Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF32 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.813,1.461,1.2731;1.1902,.6772,1.8421;1.4159,1.6126,.422;1.6963,-1.2615,1.9496;-.2056,2.5669,-2.0938;-.5143,3.4691,-1.9972;-1.4322,.9246,.1681;-.111,1.2266,.9206;-.8199,2.0187,-1.5874;-2.2043,1.2754,.6198;1.7631,-.4613,2.5461;1.3271,-.6905,3.3697;1.7242,-.9282,-1.6315;1.9967,-1.3107,-2.4682;.7512,-.8551,-1.6667;2.0641,1.7497,-.8517;1.3701,2.1557,-1.4174;2.1792,.8475,-1.2035;1.406,-2.4037,.8402;1.724,-2.0645,-.0106;.4433,-2.3761,.759;-1.6968,-.4663,-.2826;-1.2492,-1.3819,.6849;-3.0325,-.6414,-.5385;-.9273,-.6621,-1.4592; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071806/Gau-16762.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071806/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF32/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 7H2O-BF3/ CONF32 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 25 17 18 20 21 23 24 25 1.0395 1.0539 1.0164 1.4561 1.4358 1.0003 1.6186 0.9585 0.9666 1.7633 1.5501 0.9609 1.4858 0.9597 0.9594 0.9763 1.7023 0.9831 0.9751 0.9696 0.9665 1.4053 1.3712 1.4195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 3 3 17 5 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 110.0556 110.2282 105.8512 106.0389 117.952 103.5771 112.682 118.7781 109.9478 108.1067 115.0181 106.8858 106.3487 103.3631 106.5584 104.9409 161.4135 107.2022 102.4804 104.057 110.1437 110.4654 106.5006 110.8294 107.9454 110.837 130.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 13 1 1 11 1 13 2 3 4 8 15 2 3 4 8 15 11 16 19 7 25 11 16 19 7 25 13 9 5 6 1 13 9 5 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.7894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.094 170.8886 172.5091 171.4835 178.8715 183.7956 183.7397 175.0906 183.8613 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 14 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 25 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 5 5 15 15 15 99.7625 -33.8972 -142.8139 83.5265 -62.8834 177.792 52.1835 -67.1411 153.1707 44.3585 36.0055 -72.8068 -124.8315 48.341 -59.3518 170.3806 62.6878 113.867 -2.8716 38.4383 161.2012 -78.3657 -93.427 29.3358 149.769 162.5564 -33.0316 78.4722 72.6098 -45.65 -167.1966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 820.5973749529 25 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= 326 RedAO= T EigKep= 1.64D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 62 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00185 0.00295 0.00394 0.00530 0.00792 0.00879 0.01247 0.01408 0.01442 0.01849 0.02175 0.02258 0.02696 0.02912 0.03147 0.03517 0.04010 0.04330 0.04714 0.05062 0.05193 0.05966 0.06353 0.06665 0.07256 0.08058 0.08745 0.09005 0.09487 0.10270 0.10533 0.11183 0.11923 0.12592 0.13129 0.13922 0.15030 0.15390 0.16176 0.17920 0.18081 0.18830 0.20496 0.23263 0.26419 0.33388 0.34564 0.39180 0.39382 0.42235 0.42894 0.44962 0.48521 0.49792 0.51879 0.52336 0.53299 0.54014 0.54372 0.54792 0.55497 0.56027 0.56798 0.59298 1.07291 1.31108 2.39996 3.04306 -8.68450290e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.93852 1.99052 1.91473 2.85502 2.74408 1.88668 3.11734 1.81752 1.84559 3.37024 3.00388 1.81992 2.81314 1.81645 1.81901 1.85143 3.24835 1.86042 1.84596 1.83728 1.83672 2.67861 2.60379 2.71062 1.91317 1.94920 1.84085 1.84804 2.15269 1.77606 2.01156 2.02947 1.91448 1.87736 2.15553 1.89131 1.86472 1.80713 1.89762 1.83709 2.75103 1.93175 1.80223 1.81168 1.90977 1.92723 1.85702 1.94717 1.87869 1.94110 2.27866 3.01138 2.99959 2.91085 2.91140 2.87968 3.06756 3.20140 3.17663 3.10417 3.15842 1.72708 -0.62847 -2.52054 1.40709 -1.13586 2.90820 0.85766 -1.38147 2.71721 0.79902 0.64719 -1.27100 2.26912 0.98563 -0.90356 -2.96899 1.42502 -2.22873 -0.16679 0.58328 2.73303 -1.44170 -1.73812 0.41162 2.52008 2.72858 -0.43139 1.55963 1.46298 -0.58279 -2.72068 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00004 0.00004 -0.00024 0.00010 -0.00002 -0.00002 -0.00002 -0.00007 -0.00057 0.00017 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00009 -0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00023 0.00003 -0.00015 0.00004 0.00050 0.00002 -0.00003 -0.00026 -0.00007 -0.00011 -0.00055 -0.00005 0.00001 0.00015 -0.00041 -0.00009 0.00042 0.00012 0.00014 0.00000 0.00001 0.00003 0.00005 -0.00004 -0.00010 0.00004 0.00016 0.00029 -0.00020 -0.00027 0.00020 0.00039 -0.00014 -0.00015 -0.00002 0.00001 0.00019 -0.00016 0.00035 0.00006 0.00057 0.00003 0.00068 0.00012 0.00076 -0.00066 -0.00047 -0.00072 -0.00053 0.00061 0.00003 -0.00003 -0.00089 -0.00095 -0.00033 0.00003 -0.00009 -0.00011 -0.00000 0.00026 0.00025 0.00035 0.00059 0.00026 -0.00017 -0.00092 -0.00091 -0.00082 0.00001 0.00006 -0.00005 0.00002 -0.00005 0.00001 0.00002 0.00001 0.00005 -0.00015 0.00012 0.00000 -0.00008 0.00001 -0.00000 -0.00001 0.00016 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00010 0.00003 0.00006 0.00000 -0.00011 -0.00001 -0.00005 -0.00007 0.00002 -0.00005 -0.00009 -0.00002 -0.00002 -0.00007 0.00015 0.00001 0.00013 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00007 -0.00003 0.00007 0.00007 -0.00013 -0.00003 -0.00004 0.00006 0.00002 0.00008 0.00020 0.00014 0.00020 0.00006 0.00012 -0.00016 -0.00000 -0.00014 0.00002 -0.00002 -0.00006 -0.00004 -0.00008 -0.00013 0.00014 0.00011 -0.00002 -0.00006 0.00019 0.00012 -0.00016 -0.00020 -0.00019 -0.00004 -0.00008 -0.00008 -0.00007 -0.00003 0.00011 -0.00003 -0.00005 -0.00003 0.00010 0.00002 -0.00001 -0.00023 0.00005 -0.00002 -0.00000 -0.00001 -0.00002 -0.00072 0.00029 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00025 -0.00003 0.00001 -0.00001 -0.00000 0.00006 -0.00000 0.00001 0.00013 0.00006 -0.00009 0.00004 0.00039 0.00001 -0.00007 -0.00033 -0.00004 -0.00016 -0.00064 -0.00008 -0.00000 0.00008 -0.00026 -0.00008 0.00055 0.00013 0.00016 0.00001 0.00002 0.00002 0.00007 -0.00006 -0.00008 0.00004 0.00023 0.00026 -0.00013 -0.00020 0.00007 0.00036 -0.00018 -0.00009 -0.00000 0.00009 0.00039 -0.00002 0.00055 0.00011 0.00068 -0.00013 0.00068 -0.00002 0.00079 -0.00068 -0.00053 -0.00076 -0.00061 0.00048 0.00017 0.00008 -0.00091 -0.00100 -0.00014 0.00015 -0.00025 -0.00030 -0.00020 0.00022 0.00017 0.00027 0.00053 0.00023 -0.00006 -0.00094 -0.00096 -0.00085 1.93863 1.99054 1.91472 2.85480 2.74414 1.88666 3.11734 1.81751 1.84557 3.36952 3.00416 1.81993 2.81306 1.81645 1.81900 1.85143 3.24860 1.86040 1.84597 1.83727 1.83671 2.67866 2.60378 2.71063 1.91330 1.94926 1.84077 1.84808 2.15308 1.77607 2.01148 2.02913 1.91444 1.87721 2.15489 1.89123 1.86472 1.80721 1.89735 1.83701 2.75158 1.93188 1.80240 1.81169 1.90979 1.92725 1.85710 1.94710 1.87861 1.94114 2.27889 3.01164 2.99946 2.91064 2.91146 2.88004 3.06739 3.20131 3.17663 3.10427 3.15881 1.72706 -0.62792 -2.52042 1.40778 -1.13599 2.90888 0.85763 -1.38068 2.71652 0.79849 0.64643 -1.27161 2.26959 0.98580 -0.90348 -2.96990 1.42401 -2.22887 -0.16665 0.58304 2.73272 -1.44190 -1.73790 0.41179 2.52035 2.72911 -0.43117 1.55957 1.46204 -0.58375 -2.72153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.001571 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.064715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 25 17 18 20 21 23 24 25 1.0258 1.0533 1.0132 1.5108 1.4521 0.9984 1.6496 0.9618 0.9766 1.7835 1.5896 0.9631 1.4886 0.9612 0.9626 0.9797 1.719 0.9845 0.9768 0.9722 0.9719 1.4175 1.3779 1.4344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 3 3 17 5 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.6165 111.681 105.4731 105.8851 123.3401 101.761 115.2538 116.2799 109.6917 107.5648 123.5028 108.364 106.8407 103.5407 108.7255 105.2574 157.6226 110.6811 103.2604 103.8015 109.4218 110.4223 106.3997 111.5645 107.641 111.2166 