 5.381014 3.121264 3.407461 5.238711 5.124395 2.194422 6.187030 4.385900 5.291982 5.061240 4.940926 5.175133 4.398396 0.965626 0.000000 4.513829 5.237556 3.669821 5.578631 4.129201 4.121260 3.498565 2.920128 5.162440 4.460546 3.065273 3.735827 4.489671 4.136500 2.170182 5.442692 5.169402 5.957591 3.743867 3.721445 4.292810 3.732834 0.984321 1.546218 0.000000 5.014284 6.072659 4.270905 5.744632 4.469327 4.044137 4.113882 1.840731 6.385991 4.752724 4.111880 4.970282 3.766187 3.288565 3.471847 4.656185 6.523664 7.230900 2.805352 3.232246 4.491113 4.251090 2.747609 3.153820 1.767393 0.000000 5.882181 6.950333 5.032395 6.556470 5.414430 4.961558 5.073411 2.472129 7.266378 5.411079 5.008832 5.847445 4.548422 4.053106 4.305995 5.391318 7.382996 8.117307 3.431153 3.940877 5.255870 5.087456 3.321489 3.684597 2.361254 0.965371 0.000000 4.447174 5.621848 3.662890 5.018402 4.081899 3.595784 3.940773 2.247643 6.219821 5.349123 4.271109 5.081194 3.277620 3.041345 3.701420 4.173911 6.502481 7.224509 3.084693 3.617251 4.933610 4.627416 3.099103 3.247151 2.197456 0.987598 1.562232 0.000000 3.590315 4.923855 2.881328 3.742367 3.626665 3.091394 3.925646 3.464770 6.036314 6.437419 4.786540 5.450875 2.806549 3.129471 4.416688 3.583260 6.564166 7.260066 3.997170 4.560796 5.814934 5.426183 4.145040 3.961163 3.483624 2.739777 3.241416 1.763052 0.000000 3.396925 4.787121 3.080034 3.438168 3.147611 2.411671 3.562345 3.136651 5.929526 6.026100 4.579367 5.291994 1.863413 2.300918 4.396258 2.607538 6.466634 7.061929 3.449507 4.027076 5.316485 5.014512 4.467827 4.423433 3.812951 2.978385 3.608263 2.118419 0.976847 0.000000 2.820330 4.085008 1.941537 3.124559 3.136916 2.860320 3.439432 3.891570 5.230745 6.437829 4.332003 4.865208 3.078171 3.498476 3.964427 3.889415 5.804734 6.534974 4.418461 4.806246 5.801652 5.266509 3.770757 3.426943 3.313534 3.090399 3.701532 2.206792 0.970187 1.526757 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9135,-.9873,-.2181;-3.0706,-.1858,-.1589;-1.4397,-1.2125,1.0949;-2.1722,-2.1985,-.8549;-.8888,-.2489,-1.0188;-.0764,-.7939,-1.3061;-.5719,.6375,-.5883;3.1272,.012,-.1513;-3.0868,1.7097,.159;2.4194,3.3449,-1.2197;-.2004,1.9463,.0436;-1.0827,2.3637,.1707;1.2103,-1.5722,-1.6855;1.9763,-.9423,-1.5865;.1484,1.739,.9485;1.234,-1.918,-2.5866;-2.849,2.6371,.3218;-3.1954,3.1191,-.44;3.1707,.1548,-1.1188;2.7818,1.0442,-1.2695;1.9307,2.5981,-1.5867;1.1477,2.4923,-1.0061;.8149,1.2695,2.4567;.1456,.7311,2.8977;1.5274,.6366,2.2104;2.7405,-.483,1.579;3.4501,-.7338,2.1834;2.2072,-1.2999,1.425;1.0938,-2.5753,.9331;1.1578,-2.4264,-.0302;.2192,-2.2193,1.156; 0.5078734 0.3864713 0.3154100 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= 394 RedAO= T EigKep= 1.33D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04208433233 -1013.04208433 1 1.009739878795e+03 -4.563899633493e+03 1.459290706440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.8323 158.30 0.0508 0.000 61 62 0.66798 61 63 0.15760 -1012.75425423 2 Singlet-A 7.8453 158.04 0.0311 0.000 58 62 0.33757 58 64 0.11841 59 62 0.47346 60 62 0.33064 3 Singlet-A 7.8816 157.31 0.0445 0.000 58 62 