Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF56 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7846,1.7196,1.0727;1.5698,.978,1.2862;.8788,2.1631,.1584;2.5298,-.6065,.8275;2.3565,-1.6167,-.5656;1.5132,-1.2853,-.9079;-1.2229,.0719,.9584;-.0683,1.1921,1.0507;2.2075,-2.5479,-.3909;-2.1037,.2999,1.2662;2.3651,-.0437,1.6222;1.8023,-.6059,2.2029;.3708,-1.4659,2.8136;-.3231,-1.0151,2.3066;.2869,-2.3882,2.563;.8438,2.8188,-1.2157;.0783,2.4928,-1.749;.7776,3.7756,-1.2019;-1.2617,1.9369,-2.6371;-1.78,1.3183,-2.1051;-.9071,1.392,-3.3438;-1.2739,-.72,-.2947;-.0955,-.4248,-1.0216;-1.3188,-2.0736,-.0211;-2.3773,-.3188,-1.0598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071807/Gau-26158.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071807/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF56/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF56 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 4 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 23 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.101 1.0205 1.0031 1.3377 1.5229 1.7295 0.9876 0.9686 0.9591 1.828 1.6113 0.9605 1.4833 0.985 1.7781 0.9703 0.9595 0.9883 0.9592 1.701 0.9666 0.9603 1.4157 1.3817 1.4014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 11 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 23 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 113.615 104.8576 106.7024 164.6363 99.9102 115.8483 105.1462 161.6706 118.273 116.3697 111.4678 109.4068 104.1434 104.1487 159.8181 99.8824 116.4595 104.3383 111.2648 114.7115 106.4632 110.1309 106.1837 103.8814 107.088 110.9068 109.5991 109.4492 108.3838 111.2894 127.0458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 16 1 1 1 16 2 3 8 17 2 3 8 17 11 16 7 19 11 16 7 19 6 5 5 5 6 5 5 5 -1 -1 -1 -1 -2 -2 -2 -2 178.3438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.1509 167.8439 180.2676 189.6169 173.5647 176.8798 178.7275 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 2 4 11 11 12 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 11 11 12 12 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 23 22 22 22 22 22 22 12 12 13 13 14 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 23 23 22 23 24 25 23 24 25 13 13 14 15 15 20 21 20 21 6 6 6 144.8037 -75.6807 -97.3027 42.2129 -39.6069 -148.7878 75.264 -33.9169 109.9762 -130.8302 -4.3899 114.8037 31.8613 -80.4332 -56.9924 53.8611 -14.3909 105.9944 -66.5228 10.3231 129.6854 -107.0444 150.0573 -90.5804 32.6897 41.0318 -73.6074 -16.639 94.9221 120.7536 1.695 -110.2383 -123.4945 124.5721 89.3623 -30.9342 -152.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 817.8497756487 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= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00102 0.00159 0.00312 0.00387 0.00541 0.00637 0.00808 0.01105 0.01576 0.01722 0.01857 0.02152 0.02730 0.02992 0.03281 0.03573 0.03763 0.04408 0.04684 0.04765 0.05219 0.06035 0.06595 0.06898 0.07250 0.07260 0.07901 0.08370 0.08999 0.09356 0.10075 0.10684 0.11258 0.11302 0.11674 0.11977 0.12769 0.14139 0.14639 0.16110 0.16737 0.16835 0.18858 0.19040 0.21303 0.22266 0.25239 0.30974 0.33207 0.37387 0.40340 0.43986 0.46021 0.47137 0.49105 0.49374 0.50341 0.52997 0.53233 0.54045 0.55324 0.55525 0.55619 0.55658 0.57067 0.59817 1.05457 3.89301 -3.05675129e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.03317 1.92164 1.90603 2.64695 2.92661 3.33860 1.85827 1.83795 1.81610 3.39654 3.01716 1.81907 2.80571 1.85905 3.40128 1.84433 1.81817 1.87341 1.81732 3.20919 1.84276 1.81861 2.69400 2.61759 2.68055 1.96467 1.83647 1.86748 2.82145 1.76997 2.25246 1.86735 2.75315 2.07566 1.98602 1.93865 1.89756 1.82055 1.82632 2.78083 1.80137 2.14544 1.84002 1.99467 2.08593 1.86618 1.90072 1.99953 1.83530 1.85365 1.93870 1.91056 1.92517 1.88988 1.94315 2.46840 3.11244 3.15918 2.96507 3.16118 3.30219 3.04343 3.07494 3.06583 2.54227 -1.36584 -1.69132 0.68376 -0.57292 -2.48871 1.43225 -0.48354 1.83693 -2.23238 -0.15640 2.05747 0.00116 -2.14925 -0.73314 1.20407 0.38527 2.77998 -1.70238 0.33419 2.42778 -1.70250 2.73274 -1.45686 0.69605 0.47096 -1.52121 -0.05140 2.01720 2.27044 0.01632 -2.03545 -2.30337 1.92804 1.53551 -0.56686 -2.69717 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00006 -0.00007 -0.00006 -0.00001 0.00001 -0.00001 -0.00021 0.00000 0.00000 -0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00004 0.00004 0.00001 0.00002 0.00007 -0.00005 0.00005 0.00003 0.00001 -0.00003 0.00007 0.00008 -0.00008 0.00006 -0.00009 0.00001 0.00004 0.00012 -0.00001 0.00003 -0.00009 -0.00022 0.00004 0.00020 0.00006 0.00004 0.00002 0.00005 -0.00000 -0.00000 -0.00002 -0.00004 0.00029 -0.00012 0.00006 0.00013 -0.00015 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00010 -0.00016 -0.00014 -0.00008 -0.00007 0.00026 -0.00002 0.00018 -0.00010 -0.00044 -0.00053 0.00011 0.00005 0.00070 0.00078 -0.00037 0.00014 0.00016 0.00015 0.00024 0.00027 0.00026 0.00047 0.00043 -0.00058 -0.00045 0.00007 -0.00002 -0.00022 0.00030 0.00011 -0.00029 -0.00036 -0.00030 -0.00001 0.00002 -0.00000 0.00005 -0.00006 0.00002 0.00001 -0.00001 0.00000 0.00008 0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00003 -0.00005 -0.00010 -0.00001 0.00004 0.00001 0.00007 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00002 0.00000 0.00001 0.00009 0.00012 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00019 0.00009 0.00002 -0.00020 -0.00001 -0.00003 0.00006 0.00001 -0.00020 -0.00009 0.00007 -0.00016 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00006 0.00018 0.00013 0.00004 -0.00011 -0.00006 -0.00008 -0.00009 -0.00010 0.00004 0.00003 0.00001 0.00024 0.00026 -0.00022 -0.00023 -0.00000 -0.00038 -0.00049 -0.00035 -0.00046 0.00009 0.00010 0.00010 -0.00007 0.00003 -0.00000 0.00011 -0.00012 -0.00005 -0.00000 0.00000 -0.00000 -0.00013 0.00001 0.00000 -0.00007 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00007 0.00000 0.00001 0.00008 0.00015 -0.00005 0.00006 -0.00013 0.00002 0.00004 0.00015 -0.00001 0.00000 -0.00008 -0.00022 0.00005 0.00030 0.00018 0.00001 0.00003 0.00004 -0.00000 -0.00001 -0.00000 -0.00004 0.00010 -0.00002 0.00008 -0.00007 -0.00016 -0.00005 0.00003 -0.00001 -0.00021 -0.00012 0.00009 -0.00011 0.00009 -0.00015 -0.00014 -0.00006 -0.00005 0.00026 0.00003 0.00014 -0.00009 -0.00052 -0.00048 0.00030 0.00018 0.00074 0.00066 -0.00043 0.00006 0.00008 0.00005 0.00028 