130.5577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 11 1 13 1 1 11 1 2 3 4 8 15 2 3 4 8 11 16 19 7 25 11 16 19 7 13 9 5 6 1 13 9 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.5393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 171.864 166.7791 166.8108 164.9935 175.7585 183.4267 182.0076 177.856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 14 3 18 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 25 17 17 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 5 5 15 15 98.9547 -36.0086 -144.4163 80.6205 -65.0802 166.6275 49.1402 -79.1522 155.6846 45.7804 37.0812 -72.8229 130.0108 56.4722 -51.7701 -170.1103 81.6474 -127.6966 -9.5566 33.4196 156.5909 -82.6035 -99.587 23.5843 144.3899 156.3363 -24.717 89.3602 83.8228 -33.3914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266549435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.813,1.461,1.2731;1.1902,.6772,1.8421;1.4159,1.6126,.422;1.6963,-1.2615,1.9496;-.2056,2.5668,-2.0938;-.5144,3.4691,-1.9972;-1.4321,.9246,.1681;-.111,1.2266,.9206;-.8199,2.0187,-1.5873;-2.2043,1.2754,.6198;1.7631,-.4614,2.5461;1.3271,-.6905,3.3697;1.7242,-.9282,-1.6315;1.9967,-1.3107,-2.4682;.7512,-.8551,-1.6667;2.0641,1.7497,-.8517;1.3701,2.1557,-1.4174;2.1792,.8475,-1.2035;1.406,-2.4037,.8402;1.724,-2.0645,-.0106;.4433,-2.3761,.759;-1.6968,-.4663,-.2826;-1.2492,-1.3819,.6849;-3.0325,-.6414,-.5385;-.9273,-.6621,-1.4592; 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0.7247002 0.6080214 0.4951044 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.54078468e-01 1.11016016e+00 -5.99327206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001448446 0.000945518 0.000893996 -0.000776523 0.002103825 -0.001201537 -0.001048599 -0.000350591 0.002122164 -0.000009197 -0.001247087 0.000319831 0.004097712 -0.000824010 -0.001101350 -0.001970159 0.003576634 -0.000603082 0.002180830 0.003619559 -0.001164221 -0.001116678 -0.000757313 -0.000551057 -0.003967220 -0.003814181 0.003452071 -0.002079737 -0.000065246 0.000077543 0.001533681 0.000491057 0.000704597 -0.000181169 -0.000992832 0.003073561 0.002669964 0.001097358 0.004127976 0.001180037 -0.001386402 -0.002919705 -0.003848039 -0.000292626 -0.001109727 0.001367421 0.000813661 -0.000535463 0.000187556 0.000245175 -0.001256125 0.000604472 -0.001893946 -0.001281886 0.002420324 -0.000507021 0.001426081 0.001233080 0.000432916 -0.003501796 -0.005258281 0.000267144 -0.000669403 -0.002547334 0.002344268 0.000559512 0.005643275 -0.004865343 0.006318099 -0.007802623 0.000320641 -0.000999510 0.006038763 0.000738841 -0.006180568 0.007802623 0.002564997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031892564394 -860.031892872354 -0.000000307959 -860.031892865211 0.000000007143 -860.031892880322 -0.000000015111 -860.031892880365 -0.000000000043 -860.031892880384 -0.000000000019 -860.031892880 6 8.574122617850e+02 -3.686011324721e+03 1.145612206500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT26228.700S Tue Apr 25 00:30:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.670235 0.505234 0.433985 0.411395 -0.597040 0.271732 -0.910600 0.458779 0.339651 0.316108 -0.680405 0.276033 -0.657333 0.305437 0.295814 -0.624527 0.364553 0.349868 -0.573979 0.320235 0.290483 0.986454 -0.427682 -0.316123 -0.467837 -0.00000 -24.65372 -24.64526 -24.63460 -19.19369 -19.16886 -19.15477 -19.15002 -19.14927 -19.14478 -19.13602 -6.86218 -1.20195 -1.16092 -1.15496 -1.10019 -1.05887 -1.04773 -1.04107 -1.03467 -1.02430 -1.02240 -0.61054 -0.59517 -0.59114 -0.57865 -0.57070 -0.56508 -0.55480 -0.54764 -0.52701 -0.50830 -0.50119 -0.46470 -0.45012 -0.44275 -0.43060 -0.42639 -0.42158 -0.41590 -0.40877 -0.39846 -0.39315 -0.39203 -0.37046 -0.36705 -0.36103 -0.35666 -0.35132 -0.34477 -0.33693 -0.33294 -0.02362 0.00145 0.00863 0.02962 0.04333 0.06226 0.07070 0.07884 0.08264 0.10111 0.10879 0.11934 0.12223 0.12900 0.13322 0.13438 0.14311 0.14849 0.15367 0.16359 0.17255 0.17713 0.18935 0.19380 0.20001 0.20683 0.21362 0.21728 0.22180 0.22275 0.23179 0.23584 0.24647 0.25163 0.25560 0.25836 0.27368 0.27612 0.27824 0.28653 0.29103 0.29208 0.30155 0.30694 0.31370 0.31950 0.32468 0.33631 0.34184 0.35260 0.37306 0.38219 0.39891 0.40181 0.40727 0.43085 0.45383 0.46540 0.47561 0.47689 0.49839 0.49999 0.51385 0.52274 0.52800 0.53498 0.54030 0.54848 0.55472 0.56101 0.57945 0.58375 0.59771 0.60208 0.62038 0.62313 0.63706 0.65118 0.67130 0.76608 0.92144 0.93064 0.93238 0.94114 0.96191 0.97288 0.97483 0.98137 0.99611 1.00305 1.02114 1.02420 1.02934 1.03035 1.05062 1.06449 1.07530 1.07630 1.08463 1.10631 1.12097 1.14669 1.17072 1.18092 1.23953 1.25234 1.27573 1.27975 1.28202 1.29447 1.30567 1.31776 1.31859 1.33118 1.34580 1.36813 1.37363 1.37895 1.38943 1.41052 1.41252 1.42898 1.42995 1.43593 1.45527 1.45825 1.47632 1.48671 1.49440 1.50144 1.51427 1.52614 1.53301 1.55086 1.57200 1.57638 1.59764 1.61827 1.65482 1.66883 1.68777 1.70415 1.72289 1.73540 1.76535 1.78321 1.80783 1.82622 1.87708 1.97900 1.99987 2.00607 2.02575 2.02914 2.05610 2.09334 2.10484 2.17207 2.18178 2.20669 2.21512 2.23208 2.24973 2.27343 2.30450 2.35979 2.37831 2.39206 2.41098 2.45628 2.48275 2.49179 2.51403 2.61561 2.65224 2.65976 2.68629 2.70178 2.70565 2.74252 2.74784 2.78328 2.83044 2.85237 3.04563 3.06943 3.08442 3.09321 3.11024 3.11800 3.12225 3.12976 3.16534 3.17359 3.17660 3.19386 3.22511 3.25381 3.28080 3.28500 3.30162 3.30884 3.33670 3.34311 3.48585 3.55871 3.64320 3.68367 3.69838 3.70654 3.74181 3.78939 3.80382 3.80775 3.81332 3.82503 3.83411 3.84127 3.87197 3.87882 3.88579 3.89338 3.89554 3.90595 3.91762 3.93062 3.96003 3.98968 4.08906 4.23491 4.24806 4.35972 4.65869 4.66483 4.93582 4.96469 4.98975 5.00638 5.01553 5.06641 5.11328 5.28403 5.31844 5.35987 5.38415 5.39899 5.44281 5.54548 5.62353 5.64474 5.64712 5.66480 5.66759 5.72332 5.78456 6.31845 6.33416 6.36176 6.39184 6.42346 6.47617 6.48283 6.63049 6.67405 14.54834 49.83887 49.86925 49.88115 49.88947 49.92413 49.93439 49.95166 66.83031 66.84239 66.85634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643798 0.498748 0.436658 0.404533 -0.624103 0.272675 -0.923028 0.454161 0.356845 0.321922 -0.696592 0.291194 -0.656951 0.306017 0.290876 -0.642713 0.371257 0.361837 -0.567572 0.318061 0.284121 1.013940 -0.445517 -0.305604 -0.476966 -0.00000 -3.61537958e-01 6.46983196e-01 1.59370072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9189 1.6445 0.4051 1.9269 -68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113 -1.4573 -13.6489 15.1063 9.6934 3.4733 10.1113 3.7931 -13.4566 28.0156 -2.9813 8.5766 -20.8132 -4.0205 -0.3338 8.8400 -5.3181 -1237.1582 -1106.8414 -439.0545 100.9895 92.5467 33.4589 30.9468 -13.9162 67.9114 -405.6842 -261.5899 -260.5466 78.1620 45.8442 -0.