0.47315 59 62 -0.45110 59 63 -0.14031 60 62 0.14974 4 Singlet-A 7.9247 156.45 0.0559 0.000 58 62 -0.33126 59 62 -0.15882 60 62 0.54863 60 65 -0.15135 60 66 0.10071 5 Singlet-A 7.9887 155.20 0.0888 0.000 56 62 0.16610 56 63 -0.10163 57 62 0.62466 57 63 -0.20080 6 Singlet-A 8.0328 154.35 0.0421 0.000 56 62 0.63603 56 63 0.12803 56 64 0.11678 57 62 -0.18334 7 Singlet-A 8.2076 151.06 0.0861 0.000 54 63 0.10243 55 62 0.65901 57 63 0.11301 8 Singlet-A 8.3664 148.19 0.0562 0.000 54 62 0.66018 55 63 0.14319 9 Singlet-A 8.6539 143.27 0.0286 0.000 61 62 -0.19186 61 63 0.64626 61 65 -0.16078 10 Singlet-A 8.7076 142.39 0.0338 0.000 55 62 -0.11664 57 62 0.14476 57 63 0.26818 60 62 -0.16127 60 63 0.35696 60 64 0.24777 60 65 -0.26191 60 66 0.22379 11 Singlet-A 8.7194 142.19 0.0130 0.000 55 62 -0.11969 56 63 0.15957 57 62 0.15781 57 63 0.42799 60 62 0.16171 60 64 -0.23543 60 65 0.25818 60 66 -0.17158 12 Singlet-A 8.7342 141.95 0.0194 0.000 57 63 -0.11244 58 63 -0.12315 59 62 -0.15613 59 63 0.63437 13 Singlet-A 8.7618 141.51 0.0015 0.000 57 63 -0.20086 58 63 0.56957 59 64 0.12798 60 63 0.25972 14 Singlet-A 8.7741 141.31 0.0019 0.000 61 64 0.65669 61 66 0.15896 15 Singlet-A 8.8039 140.83 0.0002 0.000 57 63 -0.13506 58 63 -0.26055 59 63 -0.13041 59 64 -0.12286 60 63 0.50504 60 64 -0.25785 16 Singlet-A 8.8238 140.51 0.0098 0.000 56 63 -0.12358 58 62 -0.13613 58 63 -0.19466 58 64 0.33692 58 65 0.17148 59 62 -0.11997 59 64 0.35588 59 65 0.20406 60 63 0.11362 60 64 0.10018 60 65 0.16167 17 Singlet-A 8.8493 140.11 0.0138 0.000 56 63 -0.15843 58 64 -0.12604 61 63 0.17127 61 65 0.60145 18 Singlet-A 8.8678 139.81 0.0259 0.000 56 62 -0.17624 56 63 0.49583 56 64 0.16767 56 67 0.17676 57 63 -0.20310 59 64 0.13199 61 65 0.20317 19 Singlet-A 8.8755 139.69 0.0085 0.000 58 64 -0.41461 58 65 -0.19271 59 64 0.43953 59 65 0.15370 61 65 -0.12777 20 Singlet-A 8.9373 138.73 0.0040 0.000 58 65 -0.13327 59 64 -0.27087 59 65 0.60969 PT7106.700S Fri Sep 30 01:01:49 2022 -24.65606 -24.65366 -24.65105 -19.16700 -19.13919 -19.13441 -19.13224 -19.13208 -19.12657 -19.12477 -19.12444 -19.11571 -6.87340 -1.21121 -1.16806 -1.16569 -1.06753 -1.03086 -1.03043 -1.02298 -1.01826 -1.01329 -1.01017 -1.00286 -0.99596 -0.59756 -0.58599 -0.55345 -0.54858 -0.54344 -0.54093 -0.53724 -0.53360 -0.53248 -0.52556 -0.52524 -0.51162 -0.50252 -0.45226 -0.43739 -0.43041 -0.42638 -0.42304 -0.41423 -0.40984 -0.40474 -0.40018 -0.39911 -0.39694 -0.38413 -0.38026 -0.37639 -0.36685 -0.34321 -0.33768 -0.32999 -0.32916 -0.32561 -0.32457 -0.32279 -0.32005 -0.00522 0.01940 0.02429 0.02842 0.05275 0.05876 0.06978 0.07659 0.08995 0.10784 0.11031 0.11398 0.11968 0.12225 0.12966 0.13951 0.14023 0.15318 0.16170 0.16252 0.16870 0.17107 0.17682 0.17970 0.18221 0.18591 0.19010 0.19726 0.20712 0.20957 0.21345 0.22046 0.22851 0.23339 0.23823 0.23916 0.24360 0.25212 0.25812 0.26309 0.26564 0.26955 0.26984 0.27603 0.28078 0.28338 0.28918 0.28962 0.29427 0.29728 0.30360 0.30540 0.31392 0.31811 0.31934 0.32762 0.33509 0.35023 0.35629 0.37720 0.37959 0.38948 0.39718 0.41011 0.41787 0.43426 0.44548 0.45650 0.46528 0.47437 0.49349 0.49872 