Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 5H2O-BF3/ CONF54 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.9361,-.0956,-.7451;.5672,2.2496,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7362,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070929/Gau-20697.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070929/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF54/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF54 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 9 16 11 12 14 15 17 18 19 0.9944 1.6567 1.0016 0.9603 1.4477 1.5961 0.96 0.9685 1.6885 1.0405 1.5372 0.9588 0.9874 0.9609 0.9628 1.3808 1.3931 1.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6795 110.2203 110.9917 103.9458 110.0964 107.0034 111.4234 113.2777 117.0808 115.9899 108.3339 106.4273 109.8385 99.2063 104.8841 108.3907 106.9744 106.424 110.3516 112.5864 111.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 13 10 8 10 13 10 8 10 19 17 4 1 19 17 4 1 -1 -1 -1 -1 -2 -2 -2 -2 169.2202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2769 179.4067 172.833 180.1111 177.7433 180.3059 181.0251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 3 11 3 11 14 15 14 15 17 18 19 17 18 19 168.0256 -59.416 -75.4206 57.1378 159.4902 -81.4518 -82.7873 36.2707 67.7335 -168.3766 -43.2444 80.6456 65.0621 172.9799 -68.2483 39.6695 98.9176 -142.0911 -22.4127 -32.8837 86.1076 -154.214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 553.0775184553 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.71D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 38 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00083 0.00157 0.00382 0.00566 0.00883 0.01166 0.01446 0.01857 0.02140 0.02206 0.02428 0.03008 0.03145 0.03832 0.04853 0.05364 0.05778 0.05999 0.06680 0.07530 0.08335 0.08595 0.10090 0.10588 0.11310 0.12017 0.12453 0.14117 0.14973 0.18001 0.19951 0.22797 0.24383 0.25654 0.30629 0.39768 0.40632 0.42891 0.46320 0.47449 0.49176 0.50154 0.52057 0.55096 0.55382 0.55499 0.55792 0.56995 0.58222 4.08614 -5.82662616e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.87313 3.19984 1.87774 1.82093 2.83165 3.15248 1.81784 1.84051 3.25454 1.94582 2.92271 1.81633 1.86371 1.81799 1.83104 2.61694 2.64331 2.63342 1.84451 1.90929 1.91916 1.84305 2.07088 1.95207 1.95991 1.96472 1.98582 2.15534 1.92226 1.86768 2.21246 1.66272 1.86770 1.87424 1.86724 1.85329 1.94004 1.97431 1.94775 2.80165 2.98208 3.07869 3.01622 3.08809 3.14572 3.16341 3.18749 2.67463 -1.34718 -1.60589 0.65549 2.62377 -1.44492 -1.64185 0.57265 1.75682 -2.16114 -0.36218 2.00304 0.39379 2.33068 -1.82821 0.10868 1.87697 -2.32210 -0.23988 -0.37807 1.70605 -2.49492 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00009 0.00007 -0.00000 0.00000 0.00011 0.00002 -0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00003 0.00006 -0.00003 0.00003 0.00002 0.00004 0.00000 0.00026 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00008 -0.00001 0.00007 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00001 0.00009 0.00002 0.00000 -0.00053 -0.00046 -0.00047 -0.00040 0.00026 0.00014 0.00032 0.00019 0.00025 0.00018 0.00002 -0.00004 0.00000 0.00005 -0.00006 -0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00006 -0.00009 -0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00003 0.00000 0.00000 0.00008 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00000 0.00007 0.00001 -0.00003 0.00003 -0.00007 0.00001 0.00001 0.00001 -0.00010 0.00002 -0.00001 0.00007 -0.00002 -0.00003 -0.00000 0.00003 0.00000 -0.00000 -0.00003 0.00000 -0.00008 0.00000 0.00002 0.00001 0.00001 -0.00007 0.00001 0.00014 0.00004 0.00007 0.00009 0.00012 -0.00005 -0.00012 -0.00002 -0.00009 0.00012 0.00003 0.00022 0.00013 0.00011 0.00005 0.00008 0.00003 -0.00015 -0.00014 -0.00011 -0.00019 -0.00018 -0.00015 -0.00001 0.00004 -0.00000 0.00000 -0.00016 0.00004 -0.00000 0.00000 0.00019 0.00004 -0.00005 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00009 0.00004 -0.00002 0.00030 -0.00004 0.00004 0.00003 0.00003 -0.00008 -0.00006 -0.00002 0.00013 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00012 -0.00004 -0.00001 -0.00005 0.00002 0.00002 0.00004 0.00014 -0.00049 -0.00038 -0.00039 -0.00028 0.00021 0.00002 0.00030 0.00011 0.00037 0.00021 0.00024 0.00008 0.00011 0.00010 0.00003 0.00001 -0.00012 -0.00012 -0.00012 -0.00023 -0.00024 -0.00024 1.87312 3.19989 1.87774 1.82094 2.83149 3.15253 1.81784 1.84051 3.25474 1.94586 2.92266 1.81633 1.86369 1.81798 1.83104 2.61694 2.64332 2.63343 1.84455 1.90938 1.91920 1.84302 2.07118 1.95203 1.95994 1.96475 1.98586 2.15526 1.92220 1.86766 2.21260 1.66270 1.86769 1.87425 1.86726 1.85331 1.94003 1.97430 1.94773 2.80153 2.98203 3.07868 3.01617 3.08811 3.14574 3.16345 3.18763 2.67414 -1.34756 -1.60627 0.65521 2.62398 -1.44490 -1.64155 0.57276 1.75719 -2.16093 -0.36194 2.00313 0.39390 2.33077 -1.82818 0.10870 1.87685 -2.32222 -0.24000 -0.37831 1.70581 -2.49516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001088 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.766784e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 9 16 11 12 14 15 17 18 19 0.9912 1.6933 0.9937 0.9636 1.4984 1.6682 0.962 0.974 1.7222 1.0297 1.5466 0.9612 0.9862 0.962 0.9689 1.3848 1.3988 1.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6828 109.3945 109.9597 105.5988 118.6526 111.8456 112.2943 112.5701 113.7793 123.4918 110.1374 107.0103 126.7649 95.2668 107.0111 107.3861 106.9851 106.1856 111.1561 113.1196 111.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 12 1 3 9 13 10 8 10 13 10 8 19 17 4 1 19 17 4 -1 -1 -1 -1 -2 -2 -2 160.5228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8604 176.3957 172.8168 176.9348 180.2366 181.2501 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 1 16 1 16 11 12 11 12 3 11 3 11 14 15 14 15 17 18 19 17 18 153.245 -77.1878 -92.0105 37.5568 150.331 -82.7877 -94.0709 32.8105 100.6585 -123.8241 -20.7514 114.766 22.5624 133.538 -104.7486 6.2271 107.5422 -133.0463 -13.744 -21.662 97.