Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-BF3/ CONF18 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6002,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.1799,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4097;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.891,-.5753,1.3619;.0559,-.7984,-.3518;-.8583,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070914/Gau-4609.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070914/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF18/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/ CONF18 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 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0183 1.5366 0.9867 0.9605 1.5403 1.7197 0.9641 0.9617 1.7283 1.0175 1.5328 0.9588 0.9855 0.9668 0.959 1.3714 1.3883 1.3984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 2 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 3 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 13 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.5285 102.5893 109.2584 163.6013 103.4173 102.8365 102.829 110.1091 114.7028 113.7605 118.2273 104.1687 107.1034 99.8689 118.1836 105.382 107.1674 106.8359 108.361 112.6821 111.3489 110.2055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 8 2 4 8 2 4 1 9 12 1 9 12 10 8 10 10 8 10 5 14 6 5 14 6 -1 -1 -1 -2 -2 -2 172.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8157 169.3953 179.2327 176.1286 170.1134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 5 5 7 7 9 9 16 16 6 9 2 2 1 1 1 9 9 9 3 2 2 2 2 4 4 4 4 8 8 8 8 2 2 3 3 8 8 8 8 8 8 13 8 8 8 8 10 10 10 10 10 10 10 10 3 3 13 13 16 16 16 16 16 16 14 1 16 1 16 1 11 1 11 11 12 11 12 13 13 14 15 17 18 19 17 18 19 15 -175.6722 54.6549 73.8633 -55.8096 28.5935 -94.8322 -77.0489 159.5254 5.9371 -110.9953 133.1582 16.2259 91.505 -22.8766 11.5575 -101.9375 46.4559 167.4637 -73.8088 174.4803 -64.5119 54.2156 -123.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 560.6757244665 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= 2.45D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00078 0.00176 0.00326 0.00377 0.00492 0.00928 0.01122 0.01748 0.02324 0.02506 0.03240 0.03393 0.04288 0.04939 0.05964 0.06764 0.07305 0.07812 0.08043 0.08978 0.09515 0.10316 0.11022 0.11764 0.12446 0.13095 0.13450 0.15464 0.16986 0.17931 0.22276 0.24541 0.25291 0.26225 0.32051 0.39297 0.43004 0.43794 0.45204 0.48903 0.50211 0.50381 0.54644 0.54949 0.55164 0.55379 0.55837 0.56242 1.11348 1.56994 -4.02677759e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.90752 3.00103 1.86107 1.81934 2.99230 3.29663 1.83747 1.82037 3.27742 1.91150 2.90339 1.81639 1.86672 1.83654 1.81563 2.59369 2.63782 2.67458 1.84922 1.82641 1.98533 2.78726 1.82743 1.76689 1.95140 1.91773 1.96539 1.96120 2.18354 1.84912 1.88290 1.79378 2.33983 1.87307 1.87534 1.86157 1.87413 1.98631 1.93741 1.92345 2.97704 3.03669 2.92631 3.15591 3.10885 2.94418 3.12601 0.92364 1.13921 -1.06316 0.25909 -2.06677 -1.63163 2.32569 0.33542 -1.82984 2.48769 0.32242 1.92610 -0.17717 -0.20445 -2.47528 0.89323 3.02941 -1.19206 3.07013 -1.07688 0.98483 -2.52814 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -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 0.00000 0.00000 -0.00000 0.00003 -0.00020 -0.00001 0.00001 -0.00016 -0.00003 0.00002 0.00000 -0.00018 0.00004 -0.00002 0.00000 0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00027 -0.00013 -0.00001 -0.00016 -0.00021 0.00004 -0.00004 -0.00002 0.00017 -0.00000 -0.00000 0.00023 0.00053 0.00006 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00005 0.00002 0.00020 0.00042 0.00044 0.00057 0.00060 -0.00005 -0.00027 0.00007 -0.00015 0.00023 0.00009 0.00020 0.00006 -0.00103 -0.00070 0.00046 -0.00058 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00005 -0.00097 -0.00002 -0.00000 -0.00002 0.00001 0.00006 0.00015 -0.00000 0.00001 0.00014 -0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00001 -0.00006 -0.00000 -0.00006 -0.00027 0.00006 -0.00004 0.00006 -0.00015 0.00007 -0.00006 0.00001 0.00012 -0.00005 0.00003 0.00011 -0.00013 0.00005 -0.00003 -0.00000 0.00001 -0.00002 0.00000 0.00003 0.00005 0.00001 0.00002 0.00001 -0.00004 -0.00010 -0.00016 -0.00011 0.00001 0.00006 0.00028 0.00013 0.00035 0.00020 0.00004 -0.00006 0.00006 -0.00003 -0.00014 0.00020 -0.00023 -0.00033 -0.00006 -0.00010 -0.00005 -0.00001 -0.00005 -0.00000 0.00005 0.00002 -0.00021 -0.00002 0.00001 -0.00009 0.00013 0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00008 0.00001 -0.00004 -0.00003 -0.00009 -0.00054 -0.00007 -0.00005 -0.00009 -0.00036 0.00010 -0.00009 -0.00002 0.00029 -0.00005 0.00002 0.00034 0.00040 0.00011 -0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00004 -0.00001 0.00005 -0.00003 0.00010 0.00026 0.00033 0.00058 0.00066 0.00023 -0.00014 0.00042 0.00005 0.00026 0.00003 0.00026 0.00003 -0.00117 -0.00050 0.00022 -0.00091 -0.00014 -0.00016 -0.00011 -0.00009 -0.00011 -0.00006 -0.00092 1.90754 3.00082 1.86105 1.81936 2.99220 3.29676 1.83749 1.82038 3.27738 1.91153 2.90339 1.81640 1.86674 1.83654 1.81563 2.59377 2.63783 2.67454 1.84920 1.82632 1.98479 2.78719 1.82738 1.76680 1.95103 1.91784 1.96529 1.96118 2.18383 1.84907 1.88293 1.79412 2.34022 1.87318 1.87532 1.86161 1.87414 1.98628 1.93739 1.92347 2.97708 3.03673 2.92630 3.15596 3.10883 2.94428 3.12628 0.92398 1.13979 -1.06251 0.25933 -2.06692 -1.63121 2.32574 0.33569 -1.82981 2.48795 0.32245 1.92493 -0.17767 -0.20423 -2.47619 0.89310 3.02925 -1.19217 3.07004 -1.07699 0.98477 -2.52906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001479 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.006980e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0094 1.5881 0.9848 0.9628 1.5835 1.7445 0.9723 0.9633 1.7343 1.0115 1.5364 0.9612 0.9878 0.9719 0.9608 1.3725 1.3959 1.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 2 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 3 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 13 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.9528 104.6457 113.751 159.6981 104.7042 101.2351 111.8069 109.8781 112.6085 112.3683 125.1075 105.9467 107.8823 102.7759 134.0621 107.3192 107.4491 106.6603 107.3796 113.8071 111.0055 110.2055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 8 2 4 8 2 1 9 12 1 9 10 8 10 10 8 5 14 6 5 14 -1 -1 -1 -2 -2 170.5717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9896 167.6652 180.8201 178.1243 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 5 5 7 7 9 9 16 16 6 9 2 2 1 1 1 9 9 9 2 2 2 2 4 4 4 4 8 8 8 8 2 2 3 3 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 3 13 13 16 16 16 16 16 16 1 16 1 16 1 11 1 11 11 12 11 12 13 13 14 15 17 18 19 17 18 19 179.1074 52.9208 65.2719 -60.9147 14.845 -118.4175 -93.4853 133.2522 19.2183 -104.8421 142.5339 18.4735 110.3572 -10.1512 -11.7143 -141.8233 51.1786 173.5723 -68.3003 175.9055 -61.7008 56.