0.00030 0.00027 0.00071 0.00069 -0.00080 -0.00068 0.00007 -0.00040 -0.00070 -0.00004 -0.00035 -0.00021 -0.00026 -0.00020 2.03310 1.92167 1.90603 2.64706 2.92649 3.33855 1.85827 1.83795 1.81610 3.39641 3.01716 1.81907 2.80564 1.85905 3.40128 1.84430 1.81817 1.87338 1.81732 3.20920 1.84275 1.81860 2.69402 2.61756 2.68060 1.96466 1.83652 1.86753 2.82143 1.76997 2.25240 1.86735 2.75317 2.07575 1.98616 1.93860 1.89762 1.82042 1.82634 2.78087 1.80152 2.14542 1.84003 1.99460 2.08571 1.86623 1.90102 1.99971 1.83531 1.85367 1.93873 1.91055 1.92515 1.88988 1.94311 2.46850 3.11241 3.15926 2.96499 3.16102 3.30214 3.04346 3.07493 3.06562 2.54215 -1.36575 -1.69143 0.68385 -0.57307 -2.48885 1.43219 -0.48358 1.83719 -2.23236 -0.15626 2.05738 0.00064 -2.14972 -0.73285 1.20425 0.38601 2.78064 -1.70281 0.33425 2.42786 -1.70245 2.73302 -1.45656 0.69632 0.47167 -1.52051 -0.05220 2.01652 2.27051 0.01593 -2.03615 -2.30341 1.92769 1.53530 -0.56712 -2.69737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.001023 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.449045e-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 4 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 23 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0759 1.0169 1.0086 1.4007 1.5487 1.7667 0.9834 0.9726 0.961 1.7974 1.5966 0.9626 1.4847 0.9838 1.7999 0.976 0.9621 0.9914 0.9617 1.6982 0.9751 0.9624 1.4256 1.3852 1.4185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 11 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 23 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 112.5673 105.2219 106.9985 161.6572 101.4116 129.0567 106.9912 157.744 118.9268 113.7904 111.0766 108.7223 104.3098 104.6406 159.3301 103.2107 122.9244 105.4255 114.2864 119.5153 106.9242 108.9033 114.5644 105.1549 106.2062 111.0791 109.4669 110.304 108.2823 111.3345 141.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 1 1 1 16 1 1 1 2 3 8 17 2 3 8 11 16 7 19 11 16 7 6 5 5 5 6 5 5 -1 -1 -1 -1 -2 -2 -2 178.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0076 169.8858 181.122 189.2015 174.3758 176.181 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 2 4 11 11 12 3 3 18 18 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 11 11 12 12 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 23 22 22 22 22 22 22 12 12 13 13 14 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 23 23 22 23 24 25 23 24 25 13 13 14 15 15 20 21 20 21 6 6 145.6614 -78.2568 -96.9053 39.1765 -32.8261 -142.5928 82.062 -27.7047 105.2482 -127.9061 -8.9612 117.8844 0.0663 -123.1428 -42.0061 68.9879 22.0742 159.2811 -97.5391 19.1477 139.1016 -97.546 156.5743 -83.4717 39.8806 26.9841 -87.1587 -2.945 115.5772 130.0864 0.9353 -116.6225 -131.9734 110.4688 87.9781 -32.4787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263214828 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:.7846,1.7196,1.0727;1.5698,.978,1.2862;.8788,2.1631,.1584;2.5298,-.6065,.8275;2.3565,-1.6167,-.5656;1.5132,-1.2854,-.9079;-1.2229,.0719,.9584;-.0683,1.1921,1.0507;2.2075,-2.5479,-.3909;-2.1037,.2999,1.2662;2.3652,-.0437,1.6222;1.8023,-.6059,2.2029;.3707,-1.4658,2.8136;-.3231,-1.0151,2.3066;.2869,-2.3882,2.563;.8438,2.8188,-1.2157;.0783,2.4928,-1.749;.7776,3.7756,-1.2019;-1.2617,1.9369,-2.6371;-1.78,1.3183,-2.1051;-.9071,1.392,-3.3438;-1.2739,-.72,-.2947;-.0955,-.4248,-1.0216;-1.3188,-2.0736,-.0211;-2.3773,-.3188,-1.0598; 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0.7412140 0.5982269 0.4591023 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= 1.62D-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 3.30980216e-01 4.00233828e-01 -2.14648964e-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 0.000803401 0.001409457 0.000143536 -0.001394817 0.001516737 -0.000702724 -0.000088197 -0.000992731 0.002280055 0.000481162 -0.000240072 0.000056070 0.003297662 0.001839695 0.001115140 -0.004863931 0.001377258 -0.001947782 0.002521329 0.001057832 0.004197504 -0.000626620 -0.001109182 -0.000918667 0.000271009 -0.003772442 -0.000507898 -0.002011107 -0.000092309 -0.000426252 0.002306344 -0.000535384 0.001186788 0.000338681 -0.000666710 0.000660594 0.002998689 0.001583559 0.001767621 -0.004011821 0.002031701 -0.003619215 -0.000799032 -0.003790702 0.000059905 0.001243021 -0.000976874 0.000478963 -0.001549048 -0.000248026 -0.001550119 0.000382488 0.003514198 -0.000844970 0.001545307 0.003103619 0.000775999 -0.003047165 -0.004551517 0.002748863 0.000508617 -0.001868532 -0.003210270 -0.002605053 0.000913379 0.001757313 0.008747145 0.002517612 -0.002553977 0.000821546 -0.007391205 0.003009740 -0.005269612 0.005370640 -0.003956216 0.008747145 0.002576310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028371340979 -860.028371971595 -0.000000630616 -860.028371967557 0.000000004038 -860.028371981323 -0.000000013766 -860.028371981439 -0.000000000116 -860.028371981455 -0.000000000016 -860.028371981 6 8.574158913468e+02 -3.673455473387e+03 1.139529639351e+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) PT15899.400S Tue Apr 25 00:07:53 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 -0.677481 0.515530 0.491897 0.421396 -0.552888 0.275127 -0.940151 0.408303 0.258713 0.315807 -0.698117 0.368353 -0.566766 0.329337 0.258165 -0.697082 0.425784 0.283775 -0.536819 0.293000 0.251422 1.026175 -0.480712 -0.387763 -0.385006 -0.00000 -24.65162 -24.64844 -24.63407 -19.18527 -19.15283 -19.14757 -19.14693 -19.14461 -19.14237 -19.13956 -6.86160 -1.20263 -1.16176 -1.15389 -1.09232 -1.04663 -1.04074 -1.03421 -1.03045 -1.02825 -1.01943 -0.60009 -0.59126 -0.58461 -0.56695 -0.56370 -0.55908 -0.55687 -0.54406 -0.53019 -0.50276 -0.50120 -0.46467 -0.44380 -0.43895 -0.43415 -0.42045 -0.41277 -0.40892 -0.40168 -0.39831 -0.38968 -0.38814 -0.37097 -0.37028 -0.35472 -0.34482 -0.34181 -0.34120 -0.33737 -0.33126 -0.02026 0.00291 0.00730 0.02661 0.04019 0.05518 0.07489 0.08499 0.09133 0.10488 0.11092 0.11396 0.12114 0.13421 0.13970 0.14238 0.14479 0.15176 0.15698 0.16401 0.17076 0.17447 0.18789 0.19292 0.20093 0.20270 0.21182 0.21710 0.22279 0.22339 0.23802 0.24302 0.24684 0.25053 0.25460 0.25662 0.26205 0.26863 0.27597 0.29041 0.29435 0.29938 0.31011 0.31152 0.31586 0.32002 0.32900 0.33786 0.34422 0.34995 0.35995 0.37877 0.38454 0.39050 0.40200 0.41593 0.45559 0.46543 0.46861 0.48124 0.48713 0.49227 0.50189 0.50765 0.51888 0.52580 0.53703 0.53868 0.55126 