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0318929 5.117E-9 1.179E-5 -7.4900468,-6.3081751,13.7982219,-8.0409635,-4.6987297,0.6208136 C01 [X(B1F3H14O7)] 0.6883191 0.2888322 -0.1322442 -0.000006649 0.000021008 0.000001305 0.000000068 -0.000019751 0.000014492 0.000004987 -0.000002509 -0.000003109 0.000006706 0.000003448 0.000004685 0.000021313 0.000004417 -0.000025062 -0.000007483 0.000003094 0.000003379 -0.000012423 -0.000010355 -0.000017912 0.000001562 -0.000015768 0.000007119 0.000004645 -0.000006726 0.000006601 -0.000003677 -0.000000349 0.000007256 0.000013473 -0.000005689 -0.000017214 -0.000007107 0.000009921 -0.000000197 0.000004335 -0.000000840 -0.000014013 -0.000003175 0.000000469 0.000004841 0.000009137 0.000001873 -0.000003664 0.000001783 0.000022164 -0.000024491 -0.000024710 -0.000015909 0.000033958 0.000003722 -0.000004391 -0.000000325 -0.000001830 0.000001404 0.000004837 0.000001304 0.000000609 0.000005650 0.000003582 -0.000004828 -0.000007798 0.000007146 0.000045891 0.000007299 -0.000002620 -0.000008404 -0.000000352 -0.000009502 -0.000006501 0.000006384 -0.000004587 -0.000012277 0.000006331 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4523,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF32 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4524,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; Optimization 7H2O-BF3/ CONF32 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-BF3/gas/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 12 14 15 25 17 18 20 21 23 24 25 1.0258 1.0533 1.0132 1.5108 1.4521 0.9984 1.6496 0.9618 0.9766 1.7835 1.5896 0.9631 1.4886 0.9612 0.9626 0.9797 1.719 0.9845 0.9768 0.9722 0.9719 1.4175 1.3779 1.4344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 14 3 3 17 5 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 17 19 19 19 22 22 22 22 22 22 25 3 8 8 9 17 17 10 22 22 4 12 12 15 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.6165 111.681 105.4731 105.8851 123.3401 101.761 115.2538 116.2799 109.6917 107.5648 123.5028 108.364 106.8407 103.5407 108.7255 105.2574 157.6226 110.6811 103.2604 103.8015 109.4218 110.4223 106.3997 111.5645 107.641 111.2166 130.5577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 13 1 1 11 1 13 2 3 4 8 15 2 3 4 8 15 11 16 19 7 25 11 16 19 7 25 13 9 5 6 1 13 9 5 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.5393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.864 166.7791 166.8108 164.9935 175.7585 183.4267 182.0076 177.856 180.9641 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 6 9 8 8 8 10 10 10 14 3 18 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 5 5 7 7 7 7 7 7 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 19 19 19 19 17 17 22 22 22 22 22 22 25 17 17 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 17 20 21 20 21 16 16 23 24 25 23 24 25 22 5 5 15 15 15 98.9547 -36.0086 -144.4163 80.6205 -65.0802 166.6275 49.1402 -79.1522 155.6846 45.7804 37.0812 -72.8229 130.0108 56.4722 -51.7701 -170.1103 81.6474 -127.6966 -9.5566 33.4196 156.5909 -82.6035 -99.587 23.5843 144.3899 156.3363 -24.717 89.3602 83.8228 -33.3914 -155.8834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00100 0.00178 0.00223 0.00340 0.00499 0.00657 0.00691 0.00713 0.00966 0.01121 0.01246 0.01319 0.01478 0.01561 0.01800 0.01952 0.02169 0.02257 0.02501 0.02761 0.03089 0.03193 0.03321 0.03883 0.04198 0.04396 0.04813 0.05023 0.05375 0.05751 0.06158 0.06624 0.07035 0.07525 0.08226 0.09075 0.09605 0.10577 0.11133 0.12800 0.13823 0.15100 0.16907 0.17099 0.22633 0.25711 0.26648 0.28991 0.29928 0.33154 0.36873 0.38716 0.40199 0.43014 0.45898 0.46524 0.46989 0.47892 0.49571 0.49784 0.53511 0.53922 0.54168 0.54323 0.95468 1.09112 1.70702 2.05925 Angle between quadratic step and forces= 74.21 degrees. 1 2 3 0.00113535 0.00000236 0.00000000 0.00000124 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.93852 1.99052 1.91473 2.85502 2.74408 1.88668 3.11734 1.81752 1.84559 3.37024 3.00388 1.81992 2.81314 1.81645 1.81901 1.85143 3.24835 1.86042 1.84596 1.83728 1.83672 2.67861 2.60379 2.71062 1.91317 1.94920 1.84085 1.84804 2.15269 1.77606 2.01156 2.02947 1.91448 1.87736 2.15553 1.89131 1.86472 1.80713 1.89762 1.83709 2.75103 1.93175 1.80223 1.81168 1.90977 1.92723 1.85702 1.94717 1.87869 1.94110 2.27866 3.01138 2.99959 2.91085 2.91140 2.87968 3.06756 3.20140 3.17663 3.10417 3.15842 1.72708 -0.62847 -2.52054 1.40709 -1.13586 2.90820 0.85766 -1.38147 2.71721 0.79902 0.64719 -1.27100 2.26912 0.98563 -0.90356 -2.96899 1.42502 -2.22873 -0.16679 0.58328 2.73303 -1.44170 -1.73812 0.41162 2.52008 2.72858 -0.43139 1.55963 1.46298 -0.58279 -2.72068 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00005 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00007 -0.00014 -0.00059 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00186 0.00097 0.00001 -0.00018 0.00002 -0.00001 -0.00004 0.00087 0.00007 -0.00002 -0.00002 0.00001 0.00013 0.00004 -0.00001 -0.00011 0.00004 -0.00013 0.00006 0.00072 -0.00060 -0.00014 -0.00108 0.00000 -0.00013 -0.00157 -0.00012 -0.00001 -0.00008 0.00007 -0.00011 0.00179 -0.00012 -0.00002 0.00004 -0.00003 0.00008 0.00011 -0.00009 -0.00013 0.00006 0.00072 0.00038 -0.00014 -0.00003 -0.00063 0.00006 -0.00035 -0.00006 0.00010 0.00040 0.00069 0.00073 0.00192 0.00043 0.00163 -0.00017 0.00148 -0.00021 0.00143 -0.00136 -0.00121 -0.00126 -0.00112 0.00053 0.00059 0.00060 -0.00175 -0.00174 0.00146 0.00146 -0.00129 -0.00137 -0.00118 -0.00005 -0.00013 0.00005 0.00118 -0.00034 -0.00033 -0.00105 -0.00100 -0.00084 0.00024 0.00007 -0.00014 -0.00059 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00186 0.00097 0.00001 -0.00018 0.00002 -0.00001 -0.00004 0.00087 0.00007 -0.00002 -0.00002 0.00001 0.00013 0.00004 -0.00001 -0.00011 0.00004 -0.00013 0.00006 0.00072 -0.00060 -0.00014 -0.00108 0.00000 -0.00013 -0.00157 -0.00012 -0.00001 -0.00008 0.00007 -0.00011 0.00179 -0.00012 -0.00002 0.00004 -0.00003 0.00008 0.00011 -0.00009 -0.00013 0.00006 0.00072 0.00038 -0.00014 -0.00003 -0.00063 0.00006 -0.00035 -0.00006 0.00010 0.00040 0.00069 0.00073 0.00192 0.00043 0.00163 -0.00017 0.00148 -0.00021 0.00143 -0.00136 -0.00121 -0.00126 -0.00112 0.00053 0.00059 0.00060 -0.00175 -0.00174 0.00146 0.00146 -0.00129 -0.00137 -0.00118 -0.00005 -0.00013 0.00005 0.00118 -0.00034 -0.00033 -0.00105 -0.00100 -0.00084 1.93876 1.99059 1.91459 2.85443 2.74407 1.88669 3.11732 1.81751 1.84563 3.36838 3.00485 1.81993 2.81296 1.81647 1.81900 1.85138 3.24921 1.86049 1.84593 1.83726 1.83672 2.67874 2.60383 2.71061 1.91306 1.94924 1.84073 1.84811 2.15341 1.77547 2.01141 2.02838 1.91448 1.87723 2.15396 1.89119 1.86471 1.80705 1.89769 1.83698 2.75282 1.93163 1.80222 1.81172 1.90974 1.92731 1.85714 1.94708 1.87856 1.94115 2.27938 3.01176 2.99945 2.91081 2.91076 2.87974 3.06721 3.20134 3.17673 3.10457 3.15911 1.72782 -0.62654 -2.52010 1.40872 -1.13603 2.90967 0.85745 -1.38003 2.71585 0.79781 0.64592 -1.27212 2.26965 0.98622 -0.90296 -2.97073 1.42327 -2.22726 -0.16534 0.58200 2.73166 -1.44288 -1.73817 0.41149 2.52013 2.72976 -0.43173 1.55930 1.46194 -0.58380 -2.72152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.003273 0.001135 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.385303e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 822.9818828779 25 25 25 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) -0.0269193228 0.000000 1.025822 0.000000 1.053337 1.699221 0.000000 2.959075 2.046886 3.244108 0.000000 3.604621 4.511200 3.091133 5.862832 0.000000 4.482753 5.340465 3.944067 6.521486 0.961791 0.000000 2.586107 3.186784 2.917907 4.350289 2.830181 3.368385 0.000000 1.013232 1.687286 1.644879 3.290805 3.205221 4.010469 1.589583 0.000000 3.184674 4.053003 2.917637 5.373082 0.976645 1.546960 1.885255 2.557652 0.000000 3.163682 3.761498 3.660303 5.011702 3.367401 3.864301 0.963059 2.181851 2.424261 0.000000 2.529799 1.510813 2.975141 0.998387 5.851156 6.613646 4.381378 3.071334 5.388875 4.956426 0.000000 3.201268 2.193104 3.811791 1.589158 6.648242 7.425129 4.921665 3.670178 6.120465 5.364540 0.961224 0.000000 3.995445 4.017270 3.364411 3.712290 4.108982 4.303090 4.172220 3.948630 4.001345 5.126609 4.319086 5.201272 0.000000 4.937075 4.963832 4.247636 4.525716 4.651824 4.682246 4.995283 4.885527 4.652749 5.938242 5.184492 6.054315 0.962580 0.000000 3.904294 4.047960 3.403259 3.936860 3.642205 3.756750 3.489797 3.611369 3.390439 4.414927 4.534588 5.369972 0.979733 1.559767 0.000000 2.498230 3.034856 1.452107 4.096436 2.719760 3.396818 3.672159 2.859890 2.952399 4.511061 4.038589 4.962605 2.813379 3.493122 3.027080 0.000000 2.849943 3.592895 1.935789 4.802121 1.783455 2.447703 3.364049 2.930541 2.201047 4.148958 4.765643 5.659757 3.128262 3.735335 3.086035 0.984492 0.000000 2.943780 3.259574 1.993385 3.823472 3.113042 3.603728 