Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF169 gas EM64L-G16RevC.01 25-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:.3517,1.7031,1.3573;1.015,.9637,1.5372;.6675,2.1792,.5032;2.4927,-.3863,2.4187;2.8751,.6728,-1.2364;3.0141,.3501,-.3378;-1.8061,.6149,1.0811;-.6196,1.26,1.2192;2.3311,-.0168,-1.6568;-2.5885,1.1169,1.3175;2.0651,-.2113,1.5776;1.6262,-1.0695,1.2856;1.0088,-1.2893,-1.9584;.1707,-.8361,-1.742;.8754,-1.7184,-2.8059;1.2855,2.715,-.7557;1.7927,3.525,-.6742;1.9158,2.0049,-1.0536;.9164,-2.3419,.6851;1.0611,-2.2702,-.2719;-.0447,-2.2566,.7781;-2.0766,-.3311,-.027;-1.1777,-.0259,-1.0864;-1.8034,-1.6369,.4072;-3.3761,-.2066,-.4489; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071819/Gau-5053.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071819/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF169/ #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/ CONF169 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 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 23 17 18 20 21 23 24 25 1.0095 1.0275 1.0765 1.5763 1.5013 0.9596 0.9648 0.9738 1.6517 1.3576 0.9591 1.4819 1.8598 1.0072 1.5759 0.977 0.9592 1.7042 0.9591 0.9951 0.9705 0.9694 1.4226 1.4029 1.3719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 5 2 2 4 9 9 14 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 13 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 106.5918 108.3123 111.1895 104.2252 104.4968 107.1234 116.0503 122.6135 111.6852 162.1327 117.0841 109.7196 107.0322 104.8688 123.245 106.4956 116.6066 104.8972 107.0438 104.4149 109.8179 103.6453 107.7319 109.1015 110.1769 107.8833 110.4934 111.3509 133.1933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 11 13 5 1 1 1 11 13 5 2 3 8 12 14 18 2 3 8 12 14 18 11 16 7 19 23 16 11 16 7 19 23 16 13 6 12 7 2 2 13 6 12 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.8319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4459 176.0413 177.8386 170.4047 167.5528 176.5563 180.1381 178.3352 174.529 183.4115 179.9013 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 9 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 13 13 19 19 19 19 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 13 13 3 17 3 17 23 24 25 23 24 25 14 15 20 21 20 21 22 22 14 14 14 151.3279 -63.6595 -92.4623 52.5503 132.4809 -103.7731 -110.3077 13.4383 -100.8394 15.5042 143.3486 -100.3078 45.2801 -65.1048 -27.9043 94.0562 80.4818 -157.5578 -22.2412 94.6254 -142.8446 122.3968 -120.7366 1.7934 50.3693 172.058 87.0798 -22.4521 -143.5948 106.8733 -117.5035 108.4605 110.0671 -7.5902 -129.5286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 814.7240195702 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= 1.77D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00269 0.00337 0.00414 0.00619 0.00653 0.01049 0.01224 0.01332 0.01381 0.02029 0.02072 0.02590 0.02748 0.02985 0.03173 0.03626 0.03877 0.03899 0.04486 0.04774 0.05308 0.05547 0.05873 0.06171 0.06451 0.07130 0.07373 0.08385 0.08978 0.09148 0.09601 0.10317 0.10760 0.11166 0.11925 0.12125 0.12772 0.13648 0.14327 0.14521 0.15619 0.17069 0.17935 0.18164 0.19370 0.21265 0.22656 0.29637 0.31403 0.34687 0.37649 0.42830 0.43717 0.45875 0.48815 0.48983 0.50673 0.52317 0.52801 0.54418 0.55107 0.55515 0.55679 0.55702 0.56359 0.56533 1.92091 4.93658 -1.40619876e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.89225 1.92225 2.05955 3.10600 2.93338 1.81872 1.83495 1.84305 3.18728 2.54164 1.81583 2.80560 3.55201 1.90676 3.01465 1.85145 1.81815 3.23913 1.81653 1.87819 1.83964 1.84132 2.71126 2.67508 2.60521 1.86232 1.90268 1.95051 1.82580 1.83207 1.94665 2.07687 2.10110 1.95132 2.82445 2.11031 1.92052 1.87542 1.78939 2.19265 1.86764 2.16122 1.81981 1.88395 1.87637 1.92552 1.80982 1.86751 1.90600 1.92131 1.87364 1.94399 1.94884 2.32915 2.98249 2.97004 3.06846 3.08126 2.83208 2.86310 3.07238 3.12623 3.11397 3.00895 3.19546 3.15394 2.66280 -1.06207 -1.57794 0.98037 2.20132 -1.84502 -2.02459 0.21225 -1.80907 0.30543 2.44396 -1.72473 0.79446 -1.17680 -0.43374 1.83822 1.48464 -2.52659 -0.39237 1.63041 -2.50735 2.17526 -2.08515 0.06028 0.81560 2.94247 1.55314 -0.38073 -2.36581 1.98349 -2.13926 1.78051 2.20533 0.16113 -1.97730 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00007 -0.00048 -0.00030 -0.00026 -0.00000 -0.00000 -0.00001 -0.00028 0.00088 -0.00001 -0.00015 0.00021 0.00005 -0.00031 -0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00005 0.00005 0.00002 -0.00011 -0.00030 0.00008 0.00002 -0.00028 0.00028 0.00020 0.00005 0.00004 -0.00052 -0.00011 0.00043 0.00002 -0.00020 0.00031 0.00003 -0.00026 0.00017 -0.00003 0.00004 -0.00006 0.00007 -0.00008 0.00010 0.00010 -0.00008 0.00002 -0.00006 0.00051 -0.00015 -0.00003 -0.00019 0.00002 -0.00031 0.00004 0.00003 0.00025 0.00000 0.00014 0.00031 -0.00017 -0.00070 -0.00009 -0.00104 -0.00043 -0.00019 0.00023 -0.00032 0.00009 0.00025 0.00015 0.00061 0.00051 -0.00091 -0.00072 0.00030 0.00004 0.00029 0.00003 0.00077 0.00069 0.00074 0.00133 0.00125 0.00130 0.00049 0.00057 0.00021 0.00012 0.00041 0.00032 -0.00090 -0.00128 0.00096 0.00092 0.00104 -0.00001 -0.00003 -0.00004 0.00025 0.00015 0.00000 -0.00001 0.00001 0.00033 0.00004 -0.00002 0.00010 -0.00035 0.00001 -0.00009 0.00002 -0.00000 -0.00029 0.00000 -0.00004 -0.00001 -0.00000 -0.00015 -0.00006 0.00004 0.00001 0.00016 -0.00013 0.00007 0.00006 -0.00004 0.00005 0.00018 0.00019 0.00006 -0.00018 -0.00027 0.00000 0.00014 0.00000 0.00000 0.00021 -0.00006 -0.00010 0.00007 -0.00007 0.00001 -0.00003 -0.00004 -0.00001 0.00010 0.00003 -0.00003 0.00021 0.00007 0.00008 -0.00006 0.00017 -0.00002 -0.00006 -0.00008 -0.00014 0.00022 -0.00013 -0.00009 0.00010 -0.00023 0.00053 -0.00025 0.00050 0.00026 -0.00019 0.00020 -0.00025 -0.00018 -0.00019 -0.00032 -0.00033 0.00007 -0.00002 0.00009 0.00028 0.00017 0.00036 -0.00041 -0.00033 -0.00041 0.00031 0.00038 0.00030 -0.00011 0.00004 0.00013 0.00010 -0.00027 -0.00030 0.00016 0.00007 0.00014 0.00015 0.00012 0.00004 0.00004 -0.00052 -0.00005 -0.00011 0.00000 -0.00001 0.00000 0.00004 0.00091 -0.00002 -0.00005 -0.00013 0.00006 -0.00040 0.00000 -0.00000 -0.00034 0.00001 0.00000 -0.00002 0.00001 -0.00010 -0.00001 0.00007 -0.00010 -0.00015 -0.00005 0.00009 -0.00022 0.00024 0.00026 0.00022 0.00023 -0.00047 -0.00029 0.00015 0.00002 -0.00005 0.00031 0.00004 -0.00005 0.00011 -0.00012 0.00011 -0.00012 0.00008 -0.00011 0.00006 0.00008 0.00002 0.00004 -0.00010 0.00072 -0.00008 0.00005 -0.00026 0.00019 -0.00034 -0.00002 -0.00005 0.00011 0.00023 0.00002 0.00021 -0.00006 -0.00092 0.00044 -0.00129 0.00007 0.00008 0.00004 -0.00012 -0.00015 0.00006 -0.00005 0.00029 0.00018 -0.00085 -0.00074 0.00039 0.00031 0.00047 0.00039 0.00036 0.00036 0.00033 0.00164 0.00163 0.00161 0.00038 0.00061 0.00033 0.00021 0.00014 0.00002 -0.00074 -0.00120 0.00110 0.00107 0.00115 1.89229 1.92228 2.05903 3.10595 2.93327 1.81872 1.83493 1.84306 3.18732 2.54255 1.81581 2.80556 3.55188 1.90682 3.01425 1.85145 1.81815 3.23879 1.81654 1.87819 1.83962 1.84133 2.71116 2.67507 2.60528 1.86221 1.90253 1.95046 1.82588 1.83185 1.94688 2.07712 2.10132 1.95155 2.82399 2.11002 1.92067 1.87544 1.78934 2.19297 1.86768 2.16117 1.81992 1.88382 1.87648 1.92540 1.80990 1.86740 1.90606 1.92140 1.87366 1.94404 1.94875 2.32987 2.98241 2.97009 3.06821 3.08145 2.83174 2.86308 3.07233 3.12634 3.11419 3.00896 3.19567 3.15388 2.66188 -1.06164 -1.57923 0.98044 2.20140 -1.84498 -2.02471 0.21210 -1.80900 0.30539 2.44425 -1.72455 0.79362 -1.17754 -0.43335 1.83853 1.48510 -2.52620 -0.39201 1.63076 -2.50702 2.17690 -2.08352 0.06189 0.81598 2.94308 1.55348 -0.38052 -2.36567 1.98351 -2.14001 1.77931 2.20643 0.16220 -1.97614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.001394 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.917577e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 23 17 18 20 21 23 24 25 1.0013 1.0172 1.0899 1.6436 1.5523 0.9624 0.971 0.9753 1.6866 1.345 0.9609 1.4847 