0.57727 0.58659 0.59096 0.60050 0.61644 0.61817 0.63190 0.63833 0.64661 0.67879 0.76361 0.91778 0.93269 0.93860 0.94995 0.96616 0.97666 0.97861 0.99190 0.99751 1.01048 1.01275 1.02198 1.03179 1.04252 1.05350 1.07030 1.08009 1.09589 1.10604 1.11294 1.11978 1.14387 1.17881 1.19847 1.22637 1.23503 1.25773 1.26517 1.27371 1.28157 1.30036 1.32835 1.33686 1.34935 1.36009 1.36055 1.36929 1.37618 1.38619 1.38916 1.40119 1.41769 1.42567 1.43791 1.44929 1.46789 1.47655 1.48943 1.49981 1.51173 1.51904 1.52544 1.53409 1.57490 1.60019 1.60744 1.63172 1.63985 1.65635 1.66488 1.68667 1.69308 1.71907 1.73760 1.76015 1.76972 1.78952 1.83495 1.88330 1.95953 1.99936 2.00243 2.00950 2.02459 2.04508 2.08034 2.09578 2.13703 2.18674 2.21482 2.22350 2.24741 2.27152 2.28604 2.29970 2.32812 2.34992 2.39031 2.43187 2.44027 2.46722 2.49090 2.51556 2.56848 2.63602 2.66342 2.68643 2.69111 2.71311 2.71971 2.72738 2.75115 2.82470 2.90897 3.06418 3.07218 3.08956 3.10472 3.11183 3.11646 3.13655 3.15450 3.17125 3.17981 3.19338 3.20632 3.21036 3.26856 3.27812 3.29686 3.30405 3.30816 3.31249 3.35019 3.49686 3.54079 3.66848 3.67865 3.70216 3.71510 3.72195 3.78606 3.80132 3.81700 3.82708 3.83113 3.83686 3.84223 3.87708 3.88119 3.88964 3.89712 3.90653 3.90906 3.91960 3.92028 3.96195 3.98017 4.08846 4.24201 4.25060 4.36445 4.65250 4.67829 4.94533 4.95828 4.97835 4.99816 5.00929 5.07270 5.14394 5.30295 5.33294 5.36184 5.37882 5.39419 5.41540 5.54633 5.62639 5.63204 5.64992 5.65713 5.67358 5.71663 5.80702 6.32566 6.35458 6.38836 6.40390 6.44169 6.46616 6.53325 6.63759 6.68939 14.55376 49.85206 49.85934 49.87416 49.88630 49.90761 49.93804 49.95614 66.83007 66.84933 66.85823 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 -0.624077 0.485749 0.480074 0.399889 -0.590634 0.274035 -0.885662 0.408040 0.280282 0.309612 -0.675851 0.368570 -0.610334 0.343628 0.270047 -0.702812 0.432780 0.286447 -0.589109 0.302395 0.263434 0.982107 -0.467814 -0.361370 -0.379426 -0.00000 3.39909878e-01 4.12581786e-01 1.69881487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8640 1.0487 0.4318 1.4257 -64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762 0.5740 -8.7217 8.1477 11.0634 -5.6043 0.5762 9.8342 14.0102 28.0063 17.7601 -1.1465 39.0732 5.9405 -8.8508 -23.8776 -8.6314 -1468.8636 -1043.7976 -408.4706 108.4592 -18.8694 98.2991 -20.8740 -58.6060 20.6760 -371.6336 -270.7895 -253.2098 -28.8641 -32.7100 0.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.028372 6.205E-9 8.696E-6 -7.3735356,7.6606856,-0.2871501,-5.3616043,-6.0414352,-1.6878603 C01 [X(B1F3H14O7)] 0.250326 0.3148376 -0.3909429 0.000001658 -0.000011463 0.000004125 -0.000013665 0.000011564 -0.000001787 0.000005784 0.000001798 -0.000006235 -0.000011380 -0.000011427 0.000013051 -0.000001099 0.000014542 -0.000009538 0.000002740 -0.000021114 0.000012782 0.000002445 0.000002443 -0.000010616 0.000000608 0.000006925 0.000002075 0.000000489 0.000000300 -0.000002507 0.000000346 -0.000004305 -0.000000476 0.000021578 -0.000002620 -0.000011706 -0.000005906 0.000005756 0.000010392 -0.000000381 0.000004487 -0.000004533 -0.000000843 -0.000004931 0.000000118 -0.000003278 -0.000001347 -0.000003525 -0.000016075 -0.000005727 -0.000002864 0.000007267 0.000011977 -0.000003483 0.000005836 -0.000003175 0.000003081 0.000015346 -0.000003465 0.000012292 0.000004695 0.000006373 -0.000003776 -0.000003610 0.000003003 0.000000476 0.000023896 -0.000006519 0.000013754 -0.000010258 0.000008160 -0.000001615 -0.000002302 0.000003397 -0.000004199 -0.000023892 -0.000004632 -0.000005287 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:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF56 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:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; Optimization 7H2O-BF3/ CONF56 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/CONF56/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 4 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 5 11 6 9 23 8 10 22 12 13 14 15 17 18 19 20 21 23 24 25 1.0759 1.0169 1.0086 1.4007 1.5487 1.7667 0.9834 0.9726 0.961 1.7974 1.5966 0.9626 1.4847 0.9838 1.7999 0.976 0.9621 0.9914 0.9617 1.6982 0.9751 0.9624 1.4256 1.3852 1.4185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 5 4 4 6 5 8 8 10 2 2 4 11 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 1 1 1 4 5 5 5 6 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 9 23 10 22 22 4 12 12 13 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 112.5673 105.2219 106.9985 161.6572 101.4116 129.0567 106.9912 157.744 118.9268 113.7904 111.0766 108.7223 104.3098 104.6406 159.3301 103.2107 122.9244 105.4255 114.2864 119.5153 106.9242 108.9033 114.5644 105.1549 106.2062 111.0791 109.4669 110.304 108.2823 111.3345 141.429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 16 1 1 1 16 2 3 8 17 2 3 8 17 11 16 7 19 11 16 7 19 6 5 5 5 6 5 5 5 -1 -1 -1 -1 -2 -2 -2 -2 178.3295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0076 169.8858 181.122 189.2015 174.3758 176.181 175.6592 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 11 11 5 5 4 9 5 8 8 8 10 10 10 2 4 11 11 12 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 7 7 7 7 7 7 11 11 12 12 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 11 11 6 6 23 22 22 22 22 22 22 12 12 13 13 14 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 2 12 23 23 22 23 24 25 23 24 25 13 13 14 15 15 20 21 20 21 6 6 6 145.6614 -78.2568 -96.9053 39.1765 -32.8261 -142.5928 82.062 -27.7047 105.2482 -127.9061 -8.9612 117.8844 0.0663 -123.1428 -42.0061 68.9879 22.0742 159.2811 -97.5391 19.1477 139.1016 -97.546 156.5743 -83.4717 39.8806 26.9841 -87.1587 -2.945 115.5772 130.0864 0.9353 -116.6225 -131.9734 110.4688 87.9781 -32.4787 -154.5364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00046 0.00061 0.00070 0.00099 0.00189 0.00261 0.00308 0.00370 0.00454 0.00565 0.00596 0.00723 0.00827 0.01026 0.01258 0.01322 0.01555 0.01571 0.01713 0.01854 0.02179 0.02262 0.02408 0.02678 0.02759 0.02930 0.03006 0.03190 0.03541 0.03900 0.04211 0.04939 0.05251 0.05452 0.06000 0.06433 0.07090 0.07922 0.08307 0.08732 0.09192 0.11045 0.11479 0.12979 0.14000 0.15188 0.16864 0.19119 0.23908 0.27395 0.27588 0.28519 0.37535 0.38662 0.40008 0.44651 0.45528 0.46016 0.46970 0.47908 0.49531 0.53653 0.53950 0.54062 0.54156 0.54418 0.71041 2.17490 Angle between quadratic step and forces= 82.30 degrees. 