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181830428 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6003,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.18,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4096;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.8909,-.5753,1.3619;.0559,-.7984,-.3518;-.8584,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; 0.000000 3.098494 0.000000 3.670527 0.986698 0.000000 3.218217 5.496955 6.068265 0.000000 3.085301 4.920224 5.418329 0.964095 0.000000 3.438846 0.960466 1.550320 5.297611 4.641036 0.000000 3.424713 5.933543 6.406305 0.961744 1.511533 5.835928 0.000000 1.018270 2.553939 2.904639 3.780918 3.422400 2.996995 3.909598 0.000000 1.668732 1.540262 2.002120 4.371187 3.905553 2.066587 4.661670 1.017519 0.000000 1.536572 4.267455 5.003339 2.694471 2.991220 4.444442 3.037358 2.549674 3.060966 0.000000 2.161929 4.307198 5.160334 3.186806 3.476844 4.412803 3.718408 3.127931 3.375903 0.958789 0.000000 2.018289 4.686789 5.386357 1.728348 2.158023 4.702968 2.156457 2.907972 3.481802 0.985462 1.564022 0.000000 4.699526 2.680799 1.719728 6.928020 6.203349 3.080361 7.082960 3.734888 3.159818 6.183507 6.527852 6.478020 0.000000 4.234466 2.912907 2.112346 6.358074 5.656421 3.336479 6.407801 3.223797 2.894887 5.752286 6.221924 5.988365 0.966765 0.000000 5.373108 3.258679 2.331292 7.274828 6.471143 3.411412 7.447092 4.418261 3.849495 6.823241 7.159659 7.016328 0.958981 1.531704 0.000000 2.165853 3.397829 3.469371 3.481931 2.915119 3.583665 3.410442 1.532803 2.154448 3.410914 4.131355 3.338054 3.762014 3.016721 4.206454 0.000000 2.546935 4.652062 4.783349 3.106474 2.829777 4.864623 2.675529 2.339019 3.244099 3.375201 4.267360 3.147824 5.004881 4.173328 5.461159 1.371362 0.000000 3.254719 3.547248 3.223010 4.831542 4.202242 3.851635 4.692971 2.347256 2.658276 4.664733 5.351589 4.699783 2.869998 1.962224 3.268061 1.388324 2.297048 0.000000 2.772517 3.458953 3.634664 3.063659 2.217236 3.254291 3.251811 2.378071 2.619761 3.703087 4.246267 3.377020 4.094563 3.533155 4.296333 1.398350 2.287410 2.285579 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:-.8457,1.0197,-.8523;1.836,1.9181,.4135;2.622,1.3307,.3103;-3.2246,-.1552,.9691;-2.4006,-.3726,1.4199;1.6358,1.9171,1.3529;-3.3764,-.917,.402;.0508,.5413,-.7865;.7378,1.1453,-.3408;-2.2497,1.6407,-.7872;-2.3324,2.5429,-.4732;-2.738,1.0669,-.1521;3.6427,-.0309,.0621;2.9922,-.669,-.2609;4.0433,-.4427,.83;-.0171,-.8665,-.1841;-1.0591,-1.5175,-.7931;1.2088,-1.4694,-.4317;-.2269,-.7466,1.1932; 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1.6175351 0.7045124 0.5967126 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= 2.35D-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 1.75469444e-01 1.01370728e+00 1.17232062e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.003182582 -0.002386607 0.000442846 0.000376871 0.001745854 -0.001345749 0.001379367 0.000044914 0.001051630 -0.000915721 0.003036488 -0.000898388 0.004377236 -0.002217170 0.002906587 -0.000568154 0.000266540 0.003114691 -0.000694798 -0.003212335 -0.002405507 0.000099138 0.002878347 -0.001350644 -0.002214593 -0.001977179 -0.001473564 0.000411014 -0.000032330 -0.001874950 -0.001396480 0.003414741 0.000732359 -0.002144216 -0.000691409 0.001373086 0.000597662 0.003664178 -0.000598073 -0.003528217 -0.004088855 -0.002733588 0.002100670 -0.002288210 0.002289300 0.001452658 0.001241921 -0.002297594 -0.006756310 -0.001214438 -0.003910642 0.008896594 -0.000205023 0.000264332 -0.004655303 0.002020573 0.006713866 0.008896594 0.002737373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068895802621 -707.068897147270 -0.000001344649 -707.068897153995 -0.000000006725 -707.068897161817 -0.000000007823 -707.068897162825 -0.000000001008 -707.068897162868 -0.000000000043 -707.068897163 6 7.049445512886e+02 -2.800372862605e+03 8.274614455805e+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) PT8799.300S Fri Apr 21 22:32:50 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 0.539418 -0.671700 0.422208 -0.509372 0.275921 0.268739 0.259101 -0.877963 0.539952 -0.664766 0.274449 0.388078 -0.584906 0.311441 0.273995 0.856547 -0.351529 -0.371809 -0.377803 -0.00000 -24.65594 -24.65385 -24.64446 -19.18279 -19.15737 -19.15293 -19.15106 -19.14781 -6.87459 -1.21138 -1.17009 -1.16405 -1.08294 -1.05053 -1.04562 -1.03537 -1.03095 -0.60791 -0.59862 -0.57716 -0.56813 -0.56131 -0.55727 -0.53379 -0.51346 -0.50369 -0.45533 -0.44344 -0.43670 -0.42387 -0.41418 -0.41154 -0.40992 -0.39428 -0.38939 -0.37783 -0.37638 -0.35560 -0.34982 -0.34273 -0.34121 -0.01887 0.00055 0.02283 0.03181 0.05208 0.06199 0.08868 0.09970 0.10964 0.11346 0.12459 0.13445 0.13842 0.14729 0.15113 0.15659 0.16722 0.17304 0.18434 0.19059 0.19341 0.20544 0.21329 0.21536 0.22871 0.24423 0.24628 0.25507 0.26396 0.26634 0.27461 0.27775 0.28621 0.28981 0.29848 0.31122 0.31592 0.32647 0.33454 0.34375 0.35183 0.36866 0.37032 0.38669 0.40578 0.42380 0.46360 0.46924 0.48488 0.49024 0.49456 0.50795 0.51673 0.52167 0.54197 0.54630 0.56030 0.56366 0.57274 0.60808 0.63056 0.64808 0.65958 0.75391 0.89121 0.91871 0.93894 0.94577 0.95839 0.97661 0.98143 0.98820 1.00912 1.01041 1.01150 1.03226 1.06515 1.07076 1.07712 1.09121 1.15573 1.21623 1.22605 1.23544 1.24490 1.27127 1.27813 1.30580 1.31116 1.33409 1.34696 1.35281 1.36225 1.38440 1.38920 1.39730 1.40192 1.42194 1.42285 1.44011 1.44527 1.45579 1.47547 1.49379 1.52882 1.55176 1.57184 1.58954 1.60525 1.62702 1.67107 1.67755 1.70823 1.73236 1.76215 1.78141 1.83835 1.95596 1.96968 1.99448 2.00161 2.00891 2.01371 2.03519 2.09763 2.17755 2.23978 2.25205 2.25944 2.28544 2.31011 2.32514 2.38090 2.41628 2.43312 2.46735 2.57472 2.58783 2.65605 2.66930 2.68295 2.70933 2.79681 2.82089 3.07165 3.07516 3.09781 3.10029 3.13199 3.14921 3.17908 3.18195 3.23828 3.25867 3.27463 3.28463 3.29723 3.30302 3.41065 3.62897 3.65741 3.69573 3.71134 3.72606 