0.50921 0.52141 0.52614 0.53184 0.54001 0.55142 0.55667 0.57082 0.57779 0.57971 0.58657 0.59475 0.60994 0.61400 0.62095 0.63588 0.65069 0.65916 0.66548 0.68339 0.69055 0.70247 0.72153 0.78307 0.92969 0.93966 0.96062 0.97222 0.97590 0.98656 0.99246 0.99916 1.00598 1.01031 1.01923 1.02168 1.03275 1.05042 1.06010 1.06749 1.07105 1.07561 1.08233 1.08499 1.09990 1.10537 1.11537 1.12815 1.13889 1.14511 1.14846 1.16184 1.17728 1.22692 1.25092 1.26071 1.26662 1.28392 1.29507 1.30166 1.30664 1.31146 1.32507 1.33169 1.34260 1.34402 1.34795 1.36936 1.37074 1.37993 1.38073 1.39005 1.39269 1.41233 1.41340 1.42365 1.42930 1.44393 1.44522 1.45563 1.47403 1.47720 1.48995 1.49639 1.51125 1.52486 1.54085 1.55086 1.58253 1.58640 1.59352 1.59863 1.61508 1.62749 1.64795 1.66135 1.66863 1.68992 1.71090 1.72216 1.73011 1.74019 1.75426 1.78264 1.78940 1.80496 1.81124 1.86179 1.90504 1.96233 1.99551 2.01832 2.02762 2.03049 2.04902 2.05116 2.07082 2.11769 2.18676 2.21433 2.23403 2.26572 2.27940 2.29833 2.30669 2.31536 2.36236 2.38792 2.39626 2.40296 2.41203 2.43554 2.46198 2.47699 2.57836 2.58861 2.60263 2.60885 2.64582 2.68762 2.69331 2.70846 2.72455 2.72889 2.75202 2.78594 2.81339 2.82498 2.84747 2.86009 2.92198 2.93394 3.07681 3.08028 3.08277 3.09157 3.09409 3.11114 3.12100 3.12805 3.14172 3.15128 3.16019 3.16503 3.17241 3.18714 3.19689 3.20301 3.22292 3.27131 3.29098 3.30881 3.31005 3.31983 3.32709 3.33461 3.34568 3.37590 3.46479 3.64364 3.68219 3.69427 3.70072 3.71037 3.72900 3.74254 3.75627 3.77078 3.79124 3.80235 3.80698 3.82082 3.83418 3.84368 3.87746 3.89073 3.91011 3.91323 3.92087 3.92390 3.93573 3.93863 3.95171 3.95506 3.96805 3.97619 4.08263 4.23711 4.25332 4.38973 4.63929 4.65121 5.00159 5.00639 5.01595 5.02447 5.03570 5.04939 5.05932 5.08077 5.13125 5.37128 5.38951 5.39326 5.41558 5.43532 5.44967 5.48086 5.48468 5.55764 5.62804 5.64837 5.65665 5.66978 5.67442 5.68842 5.70645 5.74526 5.79086 6.30583 6.31256 6.34968 6.39664 6.43127 6.44559 6.48211 6.59873 6.64670 14.54727 49.87587 49.87796 49.90266 49.91462 49.92505 49.92889 49.93122 49.96630 49.97939 66.82311 66.84095 66.84808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.965326 -0.429187 -0.415139 -0.407949 -0.907937 0.594053 0.606117 0.364029 0.334301 0.323862 -0.923770 0.451003 -0.817884 0.440776 0.471798 0.359917 -0.657248 0.319555 -0.761091 0.413315 -0.743004 0.405345 -0.698564 0.301516 0.406135 -0.752912 0.345521 0.415750 -0.644045 0.352927 0.287483 -0.00000 4.1593 3.5988 -0.1093 5.5012 -90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991 -5.3876 -1.5051 6.8927 -11.6436 10.8283 -1.5991 15.9517 70.8272 5.4353 13.3850 34.9328 31.1298 7.8467 -42.4625 -37.7438 22.7554 -2170.3877 -1462.8715 -763.1480 -86.4914 239.2935 37.9928 -25.8570 24.6251 40.0086 -518.4258 -469.0771 -430.5437 -93.9955 8.4114 -76.