1 2 3 0.00118426 0.00000251 0.00000000 0.00000183 0.00000031 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.03317 1.92164 1.90603 2.64695 2.92661 3.33860 1.85827 1.83795 1.81610 3.39654 3.01716 1.81907 2.80571 1.85905 3.40128 1.84433 1.81817 1.87341 1.81732 3.20919 1.84276 1.81861 2.69400 2.61759 2.68055 1.96467 1.83647 1.86748 2.82145 1.76997 2.25246 1.86735 2.75315 2.07566 1.98602 1.93865 1.89756 1.82055 1.82632 2.78083 1.80137 2.14544 1.84002 1.99467 2.08593 1.86618 1.90072 1.99953 1.83530 1.85365 1.93870 1.91056 1.92517 1.88988 1.94315 2.46840 3.11244 3.15918 2.96507 3.16118 3.30219 3.04343 3.07494 3.06583 2.54227 -1.36584 -1.69132 0.68376 -0.57292 -2.48871 1.43225 -0.48354 1.83693 -2.23238 -0.15640 2.05747 0.00116 -2.14925 -0.73314 1.20407 0.38527 2.77998 -1.70238 0.33419 2.42778 -1.70250 2.73274 -1.45686 0.69605 0.47096 -1.52121 -0.05140 2.01720 2.27044 0.01632 -2.03545 -2.30337 1.92804 1.53551 -0.56686 -2.69717 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00032 0.00009 0.00002 0.00072 -0.00041 0.00004 -0.00003 -0.00002 -0.00001 0.00040 -0.00016 -0.00000 -0.00002 -0.00001 0.00040 -0.00002 0.00001 -0.00001 -0.00001 -0.00043 -0.00001 -0.00001 -0.00011 0.00004 0.00006 0.00007 0.00010 0.00007 0.00018 0.00044 0.00079 0.00009 -0.00078 0.00031 0.00030 0.00001 -0.00005 -0.00017 -0.00010 -0.00020 -0.00006 -0.00052 -0.00015 -0.00020 -0.00010 0.00014 0.00081 0.00049 -0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00004 -0.00155 0.00001 0.00027 -0.00001 -0.00057 0.00008 -0.00016 -0.00005 -0.00050 -0.00042 0.00037 -0.00026 0.00053 -0.00095 -0.00074 -0.00075 -0.00054 0.00125 0.00106 0.00099 0.00081 -0.00343 -0.00465 0.00258 0.00233 0.00450 0.00581 -0.00395 -0.00101 -0.00100 -0.00108 -0.00022 -0.00020 -0.00029 0.00312 0.00328 -0.00351 -0.00407 -0.00071 -0.00155 -0.00230 -0.00136 -0.00211 0.00058 0.00058 0.00059 -0.00032 0.00009 0.00002 0.00072 -0.00041 0.00004 -0.00003 -0.00002 -0.00001 0.00040 -0.00016 -0.00000 -0.00001 -0.00001 0.00040 -0.00002 0.00001 -0.00001 -0.00001 -0.00043 -0.00001 -0.00001 -0.00011 0.00004 0.00006 0.00007 0.00010 0.00007 0.00018 0.00043 0.00079 0.00009 -0.00079 0.00031 0.00030 0.00001 -0.00005 -0.00017 -0.00010 -0.00020 -0.00006 -0.00052 -0.00015 -0.00020 -0.00010 0.00014 0.00081 0.00049 -0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00004 -0.00155 0.00001 0.00027 -0.00001 -0.00057 0.00008 -0.00016 -0.00005 -0.00050 -0.00042 0.00037 -0.00026 0.00053 -0.00095 -0.00074 -0.00075 -0.00054 0.00125 0.00106 0.00099 0.00081 -0.00343 -0.00465 0.00258 0.00233 0.00450 0.00581 -0.00395 -0.00101 -0.00100 -0.00108 -0.00022 -0.00020 -0.00029 0.00312 0.00328 -0.00351 -0.00407 -0.00071 -0.00155 -0.00230 -0.00136 -0.00211 0.00058 0.00058 0.00058 2.03284 1.92174 1.90605 2.64767 2.92621 3.33864 1.85824 1.83793 1.81610 3.39694 3.01700 1.81907 2.80570 1.85904 3.40168 1.84430 1.81819 1.87340 1.81731 3.20876 1.84275 1.81860 2.69389 2.61763 2.68061 1.96474 1.83657 1.86755 2.82163 1.77040 2.25325 1.86744 2.75237 2.07597 1.98632 1.93866 1.89751 1.82038 1.82623 2.78064 1.80131 2.14492 1.83988 1.99448 2.08583 1.86632 1.90153 2.00002 1.83529 1.85367 1.93868 1.91052 1.92518 1.88994 1.94312 2.46685 3.11245 3.15945 2.96506 3.16060 3.30227 3.04327 3.07489 3.06533 2.54185 -1.36547 -1.69158 0.68428 -0.57387 -2.48945 1.43150 -0.48408 1.83818 -2.23132 -0.15541 2.05828 -0.00227 -2.15390 -0.73056 1.20639 0.38977 2.78579 -1.70633 0.33318 2.42678 -1.70358 2.73252 -1.45706 0.69576 0.47408 -1.51792 -0.05491 2.01313 2.26972 0.01478 -2.03775 -2.30473 1.92593 1.53609 -0.56628 -2.69658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.004349 0.001184 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.058943e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 816.5074722673 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) -0.0259015594 0.000000 1.075907 0.000000 1.016889 1.741087 0.000000 2.945874 1.952739 3.282854 0.000000 3.975924 3.262559 3.964944 1.766710 0.000000 3.669414 3.166763 3.615765 2.178801 0.972603 0.000000 2.594269 2.958648 3.068391 3.954076 4.415477 3.702335 0.000000 1.008629 1.656731 1.628218 3.235413 4.062561 3.560519 1.596611 0.000000 4.891096 4.149702 4.911341 2.486864 0.961040 1.554300 5.056177 4.902099 0.000000 3.220642 3.740140 3.684832 4.883611 5.372145 4.634807 0.962613 2.227684 5.993125 0.000000 2.469463 1.400705 3.054751 0.983355 2.717777 2.963340 3.711759 2.832343 3.439838 4.563847 0.000000 2.820669 1.900249 3.571354 1.556860 3.049195 3.158674 3.371651 2.871905 3.621782 4.173226 0.983768 0.000000 3.642395 3.129389 4.481631 3.123130 4.079411 3.867022 2.822220 3.180612 4.455930 3.388939 2.742396 1.799879 0.000000 3.216703 2.968921 3.999524 3.346608 4.126421 3.699478 1.880243 2.538748 4.594772 2.429547 3.004619 2.234947 0.975975 0.000000 4.474035 3.933188 5.237115 3.563748 4.200519 3.983646 3.327616 3.951282 4.376773 3.859040 3.396143 2.459222 0.962137 1.542001 0.000000 2.562581 3.167733 1.548697 4.280313 4.446969 4.048022 4.092906 2.967870 5.348471 4.634512 4.313029 4.921499 5.844273 5.299394 6.503038 0.000000 3.077773 3.708125 2.155046 4.674091 4.544843 3.974267 3.945842 3.180705 5.370966 4.429925 4.810600 5.302311 6.001087 5.354151 6.565258 0.991367 0.000000 3.155701 3.854799 2.188786 5.102871 5.356429 4.999322 4.812442 3.632209 6.261568 5.238897 5.054272 5.695549 6.638089 6.084644 7.346425 0.961686 1.569306 0.000000 4.308996 4.934030 3.576410 5.695694 5.198640 4.418224 4.168686 4.043325 5.851009 4.479402 5.937826 6.240724 6.559236 5.784477 6.953633 2.687765 1.698230 3.105457 0.000000 4.145074 4.755793 3.609921 5.511258 5.051207 4.175145 3.456238 3.664187 5.662201 3.704968 5.717461 5.870684 5.946323 5.116679 6.283733 3.126334 2.215380 3.674605 0.975147 0.000000 4.943981 5.423283 4.195417 5.885189 5.103909 4.343066 4.761477 4.706278 5.645410 5.154048 6.272358 6.596749 6.959147 6.237076 7.259850 3.229014 2.273535 3.693001 0.962366 1.538744 0.000000 3.434127 3.661143 3.572680 4.113337 3.942562 3.044594 1.484718 2.581869 4.437324 2.039348 4.225719 3.966819 3.502324 2.662022 3.691014 4.166723 3.739939 4.992103 3.507073 2.689316 3.860072 0.000000 3.067136 3.088711 2.973421 3.192406 2.722551 1.797371 2.327706 2.571720 3.314652 3.147185 3.549567 3.573133 3.747842 3.144005 3.988969 3.384679 3.035866 4.314205 3.131364 2.629082 3.300511 1.425606 0.000000 4.534711 4.535297 4.808557 4.549847 