3.77236 3.78837 3.79934 3.81596 3.83481 3.84499 3.86881 3.87132 3.87441 3.88100 3.89217 3.91001 3.95946 3.97942 4.07717 4.24791 4.26693 4.37814 4.63865 4.65987 4.93448 4.95299 4.98389 4.99013 5.07160 5.31753 5.34836 5.35648 5.37429 5.47040 5.59561 5.60583 5.63681 5.64487 5.72609 6.29257 6.31837 6.35839 6.37918 6.43882 6.44886 6.51458 6.58860 6.67617 14.53999 49.84764 49.85165 49.87906 49.89305 49.93754 66.82065 66.83333 66.84600 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 0.528735 -0.664264 0.406928 -0.548711 0.284965 0.270911 0.259660 -0.830715 0.536944 -0.672976 0.280093 0.393821 -0.620913 0.308059 0.293539 0.851926 -0.328928 -0.373068 -0.376004 -0.00000 2.41573980e-01 8.99498632e-01 9.86767881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6140 2.2863 2.5081 3.4489 -41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262 8.4766 -0.6773 -7.7993 -4.7759 6.8433 0.2262 30.7985 12.2232 5.7823 -21.5028 -23.8070 19.5557 16.0668 4.1624 9.1305 7.5399 -1127.1160 -466.8561 -233.3538 -51.9057 128.1197 -66.1540 -2.5859 15.7944 15.3509 -255.6271 -302.4994 -110.4959 -13.1998 11.5986 13.7663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0688972 9.418E-9 1.348E-5 4.4413813,-0.7019044,-3.7394769,-4.7098192,5.9915965,0.3703796 C01 [X(B1F3H10O5)] 0.0488196 0.6778334 1.1744467 0.000007474 -0.000017773 -0.000002660 0.000041684 0.000014319 0.000001314 -0.000018682 0.000008396 0.000005587 0.000007895 0.000000644 0.000012909 -0.000006059 -0.000008382 -0.000000121 -0.000014809 -0.000009498 -0.000005283 0.000002745 -0.000000810 -0.000004298 -0.000002150 0.000023969 0.000002467 -0.000010853 -0.000013464 -0.000002144 -0.000006204 -0.000001257 0.000012900 -0.000002090 0.000001084 -0.000001909 0.000004624 0.000015786 -0.000014350 -0.000004718 -0.000020477 -0.000001305 0.000004538 0.000000951 -0.000005037 0.000002768 0.000006446 -0.000003324 -0.000012576 0.000011923 0.000053561 -0.000014654 -0.000007921 -0.000017407 0.000012602 -0.000004454 -0.000003833 0.000008464 0.000000517 -0.000027068 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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-BF3/ CONF18 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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; Optimization 5H2O-BF3/ CONF18 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/CONF18/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 10 3 6 9 13 5 7 12 9 16 11 12 14 15 17 18 19 1.0094 1.5881 0.9848 0.9628 1.5835 1.7445 0.9723 0.9633 1.7343 1.0115 1.5364 0.9612 0.9878 0.9719 0.9608 1.3725 1.3959 1.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 2 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 3 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 13 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.9528 104.6457 113.751 159.6981 104.7042 101.2351 111.8069 109.8781 112.6085 112.3683 125.1075 105.9467 107.8823 102.7759 134.0621 107.3192 107.4491 106.6603 107.3796 113.8071 111.0055 110.2055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 8 2 4 8 2 4 1 9 12 1 9 12 10 8 10 10 8 10 5 14 6 5 14 6 -1 -1 -1 -2 -2 -2 170.5717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9896 167.6652 180.8201 178.1243 168.689 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 5 5 7 7 9 9 16 16 6 9 2 2 1 1 1 9 9 9 3 2 2 2 2 4 4 4 4 8 8 8 8 2 2 3 3 8 8 8 8 8 8 13 8 8 8 8 10 10 10 10 10 10 10 10 3 3 13 13 16 16 16 16 16 16 14 1 16 1 16 1 11 1 11 11 12 11 12 13 13 14 15 17 18 19 17 18 19 15 179.1074 52.9208 65.2719 -60.9147 14.845 -118.4175 -93.4853 133.2522 19.2183 -104.8421 142.5339 18.4735 110.3572 -10.1512 -11.7143 -141.8233 51.1786 173.5723 -68.3003 175.9055 -61.7008 56.4266 -144.852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00058 0.00070 0.00152 0.00239 0.00310 0.00659 0.00825 0.01079 0.01499 0.01581 0.01743 0.01913 0.02113 0.02231 0.02470 0.02708 0.03038 0.03474 0.03517 0.03825 0.04735 0.05376 0.06258 0.06851 0.07750 0.08495 0.08825 0.09656 0.10410 0.11163 0.13000 0.13647 0.18962 0.20115 0.28478 0.31360 0.33933 0.37694 0.38683 0.41156 0.45332 0.46340 0.49299 0.49508 0.53635 0.53760 0.54314 0.54544 0.89794 1.06937 Angle between quadratic step and forces= 75.33 degrees. 1 2 3 0.00157663 0.00000286 0.00000000 0.00000245 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.90752 3.00103 1.86107 1.81934 2.99230 3.29663 1.83747 1.82037 3.27742 1.91150 2.90339 1.81639 1.86672 1.83654 1.81563 2.59369 2.63782 2.67458 1.84922 1.82641 1.98533 2.78726 1.82743 1.76689 1.95140 1.91773 1.96539 1.96120 2.18354 1.84912 1.88290 1.79378 2.33983 1.87307 1.87534 1.86157 1.87413 1.98631 1.93741 1.92345 2.97704 3.03669 2.92631 3.15591 3.10885 2.94418 3.12601 0.92364 1.13921 -1.06316 0.25909 -2.06677 -1.63163 2.32569 0.33542 -1.82984 2.48769 0.32242 1.92610 -0.17717 -0.20445 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00029 -0.00009 0.00003 0.00036 0.00045 -0.00004 0.00003 0.00072 -0.00003 0.00010 -0.00001 -0.00007 -0.00004 -0.00003 0.00015 0.00001 -0.00021 -0.00011 -0.00032 -0.00161 -0.00038 -0.00024 0.00032 -0.00124 0.00005 -0.00009 -0.00008 0.00065 0.00003 0.00011 0.00094 0.00177 0.00028 -0.00008 0.00000 0.00003 -0.00007 0.00003 0.00010 0.00001 0.00005 -0.00006 -0.00007 -0.00047 -0.00052 0.00068 0.00099 0.00176 0.00207 0.00151 0.00052 0.00202 0.00102 0.00033 -0.00037 0.00019 -0.00051 -0.00201 0.00003 -0.00103 -0.00486 -0.00037 -0.00050 -0.00037 -0.00044 -0.00057 -0.00045 -0.00342 -0.00009 0.00029 -0.00009 0.00003 0.00036 0.00045 -0.00004 0.00003 0.00072 -0.00003 0.00010 -0.00001 -0.00007 -0.00004 -0.00003 0.00015 0.00001 -0.00021 -0.00011 -0.00032 -0.00161 -0.00038 -0.00024 0.00032 -0.00124 0.00005 -0.00009 -0.00008 0.00065 0.00003 0.00011 0.00093 0.00177 0.00028 -0.00008 0.00000 0.00003 -0.00007 0.00003 0.00010 0.00001 0.00005 -0.00006 -0.00007 -0.00047 -0.00052 0.00068 0.00099 0.00176 0.00207 0.00151 0.00052 0.00202 0.00102 0.00033 -0.00037 0.00019 -0.00051 -0.00201 0.00003 -0.00103 -0.00487 -0.00037 -0.00050 -0.00037 -0.00044 -0.00057 -0.00045 -0.00342 1.90743 3.00131 1.86098 1.81937 2.99266 3.29708 1.83743 1.82039 3.27814 1.91148 2.90349 1.81638 1.86664 1.83650 1.81561 2.59384 2.63783 2.67437 1.84912 1.82609 1.98372 2.78688 1.82719 1.76721 1.95016 1.91778 1.96530 1.96111 2.18419 1.84915 1.88301 1.79471 2.34159 1.87335 1.87526 1.86158 1.87416 1.98624 1.93744 1.92354 2.97705 3.03674 2.92625 3.15584 3.10839 2.94366 3.12669 0.92464 1.14097 -1.06109 