3.835681 3.187893 3.256005 4.760144 3.999345 4.955313 1.876417 2.531953 2.251145 0.976838 1.558713 0.000000 3.874168 3.237339 3.926448 1.649626 5.874890 6.323557 4.436469 3.886715 5.369623 5.190836 2.631097 3.151452 2.874019 3.520176 3.036780 4.390348 4.963127 3.791953 0.000000 3.867504 3.408101 3.661392 2.190747 5.384213 5.767086 4.406408 3.905211 5.003294 5.264176 3.072027 3.778809 1.961591 2.570561 2.298464 3.811622 4.376192 3.076161 0.972246 0.000000 3.768206 3.264121 3.945580 2.097973 5.546909 5.954549 3.795336 3.533597 4.921198 4.485148 2.962787 3.417732 3.023093 3.716504 2.863010 4.514802 4.922170 3.975039 0.971949 1.529970 0.000000 3.517285 3.808008 3.732416 4.266527 3.616555 3.869311 1.488647 2.615007 2.731527 2.027244 4.618363 5.144479 3.707971 4.417204 2.866829 4.264807 4.041223 4.076027 3.823215 3.806427 3.011522 0.000000 3.477986 3.367749 3.859621 3.260357 4.703870 5.075761 2.372457 2.780935 3.867997 2.869120 3.746339 4.140495 3.701337 4.463071 3.078089 4.600608 4.674648 4.301982 2.767684 3.058813 1.854491 1.417457 0.000000 4.743807 5.062196 5.027601 5.487786 4.374063 4.430085 2.355000 3.771318 3.475270 2.367622 5.845219 6.260327 4.885562 5.469970 3.965414 5.534860 5.179898 5.366676 4.949284 4.999846 4.044919 1.377864 2.311576 0.000000 3.889848 4.226792 3.705630 4.514878 3.171905 3.209541 2.340796 3.188511 2.566245 3.108792 4.994328 5.697039 2.677231 3.221371 1.718951 3.729665 3.449108 3.322950 3.772890 3.404706 3.159265 1.434400 2.301960 2.320887 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9902,-1.6866;-1.7956,.4227,-1.5808;-.8989,1.7011,-.9109;-2.9052,-.7877,-.3587;2.0359,2.3641,-.2021;2.7399,2.3753,.4532;1.3141,-.1749,-1.2231;-.1084,.4303,-1.5933;1.9808,1.4421,-.5195;1.8315,-.4947,-1.9698;-3.0651,-.3142,-1.223;-3.5142,-.9184,-1.8207;-.7625,.6822,2.2926;-.6896,.8295,3.2411;.0663,.2434,2.009;-.6427,2.5783,.2176;.3313,2.7182,.1844;-.8031,2.0818,1.0435;-2.2954,-1.4041,1.0446;-2.0006,-.6894,1.6342;-1.4675,-1.8271,.7612;1.3367,-1.1834,-.1284;.1383,-1.9398,-.1596;2.4479,-1.9903,-.241;1.3533,-.4458,1.1016; 0.7247002 0.6080214 0.4951044 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892880400 -860.031892880 1 8.574122610218e+02 -3.686011319849e+03 1.145612202392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.58D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.24D+00 1.93D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.88D-02 1.28D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.22D-04 9.45D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D-07 4.93D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.08D-10 1.14D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-13 4.28D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.510 1.979 73.202 0.317 2.477 73.550 91.684 0.932 86.165 0.646 4.238 89.950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4159.200S Tue Apr 25 00:39:20 2023 -24.65372 -24.64526 -24.63460 -19.19369 -19.16886 -19.15477 -19.15002 -19.14927 -19.14478 -19.13602 -6.86218 -1.20195 -1.16092 -1.15496 -1.10019 -1.05887 -1.04773 -1.04107 -1.03467 -1.02430 -1.02240 -0.61054 -0.59517 -0.59114 -0.57865 -0.57070 -0.56508 -0.55480 -0.54764 -0.52701 -0.50830 -0.50119 -0.46470 -0.45012 -0.44275 -0.43060 -0.42639 -0.42158 -0.41590 -0.40877 -0.39846 -0.39315 -0.39203 -0.37046 -0.36705 -0.36103 -0.35666 -0.35132 -0.34477 -0.33693 -0.33294 -0.02362 0.00145 0.00863 0.02962 0.04333 0.06226 0.07070 0.07884 0.08264 0.10111 0.10879 0.11934 0.12223 0.12900 0.13322 0.13438 0.14311 0.14849 0.15367 0.16359 0.17255 0.17713 0.18935 0.19380 0.20001 0.20683 0.21362 0.21728 0.22180 0.22275 0.23179 0.23584 0.24647 0.25163 0.25560 0.25836 0.27368 0.27612 0.27824 0.28653 0.29103 0.29208 0.30155 0.30694 0.31370 0.31950 0.32468 0.33631 0.34183 0.35260 0.37306 0.38219 0.39891 0.40181 0.40727 0.43085 0.45383 0.46540 0.47561 0.47689 0.49839 0.49999 0.51385 0.52274 0.52800 0.53498 0.54030 0.54848 0.55472 0.56101 0.57945 0.58375 0.59771 0.60208 0.62038 0.62313 0.63706 0.65118 0.67130 0.76608 0.92144 0.93064 0.93238 0.94114 0.96191 0.97288 0.97483 0.98137 0.99611 1.00305 1.02114 1.02420 1.02934 1.03035 1.05062 1.06449 1.07530 1.07630 1.08463 1.10631 1.12097 1.14669 1.17072 1.18092 1.23953 1.25234 1.27573 1.27975 1.28202 1.29447 1.30567 1.31776 1.31859 1.33118 1.34580 1.36813 1.37363 1.37895 1.38943 1.41052 1.41252 1.42898 1.42995 1.43593 1.45527 1.45825 1.47632 1.48671 1.49440 1.50144 1.51427 1.52614 1.53301 1.55086 1.57200 1.57638 1.59764 1.61827 1.65482 1.66883 1.68777 1.70415 1.72289 1.73540 1.76535 1.78321 1.80783 1.82622 1.87708 1.97900 1.99987 2.00607 2.02575 2.02914 2.05610 2.09334 2.10484 2.17207 2.18178 2.20669 2.21512 2.23208 2.24973 2.27343 2.30450 2.35979 2.37831 2.39206 2.41098 2.45628 2.48275 2.49179 2.51403 2.61561 2.65224 2.65976 2.68629 2.70178 2.70565 2.74252 2.74784 2.78328 2.83044 2.85237 3.04563 3.06943 3.08442 3.09321 3.11024 3.11800 3.12225 3.12976 3.16534 3.17359 3.17660 3.19386 3.22511 3.25381 3.28080 3.28500 3.30162 3.30884 3.33670 3.34311 3.48585 3.55871 3.64320 3.68367 3.69838 3.70654 3.74181 3.78939 3.80382 3.80775 3.81332 3.82503 3.83411 3.84127 3.87197 3.87882 3.88579 3.89338 3.89554 3.90595 3.91762 3.93062 3.96003 3.98968 4.08906 4.23491 4.24806 4.35972 4.65869 4.66483 4.93582 4.96469 4.98975 5.00638 5.01553 5.06641 5.11328 5.28403 5.31844 5.35987 5.38415 5.39899 5.44281 5.54548 5.62353 5.64474 5.64712 5.66480 5.66759 5.72332 5.78456 6.31845 6.33416 6.36176 6.39184 6.42346 6.47617 6.48283 6.63049 6.67404 14.54834 49.83887 49.86925 49.88115 49.88947 49.92413 49.93439 49.95166 66.83031 66.84239 66.85634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643798 0.498748 0.436658 0.404533 -0.624103 0.272675 -0.923027 0.454160 0.356845 0.321922 -0.696592 0.291194 -0.656951 0.306017 0.290876 -0.642713 0.371257 0.361837 -0.567572 0.318061 0.284121 1.013939 -0.445517 -0.305604 -0.476966 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.745769 0.005417 -0.601106 -0.000866 -0.060059 0.090381 0.034611 1.013939 -0.445517 -0.305604 -0.476966 -0.00000 -3.61538281e-01 6.46983884e-01 1.59369974e-01 7.95103997e+01 1.97934053e+00 7.32015120e+01 3.17136957e-01 2.47653460e+00 7.35502500e+01 -5.5616 -3.8492 -1.8357 -0.0005 -0.0004 -0.0003 40.6149 48.9840 56.2980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6016 48.9831 56.2968 61.5697 68.9740 78.0214 99.6249 121.3507 157.5825 164.2094 183.3774 185.2019 207.0038 231.9041 251.3006 259.0776 280.1840 285.1299 339.5626 342.0152 359.3299 365.7622 380.2759 399.4124 416.2951 443.3593 470.9980 488.7912 509.2454 519.7900 521.8360 571.1768 612.0918 715.4769 737.1779 742.6084 746.6683 795.6475 815.1113 890.5424 951.7670 979.3711 989.6166 1009.1602 1056.8417 1148.3407 1219.7791 1387.6755 1627.3146 1639.8603 1654.8666 1699.8877 1711.6320 1722.0955 1812.5842 2265.6485 2698.9031 2963.9394 3184.6400 3453.3454 3537.5931 3593.4981 3608.8246 3678.0977 3726.3132 3855.5927 3874.4470 3884.2109 3887.7565 7.8339 8.6113 7.5282 5.0787 5.2650 5.5524 7.1720 7.2606 5.6290 6.0446 5.0329 5.8083 4.8596 5.2784 1.6743 2.5248 1.2767 5.6805 1.3165 5.1353 4.4241 3.6641 3.0421 1.1485 1.2125 1.3394 1.1335 4.4566 8.9650 1.0852 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-0.000007481 0.000003095 0.000003388 -0.000012442 -0.000010310 -0.000017891 0.000001565 -0.000015772 0.000007119 0.000004641 -0.000006728 0.000006600 -0.000003648 -0.000000370 0.000007240 0.000013456 -0.000005703 -0.000017217 -0.000007101 0.000009921 -0.000000209 0.000004345 -0.000000844 -0.000014025 -0.000003179 0.000000475 0.000004854 0.000009136 0.000001869 -0.000003665 0.000001772 0.000022160 -0.000024498 -0.000024701 -0.000015913 0.000033963 0.000003723 -0.000004382 -0.000000323 -0.000001833 0.000001403 0.000004838 0.000001302 0.000000610 