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0420843 RMSD=1.362e-09 PG=C01 [X(B1F3H18O9)] 0 0.224364858 -1.931367461 -0.8891738899 0 1.0036505023 -2.0208842181 -2.0594902286 0 -1.0403601821 -1.3907475631 -1.216408746 0 0.0777810021 -3.1777493549 -0.2854555051 0 0.940593431 -1.0314644424 0.0667213179 0 0.5886664286 -1.0343577872 1.0236974175 0 1.035206644 -0.054039049 -0.2605251029 0 -0.7988468134 1.8510857239 2.4361775384 0 1.8733914838 -0.5408541054 -2.9238483751 0 2.1640899929 3.523708562 1.3525351315 0 1.2075880027 1.3300866747 -0.8127423762 0 1.6272766512 1.1461754001 -1.6838757926 0 0.0238123661 -0.9525054198 2.4656811418 0 0.0798502556 0.0007710216 2.7510307453 0 0.298717622 1.6778797329 -1.0034185927 0 0.4928413969 -1.48021925 3.1241917073 0 2.2177390316 0.3332117582 -3.1697989085 0 3.1782413542 0.2339137618 -3.156727494 0 -0.0013665748 1.671718072 2.9749889287 0 0.7498441284 2.0409008527 2.46086796 0 2.1559341198 2.5655820647 1.467250703 0 1.899200419 2.2035779236 0.5929762294 0 -1.3146771059 2.2179954578 -1.214679225 0 -1.7534637946 1.5628393535 -1.772057147 0 -1.7178753801 2.1038463424 -0.3240115988 0 -2.2691418151 1.8107269708 1.3294281481 0 -3.0887771079 2.2472836764 1.5931667026 0 -2.4645421007 0.8427856121 1.3133733224 0 -2.4938968571 -0.9178588189 1.2260608378 0 -1.7024149719 -1.0790268229 1.7754340099 0 -2.1844723623 -1.1113980676 0.3271383383 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2244,-1.9314,-.8892;1.0037,-2.0209,-2.0595;-1.0404,-1.3907,-1.2164;.0778,-3.1777,-.2855;.9406,-1.0315,.0667;.5887,-1.0344,1.0237;1.0352,-.054,-.2605;-.7988,1.8511,2.4362;1.8734,-.5409,-2.9238;2.1641,3.5237,1.3525;1.2076,1.3301,-.8127;1.6273,1.1462,-1.6839;.0238,-.9525,2.4657;.0799,.0008,2.751;.2987,1.6779,-1.0034;.4928,-1.4802,3.1242;2.2177,.3332,-3.1698;3.1782,.2339,-3.1567;-.0014,1.6717,2.975;.7498,2.0409,2.4609;2.1559,2.5656,1.4673;1.8992,2.2036,.593;-1.3147,2.218,-1.2147;-1.7535,1.5628,-1.7721;-1.7179,2.1038,-.324;-2.2691,1.8107,1.3294;-3.0888,2.2473,1.5932;-2.4645,.8428,1.3134;-2.4939,-.9179,1.2261;-1.7024,-1.079,1.7754;-2.1845,-1.1114,.3271; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1081.8477088135 31 31 31 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) -0.0335845259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.408879 0.000000 1.413818 2.299095 0.000000 1.392634 2.311443 2.304406 0.000000 1.495508 2.345997 2.387401 2.339875 0.000000 2.143926 3.263662 2.792636 2.563009 1.019639 0.000000 2.139398 2.665661 2.647354 3.267239 1.035086 1.676201 0.000000 5.139249 6.200982 4.889703 5.784889 4.116925 3.499440 3.776964 0.000000 2.965252 1.921992 3.482473 4.139873 3.170854 4.180572 2.834225 6.449195 0.000000 6.208514 6.612945 6.404674 7.207304 4.888749 4.833846 4.083702 3.570846 5.906998 0.000000 3.407294 3.581198 3.552345 4.677080 2.534101 3.057151 1.500154 3.853920 2.898359 3.227274 0.000000 3.474332 3.249656 3.710901 4.801337 2.877193 3.628276 1.953712 4.832992 2.108121 3.893665 0.984294 0.000000 3.500492 4.751704 3.857759 3.538838 2.569383 1.550831 3.043413 2.921945 5.712918 5.084916 4.166487 4.918778 0.000000 4.123728 5.299208 4.351066 4.395821 3.001984 2.077033 3.159933 2.072415 5.976153 4.325614 3.967285 4.834757 0.996645 0.000000 3.611820 3.910636 3.354842 4.913392 2.982910 3.398456 2.023326 3.614619 3.330229 3.526644 0.991647 1.584551 4.362242 4.117825 0.000000 4.047557 5.236774 4.604294 3.831394 