4.218450 3.384280 2.366942 3.682435 4.442154 2.763676 4.741076 4.262885 3.377972 2.695371 3.196296 5.475519 5.051594 6.336071 4.681960 3.827800 4.865464 1.385170 2.306837 0.000000 4.172059 4.662458 4.066730 5.332528 5.014962 4.065276 2.370700 3.347235 5.514077 2.461381 5.448647 5.292387 4.849613 3.947059 5.049144 4.248043 3.567570 4.927015 2.772551 1.805765 3.180625 1.418485 2.305033 2.315267 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:-.301,1.5308,-1.4775;-1.1692,1.7156,-.8696;.5492,1.9117,-1.0698;-2.1116,1.6929,.8406;-1.3311,1.206,2.3489;-.7006,.5367,2.032;-.2108,-1.054,-1.2751;-.1969,.5276,-1.4927;-1.7289,.8592,3.152;.0828,-1.6252,-1.9922;-2.3472,1.7498,-.1125;-2.7888,.8934,-.311;-2.9796,-.8352,-.7748;-2.0675,-1.1119,-.9847;-3.3176,-1.5043,-.1716;1.9079,2.3548,-.4733;2.4614,1.6108,-.1227;2.4912,2.9181,-.9903;3.3837,.2719,.368;2.8822,-.5431,.1802;3.5719,.2398,1.3112;.3683,-1.4852,.0222;.3527,-.3364,.8663;-.3786,-2.5063,.5863;1.7177,-1.8781,-.1696; 0.7412140 0.5982269 0.4591023 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= 1.62D-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 -860.028371981444 -860.028371981 1 8.574158995127e+02 -3.673455491456e+03 1.139529649254e+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= 3.52D+01 1.06D+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= 2.49D+00 1.65D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.43D-02 1.95D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 8.45D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-07 3.43D-05. 56 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.20D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.00D-13 4.26D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.048 1.431 75.323 -0.558 0.353 70.407 90.021 1.444 89.258 -2.350 0.103 86.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3966.500S Tue Apr 25 00:16:13 2023 -24.65162 -24.64844 -24.63407 -19.18527 -19.15283 -19.14757 -19.14693 -19.14461 -19.14237 -19.13956 -6.86160 -1.20263 -1.16176 -1.15389 -1.09232 -1.04663 -1.04074 -1.03421 -1.03045 -1.02825 -1.01943 -0.60009 -0.59126 -0.58462 -0.56695 -0.56370 -0.55908 -0.55687 -0.54406 -0.53019 -0.50276 -0.50120 -0.46467 -0.44380 -0.43895 -0.43415 -0.42045 -0.41277 -0.40892 -0.40168 -0.39831 -0.38968 -0.38814 -0.37097 -0.37028 -0.35472 -0.34482 -0.34181 -0.34120 -0.33737 -0.33126 -0.02026 0.00291 0.00730 0.02661 0.04019 0.05518 0.07489 0.08499 0.09133 0.10488 0.11092 0.11396 0.12114 0.13421 0.13970 0.14238 0.14479 0.15176 0.15698 0.16401 0.17076 0.17447 0.18789 0.19292 0.20093 0.20270 0.21182 0.21710 0.22279 0.22339 0.23802 0.24302 0.24684 0.25053 0.25460 0.25662 0.26205 0.26863 0.27597 0.29041 0.29435 0.29938 0.31011 0.31152 0.31586 0.32002 0.32900 0.33786 0.34422 0.34995 0.35995 0.37877 0.38454 0.39050 0.40200 0.41593 0.45559 0.46543 0.46861 0.48124 0.48713 0.49227 0.50189 0.50765 0.51888 0.52580 0.53703 0.53868 0.55126 0.57727 0.58659 0.59096 0.60050 0.61644 0.61817 0.63190 0.63833 0.64661 0.67879 0.76361 0.91778 0.93269 0.93860 0.94995 0.96616 0.97666 0.97861 0.99190 0.99751 1.01048 1.01275 1.02198 1.03179 1.04252 1.05350 1.07030 1.08009 1.09589 1.10604 1.11294 1.11978 1.14387 1.17881 1.19847 1.22637 1.23503 1.25773 1.26517 1.27371 1.28157 1.30036 1.32835 1.33686 1.34935 1.36009 1.36055 1.36929 1.37618 1.38619 1.38916 1.40119 1.41769 1.42567 1.43791 1.44929 1.46789 1.47655 1.48943 1.49981 1.51173 1.51904 1.52544 1.53409 1.57490 1.60019 1.60744 1.63172 1.63985 1.65635 1.66488 1.68667 1.69308 1.71907 1.73760 1.76015 1.76972 1.78952 1.83495 1.88330 1.95953 1.99936 2.00243 2.00950 2.02459 2.04508 2.08033 2.09578 2.13703 2.18674 2.21482 2.22350 2.24741 2.27152 2.28604 2.29970 2.32812 2.34992 2.39031 2.43187 2.44027 2.46722 2.49090 2.51556 2.56848 2.63602 2.66342 2.68643 2.69111 2.71311 2.71971 2.72738 2.75115 2.82470 2.90897 3.06418 3.07218 3.08956 3.10472 3.11183 3.11646 3.13655 3.15450 3.17125 3.17981 3.19338 3.20632 3.21036 3.26856 3.27812 3.29686 3.30405 3.30816 3.31249 3.35019 3.49686 3.54079 3.66848 3.67865 3.70216 3.71510 3.72195 3.78606 3.80132 3.81700 3.82708 3.83113 3.83686 3.84223 3.87708 3.88119 3.88964 3.89712 3.90653 3.90906 3.91960 3.92028 3.96195 3.98017 4.08846 4.24201 4.25060 4.36445 4.65250 4.67829 4.94533 4.95828 4.97835 4.99816 5.00929 5.07270 5.14394 5.30295 5.33294 5.36184 5.37882 5.39419 5.41540 5.54633 5.62639 5.63204 5.64992 5.65713 5.67358 5.71663 5.80702 6.32566 6.35458 6.38836 6.40390 6.44169 6.46616 6.53325 6.63759 6.68939 14.55376 49.85206 49.85934 49.87416 49.88630 49.90761 49.93804 49.95614 66.83007 66.84933 66.85823 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 -0.624077 0.485749 0.480074 0.399889 -0.590634 0.274035 -0.885661 0.408040 0.280282 0.309612 -0.675851 0.368570 -0.610334 0.343628 0.270047 -0.702812 0.432780 0.286447 -0.589109 0.302395 0.263434 0.982107 -0.467814 -0.361371 -0.379426 -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 0.749785 -0.036317 -0.576049 0.092608 0.003342 0.016415 -0.023280 0.982107 -0.467814 -0.361371 -0.379426 0.00000 3.39910173e-01 4.12581931e-01 1.69881484e-01 8.00484222e+01 1.43144096e+00 7.53227867e+01 -5.57797527e-01 3.53357862e-01 7.04074260e+01 -3.4142 -2.3890 -0.0002 0.0004 0.0008 3.1584 25.1777 33.5799 42.5672 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 25.1664 33.5794 42.5656 47.5111 62.9809 77.9499 80.8233 99.6516 130.6843 151.5023 173.5712 181.9454 207.0869 214.8388 220.3226 243.2993 249.1962 254.1308 265.4031 304.1713 325.1770 349.1771 367.1017 381.7933 391.9236 400.4373 419.6057 439.9564 492.7455 504.8630 509.9825 529.2712 545.4855 628.3270 680.7056 718.9865 747.3186 806.3457 849.5024 888.0936 949.1874 981.3073 985.5324 1006.9547 1086.5896 1111.9718 1164.0222 1413.3931 1625.1664 1643.9951 1646.0663 1672.6942 1707.9110 1727.0470 1807.1914 2001.8513 2846.7881 3039.9291 3314.7673 3470.6600 3476.0540 3606.2808 3639.7238 3680.7832 3861.4849 3877.1515 3880.2986 3881.6280 3897.9157 7.3662 5.2157 5.6032 7.8664 4.8959 7.3861 5.9868 7.0198 6.2591 4.9017 5.5248 5.6663 1.2129 4.3231 1.1799 4.9274 5.2479 3.5605 1.3750 1.2329 2.5061 4.1214 5.7851 1.1227 1.1567 2.0993 1.6525 1.8612 3.1097 4.2179 1.8149 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-0.000021101 0.000012787 0.000002432 0.000002454 -0.000010629 0.000000503 0.000006832 0.000002055 0.000000501 0.000000279 -0.000002510 0.000000378 -0.000004320 -0.000000493 