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0172736463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.9361,-.0956,-.7451;.5672,2.2495,.5343;-.3964,2.511,.4554;-3.0116,.3079,.6115;-2.8254,-.054,1.4809;.7363,2.1622,1.4756;-2.4758,-.2337,.0135;.9653,.093,-.6413;.804,.9978,-.1535;-1.9725,2.7614,.4263;-2.3172,3.1775,-.3656;-2.4271,1.8883,.5035;3.4694,-.7077,-.8842;3.8295,-.8866,-.0115;3.2571,-1.5741,-1.2465;.1598,-1.1204,-.1497;-.0369,-.9905,1.2108;-1.0611,-1.0968,-.8203;.9002,-2.2364,-.4732; 0.000000 3.001762 0.000000 3.698153 1.001582 0.000000 5.146247 4.072394 3.423067 0.000000 5.256363 4.208616 3.678419 0.959993 0.000000 3.386610 0.960335 1.563747 4.269893 4.194886 0.000000 4.478839 3.962070 3.471680 0.968517 1.519134 4.265628 0.000000 0.994417 2.488171 2.983862 4.175165 4.346861 2.969052 3.518103 0.000000 1.681448 1.447745 2.025212 3.952287 4.117081 2.003578 3.507414 1.040467 0.000000 4.981154 2.593008 1.596091 2.670902 3.125053 2.965982 3.065027 4.109792 3.339958 0.000000 5.380399 3.160858 2.192688 3.109954 3.756430 3.707357 3.435941 4.512777 3.812939 0.958755 0.000000 4.953097 3.016244 2.124598 1.688477 2.210530 3.320697 2.178395 4.005283 3.415417 0.987397 1.558718 0.000000 1.656742 4.379473 5.205632 6.728463 6.756138 4.612479 6.031242 2.640169 3.247570 6.585252 6.989186 6.590428 0.000000 2.179105 4.558020 5.442385 6.972496 6.870791 4.590735 6.339030 3.091876 3.567122 6.867447 7.377290 6.863697 0.960851 0.000000 2.045026 5.002662 5.738653 6.803764 6.837140 5.265397 6.020843 2.897894 3.718433 6.995911 7.377451 6.881936 0.962778 1.524933 0.000000 2.135397 3.462702 3.723209 3.560571 3.564809 3.708035 2.785563 1.537172 2.213976 4.466147 4.965321 4.021339 3.415099 3.679671 3.316910 0.000000 2.918769 3.364577 3.599982 3.300577 2.953905 3.256915 2.820303 2.368277 2.553731 4.293940 5.005690 3.807959 4.094259 4.056310 4.150835 1.380782 0.000000 3.160902 3.960323 3.883943 2.797825 3.081536 4.372934 1.855153 2.356697 2.882798 4.155718 4.478219 3.539657 4.547584 4.961410 4.365334 1.393110 2.277122 0.000000 2.393731 4.609704 5.008071 4.790875 4.739362 4.813761 3.955380 2.336399 3.251358 5.834283 6.298726 5.388695 3.017684 3.258132 2.567421 1.377766 2.294804 2.294739 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8073,.9646,-.3975;-.8366,2.1955,.3136;-1.7483,1.8813,.0431;-2.7437,-1.3938,.061;-2.5813,-1.5742,.9898;-.8501,2.2363,1.2729;-1.8895,-1.5637,-.3627;.89,.5897,-.4809;.1715,1.2665,-.1519;-3.1658,1.2217,-.2779;-3.5034,1.3618,-1.1643;-3.0875,.2445,-.1602;3.4186,1.2952,-.1993;3.6248,1.3632,.7367;3.7844,.4475,-.4722;.7758,-.8557,.0297;.2584,-.826,1.3096;-.0945,-1.5229,-.8294;2.0465,-1.3862,-.0151; 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0.000000 3.072526 0.000000 3.712112 0.993660 0.000000 5.074606 4.162426 3.530445 0.000000 5.675351 4.694758 4.103051 0.961960 0.000000 3.508638 0.963597 1.559974 4.369221 4.719431 0.000000 4.338242 3.990957 3.558741 0.973958 1.542021 4.225828 0.000000 0.991217 2.526774 2.991278 4.091747 4.701450 2.988980 3.385048 0.000000 1.678435 1.498445 2.054646 3.967568 4.571811 2.039518 3.464297 1.029681 0.000000 4.964446 2.653959 1.668221 2.702880 3.280936 3.029138 3.160865 4.093802 3.379850 0.000000 5.491874 3.313561 2.340169 3.170973 3.830433 3.825147 3.694700 4.663250 3.996875 0.961160 0.000000 4.911371 3.087507 2.210985 1.722231 2.340989 3.401835 2.272224 3.959631 3.442676 0.986234 1.565602 0.000000 1.693283 4.581008 5.328200 6.648845 7.199196 4.905018 5.835762 2.647602 3.316928 6.649594 7.160040 6.599474 0.000000 2.396402 4.920452 5.767320 7.401504 7.916790 5.147085 6.619923 3.355540 3.844255 7.211521 7.748082 7.244567 0.962036 0.000000 2.026640 4.937583 5.641222 6.512711 6.972136 5.154984 5.636034 2.789251 3.590972 6.870837 7.447770 6.695064 0.968943 1.552348 0.000000 2.133400 3.419027 3.743241 3.677704 4.037999 3.541371 2.818172 1.546633 2.176370 4.543604 5.247653 4.121013 3.303153 4.010322 2.955649 0.000000 2.965325 3.156279 3.503713 3.693093 3.808212 2.900016 3.052332 2.364275 2.441984 4.346967 5.207526 3.987319 4.123293 4.608765 3.799628 1.384823 0.000000 3.123211 4.047303 4.037679 2.759923 3.170095 4.292488 1.792239 2.369095 2.938771 4.324046 4.912019 3.661644 4.352764 5.177769 4.003016 1.398778 2.296198 0.000000 2.368702 4.545382 5.015758 4.936666 5.236100 4.631466 4.014730 2.352790 3.196177 5.919502 6.596466 5.503264 2.752332 3.431117 2.055872 1.393544 2.318445 2.309446 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6968,.9964,-.6098;-.9212,2.1511,.5096;-1.8204,1.8712,.1926;-2.7209,-1.4915,-.3952;-2.9924,-2.0584,.333;-.9344,2.0347,1.466;-1.7598,-1.6221,-.4844;.7955,.598,-.503;.1201,1.2622,-.0995;-3.2537,1.1555,-.2729;-3.7607,1.4338,-1.0405;-3.1386,.1784,-.3418;3.3836,1.1282,-.6769;3.9334,1.7422,-.1806;3.5562,.2431,-.3225;.8326,-.7694,.2187;.3203,-.5797,1.4912;.0319,-1.6446,-.5225;2.1668,-1.1717,.2204; 1.4808559 0.6854369 0.5411479 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 4.00864906e-01 1.14006081e+00 5.45960666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.002218008 0.000240556 0.000158811 0.000281907 0.001451318 -0.000731274 0.000662105 0.000440367 0.000797158 -0.001486218 0.003059890 -0.000058685 -0.000258948 -0.002145102 0.003442598 0.000802453 0.000692938 0.002935035 0.002787535 -0.003525999 -0.002986318 0.001784544 0.001836354 -0.001433867 0.000213985 -0.003267422 -0.001121514 0.001242987 0.001326277 0.000856612 -0.002166236 0.002313254 -0.002031193 -0.002007104 -0.001473204 -0.000367725 -0.000494958 0.002284561 -0.000983355 0.002392581 -0.000578525 0.002677020 -0.000781125 -0.003746609 -0.001446940 0.000638916 0.000624464 -0.003042588 -0.001173059 0.002873217 0.008764316 -0.006556456 0.002054626 -0.002958608 0.006335099 -0.004460959 -0.002469483 0.008764316 0.002568607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.066996354250 -707.066998095080 -0.000001740830 -707.066998101322 -0.000000006242 -707.066998113948 -0.000000012627 -707.066998114740 -0.000000000792 -707.066998114740 0.000000000000 -707.066998115 6 7.049440071391e+02 -2.778579096642e+03 8.166510389328e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10294.600S Fri Apr 21 22:37:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.516952 -0.694766 0.450961 -0.582784 0.261591 0.264622 0.310189 -0.935166 0.584549 -0.698508 0.275984 0.432295 -0.542501 0.274275 0.291120 0.914975 -0.345611 -0.383323 -0.394854 0.00000 -24.65122 -24.65078 -24.64326 -19.18119 -19.16934 -19.15184 -19.14186 -19.13911 -6.87255 -1.20842 -1.16715 -1.16175 -1.08147 -1.05716 -1.04329 -1.03361 -1.01998 -0.61170 -0.59624 -0.57798 -0.56477 -0.55740 -0.55299 -0.53150 -0.51069 -0.50251 -0.45582 -0.44197 -0.43181 -0.42715 -0.41627 -0.41061 -0.39853 -0.39514 -0.38388 -0.37330 -0.37043 -0.35946 -0.35157 -0.33762 -0.33589 -0.01792 -0.00261 0.02518 0.03647 0.05361 0.05561 0.08609 0.09203 0.11197 0.11702 0.12144 0.13287 0.13351 0.14076 0.14665 0.15821 0.16712 0.17445 0.17748 0.18761 0.18943 0.20123 0.20957 0.22338 0.23210 0.24223 0.24662 0.25162 0.25527 0.27115 0.27776 0.28037 0.28309 0.29794 0.30147 0.30869 0.31779 0.33075 0.33332 0.34358 0.35832 0.37451 0.37673 0.38039 0.38925 0.40558 0.42426 0.45692 0.47511 0.48479 0.49325 0.50130 0.50590 0.53779 0.53913 0.55937 0.57520 0.58312 0.60178 0.60874 0.62752 0.64390 0.65247 0.76552 0.89181 0.90992 0.93552 0.94120 0.94529 0.96009 0.97245 0.99072 0.99891 1.01844 1.02421 1.03413 1.05967 1.06518 1.08463 1.10238 1.14586 1.22935 1.25030 1.25351 1.26085 1.27533 1.28762 1.29693 1.31365 1.31768 1.34161 1.35608 1.35841 1.37784 1.37965 1.38428 1.39432 1.41247 1.42495 1.43341 1.44421 1.45762 1.46579 1.46846 1.51712 1.53829 1.54157 1.56816 1.58532 1.60037 1.63634 1.68388 1.71097 1.72621 1.74918 1.78770 1.88571 1.94733 1.96188 1.98501 1.99644 2.01351 2.02110 2.05118 2.08875 2.10395 2.21278 2.23849 2.26535 2.26995 2.30449 2.31451 2.37685 2.42885 2.44334 2.46984 2.50064 2.57555 2.59373 2.67118 2.69484 2.71669 2.74876 2.82256 3.07039 3.08650 3.09765 3.11710 3.13162 3.15903 3.17428 3.19455 3.20387 3.24890 3.28719 3.28916 3.30017 3.30296 3.41132 3.61307 3.65824 3.67767 3.71579 3.76251 3.77526 3.79706 3.80074 3.81247 3.82262 3.83879 3.85171 3.85835 3.87531 3.89533 3.90131 3.91635 3.96987 3.98848 4.08739 4.24719 4.26634 4.35888 4.63763 4.64528 4.93630 4.94985 4.97283 4.98252 5.05153 5.32223 5.33375 5.37087 5.38278 5.46148 5.59047 5.63591 5.63858 5.65661 5.74431 6.30174 6.30559 6.36699 6.38626 6.40109 6.42707 6.46765 6.58530 6.66349 14.54047 49.83568 49.85562 49.87874 49.90622 49.92425 66.81851 66.83775 66.84515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.499511 -0.688599 0.449269 -0.619608 0.271933 0.268022 0.318326 -0.924499 0.591471 -0.696605 0.280368 0.419304 -0.562984 0.281565 0.293139 0.949437 -0.341983 -0.361664 -0.426401 -0.00000 5.08221550e-02 1.07761784e+00 3.23409994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1292 2.7390 0.8220 2.8626 -38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349 11.1571 -4.4578 -6.6993 7.9704 3.1277 -0.5349 37.7221 -10.1849 4.5454 -1.2900 22.4398 4.0453 -13.5811 7.9180 9.5443 20.1891 -1167.0769 -619.3839 -181.6695 82.5738 99.4197 54.4984 -14.1316 8.5112 13.3683 -273.8442 -279.5208 -119.8176 -37.3280 -2.8738 -25.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0669981 7.841E-9 6.647E-6 10.1833273,-4.8274042,-5.3559232,-3.547321,-1.2036279,-1.0503045 C01 [X(B1F3H10O5)] 0.7036986 0.8251894 0.3038223 -0.000001820 -0.000001619 -0.000002113 0.000001782 -0.000006000 -0.000005912 -0.000004601 0.000004991 -0.000005033 -0.000007093 0.000002315 0.000008678 0.000000044 -0.000005186 -0.000002659 0.000001533 -0.000001376 0.000000490 0.000001751 0.000000973 0.000004158 0.000005062 -0.000011313 0.000001364 -0.000004730 0.000014434 0.000006381 -0.000004341 -0.000005504 0.000008488 0.000004386 -0.000000441 -0.000002559 0.000003607 0.000004913 -0.000006246 -0.000003227 0.000007615 -0.000001621 0.000002474 -0.000004436 -0.000001126 0.000000948 -0.000000491 0.000001967 -0.000019719 0.000014124 -0.000017678 0.000001405 0.000001029 0.000009373 0.000013315 -0.000002490 0.000004926 0.000009226 -0.000011537 -0.000000877 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0648,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 5H2O-BF3/ CONF54 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0649,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; Optimization 5H2O-BF3/ CONF54 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 7 12 9 16 11 12 14 15 17 18 19 0.9912 1.6933 0.9937 0.9636 1.4984 1.6682 0.962 0.974 1.7222 1.0297 1.5466 0.9612 0.9862 0.962 0.9689 1.3848 1.3988 1.3935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.6828 109.3945 109.9597 105.5988 118.6526 111.8456 112.2943 112.5701 113.7793 123.4918 110.1374 107.0103 126.7649 95.2668 107.0111 107.3861 106.9851 106.1856 111.1561 113.1196 111.5977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 12 1 3 9 12 13 10 8 10 13 10 8 10 19 17 4 1 19 17 4 1 -1 -1 -1 -1 -2 -2 -2 -2 160.5228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8604 176.3957 172.8168 176.9348 180.2366 181.2501 182.6296 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 1 16 1 16 11 12 11 12 3 11 3 11 14 15 14 15 17 18 19 17 18 19 153.245 -77.1878 -92.0105 37.5568 150.331 -82.7877 -94.0709 32.8105 100.6585 -123.8241 -20.7514 114.766 22.5624 133.538 -104.7486 6.2271 107.5422 -133.0463 -13.744 -21.662 97.7495 -142.9482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00064 0.00073 0.00234 0.00278 0.00540 0.00611 0.00851 0.01260 0.01355 0.01425 0.01536 0.01675 0.01766 0.02175 0.02264 0.02593 0.02702 0.02735 0.02900 0.03488 0.03961 0.04702 0.05265 0.06155 0.07049 0.07478 0.08524 0.10016 0.10413 0.11127 0.12464 0.16256 0.18829 0.19319 0.24555 0.30059 0.32646 0.36042 0.40817 0.40847 0.43539 0.46211 0.47808 0.48482 0.51170 0.53482 0.54103 0.54138 0.54340 2.41486 Angle between quadratic step and forces= 80.52 degrees. 