0.000005645 0.000003588 -0.000004830 -0.000007797 0.000007155 0.000045959 0.000007299 -0.000002597 -0.000008467 -0.000000285 -0.000009582 -0.000006519 0.000006370 -0.000004558 -0.000012281 0.000006275 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4523,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4524,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF32 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 822.9818828779 25 25 25 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) -0.0269193228 0.000000 1.025822 0.000000 1.053337 1.699221 0.000000 2.959075 2.046886 3.244108 0.000000 3.604621 4.511200 3.091133 5.862832 0.000000 4.482753 5.340465 3.944067 6.521486 0.961791 0.000000 2.586107 3.186784 2.917907 4.350289 2.830181 3.368385 0.000000 1.013232 1.687286 1.644879 3.290805 3.205221 4.010469 1.589583 0.000000 3.184674 4.053003 2.917637 5.373082 0.976645 1.546960 1.885255 2.557652 0.000000 3.163682 3.761498 3.660303 5.011702 3.367401 3.864301 0.963059 2.181851 2.424261 0.000000 2.529799 1.510813 2.975141 0.998387 5.851156 6.613646 4.381378 3.071334 5.388875 4.956426 0.000000 3.201268 2.193104 3.811791 1.589158 6.648242 7.425129 4.921665 3.670178 6.120465 5.364540 0.961224 0.000000 3.995445 4.017270 3.364411 3.712290 4.108982 4.303090 4.172220 3.948630 4.001345 5.126609 4.319086 5.201272 0.000000 4.937075 4.963832 4.247636 4.525716 4.651824 4.682246 4.995283 4.885527 4.652749 5.938242 5.184492 6.054315 0.962580 0.000000 3.904294 4.047960 3.403259 3.936860 3.642205 3.756750 3.489797 3.611369 3.390439 4.414927 4.534588 5.369972 0.979733 1.559767 0.000000 2.498230 3.034856 1.452107 4.096436 2.719760 3.396818 3.672159 2.859890 2.952399 4.511061 4.038589 4.962605 2.813379 3.493122 3.027080 0.000000 2.849943 3.592895 1.935789 4.802121 1.783455 2.447703 3.364049 2.930541 2.201047 4.148958 4.765643 5.659757 3.128262 3.735335 3.086035 0.984492 0.000000 2.943780 3.259574 1.993385 3.823472 3.113042 3.603728 3.835681 3.187893 3.256005 4.760144 3.999345 4.955313 1.876417 2.531953 2.251145 0.976838 1.558713 0.000000 3.874168 3.237339 3.926448 1.649626 5.874890 6.323557 4.436469 3.886715 5.369623 5.190836 2.631097 3.151452 2.874019 3.520176 3.036780 4.390348 4.963127 3.791953 0.000000 3.867504 3.408101 3.661392 2.190747 5.384213 5.767086 4.406408 3.905211 5.003294 5.264176 3.072027 3.778809 1.961591 2.570561 2.298464 3.811622 4.376192 3.076161 0.972246 0.000000 3.768206 3.264121 3.945580 2.097973 5.546909 5.954549 3.795336 3.533597 4.921198 4.485148 2.962787 3.417732 3.023093 3.716504 2.863010 4.514802 4.922170 3.975039 0.971949 1.529970 0.000000 3.517285 3.808008 3.732416 4.266527 3.616555 3.869311 1.488647 2.615007 2.731527 2.027244 4.618363 5.144479 3.707971 4.417204 2.866829 4.264807 4.041223 4.076027 3.823215 3.806427 3.011522 0.000000 3.477986 3.367749 3.859621 3.260357 4.703870 5.075761 2.372457 2.780935 3.867997 2.869120 3.746339 4.140495 3.701337 4.463071 3.078089 4.600608 4.674648 4.301982 2.767684 3.058813 1.854491 1.417457 0.000000 4.743807 5.062196 5.027601 5.487786 4.374063 4.430085 2.355000 3.771318 3.475270 2.367622 5.845219 6.260327 4.885562 5.469970 3.965414 5.534860 5.179898 5.366676 4.949284 4.999846 4.044919 1.377864 2.311576 0.000000 3.889848 4.226792 3.705630 4.514878 3.171905 3.209541 2.340796 3.188511 2.566245 3.108792 4.994328 5.697039 2.677231 3.221371 1.718951 3.729665 3.449108 3.322950 3.772890 3.404706 3.159265 1.434400 2.301960 2.320887 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9902,-1.6866;-1.7956,.4227,-1.5808;-.8989,1.7011,-.9109;-2.9052,-.7877,-.3587;2.0359,2.3641,-.2021;2.7399,2.3753,.4532;1.3141,-.1749,-1.2231;-.1084,.4303,-1.5933;1.9808,1.4421,-.5195;1.8315,-.4947,-1.9698;-3.0651,-.3142,-1.223;-3.5142,-.9184,-1.8207;-.7625,.6822,2.2926;-.6896,.8295,3.2411;.0663,.2434,2.009;-.6427,2.5783,.2176;.3313,2.7182,.1844;-.8031,2.0818,1.0435;-2.2954,-1.4041,1.0446;-2.0006,-.6894,1.6342;-1.4675,-1.8271,.7612;1.3367,-1.1834,-.1284;.1383,-1.9398,-.1596;2.4479,-1.9903,-.241;1.3533,-.4458,1.1016; 0.7247002 0.6080214 0.4951044 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892880379 -860.031892880 1 8.574122628491e+02 -3.686011322012e+03 1.145612202727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT51.100S Tue Apr 25 00:39:27 2023 -24.65372 -24.64526 -24.63460 -19.19369 -19.16886 -19.15477 -19.15002 -19.14927 -19.14478 -19.13602 -6.86218 -1.20195 -1.16092 -1.15496 -1.10019 -1.05887 -1.04773 -1.04107 -1.03467 -1.02430 -1.02240 -0.61054 -0.59517 -0.59114 -0.57865 -0.57070 -0.56508 -0.55480 -0.54764 -0.52701 -0.50830 -0.50119 -0.46470 -0.45012 -0.44275 -0.43060 -0.42639 -0.42158 -0.41590 -0.40877 -0.39846 -0.39315 -0.39203 -0.37046 -0.36705 -0.36103 -0.35666 -0.35132 -0.34477 -0.33693 -0.33294 -0.02362 0.00145 0.00863 0.02962 0.04333 0.06226 0.07070 0.07884 0.08264 0.10111 0.10879 0.11934 0.12223 0.12900 0.13322 0.13438 0.14311 0.14849 0.15367 0.16359 0.17255 0.17713 0.18935 0.19380 0.20001 0.20683 0.21362 0.21728 0.22180 0.22275 0.23179 0.23584 0.24647 0.25163 0.25560 0.25836 0.27368 0.27612 0.27824 0.28653 0.29103 0.29208 0.30155 0.30694 0.31370 0.31950 0.32468 0.33631 0.34184 0.35260 0.37306 0.38219 0.39891 0.40181 0.40727 0.43085 0.45383 0.46540 0.47561 0.47689 0.49839 0.49999 0.51385 0.52274 0.52800 0.53498 0.54030 0.54848 0.55472 0.56101 0.57945 0.58375 0.59771 0.60208 0.62038 0.62313 0.63706 0.65118 0.67130 0.76608 0.92144 0.93064 0.93238 0.94114 0.96191 0.97288 0.97483 0.98137 0.99611 1.00305 1.02114 1.02420 1.02934 1.03035 1.05062 1.06449 1.07530 1.07630 1.08463 1.10631 1.12097 1.14669 1.17072 1.18092 1.23953 1.25234 1.27573 1.27975 1.28202 1.29447 1.30567 1.31776 1.31859 1.33118 1.34580 1.36813 1.37363 1.37895 1.38943 1.41052 1.41252 1.42898 1.42995 1.43593 1.45527 1.45825 1.47632 1.48671 1.49440 1.50144 1.51427 1.52614 1.53301 1.55086 1.57200 1.57638 1.59764 1.61827 1.65482 1.66883 1.68777 1.70415 1.72289 1.73540 1.76535 1.78321 1.80783 1.82622 1.87708 1.97900 1.99987 2.00607 2.02575 2.02914 2.05610 2.09334 2.10484 2.17207 2.18178 2.20669 2.21512 2.23208 2.24973 2.27343 2.30450 2.35979 2.37831 2.39206 2.41098 2.45628 2.48275 2.49179 2.51403 2.61561 2.65224 2.65976 2.68629 2.70178 2.70565 2.74252 2.74784 2.78328 2.83044 2.85237 3.04563 3.06943 3.08442 3.09321 3.11024 3.11800 3.12225 3.12976 3.16534 3.17359 3.17660 3.19386 3.22511 3.25381 3.28080 3.28500 3.30162 3.30884 3.33670 3.34311 3.48585 3.55871 3.64320 3.68367 3.69838 3.70654 3.74181 3.78939 3.80382 3.80775 3.81332 3.82503 3.83411 3.84127 3.87197 3.87882 3.88579 3.89338 3.89554 3.90595 3.91762 3.93062 3.96003 3.98968 4.08906 4.23491 4.24806 4.35972 4.65869 4.66483 4.93582 4.96469 4.98975 5.00638 5.01553 5.06641 5.11328 5.28403 5.31844 5.35987 5.38415 5.39899 5.44281 5.54548 5.62353 5.64474 5.64712 5.66480 5.66759 5.72332 5.78456 6.31845 6.33416 6.36176 6.39184 6.42346 6.47617 6.48283 6.63049 6.67405 14.54834 49.83887 49.86925 49.88115 49.88947 49.92413 49.93439 49.95166 66.83031 66.84239 66.85634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643798 0.498748 0.436658 0.404533 -0.624103 0.272675 -0.923028 0.454161 0.356845 0.321922 -0.696592 0.291194 -0.656952 0.306017 0.290876 -0.642713 0.371257 0.361837 -0.567572 0.318061 0.284121 1.013940 -0.445517 -0.305604 -0.476966 -0.00000 -0.9189 1.6445 0.4051 1.9269 -68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113 -1.4573 -13.6489 15.1063 9.6934 3.4733 10.1113 3.7931 -13.4566 28.0156 -2.9813 8.5765 -20.8132 -4.0205 -0.3338 8.8400 -5.3181 -1237.1581 -1106.8414 -439.0545 100.9895 92.5467 33.4589 30.9468 -13.9162 67.9114 -405.6842 -261.5899 -260.5466 78.1620 45.8442 -0.