3.122497 2.149430 3.712743 3.638601 6.274322 5.565171 4.889594 5.594855 0.965457 1.582132 5.200811 0.000000 3.781945 2.872031 4.171688 5.022520 3.737446 4.702078 3.164209 6.544517 0.971112 5.534768 2.751342 1.793746 6.182638 6.303754 3.191235 6.773339 0.000000 4.307624 3.319170 4.919447 5.431068 4.122969 5.078421 3.614347 7.050749 1.535295 5.673156 3.252589 2.325297 6.555112 6.675027 3.874717 7.042696 0.965710 0.000000 5.288188 6.323872 5.293961 5.844151 4.080748 3.387997 3.810679 0.979012 6.573163 3.278937 3.990638 4.963234 2.673308 1.687844 3.989714 3.193934 6.668916 7.055149 0.000000 5.222818 6.082446 5.338858 5.935341 3.899712 3.398331 3.446184 1.560475 6.076429 2.329638 3.381022 4.330049 3.080199 2.166845 3.512347 3.592261 6.064266 6.381198 0.982310 0.000000 5.431966 5.899265 5.750728 6.354255 4.046885 3.951283 3.332215 3.190620 5.386235 0.965004 2.761191 3.496254 4.233172 3.540688 3.215816 4.677589 5.146798 5.278538 2.779607 1.799904 0.000000 4.701023 5.067906 4.983379 5.748730 3.414875 3.519552 2.563549 3.286503 4.461012 1.545911 1.793700 2.525094 4.121282 3.580446 2.320858 4.685644 4.214049 4.424455 3.093382 2.199205 0.980467 0.000000 4.437546 4.904737 3.619154 5.649465 4.157791 4.383018 3.405070 3.705328 4.549318 4.516337 2.704026 3.166076 5.038718 4.752646 1.714467 5.980779 4.455656 5.281519 4.424536 4.219391 4.399853 3.687389 0.000000 4.111055 4.530714 3.088841 5.294962 4.167669 4.477416 3.560296 4.324768 4.348129 5.381014 3.121264 3.407461 5.238711 5.124395 2.194422 6.187030 4.385900 5.291982 5.061240 4.940926 5.175133 4.398396 0.965626 0.000000 4.513829 5.237556 3.669821 5.578631 4.129201 4.121260 3.498565 2.920128 5.162440 4.460546 3.065273 3.735827 4.489671 4.136500 2.170182 5.442692 5.169402 5.957591 3.743867 3.721445 4.292810 3.732834 0.984321 1.546218 0.000000 5.014284 6.072659 4.270905 5.744632 4.469327 4.044137 4.113882 1.840731 6.385991 4.752724 4.111880 4.970282 3.766187 3.288565 3.471847 4.656185 6.523664 7.230900 2.805352 3.232246 4.491113 4.251090 2.747609 3.153820 1.767393 0.000000 5.882181 6.950333 5.032395 6.556470 5.414430 4.961558 5.073411 2.472129 7.266378 5.411079 5.008832 5.847445 4.548422 4.053106 4.305995 5.391318 7.382996 8.117307 3.431153 3.940877 5.255870 5.087456 3.321489 3.684597 2.361254 0.965371 0.000000 4.447174 5.621848 3.662890 5.018402 4.081899 3.595784 3.940773 2.247643 6.219821 5.349123 4.271109 5.081194 3.277620 3.041345 3.701420 4.173911 6.502481 7.224509 3.084693 3.617251 4.933610 4.627416 3.099103 3.247151 2.197456 0.987598 1.562232 0.000000 3.590315 4.923855 2.881328 3.742367 3.626665 3.091394 3.925646 3.464770 6.036314 6.437419 4.786540 5.450875 2.806549 3.129471 4.416688 3.583260 6.564166 7.260066 3.997170 4.560796 5.814934 5.426183 4.145040 3.961163 3.483624 2.739777 3.241416 1.763052 0.000000 3.396925 4.787121 3.080034 3.438168 3.147611 2.411671 3.562345 3.136651 5.929526 6.026100 4.579367 5.291994 1.863413 2.300918 4.396258 2.607538 6.466634 7.061929 3.449507 4.027076 5.316485 5.014512 4.467827 4.423433 3.812951 2.978385 3.608263 2.118419 0.976847 0.000000 2.820330 4.085008 1.941537 