1 2 0.00093484 0.00000058 0.00000027 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.87313 3.19984 1.87774 1.82093 2.83165 3.15248 1.81784 1.84051 3.25454 1.94582 2.92271 1.81633 1.86371 1.81799 1.83104 2.61694 2.64331 2.63342 1.84451 1.90929 1.91916 1.84305 2.07088 1.95207 1.95991 1.96472 1.98582 2.15534 1.92226 1.86768 2.21246 1.66272 1.86770 1.87424 1.86724 1.85329 1.94004 1.97431 1.94775 2.80165 2.98208 3.07869 3.01622 3.08809 3.14572 3.16341 3.18749 2.67463 -1.34718 -1.60589 0.65549 2.62377 -1.44492 -1.64185 0.57265 1.75682 -2.16114 -0.36218 2.00304 0.39379 2.33068 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0.00002 -0.00003 -0.00003 -0.00076 -0.00003 -0.00003 0.00047 -0.00013 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00007 0.00002 -0.00020 0.00023 0.00010 -0.00025 -0.00001 -0.00019 0.00013 -0.00005 0.00088 0.00074 0.00103 0.00089 0.00097 0.00023 0.00108 0.00034 0.00054 -0.00062 0.00006 -0.00110 0.00060 0.00054 0.00061 0.00055 -0.00113 -0.00111 -0.00106 -0.00112 -0.00109 -0.00105 1.87311 3.19994 1.87779 1.82094 2.83127 3.15226 1.81783 1.84051 3.25469 1.94593 2.92262 1.81634 1.86369 1.81799 1.83105 2.61700 2.64325 2.63349 1.84452 1.90960 1.91909 1.84310 2.07175 1.95181 1.95993 1.96469 1.98580 2.15458 1.92223 1.86765 2.21294 1.66259 1.86768 1.87429 1.86728 1.85328 1.94003 1.97424 1.94777 2.80146 2.98231 3.07878 3.01598 3.08808 3.14553 3.16354 3.18744 2.67551 -1.34644 -1.60486 0.65638 2.62474 -1.44469 -1.64077 0.57299 1.75736 -2.16176 -0.36212 2.00194 0.39439 2.33122 -1.82760 0.10923 1.87583 -2.32320 -0.24094 -0.37919 1.70496 -2.49597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.002639 0.000935 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.121783e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 549.9339581777 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0169057220 0.000000 3.072526 0.000000 3.712112 0.993660 0.000000 5.074606 4.162426 3.530445 0.000000 5.675351 4.694758 4.103051 0.961960 0.000000 3.508638 0.963597 1.559974 4.369221 4.719431 0.000000 4.338242 3.990957 3.558741 0.973958 1.542021 4.225828 0.000000 0.991217 2.526774 2.991278 4.091747 4.701450 2.988980 3.385048 0.000000 1.678435 1.498445 2.054646 3.967568 4.571811 2.039518 3.464297 1.029681 0.000000 4.964446 2.653959 1.668221 2.702880 3.280936 3.029138 3.160865 4.093802 3.379850 0.000000 5.491874 3.313561 2.340169 3.170973 3.830433 3.825147 3.694700 4.663250 3.996875 0.961160 0.000000 4.911371 3.087507 2.210985 1.722231 2.340989 3.401835 2.272224 3.959631 3.442676 0.986234 1.565602 0.000000 1.693283 4.581008 5.328200 6.648845 7.199196 4.905018 5.835762 2.647602 3.316928 6.649594 7.160040 6.599474 0.000000 2.396402 4.920452 5.767320 7.401504 7.916790 5.147085 6.619923 3.355540 3.844255 7.211521 7.748082 7.244567 0.962036 0.000000 2.026640 4.937583 5.641222 6.512711 6.972136 5.154984 5.636034 2.789251 3.590972 6.870837 7.447770 6.695064 0.968943 1.552348 0.000000 2.133400 3.419027 3.743241 3.677704 4.037999 3.541371 2.818172 1.546633 2.176370 4.543604 5.247653 4.121013 3.303153 4.010322 2.955649 0.000000 2.965325 3.156279 3.503713 3.693093 3.808212 2.900016 3.052332 2.364275 2.441984 4.346967 5.207526 3.987319 4.123293 4.608765 3.799628 1.384823 0.000000 3.123211 4.047303 4.037679 2.759923 3.170095 4.292488 1.792239 2.369095 2.938771 4.324046 4.912019 3.661644 4.352764 5.177769 4.003016 1.398778 2.296198 0.000000 2.368702 4.545382 5.015758 4.936666 5.236100 4.631466 4.014730 2.352790 3.196177 5.919502 6.596466 5.503264 2.752332 3.431117 2.055872 1.393544 2.318445 2.309446 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6968,.9964,-.6098;-.9212,2.1511,.5096;-1.8204,1.8712,.1926;-2.7209,-1.4915,-.3952;-2.9924,-2.0584,.333;-.9344,2.0347,1.466;-1.7598,-1.6221,-.4844;.7955,.598,-.503;.1201,1.2622,-.0995;-3.2537,1.1555,-.2729;-3.7607,1.4338,-1.0405;-3.1386,.1784,-.3418;3.3836,1.1282,-.6769;3.9334,1.7422,-.1806;3.5562,.2431,-.3225;.8326,-.7694,.2187;.3203,-.5797,1.4912;.0319,-1.6446,-.5225;2.1668,-1.1717,.2204; 1.4808559 0.6854369 0.5411479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066998114738 -707.066998115 1 7.049440085603e+02 -2.778579117460e+03 8.166510583294e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.76D+01 8.22D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.35D+00 1.74D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.58D-02 2.15D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.05D-04 1.11D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.61D-07 4.12D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.13D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.915 0.874 56.791 -0.316 0.776 49.129 71.140 0.501 65.795 0.070 0.487 62.559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2094S Fri Apr 21 22:41:29 2023 -24.65122 -24.65078 -24.64326 -19.18119 -19.16934 -19.15184 -19.14186 -19.13911 -6.87255 -1.20842 -1.16715 -1.16175 -1.08147 -1.05716 -1.04329 -1.03361 -1.01998 -0.61170 -0.59624 -0.57798 -0.56477 -0.55740 -0.55299 -0.53150 -0.51069 -0.50251 -0.45582 -0.44197 -0.43181 -0.42715 -0.41627 -0.41061 -0.39853 -0.39514 -0.38388 -0.37330 -0.37043 -0.35946 -0.35157 -0.33762 -0.33589 -0.01792 -0.00261 0.02518 0.03647 0.05361 0.05561 0.08609 0.09203 0.11197 0.11702 0.12144 0.13287 0.13351 0.14076 0.14665 0.15821 0.16712 0.17445 0.17748 0.18761 0.18943 0.20123 0.20957 0.22338 0.23210 0.24223 0.24662 0.25162 0.25527 0.27115 0.27776 0.28037 0.28309 0.29794 0.30147 0.30869 0.31778 0.33075 0.33332 0.34358 0.35832 0.37451 0.37673 0.38039 0.38925 0.40558 0.42426 0.45692 0.47511 0.48479 0.49325 0.50130 0.50590 0.53779 0.53913 0.55937 0.57520 0.58312 0.60178 0.60874 0.62752 0.64390 0.65247 0.76552 0.89181 0.90992 0.93552 0.94120 0.94529 0.96009 0.97245 0.99072 0.99891 1.01844 1.02420 1.03413 1.05967 1.06518 1.08463 1.10238 1.14586 1.22935 1.25030 1.25351 1.26085 1.27533 1.28762 1.29693 1.31365 1.31768 1.34161 1.35608 1.35841 1.37784 1.37965 1.38428 1.39432 1.41247 1.42495 1.43341 1.44421 1.45762 1.46579 1.46846 1.51712 1.53829 1.54157 1.56816 1.58532 1.60037 1.63634 1.68388 1.71097 1.72621 1.74918 1.78770 1.88571 1.94733 1.96188 1.98501 1.99644 2.01351 2.02110 2.05118 2.08875 2.10395 2.21278 2.23849 2.26535 2.26995 2.30449 2.31451 2.37685 2.42885 2.44334 2.46984 2.50064 2.57555 2.59373 2.67118 2.69484 2.71669 2.74876 2.82256 3.07039 3.08650 3.09765 3.11710 3.13162 3.15903 3.17428 3.19455 3.20387 3.24890 3.28719 3.28916 3.30017 3.30296 3.41132 3.61307 3.65824 3.67767 3.71579 3.76251 3.77526 3.79706 3.80074 3.81247 3.82262 3.83879 3.85171 3.85835 3.87531 3.89533 3.90131 3.91635 3.96987 3.98848 4.08739 4.24719 4.26634 4.35888 4.63763 4.64528 4.93630 4.94985 4.97283 4.98252 5.05153 5.32223 