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318929 RMSD=1.922e-09 Dipole=0.6883191,0.2888319,-0.1322441 Quadrupole=-7.4900462,-6.3081755,13.7982217,-8.0409637,-4.6987298,0.6208131 PG=C01 [X(B1F3H14O7)] 0 0.7918592036 1.4361358359 1.3956513784 0 1.1613953874 0.6609428229 1.956747551 0 1.3928083138 1.5722005494 0.5413292707 0 1.7233547071 -1.3068269466 1.9994718097 0 -0.2745777182 2.667145927 -1.8200314233 0 -0.6050614088 2.5501061664 -2.7156452485 0 -1.4523498637 1.0394562334 0.1733084197 0 -0.1365642685 1.2341558453 1.0436961956 0 -0.8447961504 2.1155294854 -1.2504646778 0 -2.2620829656 1.3755838089 0.5718465813 0 1.8396923829 -0.5225479283 2.6062238964 0 1.66196496 -0.8074622219 3.5068835946 0 1.7224145403 -0.9216645946 -1.6927827671 0 2.0449882751 -1.3048025988 -2.5147999865 0 0.751635181 -0.8273268166 -1.7853280923 0 2.0370951974 1.7112200172 -0.7525729467 0 1.3551778956 2.1603615022 -1.302560052 0 2.1423139667 0.8239693079 -1.1474500568 0 1.3497714417 -2.3470585275 0.7748827183 0 1.705377864 -2.0241654197 -0.0704258291 0 0.3885273445 -2.2409902025 0.6777055538 0 -1.6890184683 -0.3273823813 -0.366886997 0 -1.1978277088 -1.2887739383 0.5516134024 0 -3.0285867518 -0.5154949795 -0.6289569189 0 -0.9062812425 -0.4306931186 -1.5644480498 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4524,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF32 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 337 A 326 A 326 508 337 51 51 822.9818828779 25 25 25 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) -0.0269193228 0.000000 1.025822 0.000000 1.053337 1.699221 0.000000 2.959075 2.046886 3.244108 0.000000 3.604621 4.511200 3.091133 5.862832 0.000000 4.482753 5.340465 3.944067 6.521486 0.961791 0.000000 2.586107 3.186784 2.917907 4.350289 2.830181 3.368385 0.000000 1.013232 1.687286 1.644879 3.290805 3.205221 4.010469 1.589583 0.000000 3.184674 4.053003 2.917637 5.373082 0.976645 1.546960 1.885255 2.557652 0.000000 3.163682 3.761498 3.660303 5.011702 3.367401 3.864301 0.963059 2.181851 2.424261 0.000000 2.529799 1.510813 2.975141 0.998387 5.851156 6.613646 4.381378 3.071334 5.388875 4.956426 0.000000 3.201268 2.193104 3.811791 1.589158 6.648242 7.425129 4.921665 3.670178 6.120465 5.364540 0.961224 0.000000 3.995445 4.017270 3.364411 3.712290 4.108982 4.303090 4.172220 3.948630 4.001345 5.126609 4.319086 5.201272 0.000000 4.937075 4.963832 4.247636 4.525716 4.651824 4.682246 4.995283 4.885527 4.652749 5.938242 5.184492 6.054315 0.962580 0.000000 3.904294 4.047960 3.403259 3.936860 3.642205 3.756750 3.489797 3.611369 3.390439 4.414927 4.534588 5.369972 0.979733 1.559767 0.000000 2.498230 3.034856 1.452107 4.096436 2.719760 3.396818 3.672159 2.859890 2.952399 4.511061 4.038589 4.962605 2.813379 3.493122 3.027080 0.000000 2.849943 3.592895 1.935789 4.802121 1.783455 2.447703 3.364049 2.930541 2.201047 4.148958 4.765643 5.659757 3.128262 3.735335 3.086035 0.984492 0.000000 2.943780 3.259574 1.993385 3.823472 3.113042 3.603728 3.835681 3.187893 3.256005 4.760144 3.999345 4.955313 1.876417 2.531953 2.251145 0.976838 1.558713 0.000000 3.874168 3.237339 3.926448 1.649626 5.874890 6.323557 4.436469 3.886715 5.369623 5.190836 2.631097 3.151452 2.874019 3.520176 3.036780 4.390348 4.963127 3.791953 0.000000 3.867504 3.408101 3.661392 2.190747 5.384213 5.767086 4.406408 3.905211 5.003294 5.264176 3.072027 3.778809 1.961591 2.570561 2.298464 3.811622 4.376192 3.076161 0.972246 0.000000 3.768206 3.264121 3.945580 2.097973 5.546909 5.954549 3.795336 3.533597 4.921198 4.485148 2.962787 3.417732 3.023093 3.716504 2.863010 4.514802 4.922170 3.975039 0.971949 1.529970 0.000000 3.517285 3.808008 3.732416 4.266527 3.616555 3.869311 1.488647 2.615007 2.731527 2.027244 4.618363 5.144479 3.707971 4.417204 2.866829 4.264807 4.041223 4.076027 3.823215 3.806427 3.011522 0.000000 3.477986 3.367749 3.859621 3.260357 4.703870 5.075761 2.372457 2.780935 3.867997 2.869120 3.746339 4.140495 3.701337 4.463071 3.078089 4.600608 4.674648 4.301982 2.767684 3.058813 1.854491 1.417457 0.000000 4.743807 5.062196 5.027601 5.487786 4.374063 4.430085 2.355000 3.771318 3.475270 2.367622 5.845219 6.260327 4.885562 5.469970 3.965414 5.534860 5.179898 5.366676 4.949284 4.999846 4.044919 1.377864 2.311576 0.000000 3.889848 4.226792 3.705630 4.514878 3.171905 3.209541 2.340796 3.188511 2.566245 3.108792 4.994328 5.697039 2.677231 3.221371 1.718951 3.729665 3.449108 3.322950 3.772890 3.404706 3.159265 1.434400 2.301960 2.320887 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9902,-1.6866;-1.7956,.4227,-1.5808;-.8989,1.7011,-.9109;-2.9052,-.7877,-.3587;2.0359,2.3641,-.2021;2.7399,2.3753,.4532;1.3141,-.1749,-1.2231;-.1084,.4303,-1.5933;1.9808,1.4421,-.5195;1.8315,-.4947,-1.9698;-3.0651,-.3142,-1.223;-3.5142,-.9184,-1.8207;-.7625,.6822,2.2926;-.6896,.8295,3.2411;.0663,.2434,2.009;-.6427,2.5783,.2176;.3313,2.7182,.1844;-.8031,2.0818,1.0435;-2.2954,-1.4041,1.0446;-2.0006,-.6894,1.6342;-1.4675,-1.8271,.7612;1.3367,-1.1834,-.1284;.1383,-1.9398,-.1596;2.4479,-1.9903,-.241;1.3533,-.4458,1.1016; 0.7247002 0.6080214 0.4951044 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892880379 -860.031892880 1 8.574122628491e+02 -3.686011322012e+03 1.145612202727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6450 162.18 0.0469 0.000 50 52 0.56227 50 54 -0.13915 51 52 0.36588 -859.750942991 2 Singlet-A 7.6516 162.04 0.0154 0.000 50 52 -0.35883 51 52 0.57416 51 53 0.10888 51 54 0.10323 3 Singlet-A 7.8455 158.03 0.0233 0.000 49 52 0.67244 49 53 -0.18158 4 Singlet-A 8.0872 153.31 0.0670 0.000 48 52 0.64970 50 52 0.10014 50 53 0.10759 5 Singlet-A 8.1707 151.74 0.0204 0.000 46 52 0.53717 46 53 0.21892 47 52 -0.30237 48 52 -0.14463 6 Singlet-A 8.2638 150.03 0.0462 0.000 46 52 0.30234 47 52 0.53157 47 54 0.20010 48 54 0.12462 51 53 -0.12948 51 54 0.14023 7 Singlet-A 8.4470 146.78 0.0018 0.000 47 52 0.14668 51 53 0.64068 51 54 -0.17101 8 Singlet-A 8.5113 145.67 0.0009 0.000 45 52 0.45998 50 53 -0.32774 50 54 -0.10528 51 53 -0.14359 51 54 -0.30182 9 Singlet-A 8.5187 145.54 0.0056 0.000 45 52 0.28474 47 52 0.10334 48 52 -0.10798 49 53 0.10966 50 52 0.11571 50 53 0.50998 50 54 0.19727 51 53 -0.10225 51 54 -0.16915 10 Singlet-A 8.5459 145.08 0.0550 0.000 45 52 0.37937 46 52 -0.12498 51 52 -0.11166 51 54 0.52607 11 Singlet-A 8.5772 144.55 0.0058 0.000 49 52 0.18414 49 53 0.63558 49 55 0.10157 50 53 -0.10638 12 Singlet-A 8.6373 143.54 0.0048 0.000 44 52 -0.27460 50 52 0.12976 50 53 -0.27932 50 54 0.50718 50 55 -0.19181 13 Singlet-A 8.6467 143.39 0.0041 0.000 44 52 0.62362 50 53 -0.12842 50 54 0.22947 14 Singlet-A 8.8921 139.43 0.0065 0.000 47 52 0.24392 47 54 -0.35876 47 55 -0.13374 48 53 0.17524 48 54 -0.28095 49 54 0.36027 15 Singlet-A 8.9191 139.01 0.0036 0.000 47 53 -0.15560 48 53 0.63992 49 54 -0.12333 16 Singlet-A 8.9529 138.49 0.0081 0.000 47 54 0.23314 48 54 0.25247 49 54 0.57449 17 Singlet-A 9.0425 137.11 0.0136 0.000 46 52 -0.23645 46 53 0.54606 46 55 -0.10662 47 53 -0.20299 48 53 -0.14280 18 Singlet-A 9.1119 136.07 0.0112 0.000 46 53 0.11592 47 54 -0.35723 48 54 0.45844 50 54 0.17838 50 55 0.23737 19 Singlet-A 9.1565 135.41 0.0027 0.000 45 53 0.17781 46 53 0.19261 47 53 0.61217 48 53 0.11388 51 55 0.10703 20 Singlet-A 9.1988 134.78 0.0402 0.000 42 52 0.36424 43 52 0.50572 44 53 0.13991 50 55 0.18772 PT3656.600S Tue Apr 25 00:47:10 2023 -24.65372 -24.64526 -24.63460 -19.19369 -19.16886 -19.15477 -19.15002 -19.14927 -19.14478 -19.13602 -6.86218 -1.20195 -1.16092 -1.15496 -1.10019 -1.05887 -1.04773 -1.04107 -1.03467 -1.02430 -1.02240 -0.61054 -0.59517 -0.59114 -0.57865 -0.57070 -0.56508 -0.55480 -0.54764 -0.52701 -0.50830 -0.50119 -0.46470 -0.45012 -0.44275 -0.43060 -0.42639 -0.42158 -0.41590 -0.40877 -0.39846 -0.39315 -0.39203 -0.37046 -0.36705 -0.36103 -0.35666 -0.35132 -0.34477 -0.33693 -0.33294 -0.02362 0.00145 0.00863 0.02962 0.04333 0.06226 0.07070 0.07884 