3.124559 3.136916 2.860320 3.439432 3.891570 5.230745 6.437829 4.332003 4.865208 3.078171 3.498476 3.964427 3.889415 5.804734 6.534974 4.418461 4.806246 5.801652 5.266509 3.770757 3.426943 3.313534 3.090399 3.701532 2.206792 0.970187 1.526757 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9135,-.9873,-.2181;-3.0706,-.1858,-.1589;-1.4397,-1.2125,1.0949;-2.1722,-2.1985,-.8549;-.8888,-.2489,-1.0188;-.0764,-.7939,-1.3061;-.5719,.6375,-.5883;3.1272,.012,-.1513;-3.0868,1.7097,.159;2.4194,3.3449,-1.2197;-.2004,1.9463,.0436;-1.0827,2.3637,.1707;1.2103,-1.5722,-1.6855;1.9763,-.9423,-1.5865;.1484,1.739,.9485;1.234,-1.918,-2.5866;-2.849,2.6371,.3218;-3.1954,3.1191,-.44;3.1707,.1548,-1.1188;2.7818,1.0442,-1.2695;1.9307,2.5981,-1.5867;1.1477,2.4923,-1.0061;.8149,1.2695,2.4567;.1456,.7311,2.8977;1.5274,.6366,2.2104;2.7405,-.483,1.579;3.4501,-.7338,2.1834;2.2072,-1.2999,1.425;1.0938,-2.5753,.9331;1.1578,-2.4264,-.0302;.2192,-2.2193,1.156; 0.5078734 0.3864713 0.3154100 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= 669 RedAO= T EigKep= 4.84D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04906129787 -1013.08835374950 -0.039292451630 -1013.08853205184 -0.000178302336 -1013.08869258883 -0.000160536989 -1013.08870290736 -0.000010318529 -1013.08870380268 -0.000000895325 -1013.08870382807 -0.000000025390 -1013.08870383726 -0.000000009187 -1013.08870383734 -0.000000000080 -1013.08870384 9 1.009612635805e+03 -4.564220640077e+03 1.459692336509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3078S Fri Sep 30 01:08:19 2022 -24.65407 -24.65155 -24.64896 -19.16482 -19.13870 -19.13414 -19.13178 -19.13169 -19.12636 -19.12468 -19.12428 -19.11559 -6.86280 -1.20720 -1.16480 -1.16239 -1.06522 -1.02986 -1.02933 -1.02188 -1.01715 -1.01224 -1.00905 -1.00176 -0.99492 -0.59407 -0.58369 -0.55185 -0.54727 -0.54182 -0.53964 -0.53538 -0.53247 -0.53137 -0.52447 -0.52346 -0.50870 -0.49970 -0.45167 -0.43692 -0.42904 -0.42556 -0.42246 -0.41386 -0.40931 -0.40449 -0.40002 -0.39865 -0.39648 -0.38380 -0.37988 -0.37597 -0.36641 -0.34312 -0.33763 -0.33012 -0.32924 -0.32580 -0.32479 -0.32308 -0.32028 -0.00583 0.01867 0.02372 0.02742 0.05142 0.05709 0.06798 0.07451 0.08814 0.10627 0.10830 0.11208 0.11735 0.12005 0.12793 0.13621 0.13797 0.15160 0.15937 0.16048 0.16618 0.16875 0.17309 0.17706 0.17723 0.18185 0.18784 0.19384 0.20182 0.20558 0.20786 0.21665 0.22283 0.22942 0.23377 0.23435 0.23923 0.24466 0.24965 0.25732 0.25870 0.26211 0.26577 0.26986 0.27439 0.27823 0.28139 0.28471 0.28647 0.29062 0.29264 0.29767 0.29996 0.30907 0.31162 0.31752 0.32805 0.33442 0.34569 0.36903 0.37411 0.37614 0.37694 0.38793 0.39794 0.41427 0.41779 0.42892 0.44047 0.44824 0.45784 0.46765 0.47369 0.47954 0.48523 0.49615 0.50002 0.50940 0.51707 0.52948 0.53792 0.54051 0.54656 0.54843 0.55611 0.55923 0.56444 0.57216 0.58759 0.59203 0.59529 0.60221 0.61574 0.61836 0.62464 0.63512 0.64829 0.65709 0.66474 0.67062 0.67783 0.68002 0.69167 0.69432 0.70820 0.72024 0.72265 0.72952 0.75285 0.76178 0.76929 0.77894 0.79085 0.80078 0.80725 0.81726 0.81817 0.83067 0.84040 0.85170 0.85784 0.85994 0.86837 0.87941 0.88620 