5.33375 5.37087 5.38278 5.46148 5.59047 5.63591 5.63858 5.65661 5.74431 6.30174 6.30559 6.36699 6.38626 6.40109 6.42707 6.46765 6.58530 6.66349 14.54047 49.83568 49.85562 49.87874 49.90622 49.92425 66.81851 66.83775 66.84515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.499511 -0.688599 0.449269 -0.619608 0.271933 0.268022 0.318326 -0.924499 0.591471 -0.696605 0.280368 0.419304 -0.562984 0.281565 0.293139 0.949436 -0.341983 -0.361664 -0.426401 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.028692 -0.029349 0.166482 0.003067 0.011720 0.949436 -0.341983 -0.361664 -0.426401 -0.00000 5.08222434e-02 1.07761819e+00 3.23410535e-01 6.59153714e+01 8.74097109e-01 5.67914450e+01 -3.15578436e-01 7.75632598e-01 4.91288053e+01 -3.8953 -1.9477 -1.0331 -0.0007 -0.0006 -0.0003 12.4183 26.0961 43.4327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4138 26.0949 43.4310 57.5301 63.2383 78.2776 140.5959 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0648,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0649,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF54 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 549.9339581777 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0169057220 0.000000 3.072526 0.000000 3.712112 0.993660 0.000000 5.074606 4.162426 3.530445 0.000000 5.675351 4.694758 4.103051 0.961960 0.000000 3.508638 0.963597 1.559974 4.369221 4.719431 0.000000 4.338242 3.990957 3.558741 0.973958 1.542021 4.225828 0.000000 0.991217 2.526774 2.991278 4.091747 4.701450 2.988980 3.385048 0.000000 1.678435 1.498445 2.054646 3.967568 4.571811 2.039518 3.464297 1.029681 0.000000 4.964446 2.653959 1.668221 2.702880 3.280936 3.029138 3.160865 4.093802 3.379850 0.000000 5.491874 3.313561 2.340169 3.170973 3.830433 3.825147 3.694700 4.663250 3.996875 0.961160 0.000000 4.911371 3.087507 2.210985 1.722231 2.340989 3.401835 2.272224 3.959631 3.442676 0.986234 1.565602 0.000000 1.693283 4.581008 5.328200 6.648845 7.199196 4.905018 5.835762 2.647602 3.316928 6.649594 7.160040 6.599474 0.000000 2.396402 4.920452 5.767320 7.401504 7.916790 5.147085 6.619923 3.355540 3.844255 7.211521 7.748082 7.244567 0.962036 0.000000 2.026640 4.937583 5.641222 6.512711 6.972136 5.154984 5.636034 2.789251 3.590972 6.870837 7.447770 6.695064 0.968943 1.552348 0.000000 2.133400 3.419027 3.743241 3.677704 4.037999 3.541371 2.818172 1.546633 2.176370 4.543604 5.247653 4.121013 3.303153 4.010322 2.955649 0.000000 2.965325 3.156279 3.503713 3.693093 3.808212 2.900016 3.052332 2.364275 2.441984 4.346967 5.207526 3.987319 4.123293 4.608765 3.799628 1.384823 0.000000 3.123211 4.047303 4.037679 2.759923 3.170095 4.292488 1.792239 2.369095 2.938771 4.324046 4.912019 3.661644 4.352764 5.177769 4.003016 1.398778 2.296198 0.000000 2.368702 4.545382 5.015758 4.936666 5.236100 4.631466 4.014730 2.352790 3.196177 5.919502 6.596466 5.503264 2.752332 3.431117 2.055872 1.393544 2.318445 2.309446 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6968,.9964,-.6098;-.9212,2.1511,.5096;-1.8204,1.8712,.1926;-2.7209,-1.4915,-.3952;-2.9924,-2.0584,.333;-.9344,2.0347,1.466;-1.7598,-1.6221,-.4844;.7955,.598,-.503;.1201,1.2622,-.0995;-3.2537,1.1555,-.2729;-3.7607,1.4338,-1.0405;-3.1386,.1784,-.3418;3.3836,1.1282,-.6769;3.9334,1.7422,-.1806;3.5562,.2431,-.3225;.8326,-.7694,.2187;.3203,-.5797,1.4912;.0319,-1.6446,-.5225;2.1668,-1.1717,.2204; 1.4808559 0.6854369 0.5411479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066998114761 -707.066998115 1 7.049440072819e+02 -2.778579120019e+03 8.166510621667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT31.600S Fri Apr 21 22:41:33 2023 -24.65122 -24.65078 -24.64326 -19.18119 -19.16934 -19.15184 -19.14186 -19.13911 -6.87255 -1.20842 -1.16715 -1.16175 -1.08147 -1.05716 -1.04329 -1.03361 -1.01998 -0.61170 -0.59624 -0.57798 -0.56477 -0.55740 -0.55299 -0.53150 -0.51069 -0.50251 -0.45582 -0.44197 -0.43181 -0.42715 -0.41627 -0.41061 -0.39853 -0.39514 -0.38388 -0.37330 -0.37043 -0.35946 -0.35157 -0.33762 -0.33590 -0.01792 -0.00261 0.02518 0.03647 0.05361 0.05561 0.08609 0.09203 0.11197 0.11702 0.12144 0.13287 0.13351 0.14076 0.14665 0.15821 0.16712 0.17445 0.17748 0.18761 0.18943 0.20123 0.20957 0.22338 0.23210 0.24223 0.24662 0.25162 0.25527 0.27115 0.27776 0.28037 0.28309 0.29794 0.30147 0.30869 0.31779 0.33075 0.33332 0.34358 0.35832 0.37451 0.37673 0.38039 0.38925 0.40558 0.42426 0.45692 0.47511 0.48479 0.49325 0.50130 0.50590 0.53779 0.53913 0.55937 0.57520 0.58312 0.60178 0.60874 0.62752 0.64390 0.65247 0.76552 0.89181 0.90992 0.93552 0.94120 0.94529 0.96009 0.97245 0.99072 0.99891 1.01844 1.02421 1.03413 1.05967 1.06518 1.08463 1.10238 1.14586 1.22935 1.25030 1.25351 1.26085 1.27533 1.28762 1.29693 1.31365 1.31768 1.34161 1.35608 1.35841 1.37784 1.37965 1.38428 1.39432 1.41247 1.42495 1.43341 1.44421 1.45762 1.46579 1.46846 1.51712 1.53829 1.54157 1.56816 1.58532 1.60037 1.63634 1.68388 1.71097 1.72621 1.74918 1.78770 1.88571 1.94733 1.96188 1.98501 1.99644 2.01351 2.02110 2.05118 2.08875 2.10395 2.21278 2.23849 2.26535 2.26995 2.30449 2.31451 2.37685 2.42885 2.44334 2.46984 2.50064 2.57555 2.59373 2.67118 2.69484 2.71669 2.74876 2.82256 3.07039 3.08650 3.09765 3.11710 3.13162 3.15903 3.17428 3.19455 3.20387 3.24890 3.28719 3.28916 3.30017 3.30296 3.41132 3.61307 3.65824 3.67767 3.71579 3.76251 3.77526 3.79706 3.80074 3.81247 3.82262 3.83879 3.85171 3.85835 3.87531 3.89533 3.90131 3.91635 3.96987 3.98848 4.08739 4.24719 4.26634 4.35888 4.63763 4.64528 4.93630 4.94985 4.97283 4.98252 5.05153 5.32223 5.33375 5.37087 5.38278 5.46148 5.59047 5.63591 5.63858 5.65661 5.74431 6.30174 6.30559 6.36699 6.38626 6.40109 6.42707 6.46765 6.58530 6.66349 14.54047 49.83568 49.85562 49.87874 49.90622 49.92425 66.81851 66.83775 66.84515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.499511 -0.688599 0.449269 -0.619608 0.271933 0.268021 0.318326 -0.924499 0.591471 -0.696606 0.280368 0.419304 -0.562984 0.281565 0.293139 0.949437 -0.341983 -0.361664 -0.426401 -0.00000 0.1292 2.7390 0.8220 2.8626 -38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349 11.1571 -4.4578 -6.6993 7.9704 3.1277 -0.5349 37.7220 -10.1849 4.5454 -1.2900 22.4398 4.0453 -13.5811 7.9180 9.5443 20.1891 -1167.0769 -619.3839 -181.6695 82.5737 99.4197 54.4983 -14.1317 8.5112 13.3683 -273.8442 -279.5208 -119.8176 -37.3280 -2.8738 -25.