0.08264 0.10111 0.10879 0.11934 0.12223 0.12900 0.13322 0.13438 0.14311 0.14849 0.15367 0.16359 0.17255 0.17713 0.18935 0.19380 0.20001 0.20683 0.21362 0.21728 0.22180 0.22275 0.23179 0.23584 0.24647 0.25163 0.25560 0.25836 0.27368 0.27612 0.27824 0.28653 0.29103 0.29208 0.30155 0.30694 0.31370 0.31950 0.32468 0.33631 0.34184 0.35260 0.37306 0.38219 0.39891 0.40181 0.40727 0.43085 0.45383 0.46540 0.47561 0.47689 0.49839 0.49999 0.51385 0.52274 0.52800 0.53498 0.54030 0.54848 0.55472 0.56101 0.57945 0.58375 0.59771 0.60208 0.62038 0.62313 0.63706 0.65118 0.67130 0.76608 0.92144 0.93064 0.93238 0.94114 0.96191 0.97288 0.97483 0.98137 0.99611 1.00305 1.02114 1.02420 1.02934 1.03035 1.05062 1.06449 1.07530 1.07630 1.08463 1.10631 1.12097 1.14669 1.17072 1.18092 1.23953 1.25234 1.27573 1.27975 1.28202 1.29447 1.30567 1.31776 1.31859 1.33118 1.34580 1.36813 1.37363 1.37895 1.38943 1.41052 1.41252 1.42898 1.42995 1.43593 1.45527 1.45825 1.47632 1.48671 1.49440 1.50144 1.51427 1.52614 1.53301 1.55086 1.57200 1.57638 1.59764 1.61827 1.65482 1.66883 1.68777 1.70415 1.72289 1.73540 1.76535 1.78321 1.80783 1.82622 1.87708 1.97900 1.99987 2.00607 2.02575 2.02914 2.05610 2.09334 2.10484 2.17207 2.18178 2.20669 2.21512 2.23208 2.24973 2.27343 2.30450 2.35979 2.37831 2.39206 2.41098 2.45628 2.48275 2.49179 2.51403 2.61561 2.65224 2.65976 2.68629 2.70178 2.70565 2.74252 2.74784 2.78328 2.83044 2.85237 3.04563 3.06943 3.08442 3.09321 3.11024 3.11800 3.12225 3.12976 3.16534 3.17359 3.17660 3.19386 3.22511 3.25381 3.28080 3.28500 3.30162 3.30884 3.33670 3.34311 3.48585 3.55871 3.64320 3.68367 3.69838 3.70654 3.74181 3.78939 3.80382 3.80775 3.81332 3.82503 3.83411 3.84127 3.87197 3.87882 3.88579 3.89338 3.89554 3.90595 3.91762 3.93062 3.96003 3.98968 4.08906 4.23491 4.24806 4.35972 4.65869 4.66483 4.93582 4.96469 4.98975 5.00638 5.01553 5.06641 5.11328 5.28403 5.31844 5.35987 5.38415 5.39899 5.44281 5.54548 5.62353 5.64474 5.64712 5.66480 5.66759 5.72332 5.78456 6.31845 6.33416 6.36176 6.39184 6.42346 6.47617 6.48283 6.63049 6.67405 14.54834 49.83887 49.86925 49.88115 49.88947 49.92413 49.93439 49.95166 66.83031 66.84239 66.85634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.643798 0.498748 0.436658 0.404533 -0.624103 0.272675 -0.923028 0.454161 0.356845 0.321922 -0.696592 0.291194 -0.656952 0.306017 0.290876 -0.642713 0.371257 0.361837 -0.567572 0.318061 0.284121 1.013940 -0.445517 -0.305604 -0.476966 -0.00000 -0.9189 1.6445 0.4051 1.9269 -68.8744 -81.0660 -52.3108 9.6934 3.4733 10.1113 -1.4573 -13.6489 15.1063 9.6934 3.4733 10.1113 3.7931 -13.4566 28.0156 -2.9813 8.5765 -20.8132 -4.0205 -0.3338 8.8400 -5.3181 -1237.1581 -1106.8414 -439.0545 100.9895 92.5467 33.4589 30.9468 -13.9162 67.9114 -405.6842 -261.5899 -260.5466 78.1620 45.8442 -0.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318929 RMSD=1.922e-09 PG=C01[X(B1F3H14O7)] 0 0.7918592036 1.4361358359 1.3956513784 0 1.1613953874 0.6609428229 1.956747551 0 1.3928083138 1.5722005494 0.5413292707 0 1.7233547071 -1.3068269466 1.9994718097 0 -0.2745777182 2.667145927 -1.8200314233 0 -0.6050614088 2.5501061664 -2.7156452485 0 -1.4523498637 1.0394562334 0.1733084197 0 -0.1365642685 1.2341558453 1.0436961956 0 -0.8447961504 2.1155294854 -1.2504646778 0 -2.2620829656 1.3755838089 0.5718465813 0 1.8396923829 -0.5225479283 2.6062238964 0 1.66196496 -0.8074622219 3.5068835946 0 1.7224145403 -0.9216645946 -1.6927827671 0 2.0449882751 -1.3048025988 -2.5147999865 0 0.751635181 -0.8273268166 -1.7853280923 0 2.0370951974 1.7112200172 -0.7525729467 0 1.3551778956 2.1603615022 -1.302560052 0 2.1423139667 0.8239693079 -1.1474500568 0 1.3497714417 -2.3470585275 0.7748827183 0 1.705377864 -2.0241654197 -0.0704258291 0 0.3885273445 -2.2409902025 0.6777055538 0 -1.6890184683 -0.3273823813 -0.366886997 0 -1.1978277088 -1.2887739383 0.5516134024 0 -3.0285867518 -0.5154949795 -0.6289569189 0 -0.9062812425 -0.4306931186 -1.5644480498 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7919,1.4361,1.3957;1.1614,.6609,1.9567;1.3928,1.5722,.5413;1.7234,-1.3068,1.9995;-.2746,2.6671,-1.82;-.6051,2.5501,-2.7156;-1.4524,1.0395,.1733;-.1366,1.2342,1.0437;-.8448,2.1155,-1.2505;-2.2621,1.3756,.5718;1.8397,-.5225,2.6062;1.662,-.8075,3.5069;1.7224,-.9217,-1.6928;2.045,-1.3048,-2.5148;.7516,-.8273,-1.7853;2.0371,1.7112,-.7526;1.3552,2.1604,-1.3026;2.1423,.824,-1.1475;1.3498,-2.3471,.7749;1.7054,-2.0242,-.0704;.3885,-2.241,.6777;-1.689,-.3274,-.3669;-1.1978,-1.2888,.5516;-3.0286,-.5155,-.629;-.9063,-.4307,-1.5644; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF32 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 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 621 A 555 A 555 792 621 51 51 822.9818828779 25 25 25 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) -0.0269193228 0.000000 1.025822 0.000000 1.053337 1.699221 0.000000 2.959075 2.046886 3.244108 0.000000 3.604621 4.511200 3.091133 5.862832 0.000000 4.482753 5.340465 3.944067 6.521486 0.961791 0.000000 2.586107 3.186784 2.917907 4.350289 2.830181 3.368385 0.000000 1.013232 1.687286 1.644879 3.290805 3.205221 4.010469 1.589583 0.000000 3.184674 4.053003 2.917637 5.373082 0.976645 1.546960 1.885255 2.557652 0.000000 3.163682 3.761498 3.660303 5.011702 3.367401 3.864301 0.963059 2.181851 2.424261 0.000000 2.529799 1.510813 2.975141 0.998387 5.851156 6.613646 4.381378 3.071334 5.388875 4.956426 0.000000 3.201268 2.193104 3.811791 1.589158 6.648242 7.425129 4.921665 3.670178 6.120465 5.364540 0.961224 0.000000 3.995445 4.017270 3.364411 3.712290 4.108982 4.303090 4.172220 3.948630 4.001345 5.126609 4.319086 5.201272 0.000000 4.937075 4.963832 4.247636 4.525716 4.651824 4.682246 4.995283 4.885527 4.652749 5.938242 5.184492 6.054315 0.962580 0.000000 3.904294 4.047960 3.403259 3.936860 3.642205 3.756750 3.489797 3.611369 3.390439 4.414927 4.534588 5.369972 0.979733 1.559767 0.000000 2.498230 3.034856 1.452107 4.096436 2.719760 3.396818 3.672159 2.859890 2.952399 4.511061 4.038589 4.962605 2.813379 3.493122 3.027080 0.000000 2.849943 3.592895 1.935789 4.802121 1.783455 2.447703 3.364049 2.930541 2.201047 4.148958 4.765643 5.659757 3.128262 3.735335 3.086035 0.984492 0.000000 2.943780 3.259574 1.993385 3.823472 3.113042 3.603728 3.835681 3.187893 3.256005 4.760144 3.999345 4.955313 1.876417 2.531953 2.251145 0.976838 1.558713 0.000000 3.874168 3.237339 3.926448 1.649626 5.874890 6.323557 4.436469 3.886715 5.369623 5.190836 2.631097 3.151452 2.874019 3.520176 3.036780 4.390348 4.963127 3.791953 0.000000 3.867504 3.408101 3.661392 2.190747 5.384213 5.767086 4.406408 3.905211 5.003294 5.264176 3.072027 3.778809 1.961591 2.570561 2.298464 3.811622 4.376192 3.076161 0.972246 0.000000 3.768206 3.264121 3.945580 2.097973 5.546909 5.954549 3.795336 3.533597 4.921198 4.485148 2.962787 3.417732 3.023093 3.716504 2.863010 4.514802 4.922170 3.975039 0.971949 1.529970 0.000000 3.517285 3.808008 3.732416 4.266527 3.616555 3.869311 1.488647 2.615007 2.731527 2.027244 4.618363 5.144479 3.707971 4.417204 2.866829 4.264807 4.041223 4.076027 3.823215 3.806427 3.011522 0.000000 3.477986 3.367749 3.859621 3.260357 4.703870 5.075761 2.372457 2.780935 3.867997 2.869120 3.746339 4.140495 3.701337 4.463071 3.078089 4.600608 4.674648 4.301982 2.767684 3.058813 1.854491 1.417457 0.000000 4.743807 5.062196 5.027601 5.487786 4.374063 4.430085 2.355000 3.771318 3.475270 2.367622 5.845219 6.260327 4.885562 5.469970 3.965414 5.534860 5.179898 5.366676 4.949284 4.999846 4.044919 1.377864 2.311576 0.000000 3.889848 4.226792 3.705630 4.514878 3.171905 3.209541 2.340796 3.188511 2.566245 3.108792 4.994328 5.697039 2.677231 3.221371 1.718951 3.729665 3.449108 3.322950 3.772890 3.404706 3.159265 1.434400 2.301960 2.320887 