1.8796 1.009 1.5953 0.9797 0.9621 1.7141 0.9613 0.9939 0.9735 0.9744 1.4347 1.4156 1.3786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 5 2 2 4 9 9 14 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 13 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 106.7028 109.0155 111.7561 104.6104 104.9702 111.5346 118.9958 120.384 111.8025 161.8292 120.9121 110.0374 107.4534 102.5243 125.6297 107.0079 123.829 104.2676 107.9423 107.5083 110.3243 103.6953 107.0005 109.2057 110.0831 107.3518 111.3826 111.6606 133.4502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 11 13 5 1 1 1 11 13 2 3 8 12 14 18 2 3 8 12 14 11 16 7 19 23 16 11 16 7 19 23 13 6 12 7 2 2 13 6 12 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1706 175.81 176.5431 162.266 164.0435 176.0344 179.1197 178.4173 172.3999 183.0864 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 9 15 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 13 13 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 13 13 3 17 3 17 23 24 25 23 24 25 14 15 20 21 20 21 22 22 14 14 152.5673 -60.8524 -90.4094 56.171 126.1264 -105.7118 -116.0005 12.1613 -103.652 17.4999 140.0284 -98.8196 45.5193 -67.4256 -24.8512 105.3222 85.0634 -144.7632 -22.4812 93.4154 -143.6606 124.6331 -119.4702 3.4538 46.7304 168.591 88.9886 -21.8145 -135.5511 113.6458 -122.5706 102.0157 126.3561 9.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260744499 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:.3517,1.7031,1.3573;1.015,.9637,1.5372;.6675,2.1792,.5032;2.4927,-.3863,2.4187;2.8751,.6728,-1.2364;3.0141,.3501,-.3378;-1.8061,.6149,1.0811;-.6196,1.26,1.2192;2.3311,-.0168,-1.6568;-2.5885,1.1169,1.3175;2.0651,-.2113,1.5777;1.6262,-1.0695,1.2856;1.0088,-1.2893,-1.9584;.1707,-.8361,-1.742;.8754,-1.7184,-2.8059;1.2855,2.715,-.7557;1.7927,3.525,-.6742;1.9158,2.0049,-1.0536;.9164,-2.3419,.6851;1.0611,-2.2702,-.2719;-.0447,-2.2566,.7781;-2.0766,-.3311,-.027;-1.1777,-.0259,-1.0864;-1.8034,-1.6369,.4072;-3.3761,-.2066,-.4489; 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0.8161239 0.5341738 0.4700280 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= 1.67D-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 -2.02856131e+00 -4.03624295e-01 6.27308038e-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 0.001631305 0.000870823 -0.000255210 -0.001184114 0.001738134 -0.000300609 -0.000989265 -0.001088611 0.002274131 0.002026664 -0.000741569 0.002365866 0.000295828 0.002018537 -0.001059819 0.000553355 -0.001930128 0.003911533 0.000573207 0.001677790 0.001770168 -0.000842206 -0.000737255 -0.000268464 -0.001183951 -0.003006611 -0.001390639 -0.002217989 0.000097690 0.000187417 0.001647075 0.001949919 -0.001750336 0.000096701 -0.001595314 0.000457515 0.003446086 0.000050966 0.002754055 -0.003861124 0.001290409 0.000110021 -0.000413780 -0.001511465 -0.002984792 -0.001071065 0.000392320 -0.000410886 0.001243942 0.003169627 -0.000998147 0.000963430 0.000305512 -0.000939570 0.001510221 0.000223698 0.000947888 0.000359832 -0.000374785 -0.003338118 -0.005049419 -0.000366762 0.000120134 -0.002670962 0.001402111 0.002353834 0.007473352 0.001896145 -0.004946049 0.005042825 -0.007280063 0.002735973 -0.007379949 0.001548883 -0.001345895 0.007473352 0.002406363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031211062732 -860.031212679732 -0.000001617000 -860.031212672188 0.000000007544 -860.031212704593 -0.000000032406 -860.031212704973 -0.000000000380 -860.031212704992 -0.000000000020 -860.031212705023 -0.000000000030 -860.031212705 7 8.574080491108e+02 -3.672347363924e+03 1.139010906600e+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) PT16102.900S Tue Apr 25 02:07:05 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 -0.671216 0.429026 0.457542 0.314190 -0.592571 0.281818 -0.887410 0.577342 0.358456 0.316805 -0.779143 0.428345 -0.710055 0.334225 0.308606 -0.691446 0.289373 0.418716 -0.602619 0.326194 0.318079 0.991091 -0.422220 -0.414800 -0.378328 -0.00000 -24.64364 -24.63655 -24.62764 -19.18836 -19.16291 -19.15898 -19.15138 -19.14333 -19.13658 -19.13483 -6.85478 -1.19347 -1.15147 -1.14756 -1.09425 -1.05333 -1.04746 -1.04196 -1.02680 -1.02384 -1.01864 -0.60361 -0.59606 -0.58963 -0.57620 -0.57033 -0.56643 -0.54647 -0.54529 -0.52055 -0.50200 -0.49284 -0.46870 -0.44749 -0.44101 -0.42727 -0.41996 -0.41508 -0.40612 -0.40066 -0.38849 -0.38543 -0.38368 -0.36383 -0.36263 -0.36078 -0.35394 -0.34952 -0.33746 -0.33571 -0.33192 -0.01827 0.00675 0.01432 0.02083 0.05186 0.05883 0.06903 0.07909 0.08683 0.09259 0.10992 0.11830 0.12254 0.12783 0.12891 0.14201 0.14842 0.15623 0.16094 0.17119 0.17509 0.18758 0.18979 0.19329 0.20309 0.21072 0.21485 0.22093 0.22531 0.22919 0.23714 0.24360 0.24522 0.25143 0.25776 0.26293 0.27199 0.27634 0.27725 0.28273 0.29579 0.30147 0.30924 0.31039 0.32179 0.33078 0.33609 0.33881 0.35916 0.36121 0.36509 0.38464 0.39200 0.40821 0.41921 0.42323 0.43976 0.46212 0.47487 0.48586 0.49938 0.50587 0.51032 0.52173 0.52852 0.54284 0.54441 0.54617 0.56098 0.57049 0.57961 0.58280 0.60373 0.61558 0.62643 0.63344 0.63661 0.66102 0.67889 0.76611 0.91213 0.92319 0.93364 0.94994 0.96171 0.96411 0.96700 0.97817 0.98556 1.00262 1.01335 1.02120 1.02522 1.03670 1.04988 1.05266 1.06441 1.07553 1.09030 1.09375 1.10740 1.14211 1.18835 1.21089 1.22292 1.24363 1.26825 1.28238 1.29872 1.30519 1.31430 1.31725 1.33686 1.34437 1.36190 1.36587 1.37783 1.38774 1.40292 1.41628 1.41801 1.42959 1.43249 1.44462 1.44782 1.46328 1.47442 1.49452 1.50910 1.51774 1.51988 1.53267 1.54851 1.56069 1.58056 1.59651 1.61916 1.62749 1.65666 1.67287 1.69903 1.70637 1.73600 1.75621 1.77194 1.79058 1.79703 1.85600 1.89878 1.99730 1.99989 2.01393 2.01997 2.04727 2.05189 2.06935 2.11433 2.14401 2.17652 2.20461 2.20828 2.24271 2.26519 2.27889 2.28868 2.34060 2.36785 2.38399 2.41518 2.42740 2.47969 2.49653 2.51100 2.58817 2.61453 2.62566 2.65755 2.69835 2.73116 2.73935 2.76355 2.79793 2.84728 2.85026 3.06052 3.06446 3.08163 3.08727 3.10610 3.12472 3.13927 3.14383 3.15504 3.17444 3.18261 3.18961 3.24913 3.27173 3.27846 3.28911 3.30919 3.32879 3.33114 3.34933 3.48291 3.60598 3.64053 3.66527 3.70453 3.73620 3.75881 3.79676 3.80658 3.81472 3.82216 3.82511 3.84076 3.85641 3.86792 3.87494 3.89400 3.89747 3.90484 3.91160 3.92157 3.93723 3.98160 3.99966 4.10143 4.24135 4.25650 4.37318 4.65755 4.67404 4.95232 4.97790 4.98520 4.99503 5.00792 5.01430 5.08084 5.26403 5.35375 5.37033 5.39844 5.44563 5.45852 5.52875 5.63546 5.64249 5.64688 5.66205 5.68653 5.70289 5.88610 6.31602 6.34129 6.37108 6.41782 6.43070 6.48613 6.50811 6.62664 6.68463 14.55147 49.85260 49.88514 49.89626 49.90328 49.90961 49.93345 49.94588 66.83882 66.85018 66.85735 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 -0.625574 0.416070 0.434951 0.318334 -0.616126 0.298035 -0.872025 0.572573 0.361240 0.320429 -0.782082 0.420821 -0.691651 0.312863 0.313841 -0.683997 0.296120 0.401191 -0.602878 0.324378 0.311564 0.978572 -0.419232 -0.418246 -0.369172 -0.00000 -1.79247767e+00 -5.24219803e-01 4.49293526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5560 -1.3324 1.1420 4.8823 -75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488 -10.3744 5.9465 4.4279 1.3422 -1.2296 -7.1488 -30.2638 -21.6511 2.7390 -6.1629 -32.1778 26.0878 -19.4537 20.0081 -28.5826 -17.2267 -1636.3668 -811.1877 -479.3802 63.6278 -6.2472 27.8848 -52.4819 -54.0602 -36.5188 -303.0374 -315.3437 -218.2879 22.5334 39.7303 -5.6939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0312127 3.551E-9 1.96E-5 -7.3244671,1.9486965,5.3757706,-1.7001061,0.5014086,5.3575968 C01 [X(B1F3H14O7)] 1.6310955 0.9202432 0.4269977 -0.000023694 -0.000033953 0.000018427 -0.000003946 -0.000002091 0.000008473 -0.000010879 0.000002811 -0.000012018 -0.000007967 0.000011499 0.000012186 0.000006588 -0.000025720 0.000004676 0.000003735 0.000008402 0.000007175 -0.000024021 0.000022922 -0.000000243 0.000038258 0.000042329 -0.000000847 -0.000008186 -0.000006416 -0.000020790 0.000011800 -0.000003477 0.000014747 0.000048183 -0.000009953 -0.000021025 -0.000039357 -0.000010880 0.000007443 0.000037576 0.000003690 -0.000006635 -0.000035502 0.000014711 0.000007816 -0.000007263 -0.000000059 0.000004922 -0.000007948 -0.000007108 0.000002519 0.000006972 -0.000003567 -0.000010498 -0.000008233 0.000030266 0.000004534 0.000020252 -0.000001780 -0.000001001 -0.000007784 -0.000000049 0.000005426 -0.000004505 0.000006317 0.000001126 0.000066686 -0.000029435 -0.000053367 -0.000014342 -0.000015815 0.000028562 -0.000014330 0.000011212 0.000006807 -0.000022092 -0.000003857 -0.000008414 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF169 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; Optimization 7H2O-BF3/ CONF169 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/CONF169/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 23 17 18 20 21 23 24 25 1.0013 1.0172 1.0899 1.6436 1.5523 0.9624 0.971 0.9753 1.6866 1.345 0.9609 1.4847 1.8796 1.009 1.5953 0.9797 0.9621 1.7141 0.9613 0.9939 0.9735 0.9744 1.4347 1.4156 1.3786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 6 6 9 8 8 10 5 2 2 4 9 9 14 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 13 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 106.7028 109.0155 111.7561 104.6104 104.9702 111.5346 118.9958 120.384 111.8025 161.8292 120.9121 110.0374 107.4534 102.5243 125.6297 107.0079 123.829 104.2676 107.9423 107.5083 110.3243 103.6953 107.0005 109.2057 110.0831 107.3518 111.3826 111.6606 133.4502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 11 13 5 1 1 1 11 13 5 2 3 8 12 14 18 2 3 8 12 14 18 11 16 7 19 23 16 11 16 7 19 23 16 13 6 12 7 2 2 13 6 12 7 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.8839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1706 175.81 176.5431 162.266 164.0435 176.0344 179.1197 178.4173 172.3999 183.0864 180.7075 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 9 15 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 13 13 19 19 19 19 23 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 13 13 3 17 3 17 23 24 25 23 24 25 14 15 20 21 20 21 22 22 14 14 14 152.5673 -60.8524 -90.4094 56.171 126.1264 -105.7118 -116.0005 12.1613 -103.652 17.4999 140.0284 -98.8196 45.5193 -67.4256 -24.8512 105.3222 85.0634 -144.7632 -22.4812 93.4154 -143.6606 124.6331 -119.4702 3.4538 46.7304 168.591 88.9886 -21.8145 -135.5511 113.6458 -122.5706 102.0157 126.3561 9.2318 -113.2908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00052 0.00101 0.00177 0.00236 0.00255 0.00526 0.00610 0.00690 0.00716 0.00858 0.00899 0.01050 0.01149 0.01276 0.01397 0.01419 0.01700 0.01918 0.02032 0.02071 0.02261 0.02363 0.02656 0.02805 0.03022 0.03113 0.03240 0.03608 0.03959 0.04435 0.04892 0.05127 0.05645 0.06087 0.06472 0.07028 0.07258 0.08218 0.08494 0.08693 0.09038 0.10240 0.11037 0.13506 0.13634 0.16104 0.17078 0.22371 0.24043 0.26931 0.28375 0.28798 0.37673 0.39788 0.40733 0.41542 0.43515 0.47139 0.48062 0.48726 0.48947 0.49484 0.53918 0.54079 0.54283 0.54334 1.27545 2.40067 Angle between quadratic step and forces= 77.93 degrees. 1 2 3 0.00124502 0.00000360 0.00000000 0.00000288 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.89225 1.92225 2.05955 3.10600 2.93338 1.81872 1.83495 1.84305 3.18728 2.54164 1.81583 2.80560 3.55201 1.90676 3.01465 1.85145 1.81815 3.23913 1.81653 1.87819 1.83964 1.84132 2.71126 2.67508 2.60521 1.86232 1.90268 1.95051 1.82580 1.83207 1.94665 2.07687 2.10110 1.95132 2.82445 2.11031 1.92052 1.87542 1.78939 2.19265 1.86764 2.16122 1.81981 1.88395 1.87637 1.92552 1.80982 1.86751 1.90600 1.92131 1.87364 1.94399 1.94884 2.32915 2.98249 2.97004 3.06846 3.08126 2.83208 2.86310 3.07238 3.12623 3.11397 3.00895 3.19546 3.15394 2.66280 -1.06207 -1.57794 0.98037 2.20132 -1.84502 -2.02459 0.21225 -1.80907 0.30543 2.44396 -1.72473 0.79446 -1.17680 -0.43374 1.83822 1.48464 -2.52659 -0.39237 1.63041 -2.50735 2.17526 -2.08515 0.06028 0.81560 2.94247 1.55314 -0.38073 -2.36581 1.98349 -2.13926 1.78051 2.20533 0.16113 -1.97730 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00018 -0.00135 -0.00079 -0.00061 0.00001 -0.00002 0.00004 0.00067 0.00218 -0.00007 -0.00021 -0.00078 0.00017 -0.00067 0.00009 -0.00000 -0.00105 0.00000 -0.00006 -0.00001 0.00006 -0.00020 0.00022 0.00010 0.00006 -0.00008 -0.00057 0.00011 0.00004 0.00010 0.00181 0.00056 0.00067 -0.00040 -0.00126 -0.00054 0.00006 -0.00017 0.00059 -0.00004 0.00052 0.00026 -0.00006 -0.00017 0.00011 0.00002 -0.00034 0.00023 0.00031 0.00001 0.00017 -0.00038 0.00076 0.00052 -0.00007 -0.00086 0.00069 -0.00050 -0.00006 -0.00019 -0.00024 0.00052 -0.00030 0.00001 -0.00007 -0.00501 0.00085 -0.00563 0.00022 0.00132 -0.00033 0.00081 -0.00085 -0.00145 -0.00090 -0.00110 -0.00055 -0.00024 -0.00040 0.00049 0.00129 0.00068 0.00148 0.00104 0.00099 0.00087 0.00673 0.00668 0.00656 0.00037 0.00056 0.00082 0.00078 -0.00106 -0.00109 -0.00191 -0.00254 0.00166 0.00156 0.00192 0.00021 0.00018 -0.00135 -0.00079 -0.00061 0.00001 -0.00002 0.00004 0.00067 0.00218 -0.00007 -0.00021 -0.00078 0.00017 -0.00067 0.00009 -0.00000 -0.00105 0.00000 -0.00006 -0.00001 0.00006 -0.00020 0.00022 0.00010 0.00006 -0.00008 -0.00057 0.00011 0.00004 0.00010 0.00180 0.00055 0.00066 -0.00040 -0.00126 -0.00054 0.00006 -0.00017 0.00059 -0.00004 0.00052 0.00026 -0.00006 -0.00017 0.00011 0.00002 -0.00034 0.00023 0.00031 0.00001 0.00017 -0.00038 0.00076 0.00052 -0.00007 -0.00086 0.00069 -0.00050 -0.00006 -0.00019 -0.00024 0.00052 -0.00030 0.00001 -0.00007 -0.00501 0.00085 -0.00563 0.00022 0.00132 -0.00033 0.00081 -0.00084 -0.00145 -0.00090 -0.00110 -0.00055 -0.00024 -0.00040 0.00049 0.00129 0.00068 0.00148 0.00104 0.00099 0.00087 0.00673 0.00668 0.00656 0.00036 0.00056 0.00082 0.00078 -0.00106 -0.00109 -0.00191 -0.00254 0.00166 0.00156 0.00192 1.89246 1.92242 2.05820 3.10521 2.93277 1.81873 1.83493 1.84309 3.18795 2.54382 1.81576 2.80539 3.55123 1.90693 3.01398 1.85153 1.81815 3.23808 1.81653 1.87812 1.83963 1.84139 2.71106 2.67530 2.60531 1.86238 1.90260 1.94995 1.82591 1.83211 1.94675 2.07867 2.10165 1.95198 2.82405 2.10905 1.91997 1.87547 1.78922 2.19324 1.86760 2.16175 1.82007 1.88389 1.87620 1.92563 1.80984 1.86717 1.90623 1.92162 1.87366 1.94416 1.94846 2.32990 2.98301 2.96996 3.06761 3.08195 2.83158 2.86304 3.07219 3.12599 3.11449 3.00864 3.19547 3.15387 2.65779 -1.06123 -1.58358 0.98059 2.20264 -1.84535 -2.02378 0.21141 -1.81052 0.30453 2.44286 -1.72528 0.79422 -1.17719 -0.43325 1.83951 1.48531 -2.52511 -0.39133 1.63140 -2.50648 2.18199 -2.07847 0.06684 0.81596 2.94302 1.55396 -0.37995 -2.36687 1.98240 -2.14117 1.77797 2.20699 0.16268 -1.97538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.006059 0.001245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.161083e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 815.9233536135 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) -0.0261581058 0.000000 1.001335 0.000000 1.017209 1.619528 0.000000 3.277856 2.291949 3.745574 0.000000 3.699801 3.266718 3.173760 3.641117 0.000000 3.320853 2.672512 3.034914 2.679747 0.971013 0.000000 2.433026 2.883343 2.984570 4.742964 5.122465 4.865987 0.000000 1.089868 1.703421 1.744810 3.850607 4.237017 3.923114 1.344976 0.000000 4.020596 3.600655 3.572542 3.996028 0.975302 1.540080 4.978833 4.323817 0.000000 3.036848 3.647629 3.551638 5.578580 5.969787 5.752831 0.960898 1.996307 5.849869 0.000000 2.635766 1.643624 3.012420 0.962423 2.912095 2.005838 4.047933 3.152410 3.192048 4.930322 0.000000 3.111174 2.203651 3.529419 1.589619 3.152480 2.345978 3.898051 3.310535 3.121646 4.830353 1.009013 0.000000 4.680166 4.323834 4.460072 4.792088 2.822740 3.080834 4.677154 4.539464 1.879642 5.529694 3.955318 3.404949 0.000000 4.178805 3.996587 3.983308 4.894008 3.117923 3.357114 3.866131 3.871641 2.300359 4.665411 3.987587 3.469875 0.979744 0.000000 5.584003 5.273898 5.312851 5.712532 3.536327 