0.26060 -2.06626 -1.62961 2.32671 0.33576 -1.83021 2.48788 0.32191 1.92408 -0.17714 -0.20548 -2.48015 0.89286 3.02891 -1.19244 3.06969 -1.07746 0.98438 -2.53156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.006320 0.001577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.713225e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 560.9159711113 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) -0.0180025386 0.000000 3.130945 0.000000 3.718308 0.984837 0.000000 3.255680 5.452103 6.002959 0.000000 3.019562 4.828667 5.281236 0.972349 0.000000 3.515315 0.962756 1.554990 5.291019 4.642785 0.000000 3.710080 6.128309 6.600285 0.963296 1.532614 6.048609 0.000000 1.009418 2.591268 2.963981 3.794334 3.319330 3.105574 4.197595 0.000000 1.654225 1.583455 2.065385 4.327184 3.776736 2.159221 4.877665 1.011524 0.000000 1.588074 4.362080 5.103677 2.696092 2.952531 4.545991 3.186502 2.589082 3.105731 0.000000 2.280707 4.568542 5.418745 3.228739 3.570666 4.677016 3.830262 3.261777 3.557019 0.961192 0.000000 2.088008 4.747138 5.444983 1.734337 2.147213 4.782257 2.275327 2.960806 3.511360 0.987825 1.575688 0.000000 4.680693 2.689950 1.744502 6.792300 5.964703 3.152715 7.211848 3.722154 3.164849 6.214697 6.716202 6.470547 0.000000 4.250848 2.948381 2.176611 6.181329 5.342243 3.406990 6.506937 3.256829 2.937821 5.794379 6.406568 5.972518 0.971858 0.000000 5.580130 3.477849 2.509514 7.470080 6.593413 3.783028 7.873170 4.620510 4.073685 7.097342 7.603579 7.291480 0.960792 1.556784 0.000000 2.138198 3.414808 3.501179 3.413930 2.705585 3.705503 3.621221 1.536407 2.136958 3.377262 4.201371 3.312146 3.721758 2.962848 4.439766 0.000000 2.551468 4.681367 4.818157 3.162756 2.714329 4.999664 3.011092 2.347130 3.236550 3.360669 4.305943 3.176674 4.938541 4.103024 5.633084 1.372522 0.000000 3.246117 3.495668 3.183741 4.742970 3.952658 3.894785 4.898484 2.353451 2.620464 4.668164 5.453587 4.692846 2.752676 1.836766 3.352323 1.395874 2.319266 0.000000 2.696562 3.491991 3.687329 2.808745 1.888876 3.396994 3.226649 2.379655 2.607080 3.559610 4.241637 3.206446 4.130619 3.497526 4.716995 1.415326 2.297742 2.305715 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:-.8274,1.0212,-.9015;1.8637,1.9334,.4134;2.6483,1.3392,.3808;-3.1163,-.1851,1.0746;-2.2214,-.4765,1.3191;1.6667,2.0607,1.3471;-3.5295,-.964,.6866;.0679,.5577,-.8505;.7356,1.1508,-.3755;-2.3112,1.5778,-.7997;-2.5476,2.4946,-.6342;-2.7641,1.0206,-.1212;3.6059,-.0928,.1055;2.932,-.7741,-.0567;4.33,-.5132,.5767;-.0256,-.8399,-.2193;-1.0178,-1.523,-.8771;1.2373,-1.421,-.3448;-.3499,-.6657,1.1474; 1.6175351 0.7045124 0.5967126 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= 2.35D-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 -707.068897162863 -707.068897163 1 7.049445496372e+02 -2.800372824622e+03 8.274614092496e+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= 2.74D+01 9.33D-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= 2.40D+00 2.46D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.49D-02 2.18D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.22D-05 1.16D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.49D-07 4.53D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.41D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.06D-13 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.502 -1.023 56.232 1.076 0.142 49.856 71.668 -0.964 66.496 1.973 1.128 62.140 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2156.100S Fri Apr 21 22:37:21 2023 -24.65594 -24.65385 -24.64446 -19.18279 -19.15737 -19.15293 -19.15106 -19.14781 -6.87459 -1.21138 -1.17009 -1.16405 -1.08294 -1.05053 -1.04562 -1.03537 -1.03095 -0.60791 -0.59862 -0.57716 -0.56813 -0.56131 -0.55727 -0.53379 -0.51346 -0.50369 -0.45533 -0.44344 -0.43670 -0.42387 -0.41418 -0.41154 -0.40992 -0.39428 -0.38939 -0.37783 -0.37638 -0.35560 -0.34982 -0.34273 -0.34121 -0.01887 0.00055 0.02283 0.03181 0.05208 0.06199 0.08868 0.09970 0.10964 0.11346 0.12459 0.13445 0.13842 0.14729 0.15113 0.15659 0.16722 0.17304 0.18434 0.19059 0.19341 0.20544 0.21329 0.21536 0.22871 0.24423 0.24628 0.25507 0.26396 0.26634 0.27461 0.27775 0.28621 0.28981 0.29848 0.31122 0.31592 0.32647 0.33454 0.34375 0.35183 0.36866 0.37032 0.38669 0.40578 0.42380 0.46360 0.46924 0.48488 0.49024 0.49456 0.50795 0.51673 0.52167 0.54197 0.54630 0.56030 0.56366 0.57274 0.60808 0.63056 0.64808 0.65958 0.75391 0.89121 0.91871 0.93894 0.94577 0.95839 0.97661 0.98143 0.98820 1.00912 1.01041 1.01150 1.03226 1.06515 1.07076 1.07712 1.09121 1.15573 1.21623 1.22605 1.23544 1.24490 1.27127 1.27813 1.30580 1.31116 1.33409 1.34696 1.35281 1.36225 1.38440 1.38920 1.39730 1.40192 1.42194 1.42285 1.44011 1.44527 1.45579 1.47547 1.49379 1.52882 1.55176 1.57184 1.58954 1.60525 1.62702 1.67107 1.67755 1.70823 1.73236 1.76215 1.78141 1.83835 1.95596 1.96968 1.99448 2.00161 2.00891 2.01371 2.03519 2.09763 2.17755 2.23978 2.25205 2.25944 2.28544 2.31011 2.32514 2.38090 2.41628 2.43312 2.46735 2.57472 2.58783 2.65605 2.66930 2.68295 2.70933 2.79681 2.82089 3.07165 3.07516 3.09781 3.10029 3.13199 3.14921 3.17908 3.18195 3.23828 3.25867 3.27463 3.28463 3.29723 3.30302 3.41065 3.62897 3.65741 3.69573 3.71134 3.72606 3.77236 3.78837 3.79933 3.81596 3.83481 3.84499 3.86881 3.87132 3.87441 3.88100 3.89217 3.91001 3.95946 3.97942 4.07717 4.24791 4.26693 4.37814 4.63865 4.65987 4.93448 4.95299 4.98389 4.99013 5.07160 5.31753 5.34836 5.35648 5.37429 5.47040 5.59561 5.60583 5.63681 5.64487 5.72609 6.29256 6.31837 6.35839 6.37918 6.43882 6.44886 6.51458 6.58860 6.67617 14.53999 49.84764 49.85165 49.87906 49.89305 49.93754 66.82065 66.83333 66.84600 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 0.528735 -0.664264 0.406928 -0.548711 0.284965 0.270911 0.259660 -0.830714 0.536944 -0.672976 0.280093 0.393821 -0.620913 0.308058 0.293539 0.851925 -0.328928 -0.373068 -0.376004 -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 0.013574 -0.004086 0.234965 0.000938 -0.019316 0.851925 -0.328928 -0.373068 -0.376004 -0.00000 2.41574109e-01 8.99499102e-01 9.86767548e-01 6.55015411e+01 -1.02263620e+00 5.62320545e+01 1.07611348e+00 1.42147138e-01 4.98555680e+01 -2.7213 -0.0014 -0.0010 -0.0010 1.1190 4.6901 19.0373 29.3643 50.4103 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 19.0104 29.3610 50.4101 71.4918 78.8015 99.1469 150.8678 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0688972 2.918E-9 