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0669981 RMSD=3.654e-09 Dipole=0.7036985,0.8251899,0.3038221 Quadrupole=10.1833279,-4.8274045,-5.3559233,-3.5473206,-1.2036279,-1.0503061 PG=C01 [X(B1F3H10O5)] 0 1.8780550012 -0.0536453556 -0.8587555327 0 0.5974220788 2.2337775301 0.7437703924 0 -0.3390475313 2.5371266116 0.6082589283 0 -3.066260139 0.3294681117 0.2176264531 0 -3.4889114424 -0.0648496695 0.9865516682 0 0.6756818842 2.0426156662 1.6849675611 0 -2.3779753886 -0.3029693813 -0.0560172841 0 0.9413161117 0.107747303 -0.57771332 0 0.836989411 0.9875126004 -0.0529537445 0 -1.9779215066 2.7942175758 0.4323067405 0 -2.3542963982 3.3878677176 -0.2232462009 0 -2.4494218417 1.9323485444 0.3455453891 0 3.3050231517 -0.8758125359 -1.2524704855 0 4.1773525179 -0.7287210963 -0.874423327 0 3.0005623251 -1.7392845786 -0.9353413516 0 0.3137266916 -1.1172857033 0.1276230096 0 0.2131280037 -0.8125457708 1.4747487829 0 -0.9489807937 -1.3137832876 -0.4411813434 0 1.1643848353 -2.1909552594 -0.1284616245 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0649,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF54 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 549.9339581777 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0169057220 0.000000 3.072526 0.000000 3.712112 0.993660 0.000000 5.074606 4.162426 3.530445 0.000000 5.675351 4.694758 4.103051 0.961960 0.000000 3.508638 0.963597 1.559974 4.369221 4.719431 0.000000 4.338242 3.990957 3.558741 0.973958 1.542021 4.225828 0.000000 0.991217 2.526774 2.991278 4.091747 4.701450 2.988980 3.385048 0.000000 1.678435 1.498445 2.054646 3.967568 4.571811 2.039518 3.464297 1.029681 0.000000 4.964446 2.653959 1.668221 2.702880 3.280936 3.029138 3.160865 4.093802 3.379850 0.000000 5.491874 3.313561 2.340169 3.170973 3.830433 3.825147 3.694700 4.663250 3.996875 0.961160 0.000000 4.911371 3.087507 2.210985 1.722231 2.340989 3.401835 2.272224 3.959631 3.442676 0.986234 1.565602 0.000000 1.693283 4.581008 5.328200 6.648845 7.199196 4.905018 5.835762 2.647602 3.316928 6.649594 7.160040 6.599474 0.000000 2.396402 4.920452 5.767320 7.401504 7.916790 5.147085 6.619923 3.355540 3.844255 7.211521 7.748082 7.244567 0.962036 0.000000 2.026640 4.937583 5.641222 6.512711 6.972136 5.154984 5.636034 2.789251 3.590972 6.870837 7.447770 6.695064 0.968943 1.552348 0.000000 2.133400 3.419027 3.743241 3.677704 4.037999 3.541371 2.818172 1.546633 2.176370 4.543604 5.247653 4.121013 3.303153 4.010322 2.955649 0.000000 2.965325 3.156279 3.503713 3.693093 3.808212 2.900016 3.052332 2.364275 2.441984 4.346967 5.207526 3.987319 4.123293 4.608765 3.799628 1.384823 0.000000 3.123211 4.047303 4.037679 2.759923 3.170095 4.292488 1.792239 2.369095 2.938771 4.324046 4.912019 3.661644 4.352764 5.177769 4.003016 1.398778 2.296198 0.000000 2.368702 4.545382 5.015758 4.936666 5.236100 4.631466 4.014730 2.352790 3.196177 5.919502 6.596466 5.503264 2.752332 3.431117 2.055872 1.393544 2.318445 2.309446 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6968,.9964,-.6098;-.9212,2.1511,.5096;-1.8204,1.8712,.1926;-2.7209,-1.4915,-.3952;-2.9924,-2.0584,.333;-.9344,2.0347,1.466;-1.7598,-1.6221,-.4844;.7955,.598,-.503;.1201,1.2622,-.0995;-3.2537,1.1555,-.2729;-3.7607,1.4338,-1.0405;-3.1386,.1784,-.3418;3.3836,1.1282,-.6769;3.9334,1.7422,-.1806;3.5562,.2431,-.3225;.8326,-.7694,.2187;.3203,-.5797,1.4912;.0319,-1.6446,-.5225;2.1668,-1.1717,.2204; 1.4808559 0.6854369 0.5411479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.53D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.066998114761 -707.066998115 1 7.049440072819e+02 -2.778579120019e+03 8.166510621667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8502 157.94 0.0289 0.000 40 42 0.15335 41 42 0.54708 41 43 0.38265 -706.778509226 2 Singlet-A 7.8922 157.10 0.0663 0.000 40 42 0.50988 40 43 0.42072 40 44 0.10874 41 42 -0.10255 41 43 -0.13874 41 44 -0.10778 3 Singlet-A 8.1375 152.36 0.0963 0.000 37 42 0.12043 38 42 0.50464 38 43 -0.22659 39 42 0.37049 4 Singlet-A 8.1914 151.36 0.0205 0.000 38 42 -0.35674 38 43 0.12907 39 42 0.51198 39 43 0.19465 39 44 -0.11994 5 Singlet-A 8.3577 148.35 0.0057 0.000 40 42 0.29298 40 43 -0.24332 40 44 -0.11902 41 42 -0.37485 41 43 0.42024 41 44 0.10284 6 Singlet-A 8.4136 147.36 0.0038 0.000 39 42 0.14993 40 42 -0.35453 40 43 0.42717 41 42 -0.20804 41 43 0.30553 7 Singlet-A 8.6825 142.80 0.0192 0.000 37 42 0.58475 38 42 -0.23087 38 43 -0.13921 39 43 -0.24294 8 Singlet-A 8.7790 141.23 0.0034 0.000 37 42 0.25727 39 42 -0.22215 39 43 0.58846 9 Singlet-A 8.8654 139.85 0.0019 0.000 36 42 0.66929 38 43 0.12158 10 Singlet-A 8.9809 138.05 0.0023 0.000 35 42 0.16960 40 43 0.22293 40 44 -0.38500 40 45 -0.11892 41 44 0.39123 41 45 0.21451 41 47 0.10835 11 Singlet-A 9.0568 136.90 0.0022 0.000 35 42 0.21167 36 42 -0.12357 37 42 0.16023 37 43 -0.11087 38 42 0.12561 38 43 0.42779 40 44 -0.19204 41 44 -0.33967 41 45 -0.11022 12 Singlet-A 9.0606 136.84 0.0087 0.000 38 43 0.26227 40 44 0.29810 40 45 0.29022 40 47 0.14704 41 43 0.16639 41 45 0.35113 41 47 0.16920 13 Singlet-A 9.0911 136.38 0.0070 0.000 35 42 -0.14692 38 42 0.10672 38 43 0.30205 39 43 0.14967 40 44 0.21389 40 45 -0.15724 41 44 0.37665 41 45 -0.26709 14 Singlet-A 9.1658 135.27 0.0057 0.000 35 42 0.53289 35 43 0.18773 36 43 0.14753 38 43 -0.13246 40 44 0.25466 41 44 0.11105 41 45 -0.16284 15 Singlet-A 9.2763 133.66 0.0009 0.000 34 42 -0.13508 37 43 0.65245 38 42 0.11233 16 Singlet-A 9.3562 132.52 0.0094 0.000 34 42 -0.12785 35 42 -0.16987 36 43 0.59893 39 44 -0.22486 17 Singlet-A 9.3697 132.32 0.0037 0.000 36 43 0.22811 39 43 0.10041 39 44 0.49605 39 45 -0.18304 40 45 -0.24971 41 44 -0.12570 41 45 0.16008 18 Singlet-A 9.4005 131.89 0.0050 0.000 39 44 0.28965 39 45 -0.11308 40 44 -0.21777 40 45 0.48438 41 45 -0.27081 19 Singlet-A 9.4171 131.66 0.0179 0.000 33 42 0.13806 34 42 0.57183 35 43 -0.28643 36 43 0.13805 37 43 0.13936 20 Singlet-A 9.5514 129.81 0.0313 0.000 33 42 0.61056 34 42 -0.23445 