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9477,.9902,-1.6866;-1.7956,.4227,-1.5808;-.8989,1.7011,-.9109;-2.9052,-.7877,-.3587;2.0359,2.3641,-.2021;2.7399,2.3753,.4532;1.3141,-.1749,-1.2231;-.1084,.4303,-1.5933;1.9808,1.4421,-.5195;1.8315,-.4947,-1.9698;-3.0651,-.3142,-1.223;-3.5142,-.9184,-1.8207;-.7625,.6822,2.2926;-.6896,.8295,3.2411;.0663,.2434,2.009;-.6427,2.5783,.2176;.3313,2.7182,.1844;-.8031,2.0818,1.0435;-2.2954,-1.4041,1.0446;-2.0006,-.6894,1.6342;-1.4675,-1.8271,.7612;1.3367,-1.1834,-.1284;.1383,-1.9398,-.1596;2.4479,-1.9903,-.241;1.3533,-.4458,1.1016; 0.7247002 0.6080214 0.4951044 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= 555 RedAO= T EigKep= 4.41D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 615 615 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037469809190 -860.075926781510 -0.038456972320 -860.076126792684 -0.000200011174 -860.076424459942 -0.000297667258 -860.076442614124 -0.000018154182 -860.076443915317 -0.000001301194 -860.076444019476 -0.000000104159 -860.076444034377 -0.000000014901 -860.076444034471 -0.000000000094 -860.076444034558 -0.000000000087 -860.076444035 10 8.572776921259e+02 -3.686254933905e+03 1.145945834189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1485.600S Tue Apr 25 00:50:16 2023 -24.64969 -24.64145 -24.63159 -19.19197 -19.16575 -19.15381 -19.14934 -19.14525 -19.14335 -19.13464 -6.85004 -1.19626 -1.15594 -1.15016 -1.09755 -1.05491 -1.04544 -1.03852 -1.03115 -1.02075 -1.01961 -0.60776 -0.59037 -0.58828 -0.57415 -0.56832 -0.56260 -0.55210 -0.54444 -0.52261 -0.50352 -0.49662 -0.46278 -0.44857 -0.43999 -0.42880 -0.42490 -0.41954 -0.41392 -0.40745 -0.39690 -0.39071 -0.38959 -0.36809 -0.36455 -0.35898 -0.35604 -0.35087 -0.34225 -0.33633 -0.33221 -0.02262 0.00170 0.00866 0.02951 0.04298 0.06174 0.06989 0.07794 0.08120 0.10024 0.10644 0.11883 0.12151 0.12790 0.13128 0.13296 0.14207 0.14684 0.15207 0.15849 0.16853 0.17422 0.18797 0.19096 0.19611 0.20305 0.20743 0.21136 0.21631 0.21887 0.22801 0.22992 0.24423 0.24588 0.24945 0.25296 0.26142 0.26998 0.27262 0.28192 0.28438 0.28727 0.29086 0.29595 0.30518 0.31111 0.31599 0.32291 0.33442 0.34222 0.36354 0.37026 0.37634 0.38383 0.39769 0.41080 0.42509 0.43670 0.44016 0.44423 0.45187 0.45975 0.46614 0.47070 0.48391 0.49138 0.50076 0.50390 0.51428 0.51820 0.53203 0.53252 0.53572 0.55108 0.55520 0.57096 0.58005 0.58776 0.59868 0.60736 0.62113 0.62282 0.63775 0.63950 0.65635 0.66283 0.68542 0.70042 0.70833 0.73013 0.73921 0.74880 0.75336 0.77356 0.78434 0.79397 0.81222 0.81847 0.81929 0.83552 0.84892 0.85675 0.86643 0.88218 0.89141 0.90057 0.90456 0.91503 0.92046 0.93180 0.94584 0.94619 0.95377 0.96507 0.97596 0.98166 0.98534 0.99970 1.00177 1.00737 1.02182 1.03001 1.03496 1.04684 1.05337 1.06084 1.06492 1.07315 1.08720 1.09514 1.10463 1.11612 1.12337 1.13226 1.14420 1.15471 1.15900 1.17471 1.19202 1.19319 1.20208 1.20762 1.21689 1.22536 1.22991 1.24609 1.25550 1.26199 1.27735 1.28501 1.29501 1.30127 1.32131 1.32617 1.33351 1.34486 1.34798 1.36555 1.37110 1.38063 1.38449 1.39513 1.39565 1.40677 1.42034 1.43280 1.43757 1.44112 1.45294 1.47921 1.48354 1.49220 1.50216 1.50744 1.52380 1.53780 1.54891 1.56231 1.57665 1.58418 1.60363 1.60995 1.61797 1.62086 1.64579 1.65210 1.66567 1.67847 1.70084 1.70168 1.71829 1.73141 1.76471 1.77080 1.78977 1.79989 1.82193 1.83327 1.85234 1.88024 1.88359 1.89164 1.93612 1.94193 1.94844 1.99984 2.01645 2.04234 2.04779 2.11239 2.13015 2.13813 2.17018 2.22838 2.23419 2.25617 2.26674 2.27214 2.35746 2.37893 2.40819 2.45344 2.53178 2.55330 2.63270 2.65117 2.68360 2.69187 2.71849 2.72508 2.74415 2.75365 2.77120 2.79952 2.81613 2.83388 2.84752 2.88792 2.90836 2.95153 2.97144 2.98679 3.01756 3.05032 3.11779 3.15104 3.16608 3.19477 3.21156 3.22062 3.23763 3.25322 3.27720 3.29507 3.31253 3.31596 3.32730 3.35822 3.36786 3.37368 3.38044 3.39317 3.40043 3.41468 3.42845 3.43236 3.45717 3.46292 3.46998 3.48456 3.49066 3.50467 3.51868 3.52856 3.54240 3.56560 3.57283 3.62226 3.64457 3.75666 3.77336 3.79452 3.80692 3.86167 3.86868 3.92622 3.95646 3.98437 4.00030 4.02009 4.05177 4.07345 4.08244 4.10124 4.12523 4.14717 4.17679 4.18270 4.19893 4.21271 4.22883 4.28412 4.30163 4.31007 4.33325 4.33854 4.35453 4.37732 4.41235 4.59495 4.61360 4.62256 4.62958 4.64970 4.66676 4.67812 4.68584 4.69255 4.70663 4.71776 4.72773 4.72825 4.75493 4.77525 4.79165 4.79870 4.83022 4.84619 4.86856 4.87319 4.89511 4.92763 4.93570 4.96197 4.97033 4.99701 5.01928 5.02041 5.04182 5.07005 5.07695 5.08486 5.09063 5.10304 5.11027 5.12085 5.15200 5.15838 5.18283 5.19542 5.20510 5.21151 5.22043 5.24201 5.24723 5.26553 5.27190 5.27475 5.30119 5.31535 5.31809 5.33167 5.34618 5.37687 5.38639 5.38983 5.40973 5.42663 5.44101 5.44540 5.45583 5.46895 5.47405 5.50925 5.51487 5.52521 5.54079 5.55292 5.57482 5.59615 5.60304 5.61282 5.62265 5.63393 5.65431 5.70043 5.72424 5.73552 5.74017 5.74965 5.76300 5.77741 5.79148 5.80207 5.82699 5.87310 5.91789 5.92805 6.09476 6.40852 6.46339 6.50563 6.52000 6.55640 6.58825 6.65334 6.65691 6.66125 6.67294 6.67914 6.68175 6.71561 6.74024 6.74476 6.78354 6.82559 6.87058 6.89696 6.90524 6.92060 6.94517 6.96314 6.98334 6.98370 6.99557 7.01156 7.01463 7.02948 7.04128 7.08359 7.10504 7.11506 7.15050 7.17875 7.24453 7.34310 7.37487 7.42082 7.45097 7.46890 7.67941 8.03006 8.06267 14.33231 14.34977 14.35198 14.37049 14.38229 14.38808 14.39093 14.40482 14.40818 14.41066 14.41744 14.42925 14.43620 14.43982 14.45748 14.45887 14.47263 14.47706 14.50674 14.51386 14.57529 14.64637 14.65237 14.65425 14.65903 14.67304 14.68109 14.80728 14.85503 14.96438 15.01001 15.03020 15.03436 15.06729 15.08173 16.00034 19.34746 19.36270 19.36509 19.36889 19.38631 19.39236 19.42592 19.44278 19.45620 19.48110 19.52801 19.58264 19.59486 19.64451 19.65799 49.97108 49.99140 50.00388 50.03197 50.04550 50.06712 50.15284 66.99221 67.06703 67.09272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.812444 0.552944 0.577154 0.467524 -0.634378 0.232301 -0.924677 0.534667 0.386059 0.287826 -0.714159 0.238664 -0.643752 0.267209 0.347991 -0.715291 0.388171 0.350444 -0.608083 0.309810 0.298391 1.165912 -0.459781 -0.430187 -0.462315 -0.00000 -1.1273 1.8164 0.3006 2.1589 -68.0095 -79.6810 -52.2714 9.3660 3.3578 9.5487 -1.3555 -13.0270 14.3825 9.3660 3.3578 9.5487 1.3262 -11.1609 26.7094 -3.3414 8.8303 -19.9020 -4.5264 0.0463 8.1610 -5.1033 -1229.2666 -1090.1866 -440.7134 98.7309 91.0274 33.5102 27.9163 -13.5776 65.9274 -400.4512 -259.5678 -259.5432 74.5970 44.0120 -1.2750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.076444 RMSD=2.384e-09 Dipole=0.7762269,0.3360537,-0.0771751 Quadrupole=-7.2502312,-5.9303049,13.1805361,-7.6895034,-4.4183937,0.565202 PG=C01 [X(B1F3H14O7)] 0 0.7918592036 1.4361358359 1.3956513784 0 1.1613953874 0.6609428229 1.956747551 0 1.3928083138 1.5722005494 0.5413292707 0 1.7233547071 -1.3068269466 1.9994718097 0 -0.2745777182 2.667145927 -1.8200314233 0 -0.6050614088 2.5501061664 -2.7156452485 0 -1.4523498637 1.0394562334 0.1733084197 0 -0.1365642685 1.2341558453 1.0436961956 0 -0.8447961504 2.1155294854 -1.2504646778 0 -2.2620829656 1.3755838089 0.5718465813 0 1.8396923829 -0.5225479283 2.6062238964 0 1.66196496 -0.8074622219 3.5068835946 0 1.7224145403 -0.9216645946 -1.6927827671 0 2.0449882751 -1.3048025988 -2.5147999865 0 0.751635181 -0.8273268166 -1.7853280923 0 2.0370951974 1.7112200172 -0.7525729467 0 1.3551778956 2.1603615022 -1.302560052 0 2.1423139667 0.8239693079 -1.1474500568 0 1.3497714417 -2.3470585275 0.7748827183 0 1.705377864 -2.0241654197 -0.0704258291 0 0.3885273445 -2.2409902025 0.6777055538 0 -1.6890184683 -0.3273823813 -0.366886997 0 -1.1978277088 -1.2887739383 0.5516134024 0 -3.0285867518 -0.5154949795 -0.6289569189 0 -0.9062812425 -0.4306931186 -1.5644480498