0.000021535 -0.000002604 -0.000011722 -0.000005888 0.000005767 0.000010380 -0.000000367 0.000004480 -0.000004514 -0.000000857 -0.000004920 0.000000101 -0.000003278 -0.000001353 -0.000003526 -0.000016053 -0.000005714 -0.000002826 0.000007242 0.000011963 -0.000003504 0.000005839 -0.000003186 0.000003088 0.000015354 -0.000003473 0.000012284 0.000004697 0.000006373 -0.000003778 -0.000003617 0.000003014 0.000000487 0.000023867 -0.000006404 0.000013781 -0.000010229 0.000008162 -0.000001635 -0.000002317 0.000003308 -0.000004182 -0.000023881 -0.000004644 -0.000005282 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:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; 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:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF56 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 51 816.5074722673 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) -0.0259015594 0.000000 1.075907 0.000000 1.016889 1.741087 0.000000 2.945874 1.952739 3.282854 0.000000 3.975924 3.262559 3.964944 1.766710 0.000000 3.669414 3.166763 3.615765 2.178801 0.972603 0.000000 2.594269 2.958648 3.068391 3.954076 4.415477 3.702335 0.000000 1.008629 1.656731 1.628218 3.235413 4.062561 3.560519 1.596611 0.000000 4.891096 4.149702 4.911341 2.486864 0.961040 1.554300 5.056177 4.902099 0.000000 3.220642 3.740140 3.684832 4.883611 5.372145 4.634807 0.962613 2.227684 5.993125 0.000000 2.469463 1.400705 3.054751 0.983355 2.717777 2.963340 3.711759 2.832343 3.439838 4.563847 0.000000 2.820669 1.900249 3.571354 1.556860 3.049195 3.158674 3.371651 2.871905 3.621782 4.173226 0.983768 0.000000 3.642395 3.129389 4.481631 3.123130 4.079411 3.867022 2.822220 3.180612 4.455930 3.388939 2.742396 1.799879 0.000000 3.216703 2.968921 3.999524 3.346608 4.126421 3.699478 1.880243 2.538748 4.594772 2.429547 3.004619 2.234947 0.975975 0.000000 4.474035 3.933188 5.237115 3.563748 4.200519 3.983646 3.327616 3.951282 4.376773 3.859040 3.396143 2.459222 0.962137 1.542001 0.000000 2.562581 3.167733 1.548697 4.280313 4.446969 4.048022 4.092906 2.967870 5.348471 4.634512 4.313029 4.921499 5.844273 5.299394 6.503038 0.000000 3.077773 3.708125 2.155046 4.674091 4.544843 3.974267 3.945842 3.180705 5.370966 4.429925 4.810600 5.302311 6.001087 5.354151 6.565258 0.991367 0.000000 3.155701 3.854799 2.188786 5.102871 5.356429 4.999322 4.812442 3.632209 6.261568 5.238897 5.054272 5.695549 6.638089 6.084644 7.346425 0.961686 1.569306 0.000000 4.308996 4.934030 3.576410 5.695694 5.198640 4.418224 4.168686 4.043325 5.851009 4.479402 5.937826 6.240724 6.559236 5.784477 6.953633 2.687765 1.698230 3.105457 0.000000 4.145074 4.755793 3.609921 5.511258 5.051207 4.175145 3.456238 3.664187 5.662201 3.704968 5.717461 5.870684 5.946323 5.116679 6.283733 3.126334 2.215380 3.674605 0.975147 0.000000 4.943981 5.423283 4.195417 5.885189 5.103909 4.343066 4.761477 4.706278 5.645410 5.154048 6.272358 6.596749 6.959147 6.237076 7.259850 3.229014 2.273535 3.693001 0.962366 1.538744 0.000000 3.434127 3.661143 3.572680 4.113337 3.942562 3.044594 1.484718 2.581869 4.437324 2.039348 4.225719 3.966819 3.502324 2.662022 3.691014 4.166723 3.739939 4.992103 3.507073 2.689316 3.860072 0.000000 3.067136 3.088711 2.973421 3.192406 2.722551 1.797371 2.327706 2.571720 3.314652 3.147185 3.549567 3.573133 3.747842 3.144005 3.988969 3.384679 3.035866 4.314205 3.131364 2.629082 3.300511 1.425606 0.000000 4.534711 4.535297 4.808557 4.549847 4.218450 3.384280 2.366942 3.682435 4.442154 2.763676 4.741076 4.262885 3.377972 2.695371 3.196296 5.475519 5.051594 6.336071 4.681960 3.827800 4.865464 1.385170 2.306837 0.000000 4.172059 4.662458 4.066730 5.332528 5.014962 4.065276 2.370700 3.347235 5.514077 2.461381 5.448647 5.292387 4.849613 3.947059 5.049144 4.248043 3.567570 4.927015 2.772551 1.805765 3.180625 1.418485 2.305033 2.315267 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:-.301,1.5308,-1.4775;-1.1692,1.7156,-.8696;.5492,1.9117,-1.0698;-2.1116,1.6929,.8406;-1.3311,1.206,2.3489;-.7006,.5367,2.032;-.2108,-1.054,-1.2751;-.1969,.5276,-1.4927;-1.7289,.8592,3.152;.0828,-1.6252,-1.9922;-2.3472,1.7498,-.1125;-2.7888,.8934,-.311;-2.9796,-.8352,-.7748;-2.0675,-1.1119,-.9847;-3.3176,-1.5043,-.1716;1.9079,2.3548,-.4733;2.4614,1.6108,-.1227;2.4912,2.9181,-.9903;3.3837,.2719,.368;2.8822,-.5431,.1802;3.5719,.2398,1.3112;.3683,-1.4852,.0222;.3527,-.3364,.8663;-.3786,-2.5063,.5863;1.7177,-1.8781,-.1696; 0.7412140 0.5982269 0.4591023 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= 1.62D-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 -860.028371981483 -860.028371981 1 8.574158879541e+02 -3.673455488238e+03 1.139529657595e+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. PT44.500S Tue Apr 25 00:16:19 2023 -24.65162 -24.64844 -24.63407 -19.18527 -19.15283 -19.14757 -19.14693 -19.14461 -19.14237 -19.13956 -6.86160 -1.20263 -1.16176 -1.15389 -1.09232 -1.04663 -1.04074 -1.03421 -1.03045 -1.02825 -1.01943 -0.60008 -0.59126 -0.58461 -0.56695 -0.56370 -0.55908 -0.55687 -0.54406 -0.53019 -0.50276 -0.50120 -0.46467 -0.44380 -0.43895 -0.43415 -0.42045 -0.41277 -0.40892 -0.40168 -0.39831 -0.38968 -0.38814 -0.37097 -0.37028 -0.35472 -0.34482 -0.34181 -0.34120 -0.33737 -0.33126 -0.02026 0.00291 0.00730 0.02661 0.04019 0.05518 0.07489 0.08499 0.09133 0.10488 0.11092 0.11396 0.12114 0.13421 0.13970 0.14238 0.14479 0.15176 0.15698 0.16401 0.17076 0.17447 0.18789 0.19292 0.20093 0.20270 0.21182 0.21710 0.22279 0.22339 0.23802 0.24302 0.24684 0.25053 0.25460 0.25662 0.26205 0.26863 0.27597 0.29041 0.29435 0.29938 0.31011 0.31152 0.31586 0.32002 0.32900 0.33786 0.34422 0.34995 0.35995 0.37877 0.38454 0.39050 0.40200 0.41593 0.45559 0.46543 0.46861 0.48124 0.48713 0.49227 0.50189 0.50765 0.51888 0.52580 0.53703 0.53868 0.55126 0.57727 0.58659 0.59096 0.60050 0.61644 0.61817 0.63190 0.63833 0.64661 0.67879 0.76361 0.91778 0.93269 0.93860 0.94995 0.96616 0.97666 0.97861 0.99190 0.99751 1.01048 1.01275 1.02198 1.03179 1.04252 1.05350 1.07030 1.08009 1.09589 1.10604 1.11294 1.11978 1.14387 1.17881 1.19847 1.22637 1.23503 1.25773 1.26517 1.27371 1.28157 1.30036 1.32835 1.33686 1.34935 1.36009 1.36055 1.36929 1.37618 1.38619 1.38916 1.40119 1.41769 1.42567 1.43791 1.44929 1.46789 1.47655 1.48943 1.49981 1.51173 1.51904 1.52544 1.53409 1.57490 1.60019 1.60744 1.63172 1.63985 1.65635 1.66488 1.68667 