35 43 -0.18128 PT1833.800S Fri Apr 21 22:45:23 2023 -24.65122 -24.65078 -24.64326 -19.18119 -19.16934 -19.15184 -19.14186 -19.13911 -6.87255 -1.20842 -1.16715 -1.16175 -1.08147 -1.05716 -1.04329 -1.03361 -1.01998 -0.61170 -0.59624 -0.57798 -0.56477 -0.55740 -0.55299 -0.53150 -0.51069 -0.50251 -0.45582 -0.44197 -0.43181 -0.42715 -0.41627 -0.41061 -0.39853 -0.39514 -0.38388 -0.37330 -0.37043 -0.35946 -0.35157 -0.33762 -0.33590 -0.01792 -0.00261 0.02518 0.03647 0.05361 0.05561 0.08609 0.09203 0.11197 0.11702 0.12144 0.13287 0.13351 0.14076 0.14665 0.15821 0.16712 0.17445 0.17748 0.18761 0.18943 0.20123 0.20957 0.22338 0.23210 0.24223 0.24662 0.25162 0.25527 0.27115 0.27776 0.28037 0.28309 0.29794 0.30147 0.30869 0.31779 0.33075 0.33332 0.34358 0.35832 0.37451 0.37673 0.38039 0.38925 0.40558 0.42426 0.45692 0.47511 0.48479 0.49325 0.50130 0.50590 0.53779 0.53913 0.55937 0.57520 0.58312 0.60178 0.60874 0.62752 0.64390 0.65247 0.76552 0.89181 0.90992 0.93552 0.94120 0.94529 0.96009 0.97245 0.99072 0.99891 1.01844 1.02421 1.03413 1.05967 1.06518 1.08463 1.10238 1.14586 1.22935 1.25030 1.25351 1.26085 1.27533 1.28762 1.29693 1.31365 1.31768 1.34161 1.35608 1.35841 1.37784 1.37965 1.38428 1.39432 1.41247 1.42495 1.43341 1.44421 1.45762 1.46579 1.46846 1.51712 1.53829 1.54157 1.56816 1.58532 1.60037 1.63634 1.68388 1.71097 1.72621 1.74918 1.78770 1.88571 1.94733 1.96188 1.98501 1.99644 2.01351 2.02110 2.05118 2.08875 2.10395 2.21278 2.23849 2.26535 2.26995 2.30449 2.31451 2.37685 2.42885 2.44334 2.46984 2.50064 2.57555 2.59373 2.67118 2.69484 2.71669 2.74876 2.82256 3.07039 3.08650 3.09765 3.11710 3.13162 3.15903 3.17428 3.19455 3.20387 3.24890 3.28719 3.28916 3.30017 3.30296 3.41132 3.61307 3.65824 3.67767 3.71579 3.76251 3.77526 3.79706 3.80074 3.81247 3.82262 3.83879 3.85171 3.85835 3.87531 3.89533 3.90131 3.91635 3.96987 3.98848 4.08739 4.24719 4.26634 4.35888 4.63763 4.64528 4.93630 4.94985 4.97283 4.98252 5.05153 5.32223 5.33375 5.37087 5.38278 5.46148 5.59047 5.63591 5.63858 5.65661 5.74431 6.30174 6.30559 6.36699 6.38626 6.40109 6.42707 6.46765 6.58530 6.66349 14.54047 49.83568 49.85562 49.87874 49.90622 49.92425 66.81851 66.83775 66.84515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.499511 -0.688599 0.449269 -0.619608 0.271933 0.268021 0.318326 -0.924499 0.591471 -0.696606 0.280368 0.419304 -0.562984 0.281565 0.293139 0.949437 -0.341983 -0.361664 -0.426401 -0.00000 0.1292 2.7390 0.8220 2.8626 -38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349 11.1571 -4.4578 -6.6993 7.9704 3.1277 -0.5349 37.7220 -10.1849 4.5454 -1.2900 22.4398 4.0453 -13.5811 7.9180 9.5443 20.1891 -1167.0769 -619.3839 -181.6695 82.5737 99.4197 54.4983 -14.1317 8.5112 13.3683 -273.8442 -279.5208 -119.8176 -37.3280 -2.8738 -25.4373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0669981 RMSD=3.654e-09 PG=C01 [X(B1F3H10O5)] 0 1.8780550012 -0.0536453556 -0.8587555327 0 0.5974220788 2.2337775301 0.7437703924 0 -0.3390475313 2.5371266116 0.6082589283 0 -3.066260139 0.3294681117 0.2176264531 0 -3.4889114424 -0.0648496695 0.9865516682 0 0.6756818842 2.0426156662 1.6849675611 0 -2.3779753886 -0.3029693813 -0.0560172841 0 0.9413161117 0.107747303 -0.57771332 0 0.836989411 0.9875126004 -0.0529537445 0 -1.9779215066 2.7942175758 0.4323067405 0 -2.3542963982 3.3878677176 -0.2232462009 0 -2.4494218417 1.9323485444 0.3455453891 0 3.3050231517 -0.8758125359 -1.2524704855 0 4.1773525179 -0.7287210963 -0.874423327 0 3.0005623251 -1.7392845786 -0.9353413516 0 0.3137266916 -1.1172857033 0.1276230096 0 0.2131280037 -0.8125457708 1.4747487829 0 -0.9489807937 -1.3137832876 -0.4411813434 0 1.1643848353 -2.1909552594 -0.1284616245 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8781,-.0536,-.8588;.5974,2.2338,.7438;-.339,2.5371,.6083;-3.0663,.3295,.2176;-3.4889,-.0649,.9866;.6757,2.0426,1.685;-2.378,-.303,-.056;.9413,.1077,-.5777;.837,.9875,-.053;-1.9779,2.7942,.4323;-2.3543,3.3879,-.2232;-2.4494,1.9323,.3455;3.305,-.8758,-1.2525;4.1774,-.7287,-.8744;3.0006,-1.7393,-.9353;.3137,-1.1173,.1276;.2131,-.8125,1.4747;-.949,-1.3138,-.4412;1.1644,-2.191,-.1285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF54 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 549.9339581777 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0169057220 0.000000 3.072526 0.000000 3.712112 0.993660 0.000000 5.074606 4.162426 3.530445 0.000000 5.675351 4.694758 4.103051 0.961960 0.000000 3.508638 0.963597 1.559974 4.369221 4.719431 0.000000 4.338242 3.990957 3.558741 0.973958 1.542021 4.225828 0.000000 0.991217 2.526774 2.991278 4.091747 4.701450 2.988980 3.385048 0.000000 1.678435 1.498445 2.054646 3.967568 4.571811 2.039518 3.464297 1.029681 0.000000 4.964446 2.653959 1.668221 2.702880 3.280936 3.029138 3.160865 4.093802 3.379850 0.000000 5.491874 3.313561 2.340169 3.170973 3.830433 3.825147 3.694700 4.663250 3.996875 0.961160 0.000000 4.911371 3.087507 2.210985 1.722231 2.340989 3.401835 2.272224 3.959631 3.442676 0.986234 1.565602 0.000000 1.693283 4.581008 5.328200 6.648845 7.199196 4.905018 5.835762 2.647602 3.316928 6.649594 7.160040 6.599474 0.000000 2.396402 4.920452 5.767320 7.401504 7.916790 5.147085 6.619923 3.355540 3.844255 7.211521 7.748082 7.244567 0.962036 0.000000 2.026640 4.937583 5.641222 6.512711 6.972136 5.154984 5.636034 2.789251 3.590972 6.870837 7.447770 6.695064 0.968943 1.552348 0.000000 2.133400 3.419027 3.743241 3.677704 4.037999 3.541371 2.818172 1.546633 2.176370 4.543604 5.247653 4.121013 3.303153 4.010322 2.955649 0.000000 2.965325 3.156279 3.503713 3.693093 3.808212 2.900016 3.052332 2.364275 2.441984 4.346967 5.207526 3.987319 4.123293 4.608765 3.799628 1.384823 0.000000 3.123211 4.047303 4.037679 2.759923 3.170095 4.292488 1.792239 2.369095 2.938771 4.324046 4.912019 3.661644 4.352764 5.177769 4.003016 1.398778 2.296198 0.000000 2.368702 4.545382 5.015758 4.936666 5.236100 4.631466 4.014730 2.352790 3.196177 5.919502 6.596466 5.503264 2.752332 3.431117 2.055872 1.393544 2.318445 2.309446 