1.347E-5 0.1386525 0.1547632 -706.914134 -706.9131898 -706.9746099 4.4413825,-0.7019036,-3.7394789,-4.709816,5.9915961,0.3703798 C01 [X(B1F3H10O5)] 0.0488198 0.677834 1.1744465 1.1057121 -0.3891603 0.086826 -0.3935711 0.4252417 -0.0761741 0.0564827 -0.0768826 0.2963867 -0.9176882 0.022142 -0.149043 -0.0093835 -0.7694603 -0.2194103 -0.2206451 -0.216279 -0.601734 0.6214426 -0.2557831 -0.0437512 -0.2662352 0.5784701 0.0793396 -0.0762243 0.0843299 0.241935 -0.7783137 -0.1167963 0.050929 -0.1262512 -0.6400813 0.1902194 0.0693174 0.1895376 -0.6007619 0.6093248 -0.009254 -0.0183592 0.0066459 0.2454964 -0.025221 0.0151112 -0.04659 0.3139557 0.2961096 0.014269 -0.0004753 0.0121431 0.3299177 0.0802297 0.0274036 0.0441548 0.2307134 0.3637623 0.0495885 0.0011144 0.0134451 0.2264695 -0.0543975 -0.0292297 -0.0388784 0.2860562 -1.126413 -0.002173 -0.2424758 0.0084596 -1.1128344 -0.03118 -0.2849287 0.0063048 -0.6879003 0.7252951 0.2745005 0.3905171 0.2975894 0.407124 0.2431026 0.479233 0.2715743 0.7008503 -0.9466244 -0.0119417 -0.0646136 0.0259337 -0.8036465 0.1913449 -0.0504999 0.2174453 -0.5922116 0.2629721 0.0379524 0.0461155 -0.0048779 0.2758884 -0.0311488 0.0601963 -0.0651995 0.3048204 0.3826455 0.2090091 -0.0660897 0.2278337 0.7181279 -0.2383688 -0.0701885 -0.2475277 0.3772783 -0.8692161 0.0689587 0.0149509 0.0303758 -0.5692266 -0.0942097 0.0238833 -0.0850008 -0.6220717 0.6189079 0.0659325 0.1035326 0.1047207 0.2549592 0.0491999 0.1173956 0.0529663 0.3631986 0.3322378 0.0205708 -0.0325892 0.0716686 0.2137129 0.0351175 -0.0288375 0.0088623 0.3177913 2.0348189 0.0235254 0.0661014 -0.0721036 1.9121603 0.0768759 -0.0767458 0.0108049 1.7088721 -0.7268221 -0.1587434 -0.240147 -0.1306558 -0.5888582 -0.1929189 -0.2195867 -0.1827267 -0.7125499 -1.1975158 0.1834895 -0.078078 0.2293233 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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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; 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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF18 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 41 560.9159711113 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) -0.0180025386 0.000000 3.130945 0.000000 3.718308 0.984837 0.000000 3.255680 5.452103 6.002959 0.000000 3.019562 4.828667 5.281236 0.972349 0.000000 3.515315 0.962756 1.554990 5.291019 4.642785 0.000000 3.710080 6.128309 6.600285 0.963296 1.532614 6.048609 0.000000 1.009418 2.591268 2.963981 3.794334 3.319330 3.105574 4.197595 0.000000 1.654225 1.583455 2.065385 4.327184 3.776736 2.159221 4.877665 1.011524 0.000000 1.588074 4.362080 5.103677 2.696092 2.952531 4.545991 3.186502 2.589082 3.105731 0.000000 2.280707 4.568542 5.418745 3.228739 3.570666 4.677016 3.830262 3.261777 3.557019 0.961192 0.000000 2.088008 4.747138 5.444983 1.734337 2.147213 4.782257 2.275327 2.960806 3.511360 0.987825 1.575688 0.000000 4.680693 2.689950 1.744502 6.792300 5.964703 3.152715 7.211848 3.722154 3.164849 6.214697 6.716202 6.470547 0.000000 4.250848 2.948381 2.176611 6.181329 5.342243 3.406990 6.506937 3.256829 2.937821 5.794379 6.406568 5.972518 0.971858 0.000000 5.580130 3.477849 2.509514 7.470080 6.593413 3.783028 7.873170 4.620510 4.073685 7.097342 7.603579 7.291480 0.960792 1.556784 0.000000 2.138198 3.414808 3.501179 3.413930 2.705585 3.705503 3.621221 1.536407 2.136958 3.377262 4.201371 3.312146 3.721758 2.962848 4.439766 0.000000 2.551468 4.681367 4.818157 3.162756 2.714329 4.999664 3.011092 2.347130 3.236550 3.360669 4.305943 3.176674 4.938541 4.103024 5.633084 1.372522 0.000000 3.246117 3.495668 3.183741 4.742970 3.952658 3.894785 4.898484 2.353451 2.620464 4.668164 5.453587 4.692846 2.752676 1.836766 3.352323 1.395874 2.319266 0.000000 2.696562 3.491991 3.687329 2.808745 1.888876 3.396994 3.226649 2.379655 2.607080 3.559610 4.241637 3.206446 4.130619 3.497526 4.716995 1.415326 2.297742 2.305715 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:-.8274,1.0212,-.9015;1.8637,1.9334,.4134;2.6483,1.3392,.3808;-3.1163,-.1851,1.0746;-2.2214,-.4765,1.3191;1.6667,2.0607,1.3471;-3.5295,-.964,.6866;.0679,.5577,-.8505;.7356,1.1508,-.3755;-2.3112,1.5778,-.7997;-2.5476,2.4946,-.6342;-2.7641,1.0206,-.1212;3.6059,-.0928,.1055;2.932,-.7741,-.0567;4.33,-.5132,.5767;-.0256,-.8399,-.2193;-1.0178,-1.523,-.8771;1.2373,-1.421,-.3448;-.3499,-.6657,1.1474; 1.6175351 0.7045124 0.5967126 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= 2.35D-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 -707.068897162846 -707.068897163 1 7.049445518982e+02 -2.800372825751e+03 8.274614081170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33.100S Fri Apr 21 22:37:25 2023 -24.65594 -24.65385 -24.64446 -19.18279 -19.15737 -19.15293 -19.15106 -19.14781 -6.87459 -1.21138 -1.17009 -1.16405 -1.08294 -1.05053 -1.04562 -1.03537 -1.03095 -0.60791 -0.59862 -0.57716 -0.56813 -0.56131 -0.55727 -0.53379 -0.51346 -0.50369 -0.45533 -0.44344 -0.43670 -0.42387 -0.41418 -0.41154 -0.40992 -0.39428 -0.38939 -0.37783 -0.37638 -0.35560 -0.34982 -0.34273 -0.34121 -0.01887 0.00055 0.02283 0.03181 0.05208 0.06199 0.08868 0.09970 0.10964 0.11346 0.12459 0.13445 0.13842 0.14729 0.15113 0.15659 0.16722 0.17304 0.18434 0.19059 0.19341 0.20544 0.21329 0.21536 0.22871 0.24423 0.24628 0.25507 0.26396 0.26634 0.27461 0.27775 0.28621 0.28981 0.29848 0.31122 0.31592 0.32647 0.33454 0.34375 0.35183 0.36866 0.37032 0.38669 0.40578 0.42380 0.46360 0.46924 0.48488 0.49024 0.49456 0.50795 0.51673 0.52167 0.54197 0.54630 0.56030 0.56366 0.57274 0.60808 0.63056 0.64808 0.65958 0.75391 0.89121 0.91871 0.93894 0.94577 0.95839 0.97661 0.98143 0.98820 1.00912 1.01041 1.01150 1.03226 1.06515 1.07076 1.07712 1.09121 1.15573 1.21623 1.22605 1.23544 1.24490 1.27127 1.27813 1.30580 1.31116 1.33409 1.34696 1.35281 1.36225 1.38440 1.38920 1.39730 1.40192 1.42194 1.42285 1.44011 1.44527 1.45579 1.47547 1.49379 1.52882 1.55176 1.57184 1.58954 1.60525 1.62702 1.67107 1.67755 1.70823 1.73236 1.76215 1.78141 1.83835 1.95596 1.96968 1.99448 2.00161 2.00891 2.01371 2.03519 2.09763 2.17755 2.23978 2.25205 2.25944 2.28544 2.31011 2.32514 2.38090 2.41628 2.43312 2.46735 2.57472 2.58783 2.65605 2.66930 2.68295 2.70933 2.79681 2.82089 3.07165 3.07516 3.09781 3.10029 3.13199 3.14921 3.17908 3.18195 3.23828 3.25867 3.27463 3.28463 3.29723 3.30302 3.41065 3.62897 3.65741 3.69573 3.71134 3.72606 3.77236 3.78837 