0.89787 0.90685 0.91253 0.91447 0.92099 0.92804 0.93115 0.94161 0.94707 0.95860 0.96365 0.96550 0.97183 0.97760 0.98511 0.99905 1.00261 1.00775 1.01207 1.02441 1.03094 1.03715 1.03892 1.04886 1.05859 1.06967 1.07062 1.07583 1.08449 1.08681 1.09358 1.09651 1.10584 1.10824 1.12118 1.12582 1.13704 1.14731 1.15478 1.16026 1.16798 1.18197 1.18635 1.18822 1.19576 1.20294 1.21705 1.22451 1.22865 1.23579 1.24310 1.25771 1.26939 1.27208 1.27566 1.28545 1.29529 1.30397 1.30943 1.32057 1.32649 1.33172 1.33592 1.34669 1.35425 1.36299 1.37283 1.37768 1.38078 1.39300 1.40247 1.40760 1.41106 1.41714 1.42657 1.44026 1.45335 1.45775 1.46995 1.47357 1.49576 1.50577 1.51295 1.52652 1.53738 1.54487 1.55103 1.55226 1.55995 1.56336 1.57492 1.58417 1.59394 1.60265 1.60917 1.62123 1.63723 1.64324 1.65402 1.65845 1.67327 1.67638 1.69674 1.70782 1.72059 1.72534 1.76391 1.76877 1.77970 1.79682 1.82345 1.83198 1.84038 1.84891 1.86404 1.87421 1.89111 1.93004 1.95558 1.96756 2.00114 2.03142 2.04397 2.05605 2.09464 2.11257 2.15083 2.16134 2.17738 2.18986 2.20164 2.21294 2.22488 2.24461 2.26607 2.27906 2.30355 2.31768 2.32742 2.34089 2.36768 2.38987 2.43902 2.54095 2.56758 2.62088 2.65408 2.69134 2.72365 2.73191 2.74823 2.75868 2.76122 2.78036 2.78917 2.80213 2.80771 2.83450 2.84835 2.85785 2.88480 2.89457 2.94729 2.97095 2.98216 2.99076 3.04777 3.10042 3.11813 3.12853 3.13677 3.15431 3.18128 3.19433 3.22420 3.24227 3.24925 3.27194 3.27613 3.29383 3.29845 3.30780 3.31990 3.33935 3.34548 3.36029 3.36109 3.37267 3.37949 3.39226 3.39888 3.40949 3.41291 3.42449 3.43453 3.45681 3.46124 3.47006 3.48236 3.49841 3.50250 3.52178 3.52522 3.53230 3.54300 3.55769 3.56028 3.57324 3.58256 3.60692 3.61228 3.62156 3.64200 3.69061 3.70649 3.72607 3.80759 3.82287 3.83115 3.85143 3.87083 3.92156 3.94846 3.95774 4.02379 4.03454 4.04489 4.04837 4.06865 4.09018 4.10559 4.13725 4.14636 4.17598 4.18356 4.20309 4.20755 4.22245 4.23242 4.25335 4.26447 4.27434 4.29090 4.29890 4.32208 4.35704 4.36163 4.37503 4.38340 4.40459 4.46180 4.48547 4.62256 4.63224 4.64864 4.65070 4.65749 4.65793 4.66379 4.67728 4.68980 4.70462 4.70834 4.72264 4.73753 4.74603 4.76034 4.76570 4.77926 4.80168 4.81468 4.83977 4.85323 4.86100 4.87731 4.88196 4.89142 4.90721 4.91596 4.92032 4.93191 4.96521 4.97414 5.00977 5.02319 5.03336 5.04579 5.05302 5.05953 5.06916 5.08458 5.11694 5.12280 5.14491 5.15234 5.17119 5.17670 5.18694 5.22660 5.23376 5.25408 5.26112 5.26722 5.27362 5.28337 5.29464 5.30497 5.31151 5.31379 5.31993 5.33007 5.33514 5.35454 5.35918 5.37129 5.37873 5.39577 5.40531 5.41103 5.41552 5.42875 5.43527 5.44800 5.46177 5.46527 5.47151 5.47883 5.48765 5.50622 5.51090 5.51955 5.57207 5.57952 5.58721 5.59267 5.59402 5.60338 5.60828 5.61748 5.62308 5.64315 5.66661 5.67274 5.69314 5.70470 5.71854 5.74165 5.74557 5.74981 5.75692 5.78229 5.78889 5.79873 5.81970 5.87616 5.88738 5.90378 5.92748 5.94072 5.96856 5.97799 6.09748 6.40713 6.42953 6.47846 6.51061 6.56595 6.57324 6.63917 6.64497 6.65128 6.65456 6.67721 6.71505 6.72944 6.74540 6.75646 6.78514 6.86560 6.90585 6.91485 6.93583 6.93918 6.94746 6.95537 6.96686 6.98151 