3.917082 5.408412 5.388641 2.562371 6.206080 4.899402 4.317130 0.962126 1.561100 0.000000 2.560381 2.920581 1.552278 4.628032 2.656276 2.974552 4.198034 3.152316 3.147400 4.734763 3.858670 4.361091 4.358770 4.010869 5.068853 0.000000 3.217628 3.592011 2.234950 5.158849 3.173623 3.526160 5.028629 3.926103 3.808360 5.488655 4.494492 5.113974 5.191563 4.910187 5.861685 0.961265 0.000000 2.908539 2.944191 2.039078 4.242543 1.686634 2.152606 4.514272 3.506407 2.236866 5.192569 3.451842 3.890999 3.677698 3.525335 4.386018 0.993893 1.581294 0.000000 4.180105 3.467266 4.567890 3.094998 3.893346 3.346736 4.088669 4.000330 3.445965 5.010706 2.597756 1.595286 2.831784 2.945388 3.566395 5.293906 6.154861 4.775669 0.000000 4.436550 3.800645 4.619508 3.631394 3.449928 3.116949 4.368127 4.272549 2.813513 5.297193 2.996484 2.104057 1.931937 2.231673 2.617581 5.075117 5.941091 4.456910 0.973497 0.000000 4.053660 3.515033 4.528966 3.625994 4.417733 3.944425 3.427011 3.627992 3.934174 4.294603 3.069213 2.138732 3.068067 2.886776 3.758420 5.391818 6.303984 5.020073 0.974387 1.531759 0.000000 3.421646 3.649359 3.734361 5.207372 5.016672 4.900536 1.484662 2.456248 4.596951 2.046279 4.409663 3.971053 3.777075 2.894666 4.345972 4.592180 5.516799 4.689752 3.621557 3.674619 2.854422 0.000000 3.279634 3.450637 3.221791 5.007447 3.884302 3.984982 2.346975 2.639335 3.390549 3.030197 4.086447 3.719196 2.663264 1.714074 3.234009 3.645291 4.589164 3.591270 3.473489 3.193130 3.015649 1.434738 0.000000 4.042307 3.935981 4.522507 4.889647 5.270152 4.988587 2.364500 3.199714 4.762585 3.013267 4.217091 3.520866 3.693183 3.044769 4.248707 5.463202 6.410981 5.363454 2.744795 2.977177 1.810534 1.415593 2.296480 0.000000 4.547902 4.928606 4.780479 6.578419 6.178081 6.173557 2.347438 3.521890 5.701216 2.350587 5.784573 5.340494 4.699907 3.764336 5.064529 5.504850 6.381383 5.709252 4.852281 4.832958 4.020755 1.378616 2.324081 2.311959 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:-.7055,-1.8597,1.0996;-1.1233,-1.0356,1.4857;-1.2035,-2.063,.2363;-2.2304,.5506,2.715;-2.8924,.3895,-.8618;-2.7993,.5148,.0966;1.6478,-1.3482,.7528;.3528,-1.6706,.9205;-2.2507,1.0102,-1.2545;2.3077,-2.0464,.7702;-1.8337,.4008,1.851;-1.1904,1.1586,1.6778;-.6705,1.9722,-1.5874;.0124,1.2698,-1.575;-.499,2.5179,-2.361;-2.0595,-2.1252,-1.0572;-2.7637,-2.7631,-1.2027;-2.4499,-1.2147,-1.1366;-.1758,2.2859,1.1832;-.3884,2.484,.254;.7307,1.9308,1.1417;2.0347,-.2467,-.1644;.9565,-.0782,-1.0959;2.1467,.9561,.5737;3.2122,-.5594,-.8096; 0.8161239 0.5341738 0.4700280 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= 1.67D-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 -860.031212705043 -860.031212705 1 8.574080503175e+02 -3.672347362658e+03 1.139010904128e+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= 3.54D+01 1.15D+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= 2.11D+00 1.75D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.01D-02 1.78D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.49D-04 1.02D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.82D-07 4.60D-05. 58 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.05D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.60D-13 4.21D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.42D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.164 -0.034 75.914 0.112 -0.240 71.686 91.026 -0.387 89.025 -0.442 -0.233 86.912 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3862.500S Tue Apr 25 02:15:26 2023 -24.64364 -24.63655 -24.62764 -19.18836 -19.16291 -19.15898 -19.15138 -19.14333 -19.13658 -19.13483 -6.85478 -1.19347 -1.15147 -1.14756 -1.09425 -1.05333 -1.04746 -1.04196 -1.02680 -1.02384 -1.01863 -0.60361 -0.59606 -0.58963 -0.57620 -0.57033 -0.56643 -0.54647 -0.54529 -0.52055 -0.50200 -0.49284 -0.46870 -0.44749 -0.44101 -0.42727 -0.41996 -0.41508 -0.40612 -0.40066 -0.38849 -0.38543 -0.38368 -0.36383 -0.36263 -0.36078 -0.35394 -0.34952 -0.33746 -0.33571 -0.33192 -0.01827 0.00675 0.01432 0.02083 0.05186 0.05883 0.06903 0.07909 0.08683 0.09259 0.10992 0.11830 0.12254 0.12783 0.12891 0.14201 0.14842 0.15623 0.16094 0.17119 0.17509 0.18758 0.18979 0.19329 0.20309 0.21072 0.21485 0.22093 0.22531 0.22919 0.23714 0.24360 0.24522 0.25143 0.25776 0.26293 0.27199 0.27634 0.27725 0.28273 0.29579 0.30147 0.30924 0.31039 0.32179 0.33078 0.33609 0.33881 0.35916 0.36121 0.36509 0.38464 0.39200 0.40821 0.41921 0.42323 0.43976 0.46212 0.47487 0.48586 0.49938 0.50587 0.51032 0.52173 0.52852 0.54284 0.54441 0.54617 0.56098 0.57049 0.57961 0.58280 0.60373 0.61558 0.62643 0.63344 0.63661 0.66102 0.67889 0.76611 0.91213 0.92319 0.93364 0.94994 0.96171 0.96411 0.96700 0.97817 0.98556 1.00262 1.01335 1.02120 1.02522 1.03670 1.04988 1.05266 1.06441 1.07553 1.09030 1.09375 1.10740 1.14211 1.18835 1.21089 1.22292 1.24363 1.26825 1.28238 1.29872 1.30519 1.31430 1.31725 1.33686 1.34437 1.36190 1.36587 1.37783 1.38774 1.40292 1.41627 1.41801 1.42959 1.43249 1.44462 1.44782 1.46328 1.47442 1.49452 1.50910 1.51774 1.51988 1.53267 1.54851 1.56069 1.58056 1.59651 1.61916 1.62749 1.65666 1.67287 1.69903 1.70637 1.73600 1.75621 1.77194 1.79058 1.79703 1.85600 1.89878 1.99730 1.99989 2.01393 2.01997 2.04727 2.05189 2.06935 2.11433 2.14401 2.17652 2.20461 2.20828 2.24271 2.26519 2.27889 2.28868 2.34060 2.36785 2.38399 2.41518 2.42740 2.47969 2.49653 2.51100 2.58817 2.61453 2.62566 2.65755 2.69835 2.73116 2.73935 2.76355 2.79793 2.84728 2.85026 3.06052 3.06446 3.08163 3.08727 3.10610 3.12472 3.13927 3.14383 3.15504 3.17444 3.18261 3.18961 3.24913 3.27173 3.27846 3.28911 3.30919 3.32879 3.33114 3.34933 3.48291 3.60598 3.64053 3.66527 3.70453 3.73620 3.75881 3.79676 3.80658 3.81472 3.82216 3.82511 3.84076 3.85641 3.86792 3.87494 3.89400 3.89747 3.90484 3.91160 3.92157 3.93723 3.98160 3.99966 4.10143 4.24135 4.25650 4.37318 4.65755 4.67404 4.95231 4.97790 4.98520 4.99503 5.00792 5.01430 5.08084 5.26403 5.35375 5.37033 5.39844 5.44563 5.45852 5.52875 5.63546 5.64249 5.64688 5.66205 5.68653 5.70289 5.88610 6.31602 6.34129 6.37108 6.41782 6.43070 6.48613 6.50811 6.62664 6.68463 14.55147 49.85260 49.88514 49.89626 49.90328 49.90961 49.93345 49.94588 66.83882 66.85018 66.85735 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 -0.625574 0.416070 0.434951 0.318334 -0.616126 0.298035 -0.872025 0.572573 0.361240 0.320429 -0.782082 0.420821 -0.691651 0.312863 0.313841 -0.683997 0.296120 0.401191 -0.602878 0.324378 0.311564 0.978572 -0.419232 -0.418246 -0.369172 -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 0.798019 0.043149 -0.551596 -0.042926 -0.064947 0.013314 0.033065 0.978572 -0.419232 -0.418246 -0.369172 -0.00000 -1.79247800e+00 -5.24219717e-01 4.49293690e-01 7.91640480e+01 -3.39214482e-02 7.59141145e+01 1.11995171e-01 -2.40434966e-01 7.16864429e+01 -0.7007 -0.0011 -0.0007 0.0004 2.3303 6.0061 34.0221 41.3955 55.1627 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 34.0193 41.3906 55.1621 67.0488 78.9926 86.6559 90.3415 126.0666 154.9019 163.6405 182.8082 191.3415 215.1362 227.6014 258.2125 276.5565 286.1455 302.4374 321.7232 332.6327 335.2496 355.8296 377.2428 393.1322 407.3620 483.7421 491.2195 507.2490 512.8597 531.9153 534.9734 583.0309 606.4157 634.8992 700.5703 744.7971 794.8138 806.4731 823.0085 913.3027 931.0002 975.6672 995.0548 1020.8793 1086.3666 1143.2967 1234.7951 1436.8878 1627.8638 1633.6429 1656.2758 1689.2689 1700.1104 1721.6429 1754.1916 1861.5655 2847.8248 2969.1197 3168.8439 3269.8273 3541.9067 3620.1115 3649.6744 3685.7470 3718.3691 3871.3971 3880.9747 3885.8953 3886.7979 7.9362 8.7198 6.5900 8.2033 5.4574 6.9022 6.5751 6.0647 5.1825 5.3505 4.6316 4.9020 4.8816 1.8576 4.6209 3.8437 1.4419 1.2697 2.9258 4.3220 4.4085 3.8211 1.2400 1.2879 3.3305 1.1402 4.6485 1.8939 2.3820 1.1161 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-0.000025747 0.000004694 0.000003742 0.000008408 0.000007132 -0.000024026 0.000022910 -0.000000253 0.000038287 0.000042343 -0.000000844 -0.000008149 -0.000006385 -0.000020767 0.000011794 -0.000003475 0.000014750 0.000048194 -0.000009931 -0.000021022 -0.000039378 -0.000010912 0.000007427 0.000037571 0.000003688 -0.000006640 -0.000035497 0.000014707 0.000007811 -0.000007264 -0.000000058 0.000004926 -0.000007965 -0.000007095 0.000002513 0.000006978 -0.000003556 -0.000010496 -0.000008215 0.000030240 0.000004531 0.000020238 -0.000001761 -0.000001013 -0.000007788 -0.000000055 0.000005447 -0.000004480 0.000006310 0.000001124 0.000066686 -0.000029446 -0.000053336 -0.000014334 -0.000015806 0.000028548 -0.000014331 0.000011218 0.000006803 -0.000022105 -0.000003856 -0.000008419 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF169 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 51 815.9233536135 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) -0.0261581058 0.000000 1.001335 0.000000 1.017209 1.619528 0.000000 3.277856 2.291949 3.745574 0.000000 3.699801 3.266718 3.173760 3.641117 0.000000 3.320853 2.672512 3.034914 2.679747 0.971013 0.000000 2.433026 2.883343 2.984570 4.742964 5.122465 4.865987 0.000000 1.089868 1.703421 1.744810 3.850607 4.237017 3.923114 1.344976 0.000000 4.020596 3.600655 3.572542 3.996028 0.975302 1.540080 4.978833 4.323817 0.000000 3.036848 3.647629 3.551638 5.578580 5.969787 5.752831 0.960898 1.996307 5.849869 0.000000 2.635766 1.643624 3.012420 0.962423 2.912095 2.005838 4.047933 3.152410 3.192048 4.930322 0.000000 3.111174 2.203651 3.529419 1.589619 3.152480 2.345978 3.898051 3.310535 3.121646 4.830353 1.009013 0.000000 4.680166 4.323834 4.460072 4.792088 2.822740 3.080834 4.677154 4.539464 1.879642 5.529694 3.955318 3.404949 0.000000 4.178805 3.996587 3.983308 4.894008 3.117923 3.357114 3.866131 3.871641 2.300359 4.665411 3.987587 3.469875 0.979744 0.000000 5.584003 5.273898 5.312851 5.712532 3.536327 3.917082 5.408412 5.388641 2.562371 6.206080 4.899402 4.317130 0.962126 1.561100 0.000000 2.560381 2.920581 1.552278 4.628032 2.656276 2.974552 4.198034 3.152316 3.147400 4.734763 3.858670 4.361091 4.358770 4.010869 5.068853 0.000000 3.217628 3.592011 2.234950 5.158849 3.173623 3.526160 5.028629 3.926103 3.808360 5.488655 4.494492 5.113974 5.191563 4.910187 5.861685 0.961265 0.000000 2.908539 2.944191 2.039078 4.242543 1.686634 2.152606 4.514272 3.506407 2.236866 5.192569 3.451842 3.890999 3.677698 3.525335 4.386018 0.993893 1.581294 0.000000 4.180105 3.467266 4.567890 3.094998 3.893346 3.346736 4.088669 4.000330 3.445965 5.010706 2.597756 1.595286 2.831784 2.945388 3.566395 5.293906 6.154861 4.775669 0.000000 4.436550 3.800645 4.619508 3.631394 3.449928 3.116949 4.368127 4.272549 2.813513 5.297193 2.996484 2.104057 1.931937 2.231673 2.617581 5.075117 5.941091 4.456910 0.973497 0.000000 4.053660 3.515033 4.528966 3.625994 4.417733 3.944425 3.427011 3.627992 3.934174 4.294603 3.069213 2.138732 3.068067 2.886776 3.758420 5.391818 6.303984 5.020073 0.974387 1.531759 0.000000 3.421646 3.649359 3.734361 5.207372 5.016672 4.900536 1.484662 2.456248 4.596951 2.046279 4.409663 3.971053 3.777075 2.894666 4.345972 4.592180 5.516799 4.689752 3.621557 3.674619 2.854422 0.000000 3.279634 3.450637 3.221791 5.007447 3.884302 3.984982 2.346975 2.639335 3.390549 3.030197 4.086447 3.719196 2.663264 1.714074 3.234009 3.645291 4.589164 3.591270 3.473489 3.193130 3.015649 1.434738 0.000000 4.042307 3.935981 4.522507 4.889647 5.270152 4.988587 2.364500 3.199714 4.762585 3.013267 4.217091 3.520866 3.693183 3.044769 4.248707 5.463202 6.410981 5.363454 2.744795 2.977177 1.810534 1.415593 2.296480 0.000000 4.547902 4.928606 4.780479 6.578419 6.178081 6.173557 2.347438 3.521890 5.701216 2.350587 5.784573 5.340494 4.699907 3.764336 5.064529 5.504850 6.381383 5.709252 4.852281 4.832958 4.020755 1.378616 2.324081 2.311959 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:-.7055,-1.8597,1.0996;-1.1233,-1.0356,1.4857;-1.2035,-2.063,.2363;-2.2304,.5506,2.715;-2.8924,.3895,-.8618;-2.7993,.5148,.0966;1.6478,-1.3482,.7528;.3528,-1.6706,.9205;-2.2507,1.0102,-1.2545;2.3077,-2.0464,.7702;-1.8337,.4008,1.851;-1.1904,1.1586,1.6778;-.6705,1.9722,-1.5874;.0124,1.2698,-1.575;-.499,2.5179,-2.361;-2.0595,-2.1252,-1.0572;-2.7637,-2.7631,-1.2027;-2.4499,-1.2147,-1.1366;-.1758,2.2859,1.1832;-.3884,2.484,.254;.7307,1.9308,1.1417;2.0347,-.2467,-.1644;.9565,-.0782,-1.0959;2.1467,.9561,.5737;3.2122,-.5594,-.8096; 0.8161239 0.5341738 0.4700280 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= 1.67D-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 -860.031212705027 -860.031212705 1 8.574080485212e+02 -3.672347361893e+03 1.139010905159e+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. PT44.600S Tue Apr 25 02:15:32 2023 -24.64364 -24.63655 -24.62764 -19.18836 -19.16291 -19.15898 -19.15138 -19.14333 -19.13658 -19.13483 -6.85478 -1.19347 -1.15147 -1.14756 -1.09425 -1.05333 -1.04746 -1.04196 -1.02680 -1.02384 -1.01864 -0.60361 -0.59606 -0.58963 -0.57620 -0.57033 -0.56643 -0.54647 -0.54529 -0.52055 -0.50200 -0.49284 -0.46870 -0.44749 -0.44101 -0.42727 -0.41996 -0.41508 -0.40612 -0.40066 -0.38849 -0.38543 -0.38368 -0.36383 -0.36263 -0.36078 -0.35394 -0.34952 -0.33746 -0.33571 -0.33192 -0.01827 0.00675 0.01432 0.02083 0.05186 0.05883 0.06903 0.07909 0.08683 0.09259 0.10992 0.11830 0.12254 0.12783 0.12891 0.14201 0.14842 0.15623 0.16094 0.17119 0.17509 0.18758 0.18979 0.19329 0.20309 0.21072 0.21485 0.22093 0.22531 0.22919 0.23714 0.24360 0.24522 0.25143 0.25776 0.26293 0.27199 0.27634 0.27725 0.28273 0.29579 0.30147 0.30924 0.31039 0.32179 0.33078 0.33609 0.33881 0.35916 0.36121 0.36509 0.38464 0.39200 0.40821 0.41921 0.42323 0.43976 0.46212 0.47487 0.48586 0.49938 0.50587 0.51032 0.52173 0.52852 0.54284 0.54441 0.54617 0.56098 0.57049 0.57961 0.58280 0.60373 0.61558 0.62643 0.63344 0.63661 0.66102 0.67889 0.76611 0.91213 0.92319 0.93364 0.94994 0.96171 0.96411 0.96700 0.97817 0.98556 1.00262 1.01335 1.02120 1.02522 1.03670 1.04988 1.05266 1.06441 1.07553 1.09030 1.09375 1.10740 1.14211 1.18835 1.21089 1.22292 1.24363 1.26825 1.28238 1.29872 1.30519 1.31430 1.31725 1.33686 1.34437 1.36190 1.36587 1.37783 1.38774 1.40292 1.41628 1.41801 1.42959 1.43249 1.44462 1.44782 1.46328 1.47442 1.49452 1.50910 1.51774 1.51988 1.53267 1.54851 1.56069 1.58056 1.59651 1.61916 1.62749 1.65666 1.67287 1.69903 1.70637 1.73600 1.75621 1.77194 1.79058 1.79703 1.85600 1.89878 1.99730 1.99989 2.01393 2.01997 2.04727 2.05189 2.06935 2.11433 2.14401 2.17652 2.20461 2.20828 2.24271 2.26519 2.27889 2.28868 2.34060 2.36785 2.38399 2.41518 2.42740 2.47969 2.49653 2.51100 2.58817 2.61453 2.62566 2.65755 2.69835 2.73116 2.73935 2.76355 2.79793 2.84728 2.85026 3.06052 3.06446 3.08163 3.08727 3.10610 3.12472 3.13927 3.14383 3.15504 3.17444 3.18261 3.18961 3.24913 3.27173 3.27846 3.28911 3.30919 3.32879 3.33114 3.34933 3.48291 3.60598 3.64053 3.66527 3.70453 3.73620 3.75881 3.79676 3.80658 3.81472 3.82216 3.82511 3.84076 3.85641 3.86792 3.87494 3.89400 3.89747 3.90484 3.91160 3.92157 3.93723 3.98160 3.99966 4.10143 4.24135 4.25650 4.37318 4.65755 4.67404 4.95232 4.97790 4.98520 4.99503 5.00792 5.01430 5.08084 5.26403 5.35375 5.37033 5.39844 5.44563 5.45852 5.52875 5.63546 5.64249 5.64688 5.66205 5.68653 5.70289 5.88610 6.31602 6.34129 6.37108 6.41782 6.43070 6.48613 6.50811 6.62664 6.68463 14.55147 49.85260 49.88514 49.89626 49.90328 49.90961 49.93345 49.94588 66.83882 66.85018 66.85735 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 -0.625574 0.416070 0.434951 0.318334 -0.616126 0.298035 -0.872025 0.572573 0.361240 0.320429 -0.782082 0.420821 -0.691651 0.312863 0.313841 -0.683997 0.296120 0.401191 -0.602878 0.324378 0.311564 0.978572 -0.419232 -0.418246 -0.369172 -0.00000 -4.5560 -1.3324 1.1420 4.8823 -75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488 -10.3744 5.9465 4.4279 1.3422 -1.2296 -7.1488 -30.2638 -21.6511 2.7390 -6.1629 -32.1778 26.0878 -19.4537 