3.79934 3.81596 3.83481 3.84499 3.86881 3.87132 3.87441 3.88100 3.89217 3.91001 3.95946 3.97942 4.07717 4.24791 4.26693 4.37814 4.63865 4.65987 4.93448 4.95299 4.98389 4.99013 5.07160 5.31753 5.34836 5.35648 5.37429 5.47040 5.59561 5.60583 5.63681 5.64487 5.72609 6.29257 6.31837 6.35839 6.37918 6.43882 6.44886 6.51458 6.58860 6.67617 14.53999 49.84764 49.85165 49.87906 49.89305 49.93754 66.82065 66.83333 66.84600 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 0.528735 -0.664264 0.406928 -0.548711 0.284965 0.270911 0.259660 -0.830715 0.536944 -0.672975 0.280093 0.393820 -0.620913 0.308059 0.293539 0.851926 -0.328928 -0.373068 -0.376004 -0.00000 0.6140 2.2863 2.5081 3.4489 -41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262 8.4766 -0.6773 -7.7993 -4.7759 6.8433 0.2262 30.7985 12.2232 5.7823 -21.5028 -23.8070 19.5557 16.0668 4.1624 9.1305 7.5399 -1127.1159 -466.8561 -233.3538 -51.9057 128.1197 -66.1540 -2.5859 15.7944 15.3509 -255.6271 -302.4994 -110.4959 -13.1998 11.5986 13.7663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0688972 RMSD=3.131e-09 Dipole=0.0488197,0.6778334,1.1744468 Quadrupole=4.4413806,-0.7019038,-3.7394768,-4.70982,5.991598,0.3703791 PG=C01 [X(B1F3H10O5)] 0 -0.6733076811 1.2263580243 -0.8217877038 0 1.7334311821 1.8264496727 1.0887925727 0 2.5271488522 1.243698379 1.0709856823 0 -3.2313924416 -0.3343574394 0.4509339248 0 -2.3834936649 -0.6779072466 0.7803338148 0 1.3786577305 1.7631443845 1.9815561483 0 -3.553403927 -1.0140986584 -0.1508966318 0 0.2119953062 0.7536224209 -0.7136908242 0 0.7747833437 1.2313037522 -0.0221193512 0 -2.1667059835 1.7648468619 -0.8638656674 0 -2.4507374557 2.6311881538 -0.5594491381 0 -2.7132487079 1.0858179858 -0.3990979829 0 3.5534057538 -0.111579751 0.6794453001 0 2.9340350388 -0.7391442985 0.2707277013 0 4.198046726 -0.6259196927 1.1724092721 0 0.0487857303 -0.7421479905 -0.4029154423 0 -0.8005524357 -1.2677993789 -1.3442613034 0 1.3290990662 -1.2977699211 -0.4262854345 0 -0.5056362352 -0.846202913 0.8951358903 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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF18 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 41 560.9159711113 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) -0.0180025386 0.000000 3.130945 0.000000 3.718308 0.984837 0.000000 3.255680 5.452103 6.002959 0.000000 3.019562 4.828667 5.281236 0.972349 0.000000 3.515315 0.962756 1.554990 5.291019 4.642785 0.000000 3.710080 6.128309 6.600285 0.963296 1.532614 6.048609 0.000000 1.009418 2.591268 2.963981 3.794334 3.319330 3.105574 4.197595 0.000000 1.654225 1.583455 2.065385 4.327184 3.776736 2.159221 4.877665 1.011524 0.000000 1.588074 4.362080 5.103677 2.696092 2.952531 4.545991 3.186502 2.589082 3.105731 0.000000 2.280707 4.568542 5.418745 3.228739 3.570666 4.677016 3.830262 3.261777 3.557019 0.961192 0.000000 2.088008 4.747138 5.444983 1.734337 2.147213 4.782257 2.275327 2.960806 3.511360 0.987825 1.575688 0.000000 4.680693 2.689950 1.744502 6.792300 5.964703 3.152715 7.211848 3.722154 3.164849 6.214697 6.716202 6.470547 0.000000 4.250848 2.948381 2.176611 6.181329 5.342243 3.406990 6.506937 3.256829 2.937821 5.794379 6.406568 5.972518 0.971858 0.000000 5.580130 3.477849 2.509514 7.470080 6.593413 3.783028 7.873170 4.620510 4.073685 7.097342 7.603579 7.291480 0.960792 1.556784 0.000000 2.138198 3.414808 3.501179 3.413930 2.705585 3.705503 3.621221 1.536407 2.136958 3.377262 4.201371 3.312146 3.721758 2.962848 4.439766 0.000000 2.551468 4.681367 4.818157 3.162756 2.714329 4.999664 3.011092 2.347130 3.236550 3.360669 4.305943 3.176674 4.938541 4.103024 5.633084 1.372522 0.000000 3.246117 3.495668 3.183741 4.742970 3.952658 3.894785 4.898484 2.353451 2.620464 4.668164 5.453587 4.692846 2.752676 1.836766 3.352323 1.395874 2.319266 0.000000 2.696562 3.491991 3.687329 2.808745 1.888876 3.396994 3.226649 2.379655 2.607080 3.559610 4.241637 3.206446 4.130619 3.497526 4.716995 1.415326 2.297742 2.305715 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:-.8274,1.0212,-.9015;1.8637,1.9334,.4134;2.6483,1.3392,.3808;-3.1163,-.1851,1.0746;-2.2214,-.4765,1.3191;1.6667,2.0607,1.3471;-3.5295,-.964,.6866;.0679,.5577,-.8505;.7356,1.1508,-.3755;-2.3112,1.5778,-.7997;-2.5476,2.4946,-.6342;-2.7641,1.0206,-.1212;3.6059,-.0928,.1055;2.932,-.7741,-.0567;4.33,-.5132,.5767;-.0256,-.8399,-.2193;-1.0178,-1.523,-.8771;1.2373,-1.421,-.3448;-.3499,-.6657,1.1474; 1.6175351 0.7045124 0.5967126 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= 2.35D-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 -707.068897162847 -707.068897163 1 7.049445518982e+02 -2.800372825751e+03 8.274614081170e+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 7.8656 157.63 0.0341 0.000 40 42 0.58825 40 43 -0.30283 41 42 -0.19701 -706.779841357 2 Singlet-A 7.8942 157.06 0.0681 0.000 40 42 0.19039 41 42 0.59700 41 43 0.29185 3 Singlet-A 8.0566 153.89 0.0541 0.000 39 42 0.62997 39 43 0.25564 39 45 -0.10134 4 Singlet-A 8.1447 152.23 0.0485 0.000 38 42 0.62845 38 43 -0.18682 40 43 0.15781 40 44 -0.11157 5 Singlet-A 8.5561 144.91 0.0139 0.000 41 42 -0.30868 41 43 0.57820 41 44 0.19574 6 Singlet-A 8.5793 144.52 0.0048 0.000 38 42 -0.19052 40 42 0.31943 40 43 0.53927 40 44 -0.15688 40 45 0.11986 7 Singlet-A 8.7557 141.60 0.0078 0.000 36 42 -0.18102 37 42 -0.31833 38 43 0.10719 39 42 -0.26073 39 43 0.47984 39 45 -0.11953 41 44 -0.12927 8 Singlet-A 8.8764 139.68 0.0137 0.000 36 42 0.13632 37 42 0.43828 38 42 -0.15228 38 43 -0.30943 39 42 -0.11805 39 43 0.32276 9 Singlet-A 8.9651 138.30 0.0056 0.000 36 42 0.57567 37 42 -0.34631 38 43 -0.14464 10 Singlet-A 8.9865 137.97 0.0020 0.000 36 42 0.31575 37 42 0.25995 38 42 0.12164 38 43 0.48365 39 43 0.13639 40 43 0.12672 40 44 0.10295 40 45 -0.11001 11 Singlet-A 9.0529 136.96 0.0019 0.000 39 43 0.20825 41 43 -0.21122 41 44 0.55204 41 45 0.26281 12 Singlet-A 9.1810 135.04 0.0012 0.000 35 42 0.13154 38 43 -0.28201 40 43 0.19884 40 44 0.48861 40 45 -0.29768 13 Singlet-A 9.2474 134.07 0.0043 0.000 39 43 0.12520 39 44 0.55097 39 45 0.34653 39 47 0.10326 14 Singlet-A 9.2976 133.35 0.0021 0.000 35 42 0.65773 40 44 -0.13378 15 Singlet-A 9.3766 132.23 0.0027 0.000 34 42 0.64959 34 43 0.13635 41 44 -0.10136 16 Singlet-A 9.4635 131.01 0.0034 0.000 38 42 0.11206 38 44 0.48365 38 45 -0.37518 41 45 0.19425 17 Singlet-A 9.5174 130.27 0.0034 0.000 34 42 -0.13180 36 43 0.24097 37 43 0.51958 38 