1.69308 1.71907 1.73760 1.76015 1.76972 1.78952 1.83495 1.88330 1.95953 1.99936 2.00243 2.00950 2.02459 2.04508 2.08034 2.09578 2.13703 2.18674 2.21482 2.22350 2.24741 2.27152 2.28604 2.29970 2.32812 2.34992 2.39031 2.43187 2.44027 2.46722 2.49090 2.51556 2.56848 2.63602 2.66342 2.68643 2.69111 2.71311 2.71971 2.72738 2.75115 2.82470 2.90897 3.06418 3.07218 3.08956 3.10472 3.11183 3.11646 3.13655 3.15450 3.17125 3.17981 3.19338 3.20632 3.21036 3.26856 3.27812 3.29686 3.30405 3.30816 3.31249 3.35019 3.49686 3.54079 3.66848 3.67865 3.70216 3.71510 3.72195 3.78606 3.80132 3.81700 3.82708 3.83113 3.83686 3.84223 3.87708 3.88119 3.88964 3.89712 3.90653 3.90906 3.91960 3.92028 3.96195 3.98017 4.08846 4.24201 4.25060 4.36445 4.65250 4.67829 4.94533 4.95828 4.97835 4.99816 5.00929 5.07270 5.14394 5.30295 5.33294 5.36184 5.37882 5.39419 5.41540 5.54633 5.62639 5.63204 5.64992 5.65713 5.67358 5.71663 5.80702 6.32566 6.35458 6.38836 6.40390 6.44169 6.46616 6.53325 6.63759 6.68939 14.55376 49.85206 49.85934 49.87416 49.88630 49.90761 49.93804 49.95614 66.83007 66.84933 66.85823 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 -0.624077 0.485748 0.480074 0.399889 -0.590634 0.274035 -0.885662 0.408039 0.280282 0.309612 -0.675851 0.368570 -0.610334 0.343628 0.270047 -0.702812 0.432780 0.286447 -0.589109 0.302395 0.263434 0.982107 -0.467814 -0.361370 -0.379426 -0.00000 0.8640 1.0487 0.4318 1.4257 -64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762 0.5740 -8.7217 8.1477 11.0634 -5.6043 0.5762 9.8342 14.0102 28.0063 17.7601 -1.1465 39.0732 5.9405 -8.8508 -23.8776 -8.6314 -1468.8636 -1043.7976 -408.4706 108.4592 -18.8694 98.2991 -20.8740 -58.6060 20.6760 -371.6336 -270.7895 -253.2098 -28.8641 -32.7100 0.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028372 RMSD=3.976e-09 Dipole=0.2503262,0.3148374,-0.3909429 Quadrupole=-7.3735355,7.6606867,-0.2871512,-5.3616022,-6.0414361,-1.68786 PG=C01 [X(B1F3H14O7)] 0 0.7626351788 1.7103120601 1.138254312 0 1.5319014273 0.9867534835 1.3438454403 0 0.8558281188 2.1275145061 0.2155841406 0 2.5972283096 -0.5783949796 0.8657452852 0 2.4501797052 -1.3856980171 -0.6988324763 0 1.5077238291 -1.2503707333 -0.8973774206 0 -1.287127431 0.1204319837 1.1068657524 0 -0.0999054113 1.1874800232 1.1397063063 0 2.6590530979 -2.2939105945 -0.9336096541 0 -2.1585021034 0.383622439 1.4200108167 0 2.3741186238 -0.0797169347 1.6833811828 0 1.7986340757 -0.6898594582 2.1975248582 0 0.304057652 -1.514682357 2.768026836 0 -0.4030719495 -1.0678838654 2.265168259 0 0.1479740395 -2.4563903783 2.6474830704 0 0.8493007775 2.7314531497 -1.2104864835 0 0.1414509555 2.3700961535 -1.8030895978 0 0.8456717755 3.6868316922 -1.3203880731 0 -1.1547258262 1.7677889538 -2.7202254389 0 -1.6661918726 1.1437891819 -2.1725599134 0 -0.8945863871 1.2647985173 -3.4983486067 0 -1.3830274283 -0.6297051159 -0.1708216267 0 -0.117498445 -0.4875897624 -0.8115952823 0 -1.6590301855 -1.9679035394 0.0566482635 0 -2.3695520719 -0.0324526115 -0.9967508594 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF56 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 51 816.5074722673 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) -0.0259015594 0.000000 1.075907 0.000000 1.016889 1.741087 0.000000 2.945874 1.952739 3.282854 0.000000 3.975924 3.262559 3.964944 1.766710 0.000000 3.669414 3.166763 3.615765 2.178801 0.972603 0.000000 2.594269 2.958648 3.068391 3.954076 4.415477 3.702335 0.000000 1.008629 1.656731 1.628218 3.235413 4.062561 3.560519 1.596611 0.000000 4.891096 4.149702 4.911341 2.486864 0.961040 1.554300 5.056177 4.902099 0.000000 3.220642 3.740140 3.684832 4.883611 5.372145 4.634807 0.962613 2.227684 5.993125 0.000000 2.469463 1.400705 3.054751 0.983355 2.717777 2.963340 3.711759 2.832343 3.439838 4.563847 0.000000 2.820669 1.900249 3.571354 1.556860 3.049195 3.158674 3.371651 2.871905 3.621782 4.173226 0.983768 0.000000 3.642395 3.129389 4.481631 3.123130 4.079411 3.867022 2.822220 3.180612 4.455930 3.388939 2.742396 1.799879 0.000000 3.216703 2.968921 3.999524 3.346608 4.126421 3.699478 1.880243 2.538748 4.594772 2.429547 3.004619 2.234947 0.975975 0.000000 4.474035 3.933188 5.237115 3.563748 4.200519 3.983646 3.327616 3.951282 4.376773 3.859040 3.396143 2.459222 0.962137 1.542001 0.000000 2.562581 3.167733 1.548697 4.280313 4.446969 4.048022 4.092906 2.967870 5.348471 4.634512 4.313029 4.921499 5.844273 5.299394 6.503038 0.000000 3.077773 3.708125 2.155046 4.674091 4.544843 3.974267 3.945842 3.180705 5.370966 4.429925 4.810600 5.302311 6.001087 5.354151 6.565258 0.991367 0.000000 3.155701 3.854799 2.188786 5.102871 5.356429 4.999322 4.812442 3.632209 6.261568 5.238897 5.054272 5.695549 6.638089 6.084644 7.346425 0.961686 1.569306 0.000000 4.308996 4.934030 3.576410 5.695694 5.198640 4.418224 4.168686 4.043325 5.851009 4.479402 5.937826 6.240724 6.559236 5.784477 6.953633 2.687765 1.698230 3.105457 0.000000 4.145074 4.755793 3.609921 5.511258 5.051207 4.175145 3.456238 3.664187 5.662201 3.704968 5.717461 5.870684 5.946323 5.116679 6.283733 3.126334 2.215380 3.674605 0.975147 0.000000 4.943981 5.423283 4.195417 5.885189 5.103909 4.343066 4.761477 4.706278 5.645410 5.154048 6.272358 6.596749 6.959147 6.237076 7.259850 3.229014 2.273535 3.693001 0.962366 1.538744 0.000000 3.434127 3.661143 3.572680 4.113337 3.942562 3.044594 1.484718 2.581869 4.437324 2.039348 4.225719 3.966819 3.502324 2.662022 3.691014 4.166723 3.739939 4.992103 3.507073 2.689316 3.860072 0.000000 3.067136 3.088711 2.973421 3.192406 2.722551 1.797371 2.327706 2.571720 3.314652 3.147185 3.549567 3.573133 3.747842 3.144005 3.988969 3.384679 3.035866 4.314205 3.131364 2.629082 3.300511 1.425606 0.000000 4.534711 4.535297 4.808557 4.549847 4.218450 3.384280 2.366942 3.682435 4.442154 2.763676 4.741076 4.262885 3.377972 2.695371 3.196296 5.475519 5.051594 6.336071 4.681960 3.827800 4.865464 1.385170 2.306837 0.000000 4.172059 4.662458 4.066730 5.332528 5.014962 4.065276 2.370700 3.347235 5.514077 2.461381 5.448647 5.292387 4.849613 3.947059 5.049144 4.248043 3.567570 4.927015 2.772551 1.805765 3.180625 1.418485 2.305033 2.315267 