20.0081 -28.5826 -17.2267 -1636.3668 -811.1877 -479.3802 63.6278 -6.2472 27.8848 -52.4819 -54.0602 -36.5188 -303.0374 -315.3438 -218.2879 22.5334 39.7303 -5.6939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312127 RMSD=2.184e-09 Dipole=1.6310953,0.9202432,0.4269975 Quadrupole=-7.3244673,1.9486965,5.3757708,-1.7001064,0.5014095,5.357597 PG=C01 [X(B1F3H14O7)] 0 0.3336573967 1.7358522371 1.4004765402 0 1.000532401 1.0083007976 1.5696459992 0 0.6464552628 2.2316370671 0.5691714901 0 2.6351851961 -0.3971929224 2.3478027174 0 2.7722759858 0.6162987294 -1.1467317351 0 2.8379106945 0.291725419 -0.2339285017 0 -1.8238277991 0.6480763929 1.1147883078 0 -0.6504148866 1.2895283941 1.258317399 0 2.2738363706 -0.0763962194 -1.6189030158 0 -2.6376116105 1.112322453 1.3282299747 0 2.1068956135 -0.2072018909 1.5660921058 0 1.671105691 -1.0705117739 1.2781857901 0 0.9765994232 -1.3692274856 -2.0417703323 0 0.1390510807 -0.906714983 -1.8308355374 0 0.8594862841 -1.7854701973 -2.9012540521 0 1.2842690375 2.778048734 -0.7362763809 0 1.7697168658 3.6060614585 -0.7888575533 0 1.8889684813 2.0489604264 -1.0372622955 0 0.9377688951 -2.3266369034 0.62297388 0 1.0758979383 -2.2772341953 -0.3394061666 0 -0.0280686329 -2.2442102548 0.7219382661 0 -2.0175244471 -0.3249924562 0.0103245966 0 -1.060310112 0.0000327479 -1.0077979247 0 -1.7120992326 -1.6260577946 0.4770656622 0 -3.3076639041 -0.2462171722 -0.4691731114 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=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF169 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 51 815.9233536135 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) -0.0261581058 0.000000 1.001335 0.000000 1.017209 1.619528 0.000000 3.277856 2.291949 3.745574 0.000000 3.699801 3.266718 3.173760 3.641117 0.000000 3.320853 2.672512 3.034914 2.679747 0.971013 0.000000 2.433026 2.883343 2.984570 4.742964 5.122465 4.865987 0.000000 1.089868 1.703421 1.744810 3.850607 4.237017 3.923114 1.344976 0.000000 4.020596 3.600655 3.572542 3.996028 0.975302 1.540080 4.978833 4.323817 0.000000 3.036848 3.647629 3.551638 5.578580 5.969787 5.752831 0.960898 1.996307 5.849869 0.000000 2.635766 1.643624 3.012420 0.962423 2.912095 2.005838 4.047933 3.152410 3.192048 4.930322 0.000000 3.111174 2.203651 3.529419 1.589619 3.152480 2.345978 3.898051 3.310535 3.121646 4.830353 1.009013 0.000000 4.680166 4.323834 4.460072 4.792088 2.822740 3.080834 4.677154 4.539464 1.879642 5.529694 3.955318 3.404949 0.000000 4.178805 3.996587 3.983308 4.894008 3.117923 3.357114 3.866131 3.871641 2.300359 4.665411 3.987587 3.469875 0.979744 0.000000 5.584003 5.273898 5.312851 5.712532 3.536327 3.917082 5.408412 5.388641 2.562371 6.206080 4.899402 4.317130 0.962126 1.561100 0.000000 2.560381 2.920581 1.552278 4.628032 2.656276 2.974552 4.198034 3.152316 3.147400 4.734763 3.858670 4.361091 4.358770 4.010869 5.068853 0.000000 3.217628 3.592011 2.234950 5.158849 3.173623 3.526160 5.028629 3.926103 3.808360 5.488655 4.494492 5.113974 5.191563 4.910187 5.861685 0.961265 0.000000 2.908539 2.944191 2.039078 4.242543 1.686634 2.152606 4.514272 3.506407 2.236866 5.192569 3.451842 3.890999 3.677698 3.525335 4.386018 0.993893 1.581294 0.000000 4.180105 3.467266 4.567890 3.094998 3.893346 3.346736 4.088669 4.000330 3.445965 5.010706 2.597756 1.595286 2.831784 2.945388 3.566395 5.293906 6.154861 4.775669 0.000000 4.436550 3.800645 4.619508 3.631394 3.449928 3.116949 4.368127 4.272549 2.813513 5.297193 2.996484 2.104057 1.931937 2.231673 2.617581 5.075117 5.941091 4.456910 0.973497 0.000000 4.053660 3.515033 4.528966 3.625994 4.417733 3.944425 3.427011 3.627992 3.934174 4.294603 3.069213 2.138732 3.068067 2.886776 3.758420 5.391818 6.303984 5.020073 0.974387 1.531759 0.000000 3.421646 3.649359 3.734361 5.207372 5.016672 4.900536 1.484662 2.456248 4.596951 2.046279 4.409663 3.971053 3.777075 2.894666 4.345972 4.592180 5.516799 4.689752 3.621557 3.674619 2.854422 0.000000 3.279634 3.450637 3.221791 5.007447 3.884302 3.984982 2.346975 2.639335 3.390549 3.030197 4.086447 3.719196 2.663264 1.714074 3.234009 3.645291 4.589164 3.591270 3.473489 3.193130 3.015649 1.434738 0.000000 4.042307 3.935981 4.522507 4.889647 5.270152 4.988587 2.364500 3.199714 4.762585 3.013267 4.217091 3.520866 3.693183 3.044769 4.248707 5.463202 6.410981 5.363454 2.744795 2.977177 1.810534 1.415593 2.296480 0.000000 4.547902 4.928606 4.780479 6.578419 6.178081 6.173557 2.347438 3.521890 5.701216 2.350587 5.784573 5.340494 4.699907 3.764336 5.064529 5.504850 6.381383 5.709252 4.852281 4.832958 4.020755 1.378616 2.324081 2.311959 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:-.7055,-1.8597,1.0996;-1.1233,-1.0356,1.4857;-1.2035,-2.063,.2363;-2.2304,.5506,2.715;-2.8924,.3895,-.8618;-2.7993,.5148,.0966;1.6478,-1.3482,.7528;.3528,-1.6706,.9205;-2.2507,1.0102,-1.2545;2.3077,-2.0464,.7702;-1.8337,.4008,1.851;-1.1904,1.1586,1.6778;-.6705,1.9722,-1.5874;.0124,1.2698,-1.575;-.499,2.5179,-2.361;-2.0595,-2.1252,-1.0572;-2.7637,-2.7631,-1.2027;-2.4499,-1.2147,-1.1366;-.1758,2.2859,1.1832;-.3884,2.484,.254;.7307,1.9308,1.1417;2.0347,-.2467,-.1644;.9565,-.0782,-1.0959;2.1467,.9561,.5737;3.2122,-.5594,-.8096; 0.8161239 0.5341738 0.4700280 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= 1.67D-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 -860.031212705027 -860.031212705 1 8.574080485212e+02 -3.672347361893e+03 1.139010905159e+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 7.6977 161.07 0.0303 0.000 51 52 0.69166 -859.748326212 2 Singlet-A 7.8110 158.73 0.0428 0.000 50 52 0.68382 3 Singlet-A 7.8689 157.56 0.0347 0.000 49 52 0.66191 49 53 -0.14977 49 54 -0.10453 50 53 0.10322 4 Singlet-A 8.1350 152.41 0.0520 0.000 47 52 0.37258 47 53 0.20433 48 52 0.50560 48 55 0.10591 51 53 0.10029 5 Singlet-A 8.1770 151.63 0.0068 0.000 47 52 0.49472 47 53 0.13853 48 52 -0.40238 48 53 0.10445 48 55 -0.18560 6 Singlet-A 8.3438 148.59 0.0425 0.000 44 52 -0.32939 44 54 -0.13643 45 52 0.41330 45 54 0.13950 46 52 -0.36442 7 Singlet-A 8.4372 146.95 0.0137 0.000 49 52 0.22113 49 53 0.48063 49 54 0.25348 50 53 -0.26759 50 54 -0.11171 51 53 -0.16945 8 Singlet-A 8.5274 145.39 0.0000 0.000 47 52 -0.13101 49 53 0.15359 51 53 0.58517 51 54 -0.29055 9 Singlet-A 8.5809 144.49 0.0091 0.000 44 52 -0.29324 45 52 0.14173 46 52 0.46481 48 55 -0.10944 50 53 0.24625 50 54 -0.17590 51 55 0.12028 10 Singlet-A 8.6165 143.89 0.0054 0.000 45 52 -0.27181 46 52 -0.27599 49 53 0.21312 50 53 0.45910 50 54 -0.22885 11 Singlet-A 8.6514 143.31 0.0271 0.000 44 52 0.44772 45 52 0.41590 48 55 0.10321 50 53 0.19142 50 54 -0.12701 12 Singlet-A 8.7443 141.79 0.0174 0.000 44 52 -0.17224 50 55 0.11679 51 53 0.14451 51 54 0.44950 51 55 -0.44297 13 Singlet-A 8.8104 140.73 0.0169 0.000 48 55 -0.13363 49 53 0.18020 50 54 0.29245 50 55 -0.16722 51 53 0.21166 51 54 0.35608 51 55 0.33186 14 Singlet-A 8.8610 139.92 0.0045 0.000 47 53 0.15551 49 53 0.26138 49 54 -0.31084 50 54 0.40515 51 53 -0.15641 51 54 -0.16496 51 55 -0.17398 15 Singlet-A 8.8682 139.81 0.0047 0.000 47 53 -0.10845 49 54 0.47271 50 53 0.28585 50 54 0.31426 51 54 -0.15496 51 55 -0.11221 16 Singlet-A 8.9026 139.27 0.0125 0.000 47 52 -0.24232 47 53 0.43025 47 54 -0.24854 48 53 0.23602 49 53 -0.13557 49 54 0.23794 50 54 -0.10393 17 Singlet-A 8.9693 138.23 0.0134 0.000 47 53 0.18413 47 55 -0.14088 48 52 -0.19263 48 53 -0.27496 48 55 0.46370 51 55 0.23769 18 Singlet-A 9.0724 136.66 0.0057 0.000 46 53 0.11124 48 53 0.33220 48 54 0.10958 48 55 0.11687 50 55 0.49381 51 55 0.19091 19 Singlet-A 9.0909 136.38 0.0151 0.000 44 52 0.10399 44 53 0.11856 46 53 -0.14293 47 53 0.11843 48 53 -0.36400 48 54 -0.13091 48 55 -0.24743 50 55 0.40293 20 Singlet-A 9.1164 136.00 0.0075 0.000 41 52 -0.24404 42 52 0.15592 49 55 0.59306 PT3007.200S Tue Apr 25 02:21:51 2023 -24.64364 -24.63655 -24.62764 -19.18836 -19.16291 -19.15898 -19.15138 -19.14333 -19.13658 -19.13483 -6.85478 -1.19347 -1.15147 -1.14756 -1.09425 -1.05333 -1.04746 -1.04196 -1.02680 -1.02384 -1.01864 -0.60361 -0.59606 -0.58963 -0.57620 -0.57033 -0.56643 -0.54647 -0.54529 -0.52055 -0.50200 -0.49284 -0.46870 -0.44749 -0.44101 -0.42727 -0.41996 -0.41508 -0.40612 -0.40066 -0.38849 -0.38543 -0.38368 -0.36383 -0.36263 -0.36078 -0.35394 -0.34952 -0.33746 -0.33571 -0.33192 -0.01827 0.00675 0.01432 0.02083 0.05186 0.05883 0.06903 0.07909 0.08683 0.09259 0.10992 0.11830 0.12254 0.12783 0.12891 0.14201 0.14842 0.15623 0.16094 0.17119 0.17509 0.18758 0.18979 0.19329 0.20309 0.21072 0.21485 0.22093 0.22531 0.22919 0.23714 0.24360 0.24522 0.25143 0.25776 0.26293 0.27199 0.27634 0.27725 0.28273 0.29579 0.30147 0.30924 0.31039 0.32179 0.33078 0.33609 0.33881 0.35916 0.36121 0.36509 0.38464 0.39200 0.40821 0.41921 0.42323 0.43976 0.46212 0.47487 0.48586 0.49938 0.50587 0.51032 0.52173 0.52852 0.54284 0.54441 0.54617 0.56098 0.57049 0.57961 0.58280 0.60373 0.61558 0.62643 0.63344 0.63661 0.66102 0.67889 0.76611 0.91213 0.92319 0.93364 0.94994 0.96171 0.96411 0.96700 0.97817 0.98556 1.00262 1.01335 1.02120 1.02522 1.03670 1.04988 1.05266 1.06441 1.07553 1.09030 1.09375 1.10740 1.14211 1.18835 1.21089 1.22292 1.24363 1.26825 1.28238 1.29872 1.30519 1.31430 1.31725 1.33686 1.34437 1.36190 1.36587 1.37783 1.38774 1.40292 1.41628 1.41801 1.42959 1.43249 1.44462 1.44782 1.46328 1.47442 1.49452 1.50910 1.51774 1.51988 1.53267 1.54851 1.56069 1.58056 1.59651 1.61916 1.62749 1.65666 1.67287 1.69903 1.70637 1.73600 1.75621 1.77194 1.79058 1.79703 1.85600 1.89878 1.99730 1.99989 2.01393 2.01997 2.04727 2.05189 2.06935 2.11433 2.14401 2.17652 2.20461 2.20828 2.24271 2.26519 2.27889 2.28868 2.34060 2.36785 2.38399 2.41518 2.42740 2.47969 2.49653 2.51100 2.58817 2.61453 2.62566 2.65755 2.69835 2.73116 2.73935 2.76355 2.79793 2.84728 2.85026 3.06052 3.06446 3.08163 3.08727 3.10610 3.12472 3.13927 3.14383 3.15504 3.17444 3.18261 3.18961 3.24913 3.27173 3.27846 3.28911 3.30919 3.32879 3.33114 3.34933 3.48291 3.60598 3.64053 3.66527 3.70453 3.73620 3.75881 3.79676 3.80658 3.81472 3.82216 3.82511 3.84076 3.85641 3.86792 3.87494 3.89400 3.89747 3.90484 3.91160 3.92157 3.93723 3.98160 3.99966 4.10143 4.24135 4.25650 4.37318 4.65755 4.67404 4.95232 4.97790 4.98520 4.99503 5.00792 5.01430 5.08084 5.26403 5.35375 5.37033 5.39844 5.44563 5.45852 5.52875 5.63546 5.64249 5.64688 5.66205 5.68653 5.70289 5.88610 6.31602 6.34129 6.37108 6.41782 6.43070 6.48613 6.50811 6.62664 6.68463 14.55147 49.85260 49.88514 49.89626 49.90328 49.90961 49.93345 49.94588 66.83882 66.85018 66.85735 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 -0.625574 0.416070 0.434951 0.318334 -0.616126 0.298035 -0.872025 0.572573 0.361240 0.320429 -0.782082 0.420821 -0.691651 0.312863 0.313841 -0.683997 0.296120 0.401191 -0.602878 0.324378 0.311564 0.978572 -0.419232 -0.418246 -0.369172 -0.00000 -4.5560 -1.3324 1.1420 4.8823 -75.2588 -58.9379 -60.4565 1.3422 -1.2296 -7.1488 -10.3744 5.9465 4.4279 1.3422 -1.2296 -7.1488 -30.2638 -21.6511 2.7390 -6.1629 -32.1778 26.0878 -19.4537 20.0081 -28.5826 -17.2267 -1636.3668 -811.1877 -479.3802 63.6278 -6.2472 27.8848 -52.4819 -54.0602 -36.5188 -303.0374 -315.3438 -218.2879 22.5334 39.7303 -5.6939 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0312127 RMSD=2.184e-09 PG=C01 [X(B1F3H14O7)] 0 0.3336573967 1.7358522371 1.4004765402 0 1.000532401 1.0083007976 1.5696459992 0 0.6464552628 2.2316370671 0.5691714901 0 2.6351851961 -0.3971929224 2.3478027174 0 2.7722759858 0.6162987294 -1.1467317351 0 2.8379106945 0.291725419 -0.2339285017 0 -1.8238277991 0.6480763929 1.1147883078 0 -0.6504148866 1.2895283941 1.258317399 0 2.2738363706 -0.0763962194 -1.6189030158 0 -2.6376116105 1.112322453 1.3282299747 0 2.1068956135 -0.2072018909 1.5660921058 0 1.671105691 -1.0705117739 1.2781857901 0 0.9765994232 -1.3692274856 -2.0417703323 0 0.1390510807 -0.906714983 -1.8308355374 0 0.8594862841 -1.7854701973 -2.9012540521 0 1.2842690375 2.778048734 -0.7362763809 0 1.7697168658 3.6060614585 -0.7888575533 0 1.8889684813 2.0489604264 -1.0372622955 0 0.9377688951 -2.3266369034 0.62297388 0 1.0758979383 -2.2772341953 -0.3394061666 0 -0.0280686329 -2.2442102548 0.7219382661 0 -2.0175244471 -0.3249924562 0.0103245966 0 -1.060310112 0.0000327479 -1.0077979247 0 -1.7120992326 -1.6260577946 0.4770656622 0 -3.3076639041 -0.2462171722 -0.4691731114 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.3337,1.7359,1.4005;1.0005,1.0083,1.5696;.6465,2.2316,.5692;2.6352,-.3972,2.3478;2.7723,.6163,-1.1467;2.8379,.2917,-.2339;-1.8238,.6481,1.1148;-.6504,1.2895,1.2583;2.2738,-.0764,-1.6189;-2.6376,1.1123,1.3282;2.1069,-.2072,1.5661;1.6711,-1.0705,1.2782;.9766,-1.3692,-2.0418;.1391,-.9067,-1.8308;.8595,-1.7855,-2.9013;1.2843,2.778,-.7363;1.7697,3.6061,-.7889;1.889,2.049,-1.0373;.9378,-2.3266,.623;1.0759,-2.2772,-.3394;-.0281,-2.2442,.7219;-2.0175,-.325,.0103;-1.0603,0,-1.0078;-1.7121,-1.6261,.4771;-3.3077,-.2462,-.4692; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF169 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 51 815.9233536135 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) -0.0261581058 0.000000 1.001335 0.000000 1.017209 1.619528 0.000000 3.277856 2.291949 3.745574 0.000000 3.699801 3.266718 3.173760 3.641117 0.000000 3.320853 2.672512 3.034914 2.679747 0.971013 0.000000 2.433026 2.883343 2.984570 4.742964 5.122465 4.865987 0.000000 1.089868 1.703421 1.744810 3.850607 4.237017 3.923114 1.344976 0.000000 4.020596 3.600655 3.572542 3.996028 0.975302 1.540080 4.978833 4.323817 0.000000 3.036848 3.647629 3.551638 5.578580 5.969787 5.752831 0.960898 1.996307 5.849869 0.000000 2.635766 1.643624 3.012420 0.962423 2.912095 2.005838 4.047933 3.152410 3.192048 4.930322 0.000000 3.111174 2.203651 3.529419 1.589619 3.152480 2.345978 3.898051 3.310535 3.121646 4.830353 1.009013 0.000000 4.680166 4.323834 4.460072 4.792088 2.822740 3.080834 4.677154 4.539464 1.879642 5.529694 3.955318 3.404949 0.000000 4.178805 3.996587 3.983308 4.894008 3.117923 3.357114 3.866131 3.871641 2.300359 4.665411 3.987587 3.469875 0.979744 0.000000 5.584003 5.273898 5.312851 5.712532 3.536327 3.917082 5.408412 5.388641 2.562371 6.206080 4.899402 4.317130 0.962126 1.561100 0.000000 2.560381 2.920581 1.552278 4.628032 2.656276 2.974552 4.198034 3.152316 3.147400 4.734763 3.858670 4.361091 4.358770 4.010869 5.068853 0.000000 3.217628 3.592011 2.234950 5.158849 3.173623 3.526160 5.028629 3.926103 3.808360 5.488655 4.494492 5.113974 5.191563 4.910187 5.861685 0.961265 0.000000 2.908539 2.944191 2.039078 4.242543 1.686634 2.152606 4.514272 3.506407 2.236866 5.192569 3.451842 3.890999 3.677698 3.525335 4.386018 0.993893 1.581294 0.000000 4.180105 3.467266 4.567890 3.094998 3.893346 3.346736 4.088669 4.000330 3.445965 5.010706 2.597756 1.595286 2.831784 2.945388 3.566395 5.293906 6.154861 4.775669 0.000000 4.436550 3.800645 4.619508 3.631394 3.449928 3.116949 4.368127 4.272549 2.813513 5.297193 2.996484 2.104057 1.931937 2.231673 2.617581 5.075117 5.941091 4.456910 0.973497 0.000000 4.053660 3.515033 4.528966 3.625994 4.417733 3.944425 3.427011 3.627992 3.934174 4.294603 3.069213 2.138732 3.068067 2.886776 3.758420 5.391818 6.303984 5.020073 0.974387 1.531759 0.000000 3.421646 3.649359 3.734361 5.207372 5.016672 4.900536 1.484662 2.456248 4.596951 2.046279 4.409663 3.971053 3.777075 2.894666 4.345972 4.592180 5.516799 4.689752 3.621557 3.674619 2.854422 0.000000 3.279634 3.450637 3.221791 5.007447 3.884302 3.984982 2.346975 2.639335 3.390549 3.030197 4.086447 3.719196 2.663264 1.714074 3.234009 3.645291 4.589164 3.591270 3.473489 3.193130 3.015649 1.434738 0.000000 4.042307 3.935981 4.522507 4.889647 5.270152 4.988587 2.364500 3.199714 4.762585 3.013267 4.217091 3.520866 3.693183 3.044769 4.248707 5.463202 6.410981 5.363454 2.744795 2.977177 1.810534 1.415593 2.296480 0.000000 4.547902 4.928606 4.780479 6.578419 6.178081 6.173557 