44 -0.12774 39 44 -0.13082 40 44 -0.13554 41 44 -0.10797 41 45 0.24757 18 Singlet-A 9.5476 129.86 0.0036 0.000 36 43 -0.13377 38 45 0.12062 40 44 0.28743 40 45 0.47154 41 44 -0.18843 41 45 0.30463 19 Singlet-A 9.5511 129.81 0.0035 0.000 36 43 -0.34646 37 43 0.44357 38 44 0.12373 41 44 0.13519 41 45 -0.31732 20 Singlet-A 9.5713 129.54 0.0035 0.000 36 43 0.50430 38 44 0.15315 40 44 0.19811 40 45 0.23674 41 45 -0.29505 PT1997S Fri Apr 21 22:41:35 2023 -24.65594 -24.65385 -24.64446 -19.18279 -19.15737 -19.15293 -19.15106 -19.14781 -6.87459 -1.21138 -1.17009 -1.16405 -1.08294 -1.05053 -1.04562 -1.03537 -1.03095 -0.60791 -0.59862 -0.57716 -0.56813 -0.56131 -0.55727 -0.53379 -0.51346 -0.50369 -0.45533 -0.44344 -0.43670 -0.42387 -0.41418 -0.41154 -0.40992 -0.39428 -0.38939 -0.37783 -0.37638 -0.35560 -0.34982 -0.34273 -0.34121 -0.01887 0.00055 0.02283 0.03181 0.05208 0.06199 0.08868 0.09970 0.10964 0.11346 0.12459 0.13445 0.13842 0.14729 0.15113 0.15659 0.16722 0.17304 0.18434 0.19059 0.19341 0.20544 0.21329 0.21536 0.22871 0.24423 0.24628 0.25507 0.26396 0.26634 0.27461 0.27775 0.28621 0.28981 0.29848 0.31122 0.31592 0.32647 0.33454 0.34375 0.35183 0.36866 0.37032 0.38669 0.40578 0.42380 0.46360 0.46924 0.48488 0.49024 0.49456 0.50795 0.51673 0.52167 0.54197 0.54630 0.56030 0.56366 0.57274 0.60808 0.63056 0.64808 0.65958 0.75391 0.89121 0.91871 0.93894 0.94577 0.95839 0.97661 0.98143 0.98820 1.00912 1.01041 1.01150 1.03226 1.06515 1.07076 1.07712 1.09121 1.15573 1.21623 1.22605 1.23544 1.24490 1.27127 1.27813 1.30580 1.31116 1.33409 1.34696 1.35281 1.36225 1.38440 1.38920 1.39730 1.40192 1.42194 1.42285 1.44011 1.44527 1.45579 1.47547 1.49379 1.52882 1.55176 1.57184 1.58954 1.60525 1.62702 1.67107 1.67755 1.70823 1.73236 1.76215 1.78141 1.83835 1.95596 1.96968 1.99448 2.00161 2.00891 2.01371 2.03519 2.09763 2.17755 2.23978 2.25205 2.25944 2.28544 2.31011 2.32514 2.38090 2.41628 2.43312 2.46735 2.57472 2.58783 2.65605 2.66930 2.68295 2.70933 2.79681 2.82089 3.07165 3.07516 3.09781 3.10029 3.13199 3.14921 3.17908 3.18195 3.23828 3.25867 3.27463 3.28463 3.29723 3.30302 3.41065 3.62897 3.65741 3.69573 3.71134 3.72606 3.77236 3.78837 3.79934 3.81596 3.83481 3.84499 3.86881 3.87132 3.87441 3.88100 3.89217 3.91001 3.95946 3.97942 4.07717 4.24791 4.26693 4.37814 4.63865 4.65987 4.93448 4.95299 4.98389 4.99013 5.07160 5.31753 5.34836 5.35648 5.37429 5.47040 5.59561 5.60583 5.63681 5.64487 5.72609 6.29257 6.31837 6.35839 6.37918 6.43882 6.44886 6.51458 6.58860 6.67617 14.53999 49.84764 49.85165 49.87906 49.89305 49.93754 66.82065 66.83333 66.84600 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 0.528735 -0.664264 0.406928 -0.548711 0.284965 0.270911 0.259660 -0.830715 0.536944 -0.672975 0.280093 0.393820 -0.620913 0.308059 0.293539 0.851926 -0.328928 -0.373068 -0.376004 -0.00000 0.6140 2.2863 2.5081 3.4489 -41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262 8.4766 -0.6773 -7.7993 -4.7759 6.8433 0.2262 30.7985 12.2232 5.7823 -21.5028 -23.8070 19.5557 16.0668 4.1624 9.1305 7.5399 -1127.1159 -466.8561 -233.3538 -51.9057 128.1197 -66.1540 -2.5859 15.7944 15.3509 -255.6271 -302.4994 -110.4959 -13.1998 11.5986 13.7663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0688972 RMSD=3.131e-09 PG=C01 [X(B1F3H10O5)] 0 -0.6733076811 1.2263580243 -0.8217877038 0 1.7334311821 1.8264496727 1.0887925727 0 2.5271488522 1.243698379 1.0709856823 0 -3.2313924416 -0.3343574394 0.4509339248 0 -2.3834936649 -0.6779072466 0.7803338148 0 1.3786577305 1.7631443845 1.9815561483 0 -3.553403927 -1.0140986584 -0.1508966318 0 0.2119953062 0.7536224209 -0.7136908242 0 0.7747833437 1.2313037522 -0.0221193512 0 -2.1667059835 1.7648468619 -0.8638656674 0 -2.4507374557 2.6311881538 -0.5594491381 0 -2.7132487079 1.0858179858 -0.3990979829 0 3.5534057538 -0.111579751 0.6794453001 0 2.9340350388 -0.7391442985 0.2707277013 0 4.198046726 -0.6259196927 1.1724092721 0 0.0487857303 -0.7421479905 -0.4029154423 0 -0.8005524357 -1.2677993789 -1.3442613034 0 1.3290990662 -1.2977699211 -0.4262854345 0 -0.5056362352 -0.846202913 0.8951358903 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:-.6733,1.2264,-.8218;1.7334,1.8264,1.0888;2.5271,1.2437,1.071;-3.2314,-.3344,.4509;-2.3835,-.6779,.7803;1.3787,1.7631,1.9816;-3.5534,-1.0141,-.1509;.212,.7536,-.7137;.7748,1.2313,-.0221;-2.1667,1.7648,-.8639;-2.4507,2.6312,-.5594;-2.7132,1.0858,-.3991;3.5534,-.1116,.6794;2.934,-.7391,.2707;4.198,-.6259,1.1724;.0488,-.7421,-.4029;-.8006,-1.2678,-1.3443;1.3291,-1.2978,-.4263;-.5056,-.8462,.8951; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #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/ CONF18 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 41 560.9159711113 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) -0.0180025386 0.000000 3.130945 0.000000 3.718308 0.984837 0.000000 3.255680 5.452103 6.002959 0.000000 3.019562 4.828667 5.281236 0.972349 0.000000 3.515315 0.962756 1.554990 5.291019 4.642785 0.000000 3.710080 6.128309 6.600285 0.963296 1.532614 6.048609 0.000000 1.009418 2.591268 2.963981 3.794334 3.319330 3.105574 4.197595 0.000000 1.654225 1.583455 2.065385 4.327184 3.776736 2.159221 4.877665 1.011524 0.000000 1.588074 4.362080 5.103677 2.696092 2.952531 4.545991 3.186502 2.589082 3.105731 0.000000 2.280707 4.568542 5.418745 3.228739 3.570666 4.677016 3.830262 3.261777 3.557019 0.961192 0.000000 2.088008 4.747138 5.444983 1.734337 2.147213 4.782257 2.275327 2.960806 3.511360 0.987825 1.575688 0.000000 4.680693 2.689950 1.744502 6.792300 5.964703 3.152715 7.211848 3.722154 3.164849 6.214697 6.716202 6.470547 0.000000 4.250848 2.948381 2.176611 6.181329 5.342243 3.406990 6.506937 3.256829 2.937821 5.794379 6.406568 5.972518 0.971858 0.000000 5.580130 3.477849 2.509514 7.470080 6.593413 3.783028 7.873170 4.620510 4.073685 7.097342 7.603579 7.291480 0.960792 1.556784 0.000000 2.138198 3.414808 3.501179 3.413930 2.705585 3.705503 3.621221 1.536407 2.136958 3.377262 4.201371 3.312146 3.721758 2.962848 4.439766 0.000000 2.551468 4.681367 4.818157 3.162756 2.714329 4.999664 3.011092 2.347130 3.236550 3.360669 4.305943 3.176674 4.938541 4.103024 5.633084 1.372522 0.000000 3.246117 3.495668 3.183741 4.742970 3.952658 3.894785 4.898484 2.353451 2.620464 4.668164 5.453587 4.692846 2.752676 1.836766 3.352323 1.395874 2.319266 0.000000 2.696562 3.491991 3.687329 2.808745 1.888876 3.396994 3.226649 2.379655 