6.99682 7.00601 7.00864 7.01586 7.03523 7.04466 7.05422 7.06713 7.09856 7.10472 7.14165 7.15244 7.16583 7.17479 7.22550 7.35308 7.36276 7.40313 7.43462 7.45570 7.65205 8.03706 8.04702 14.35783 14.37621 14.37798 14.38277 14.38667 14.38799 14.39554 14.40054 14.40728 14.41396 14.41911 14.42818 14.43533 14.43969 14.44137 14.44396 14.45033 14.46335 14.46698 14.47594 14.48562 14.49148 14.49665 14.50892 14.51751 14.55374 14.59801 14.67117 14.67198 14.67582 14.68070 14.69258 14.69786 14.70901 14.71111 14.78366 14.94927 15.03830 15.03967 15.05256 15.06697 15.07096 15.07292 15.07948 15.09508 16.01154 19.33724 19.34357 19.35028 19.36767 19.38143 19.38324 19.39180 19.40791 19.44650 19.45948 19.49686 19.55541 19.58840 19.61300 19.62872 49.99945 50.01700 50.02099 50.04449 50.05366 50.07027 50.08673 50.11057 50.11492 66.98656 67.06853 67.07468 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.292641 -0.507354 -0.444952 -0.470236 -1.183421 0.672104 0.706510 0.417815 0.403772 0.299573 -0.969997 0.461419 -0.830089 0.507676 0.522423 0.320231 -0.710952 0.289762 -0.873791 0.460205 -0.798818 0.472694 -0.772464 0.286605 0.477404 -0.775821 0.308790 0.474460 -0.703879 0.363689 0.303999 -0.00000 4.2674 3.6199 -0.1241 5.5973 -89.9865 -85.9204 -77.6824 -11.7029 10.2169 -1.3850 -5.4567 -1.3906 6.8473 -11.7029 10.2169 -1.3850 18.4997 69.7370 4.5122 13.3455 34.1946 30.3557 8.5828 -40.7786 -35.9465 21.6971 -2156.4270 -1451.1489 -759.1052 -84.5203 230.8482 32.0187 -24.5438 21.4413 39.8106 -515.4445 -463.2004 -423.5227 -91.6709 6.9570 -74.3082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF27water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0887038 RMSD=7.913e-09 Dipole=0.3482073,2.0361484,0.7631121 Quadrupole=9.6961078,-6.7114606,-2.9846472,-5.8052132,-4.1349108,-5.6039435 PG=C01 [X(B1F3H18O9)] 0 0.224364858 -1.931367461 -0.8891738899 0 1.0036505023 -2.0208842181 -2.0594902286 0 -1.0403601821 -1.3907475631 -1.216408746 0 0.0777810021 -3.1777493549 -0.2854555051 0 0.940593431 -1.0314644424 0.0667213179 0 0.5886664286 -1.0343577872 1.0236974175 0 1.035206644 -0.054039049 -0.2605251029 0 -0.7988468134 1.8510857239 2.4361775384 0 1.8733914838 -0.5408541054 -2.9238483751 0 2.1640899929 3.523708562 1.3525351315 0 1.2075880027 1.3300866747 -0.8127423762 0 1.6272766512 1.1461754001 -1.6838757926 0 0.0238123661 -0.9525054198 2.4656811418 0 0.0798502556 0.0007710216 2.7510307453 0 0.298717622 1.6778797329 -1.0034185927 0 0.4928413969 -1.48021925 3.1241917073 0 2.2177390316 0.3332117582 -3.1697989085 0 3.1782413542 0.2339137618 -3.156727494 0 -0.0013665748 1.671718072 2.9749889287 0 0.7498441284 2.0409008527 2.46086796 0 2.1559341198 2.5655820647 1.467250703 0 1.899200419 2.2035779236 0.5929762294 0 -1.3146771059 2.2179954578 -1.214679225 0 -1.7534637946 1.5628393535 -1.772057147 0 -1.7178753801 2.1038463424 -0.3240115988 0 -2.2691418151 1.8107269708 1.3294281481 0 -3.0887771079 2.2472836764 1.5931667026 0 -2.4645421007 0.8427856121 1.3133733224 0 -2.4938968571 -0.9178588189 1.2260608378 0 -1.7024149719 -1.0790268229 1.7754340099 0 -2.1844723623 -1.1113980676 0.3271383383