2.347438 3.521890 5.701216 2.350587 5.784573 5.340494 4.699907 3.764336 5.064529 5.504850 6.381383 5.709252 4.852281 4.832958 4.020755 1.378616 2.324081 2.311959 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:-.7055,-1.8597,1.0996;-1.1233,-1.0356,1.4857;-1.2035,-2.063,.2363;-2.2304,.5506,2.715;-2.8924,.3895,-.8618;-2.7993,.5148,.0966;1.6478,-1.3482,.7528;.3528,-1.6706,.9205;-2.2507,1.0102,-1.2545;2.3077,-2.0464,.7702;-1.8337,.4008,1.851;-1.1904,1.1586,1.6778;-.6705,1.9722,-1.5874;.0124,1.2698,-1.575;-.499,2.5179,-2.361;-2.0595,-2.1252,-1.0572;-2.7637,-2.7631,-1.2027;-2.4499,-1.2147,-1.1366;-.1758,2.2859,1.1832;-.3884,2.484,.254;.7307,1.9308,1.1417;2.0347,-.2467,-.1644;.9565,-.0782,-1.0959;2.1467,.9561,.5737;3.2122,-.5594,-.8096; 0.8161239 0.5341738 0.4700280 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= 5.06D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036862015104 -860.074804554012 -0.037942538908 -860.074995738912 -0.000191184899 -860.075242264376 -0.000246525464 -860.075255923080 -0.000013658703 -860.075257135245 -0.000001212165 -860.075257211664 -0.000000076418 -860.075257226535 -0.000000014871 -860.075257226565 -0.000000000030 -860.075257226681 -0.000000000115 -860.075257227 10 8.572749119960e+02 -3.672541820432e+03 1.139294455702e+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. PT1386.700S Tue Apr 25 02:24:45 2023 -24.64057 -24.63392 -24.62540 -19.18675 -19.16085 -19.15650 -19.15080 -19.14073 -19.13502 -19.13441 -6.84348 -1.18877 -1.14753 -1.14365 -1.09178 -1.05046 -1.04447 -1.03984 -1.02342 -1.02124 -1.01639 -0.60081 -0.59354 -0.58536 -0.57320 -0.56663 -0.56444 -0.54386 -0.54301 -0.51693 -0.49817 -0.48920 -0.46682 -0.44563 -0.43971 -0.42573 -0.41818 -0.41383 -0.40467 -0.39949 -0.38727 -0.38410 -0.38189 -0.36257 -0.36117 -0.35927 -0.35230 -0.34904 -0.33634 -0.33489 -0.33182 -0.01793 0.00656 0.01370 0.01956 0.05115 0.05757 0.06812 0.07833 0.08641 0.09155 0.10821 0.11729 0.12212 0.12644 0.12748 0.14016 0.14711 0.15225 0.15835 0.16788 0.17210 0.18324 0.18722 0.18928 0.19805 0.20419 0.21050 0.21787 0.22248 0.22618 0.22712 0.23853 0.24054 0.24458 0.24761 0.25698 0.26200 0.26674 0.26972 0.27851 0.28738 0.29541 0.29998 0.30723 0.31364 0.32308 0.32629 0.33011 0.34432 0.34780 0.35775 0.37593 0.38098 0.39048 0.39658 0.40871 0.42040 0.42569 0.44078 0.44649 0.45049 0.46133 0.47271 0.47949 0.48400 0.48987 0.49947 0.50889 0.51022 0.52069 0.52876 0.53999 0.54691 0.55966 0.56508 0.57695 0.58382 0.59411 0.60343 0.60717 0.62238 0.62851 0.63935 0.65188 0.65525 0.67243 0.68164 0.69152 0.70058 0.70655 0.70955 0.72001 0.74676 0.76960 0.78203 0.79932 0.80390 0.81961 0.82511 0.83252 0.83409 0.84247 0.85721 0.87513 0.88401 0.89339 0.89893 0.92088 0.92251 0.93250 0.94226 0.95757 0.96369 0.97213 0.97514 0.98213 0.98803 0.99650 1.00395 1.01551 1.02498 1.03797 1.04600 1.05318 1.05768 1.06956 1.07626 1.08625 1.09416 1.10060 1.11608 1.12222 1.12633 1.13851 1.14564 1.16223 1.16607 1.17785 1.19438 1.19846 1.20279 1.21054 1.21843 1.22641 1.23728 1.24423 1.25269 1.27404 1.27680 1.28988 1.29520 1.31505 1.31882 1.33036 1.33275 1.34264 1.35152 1.36220 1.37030 1.37283 1.37742 1.38435 1.39850 1.40615 1.40999 1.41448 1.43027 1.43846 1.46100 1.47832 1.48072 1.48983 1.50495 1.51479 1.51714 1.52463 1.53307 1.55220 1.57021 1.57325 1.59125 1.61151 1.62766 1.64162 1.64383 1.64779 1.65958 1.68053 1.68605 1.70674 1.71722 1.74104 1.75652 1.77821 1.79611 1.80279 1.81254 1.85671 1.87401 1.88102 1.88992 1.93401 1.94412 1.95946 1.99469 2.00100 2.02038 2.04867 2.05711 2.07790 2.13243 2.15166 2.18743 2.20644 2.22212 2.24372 2.26259 2.26975 2.30521 2.33632 2.38244 2.44736 2.50952 2.56971 2.63657 2.64068 2.65917 2.68968 2.71726 2.72569 2.75118 2.76445 2.77639 2.79477 2.83143 2.84903 2.85874 2.88805 2.95530 2.96742 2.97969 3.00834 3.03754 3.08307 3.12330 3.13814 3.16205 3.17992 3.19165 3.21056 3.22394 3.26477 3.28674 3.30146 3.31281 3.31963 3.32554 3.34116 3.35967 3.37165 3.38159 3.38953 3.41496 3.42771 3.43245 3.43666 3.44796 3.46269 3.47633 3.48483 3.49202 3.49972 3.51269 3.52402 3.54019 3.55328 3.56295 3.59467 3.61624 3.68600 3.76296 3.77821 3.81274 3.86683 3.88147 3.91204 3.92578 3.99185 4.01499 4.01930 4.02281 4.06827 4.11368 4.11817 4.13610 4.14719 4.15602 4.17559 4.18541 4.20344 4.25659 4.27379 4.30156 4.31530 4.32439 4.33702 4.34645 4.36976 4.37080 4.55786 4.61943 4.62169 4.62479 4.65116 4.67763 4.68643 4.69417 4.70273 4.71184 4.71491 4.73365 4.74340 4.75808 4.78646 4.81727 4.83265 4.83509 4.84228 4.86447 4.87214 4.88289 4.89798 4.92918 4.94436 4.96084 4.97899 4.99727 5.01492 5.06032 5.07257 5.07523 5.09406 5.10100 5.11537 5.12006 5.14268 5.14498 5.16273 5.18260 5.18839 5.20523 5.23012 5.23928 5.25173 5.25695 5.27050 5.28295 5.29717 5.31219 5.32318 5.33546 5.34816 5.35483 5.38501 5.39373 5.40249 5.41696 5.43240 5.44162 5.45020 5.46394 5.46952 5.48228 5.50302 5.50893 5.52503 5.53673 5.55420 5.58109 5.58746 5.59119 5.59735 5.61176 5.62461 5.63707 5.65155 5.71553 5.72972 5.73624 5.75102 5.76466 5.77484 5.77994 5.80215 5.83131 5.87448 5.88235 5.91946 6.08927 6.40064 6.47368 6.50893 6.51614 6.52355 6.59950 6.66139 6.66506 6.66737 6.67768 6.68835 6.70624 6.72500 6.74390 6.77770 6.79781 6.81651 6.87305 6.88962 6.91109 6.92736 6.93679 6.97497 6.99947 7.00240 7.00838 7.02037 7.02638 7.04132 7.05729 7.08412 7.10810 7.13359 7.15326 7.18398 7.24970 7.35331 7.38410 7.41599 7.45259 7.48289 7.70305 8.03174 8.06816 14.33732 14.34690 14.35311 14.37498 14.37987 14.38904 14.39124 14.40598 14.40853 14.41524 14.42128 14.43516 14.43740 14.44111 14.45814 14.46475 14.46585 14.47525 14.48273 14.49740 14.56829 14.63940 14.65171 14.66060 14.66761 14.66905 14.67900 14.78093 14.90607 14.96678 14.99732 15.02298 15.04341 15.07440 15.07918 15.99784 19.35240 19.36100 19.37134 19.37998 19.39050 19.40594 19.43228 19.44569 19.46205 19.49569 19.56008 19.57409 19.61365 19.64104 19.64750 49.98214 50.00246 50.03513 50.03553 50.04594 50.05953 50.16269 66.99671 67.07136 67.09518 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 -0.787771 0.471421 0.509955 0.278895 -0.623927 0.284027 -0.888884 0.683762 0.344318 0.233725 -0.790113 0.505941 -0.654611 0.366302 0.273047 -0.701669 0.242626 0.450284 -0.628240 0.303584 0.318896 1.063891 -0.408363 -0.461181 -0.385914 -0.00000 -4.5914 -1.3416 1.1379 4.9169 -74.5043 -58.4240 -60.0782 1.3346 -1.0322 -6.8164 -10.1688 5.9115 4.2573 1.3346 -1.0322 -6.8164 -30.7290 -21.2186 2.9779 -6.5394 -30.7857 25.1492 -19.3753 19.4671 -27.6370 -16.6161 -1621.1163 -805.2209 -479.9338 62.8479 -4.1827 27.6338 -49.9755 -53.1582 -35.0468 -304.2634 -313.2317 -215.8122 21.5363 39.3251 -5.6954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF169 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0752572 RMSD=2.186e-09 Dipole=1.6432456,0.9279069,0.4252501 Quadrupole=-7.204724,2.0338184,5.1709055,-1.6741865,0.3975875,5.1136613 PG=C01[X(B1F3H14O7)] 0 0.3336573967 1.7358522371 1.4004765402 0 1.000532401 1.0083007976 1.5696459992 0 0.6464552628 2.2316370671 0.5691714901 0 2.6351851961 -0.3971929224 2.3478027174 0 2.7722759858 0.6162987294 -1.1467317351 0 2.8379106945 0.291725419 -0.2339285017 0 -1.8238277991 0.6480763929 1.1147883078 0 -0.6504148866 1.2895283941 1.258317399 0 2.2738363706 -0.0763962194 -1.6189030158 0 -2.6376116105 1.112322453 1.3282299747 0 2.1068956135 -0.2072018909 1.5660921058 0 1.671105691 -1.0705117739 1.2781857901 0 0.9765994232 -1.3692274856 -2.0417703323 0 0.1390510807 -0.906714983 -1.8308355374 0 0.8594862841 -1.7854701973 -2.9012540521 0 1.2842690375 2.778048734 -0.7362763809 0 1.7697168658 3.6060614585 -0.7888575533 0 1.8889684813 2.0489604264 -1.0372622955 0 0.9377688951 -2.3266369034 0.62297388 0 1.0758979383 -2.2772341953 -0.3394061666 0 -0.0280686329 -2.2442102548 0.7219382661 0 -2.0175244471 -0.3249924562 0.0103245966 0 -1.060310112 0.0000327479 -1.0077979247 0 -1.7120992326 -1.6260577946 0.4770656622 0 -3.3076639041 -0.2462171722 -0.4691731114