2.607080 3.559610 4.241637 3.206446 4.130619 3.497526 4.716995 1.415326 2.297742 2.305715 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:-.8274,1.0212,-.9015;1.8637,1.9334,.4134;2.6483,1.3392,.3808;-3.1163,-.1851,1.0746;-2.2214,-.4765,1.3191;1.6667,2.0607,1.3471;-3.5295,-.964,.6866;.0679,.5577,-.8505;.7356,1.1508,-.3755;-2.3112,1.5778,-.7997;-2.5476,2.4946,-.6342;-2.7641,1.0206,-.1212;3.6059,-.0928,.1055;2.932,-.7741,-.0567;4.33,-.5132,.5767;-.0256,-.8399,-.2193;-1.0178,-1.523,-.8771;1.2373,-1.421,-.3448;-.3499,-.6657,1.1474; 1.6175351 0.7045124 0.5967126 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= 5.04D-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 -707.072993714543 -707.108415017122 -0.035421302579 -707.108601927038 -0.000186909916 -707.108868911184 -0.000266984146 -707.108884658582 -0.000015747398 -707.108885660831 -0.000001002249 -707.108885730591 -0.000000069760 -707.108885741083 -0.000000010492 -707.108885741122 -0.000000000038 -707.108885741176 -0.000000000054 -707.108885741 10 7.048277216608e+02 -2.800551511949e+03 8.277169359748e+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. PT883.600S Fri Apr 21 22:43:26 2023 -24.65339 -24.65026 -24.64144 -19.17954 -19.15644 -19.15168 -19.14968 -19.14625 -6.86286 -1.20622 -1.16575 -1.15939 -1.07933 -1.04810 -1.04286 -1.03274 -1.02816 -0.60434 -0.59414 -0.57450 -0.56543 -0.55858 -0.55420 -0.52964 -0.50930 -0.49976 -0.45390 -0.44219 -0.43475 -0.42189 -0.41232 -0.41017 -0.40902 -0.39279 -0.38772 -0.37623 -0.37472 -0.35499 -0.34909 -0.34223 -0.34043 -0.01876 0.00056 0.02227 0.03102 0.05101 0.06117 0.08690 0.09894 0.10740 0.11133 0.12164 0.13305 0.13741 0.14483 0.14986 0.15442 0.16542 0.17015 0.18134 0.18772 0.19026 0.20315 0.20473 0.21243 0.22166 0.23687 0.23998 0.24316 0.25040 0.25573 0.26612 0.26753 0.27775 0.28593 0.29093 0.30115 0.30685 0.31228 0.32189 0.33225 0.33633 0.35612 0.36201 0.38010 0.39365 0.39972 0.41676 0.43177 0.44781 0.45786 0.46046 0.47020 0.47389 0.48306 0.49833 0.50915 0.52260 0.52727 0.53198 0.53918 0.55110 0.55502 0.58969 0.60762 0.61392 0.63803 0.63859 0.65135 0.66575 0.67756 0.69186 0.70913 0.71900 0.73207 0.73876 0.76557 0.78502 0.79052 0.80577 0.81270 0.82538 0.83316 0.84299 0.85125 0.86616 0.89065 0.89910 0.91500 0.93462 0.94834 0.95175 0.96886 0.98077 0.98882 1.01244 1.02081 1.02981 1.03741 1.04026 1.06600 1.07147 1.07432 1.10299 1.10781 1.11126 1.13118 1.13217 1.13993 1.15665 1.16513 1.18030 1.18415 1.19963 1.20198 1.23248 1.23342 1.23766 1.25218 1.26216 1.27732 1.28869 1.29838 1.31219 1.31978 1.33589 1.34269 1.35580 1.38043 1.39185 1.39868 1.41267 1.41972 1.43865 1.46110 1.46236 1.46794 1.48765 1.49268 1.50098 1.51749 1.51958 1.53437 1.55512 1.56654 1.58626 1.59839 1.60075 1.61501 1.63823 1.65746 1.67556 1.68081 1.70229 1.71715 1.72976 1.75951 1.78018 1.79891 1.81202 1.83870 1.85014 1.90027 1.98862 2.00125 2.01387 2.07504 2.11329 2.14564 2.17774 2.19125 2.19859 2.22317 2.25792 2.31465 2.34338 2.39914 2.51418 2.56323 2.56673 2.64548 2.67514 2.70398 2.71914 2.74225 2.75862 2.77966 2.78840 2.80419 2.82693 2.86835 2.89006 2.99438 3.01737 3.09392 3.13146 3.14149 3.14239 3.17160 3.20848 3.22489 3.27786 3.29656 3.30260 3.34268 3.34726 3.36580 3.38039 3.39671 3.40668 3.41053 3.42682 3.44697 3.45413 3.47322 3.48060 3.50611 3.52521 3.59922 3.61824 3.66775 3.70964 3.72816 3.74052 3.76723 3.77172 3.95469 3.97306 4.00616 4.02254 4.03416 4.07978 4.14673 4.15587 4.18155 4.19611 4.21464 4.26247 4.28514 4.32369 4.33854 4.40950 4.59957 4.60700 4.61532 4.63034 4.65070 4.65502 4.67664 4.68469 4.70438 4.71136 4.73260 4.74861 4.76881 4.77913 4.78903 4.80860 4.82614 4.83690 4.87671 4.91498 4.91882 4.95786 4.96487 4.97530 5.00924 5.04054 5.04752 5.05633 5.06347 5.09907 5.11850 5.13962 5.14692 5.15484 5.16954 5.18641 5.20373 5.22378 5.24083 5.25267 5.27987 5.29725 5.30112 5.34438 5.37255 5.38284 5.39193 5.42105 5.43146 5.44667 5.46028 5.50011 5.50714 5.52626 5.55130 5.56804 5.59069 5.59273 5.62086 5.65641 5.68322 5.72440 5.73756 5.75492 5.78102 5.79853 5.80789 5.84872 5.89439 6.08206 6.40813 6.44515 6.47848 6.52638 6.54906 6.58815 6.64358 6.65016 6.65261 6.66204 6.69927 6.71802 6.74525 6.75493 6.76934 6.80824 6.87159 6.91052 6.92364 6.93423 6.94593 6.95506 6.98991 6.99757 7.01985 7.03055 7.04426 7.05443 7.08805 7.13626 7.19956 7.24299 7.33341 7.35868 7.44332 7.45551 7.48577 7.63246 8.01558 8.03449 14.32305 14.35044 14.36421 14.36897 14.38198 14.40122 14.40926 14.41690 14.42171 14.42783 14.43736 14.44754 14.45767 14.47153 14.56549 14.65021 14.65142 14.65901 14.66540 14.79077 14.95600 15.03183 15.03592 15.06603 15.07126 16.02196 19.33054 19.34655 19.36526 19.36917 19.37767 19.39192 19.40365 19.41626 19.45649 19.46954 19.49815 19.56949 19.60198 19.61211 19.64449 49.98393 49.99437 49.99913 50.00702 50.07601 66.99721 67.06608 67.08397 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 0.559514 -0.661485 0.418628 -0.562419 0.304846 0.228789 0.234359 -1.049896 0.602754 -0.668621 0.229996 0.436982 -0.623043 0.373376 0.243376 1.130920 -0.347499 -0.444175 -0.406399 -0.00000 0.6000 2.3839 2.3263 3.3845 -41.1280 -50.2667 -57.1597 -4.5077 6.4282 0.1513 8.3901 -0.7486 -7.6416 -4.5077 6.4282 0.1513 29.8264 12.4838 5.4891 -20.4941 -21.8871 18.7006 15.0152 4.2888 8.5153 7.0560 -1119.5462 -463.2267 -231.4295 -48.1614 120.6610 -63.4137 -2.7359 15.3505 14.9417 -256.4964 -299.4288 -110.2837 -13.1412 11.2738 12.3859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1088857 RMSD=3.002e-09 Dipole=0.054487,0.7300129,1.1122748 Quadrupole=4.47436,-0.7306671,-3.7436929,-4.4412356,5.7196511,0.3331503 PG=C01 [X(B1F3H10O5)] 0 -0.6733076811 1.2263580243 -0.8217877038 0 1.7334311821 1.8264496727 1.0887925727 0 2.5271488522 1.243698379 1.0709856823 0 -3.2313924416 -0.3343574394 0.4509339248 0 -2.3834936649 -0.6779072466 0.7803338148 0 1.3786577305 1.7631443845 1.9815561483 0 -3.553403927 -1.0140986584 -0.1508966318 0 0.2119953062 0.7536224209 -0.7136908242 0 0.7747833437 1.2313037522 -0.0221193512 0 -2.1667059835 1.7648468619 -0.8638656674 0 -2.4507374557 2.6311881538 -0.5594491381 0 -2.7132487079 1.0858179858 -0.3990979829 0 3.5534057538 -0.111579751 0.6794453001 0 2.9340350388 -0.7391442985 0.2707277013 0 4.198046726 -0.6259196927 1.1724092721 0 0.0487857303 -0.7421479905 -0.4029154423 0 -0.8005524357 -1.2677993789 -1.3442613034 0 1.3290990662 -1.2977699211 -0.4262854345 0 -0.5056362352 -0.846202913 0.8951358903