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.6968,.9964,-.6098;-.9212,2.1511,.5096;-1.8204,1.8712,.1926;-2.7209,-1.4915,-.3952;-2.9924,-2.0584,.333;-.9344,2.0347,1.466;-1.7598,-1.6221,-.4844;.7955,.598,-.503;.1201,1.2622,-.0995;-3.2537,1.1555,-.2729;-3.7607,1.4338,-1.0405;-3.1386,.1784,-.3418;3.3836,1.1282,-.6769;3.9334,1.7422,-.1806;3.5562,.2431,-.3225;.8326,-.7694,.2187;.3203,-.5797,1.4912;.0319,-1.6446,-.5225;2.1668,-1.1717,.2204; 1.4808559 0.6854369 0.5411479 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.49D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071005083205 -707.106254195822 -0.035249112617 -707.106439726401 -0.000185530579 -707.106696108989 -0.000256382588 -707.106712196669 -0.000016087680 -707.106713228955 -0.000001032286 -707.106713309884 -0.000000080929 -707.106713321204 -0.000000011320 -707.106713321301 -0.000000000096 -707.106713321336 -0.000000000035 -707.106713321 10 7.048253187131e+02 -2.778745854505e+03 8.168967700152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT850.200S Fri Apr 21 22:47:09 2023 -24.64898 -24.64817 -24.63970 -19.17798 -19.16783 -19.15072 -19.14055 -19.13831 -6.86092 -1.20355 -1.16318 -1.15713 -1.07779 -1.05410 -1.04093 -1.03113 -1.01780 -0.60791 -0.59185 -0.57467 -0.56247 -0.55469 -0.55072 -0.52744 -0.50692 -0.49862 -0.45452 -0.44099 -0.43038 -0.42533 -0.41438 -0.40919 -0.39703 -0.39340 -0.38304 -0.37187 -0.36894 -0.35843 -0.35086 -0.33714 -0.33566 -0.01732 -0.00234 0.02458 0.03570 0.05273 0.05410 0.08522 0.09126 0.10953 0.11490 0.11924 0.13106 0.13258 0.13832 0.14512 0.15729 0.16502 0.17144 0.17426 0.18441 0.18639 0.19688 0.20726 0.21802 0.22405 0.23951 0.24095 0.24232 0.24703 0.26108 0.26958 0.27436 0.27598 0.29037 0.29543 0.30310 0.30553 0.31173 0.32653 0.32731 0.34944 0.35944 0.37218 0.37417 0.38469 0.38694 0.41000 0.42305 0.43531 0.44228 0.45253 0.45983 0.46720 0.47892 0.48702 0.49906 0.50472 0.51537 0.53245 0.55014 0.56552 0.56997 0.58302 0.60297 0.61706 0.62680 0.63435 0.65250 0.66098 0.67911 0.68227 0.70165 0.70640 0.73650 0.74992 0.75767 0.76802 0.78983 0.80389 0.82110 0.82779 0.83906 0.84614 0.86109 0.87902 0.89370 0.90192 0.91588 0.93354 0.93769 0.94959 0.97341 0.98088 0.99288 1.00470 1.00975 1.01962 1.02713 1.03525 1.04099 1.06000 1.07169 1.08281 1.10204 1.10520 1.12178 1.12715 1.13221 1.14336 1.16031 1.16973 1.18539 1.19328 1.21795 1.21978 1.22529 1.24447 1.24849 1.26125 1.28839 1.29162 1.30097 1.30786 1.31142 1.33297 1.34137 1.34359 1.36619 1.36912 1.37599 1.38698 1.40024 1.41649 1.42191 1.42614 1.44661 1.47306 1.47606 1.49545 1.51139 1.52121 1.52763 1.53533 1.55173 1.56840 1.58979 1.59137 1.60347 1.63092 1.64061 1.65944 1.68068 1.70110 1.71819 1.73504 1.75576 1.77077 1.78418 1.80243 1.85155 1.87556 1.89796 1.94785 1.96368 2.00870 2.01529 2.04886 2.13360 2.16958 2.17695 2.19501 2.23903 2.29100 2.30844 2.37695 2.37981 2.50144 2.54794 2.58785 2.59051 2.66597 2.67696 2.69028 2.70345 2.72798 2.74919 2.76492 2.76842 2.82630 2.83756 2.89042 2.98168 3.00351 3.08429 3.09813 3.14759 3.15601 3.16702 3.18416 3.23181 3.26275 3.29410 3.30211 3.33379 3.33820 3.35101 3.35273 3.37192 3.39341 3.40247 3.42426 3.42994 3.45642 3.48847 3.50285 3.51760 3.52967 3.56027 3.62594 3.65769 3.68230 3.70892 3.73322 3.76856 3.80210 3.92901 3.98614 3.99463 4.00599 4.03809 4.06092 4.12713 4.13842 4.18081 4.19616 4.23510 4.25188 4.26983 4.28014 4.30716 4.40803 4.55511 4.61463 4.62606 4.62725 4.63249 4.65086 4.66879 4.68061 4.69421 4.71459 4.73100 4.73926 4.75135 4.76605 4.78303 4.81563 4.82973 4.84058 4.86192 4.89761 4.92111 4.94392 4.94971 4.97307 4.98155 5.01544 5.06587 5.08062 5.09425 5.10422 5.11608 5.13434 5.13762 5.15392 5.16595 5.17942 5.20482 5.22136 5.24114 5.25045 5.26105 5.26994 5.31161 5.34783 5.37952 5.38582 5.40206 5.42024 5.44459 5.46118 5.48536 5.49492 5.52666 5.53305 5.54065 5.56859 5.58598 5.59733 5.60913 5.67166 5.67668 5.69884 5.73570 5.75386 5.77991 5.79010 5.80083 5.86178 5.89131 6.08873 6.36752 6.44646 6.48720 6.49005 6.55853 6.56728 6.64492 6.65291 6.65456 6.66108 6.67342 6.72273 6.73141 6.75228 6.78313 6.80790 6.88462 6.88743 6.91833 6.93465 6.94900 6.95877 6.99058 6.99750 7.00630 7.02900 7.03519 7.04951 7.06950 7.15007 7.17130 7.24896 7.33022 7.35258 7.45051 7.46087 7.47986 7.64160 8.00758 8.01661 14.31922 14.36210 14.36800 14.37213 14.39580 14.40272 14.40761 14.41370 14.42099 14.42847 14.44565 14.44851 14.46875 14.48263 14.55278 14.63861 14.64962 14.65219 14.66298 14.77940 14.92587 15.02601 15.03970 15.05075 15.07186 16.00549 19.33246 19.34675 19.36237 19.37114 19.38239 19.38966 19.39548 19.42056 19.45526 19.46777 19.47451 19.56814 19.58665 19.60777 19.62740 49.96969 49.99307 50.01097 50.01944 50.09382 66.98962 67.07185 67.08409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.477955 -0.732779 0.492360 -0.629246 0.234544 0.240645 0.363859 -1.007538 0.662811 -0.704753 0.235824 0.466503 -0.558546 0.228749 0.316383 1.146342 -0.404990 -0.382861 -0.445263 -0.00000 0.0670 2.7564 0.6666 2.8366 -38.0172 -52.9153 -55.3732 7.6975 2.7891 -0.5572 10.7514 -4.1467 -6.6046 7.6975 2.7891 -0.5572 34.6546 -9.0556 4.2139 -1.0141 22.1708 3.1199 -12.9543 7.7042 9.0804 19.0337 -1171.7799 -613.9856 -180.2922 80.4162 94.4217 52.2092 -14.0944 7.6267 12.6961 -271.2797 -276.6580 -119.1488 -37.0646 -3.0783 -23.9806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1067133 RMSD=2.357e-09 Dipole=0.6779018,0.850987,0.2485557 Quadrupole=9.8077393,-4.6039398,-5.2037995,-3.3330083,-1.3235534,-0.940168 PG=C01 [X(B1F3H10O5)] 0 1.8780550012 -0.0536453556 -0.8587555327 0 0.5974220788 2.2337775301 0.7437703924 0 -0.3390475313 2.5371266116 0.6082589283 0 -3.066260139 0.3294681117 0.2176264531 0 -3.4889114424 -0.0648496695 0.9865516682 0 0.6756818842 2.0426156662 1.6849675611 0 -2.3779753886 -0.3029693813 -0.0560172841 0 0.9413161117 0.107747303 -0.57771332 0 0.836989411 0.9875126004 -0.0529537445 0 -1.9779215066 2.7942175758 0.4323067405 0 -2.3542963982 3.3878677176 -0.2232462009 0 -2.4494218417 1.9323485444 0.3455453891 0 3.3050231517 -0.8758125359 -1.2524704855 0 4.1773525179 -0.7287210963 -0.874423327 0 3.0005623251 -1.7392845786 -0.9353413516 0 0.3137266916 -1.1172857033 0.1276230096 0 0.2131280037 -0.8125457708 1.4747487829 0 -0.9489807937 -1.3137832876 -0.4411813434 0 1.1643848353 -2.1909552594 -0.1284616245