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:-.301,1.5308,-1.4775;-1.1692,1.7156,-.8696;.5492,1.9117,-1.0698;-2.1116,1.6929,.8406;-1.3311,1.206,2.3489;-.7006,.5367,2.032;-.2108,-1.054,-1.2751;-.1969,.5276,-1.4927;-1.7289,.8592,3.152;.0828,-1.6252,-1.9922;-2.3472,1.7498,-.1125;-2.7888,.8934,-.311;-2.9796,-.8352,-.7748;-2.0675,-1.1119,-.9847;-3.3176,-1.5043,-.1716;1.9079,2.3548,-.4733;2.4614,1.6108,-.1227;2.4912,2.9181,-.9903;3.3837,.2719,.368;2.8822,-.5431,.1802;3.5719,.2398,1.3112;.3683,-1.4852,.0222;.3527,-.3364,.8663;-.3786,-2.5063,.5863;1.7177,-1.8781,-.1696; 0.7412140 0.5982269 0.4591023 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= 1.62D-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 -860.028371981483 -860.028371981 1 8.574158879541e+02 -3.673455488238e+03 1.139529657595e+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 7.6343 162.40 0.0323 0.000 50 52 0.11125 51 52 0.64040 51 53 -0.22688 -859.747815993 2 Singlet-A 7.7860 159.24 0.0532 0.000 48 52 0.13192 49 52 0.22398 50 52 0.57719 50 54 0.22275 3 Singlet-A 7.7950 159.06 0.0096 0.000 48 52 0.32998 49 52 0.52528 50 52 -0.21120 50 54 -0.15542 4 Singlet-A 7.8723 157.50 0.0637 0.000 48 52 0.53300 48 53 0.24230 49 52 -0.32135 49 53 -0.17668 5 Singlet-A 8.0311 154.38 0.0255 0.000 46 53 0.14143 47 52 0.63984 51 52 -0.11997 6 Singlet-A 8.2463 150.35 0.0342 0.000 46 52 0.59797 46 53 0.13484 46 55 0.11715 47 53 0.22093 50 54 0.11150 7 Singlet-A 8.3888 147.80 0.0092 0.000 47 52 0.13983 51 52 0.21679 51 53 0.57069 51 54 -0.24026 51 56 -0.14504 8 Singlet-A 8.4692 146.39 0.0133 0.000 50 52 -0.30775 50 53 -0.25644 50 54 0.47180 50 56 -0.12938 51 54 -0.22824 9 Singlet-A 8.5612 144.82 0.0089 0.000 44 52 -0.12396 48 52 0.20760 48 53 -0.25455 49 53 0.26882 49 54 0.12961 50 54 0.17204 51 53 0.16870 51 54 0.44332 10 Singlet-A 8.5685 144.70 0.0056 0.000 47 52 0.11129 48 52 -0.17192 48 53 0.36447 48 54 0.13510 49 52 0.15458 49 53 -0.21220 50 53 -0.10977 50 54 0.13916 51 53 0.15002 51 54 0.37802 11 Singlet-A 8.6308 143.65 0.0077 0.000 45 52 -0.19189 48 53 0.18054 48 54 0.31003 49 52 0.14155 49 53 0.19140 49 54 0.43342 50 53 0.14217 51 54 -0.17689 12 Singlet-A 8.6480 143.37 0.0239 0.000 44 52 0.29510 45 52 0.50777 48 53 0.17635 49 53 0.22478 50 53 0.16557 13 Singlet-A 8.6928 142.63 0.0056 0.000 44 52 -0.15759 45 52 -0.11012 48 54 -0.11092 49 54 -0.17284 50 53 0.56855 50 54 0.22237 14 Singlet-A 8.7052 142.43 0.0045 0.000 44 52 -0.27978 48 53 0.32836 48 54 -0.12656 49 53 0.42981 49 54 -0.25361 50 53 -0.10750 50 54 -0.11390 15 Singlet-A 8.7198 142.19 0.0022 0.000 44 52 0.51719 45 52 -0.38583 48 54 -0.12606 49 53 0.18922 16 Singlet-A 8.7875 141.09 0.0018 0.000 45 52 -0.12258 46 52 -0.28965 46 53 0.11694 47 53 0.56636 17 Singlet-A 8.8815 139.60 0.0015 0.000 46 53 0.19841 47 54 0.36221 48 53 -0.12408 48 54 0.38615 49 54 -0.32778 18 Singlet-A 8.9190 139.01 0.0042 0.000 46 53 0.17536 47 54 0.46489 48 53 0.10849 48 54 -0.37932 49 54 0.18830 19 Singlet-A 8.9867 137.96 0.0031 0.000 46 52 -0.11236 46 53 0.48470 46 55 0.16167 47 53 -0.25836 47 54 -0.29102 47 55 0.14321 20 Singlet-A 9.1133 136.05 0.0140 0.000 42 52 0.12510 48 54 0.14574 48 55 0.49361 48 57 0.10748 49 55 -0.37473 PT3258.200S Tue Apr 25 00:23:07 2023 -24.65162 -24.64844 -24.63407 -19.18527 -19.15283 -19.14757 -19.14693 -19.14461 -19.14237 -19.13956 -6.86160 -1.20263 -1.16176 -1.15389 -1.09232 -1.04663 -1.04074 -1.03421 -1.03045 -1.02825 -1.01943 -0.60008 -0.59126 -0.58461 -0.56695 -0.56370 -0.55908 -0.55687 -0.54406 -0.53019 -0.50276 -0.50120 -0.46467 -0.44380 -0.43895 -0.43415 -0.42045 -0.41277 -0.40892 -0.40168 -0.39831 -0.38968 -0.38814 -0.37097 -0.37028 -0.35472 -0.34482 -0.34181 -0.34120 -0.33737 -0.33126 -0.02026 0.00291 0.00730 0.02661 0.04019 0.05518 0.07489 0.08499 0.09133 0.10488 0.11092 0.11396 0.12114 0.13421 0.13970 0.14238 0.14479 0.15176 0.15698 0.16401 0.17076 0.17447 0.18789 0.19292 0.20093 0.20270 0.21182 0.21710 0.22279 0.22339 0.23802 0.24302 0.24684 0.25053 0.25460 0.25662 0.26205 0.26863 0.27597 0.29041 0.29435 0.29938 0.31011 0.31152 0.31586 0.32002 0.32900 0.33786 0.34422 0.34995 0.35995 0.37877 0.38454 0.39050 0.40200 0.41593 0.45559 0.46543 0.46861 0.48124 0.48713 0.49227 0.50189 0.50765 0.51888 0.52580 0.53703 0.53868 0.55126 0.57727 0.58659 0.59096 0.60050 0.61644 0.61817 0.63190 0.63833 0.64661 0.67879 0.76361 0.91778 0.93269 0.93860 0.94995 0.96616 0.97666 0.97861 0.99190 0.99751 1.01048 1.01275 1.02198 1.03179 1.04252 1.05350 1.07030 1.08009 1.09589 1.10604 1.11294 1.11978 1.14387 1.17881 1.19847 1.22637 1.23503 1.25773 1.26517 1.27371 1.28157 1.30036 1.32835 1.33686 1.34935 1.36009 1.36055 1.36929 1.37618 1.38619 1.38916 1.40119 1.41769 1.42567 1.43791 1.44929 1.46789 1.47655 1.48943 1.49981 1.51173 1.51904 1.52544 1.53409 1.57490 1.60019 1.60744 1.63172 1.63985 1.65635 1.66488 1.68667 1.69308 1.71907 1.73760 1.76015 1.76972 1.78952 1.83495 1.88330 1.95953 1.99936 2.00243 2.00950 2.02459 2.04508 2.08034 2.09578 2.13703 2.18674 2.21482 2.22350 2.24741 2.27152 2.28604 2.29970 2.32812 2.34992 2.39031 2.43187 2.44027 2.46722 2.49090 2.51556 2.56848 2.63602 2.66342 2.68643 2.69111 2.71311 2.71971 2.72738 2.75115 2.82470 2.90897 3.06418 3.07218 3.08956 3.10472 3.11183 3.11646 3.13655 3.15450 3.17125 3.17981 3.19338 3.20632 3.21036 3.26856 3.27812 3.29686 3.30405 3.30816 3.31249 3.35019 3.49686 3.54079 3.66848 3.67865 3.70216 3.71510 3.72195 3.78606 3.80132 3.81700 3.82708 3.83113 3.83686 3.84223 3.87708 3.88119 3.88964 3.89712 3.90653 3.90906 3.91960 3.92028 3.96195 3.98017 4.08846 4.24201 4.25060 4.36445 4.65250 4.67829 4.94533 4.95828 4.97835 4.99816 5.00929 5.07270 5.14394 5.30295 5.33294 5.36184 5.37882 5.39419 5.41540 5.54633 5.62639 5.63204 5.64992 5.65713 5.67358 5.71663 5.80702 6.32566 6.35458 6.38836 6.40390 6.44169 6.46616 6.53325 6.63759 6.68939 14.55376 49.85206 49.85934 49.87416 49.88630 49.90761 49.93804 49.95614 66.83007 66.84933 66.85823 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 -0.624077 0.485748 0.480074 0.399889 -0.590634 0.274035 -0.885662 0.408039 0.280282 0.309612 -0.675851 0.368570 -0.610334 0.343628 0.270047 -0.702812 0.432780 0.286447 -0.589109 0.302395 0.263434 0.982107 -0.467814 -0.361370 -0.379426 -0.00000 0.8640 1.0487 0.4318 1.4257 -64.7925 -74.0882 -57.2188 11.0634 -5.6043 0.5762 0.5740 -8.7217 8.1477 11.0634 -5.6043 0.5762 9.8342 14.0102 28.0063 17.7601 -1.1465 39.0732 5.9405 -8.8508 -23.8776 -8.6314 -1468.8636 -1043.7976 -408.4706 108.4592 -18.8694 98.2991 -20.8740 -58.6060 20.6760 -371.6336 -270.7895 -253.2098 -28.8641 -32.7100 0.4766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.028372 RMSD=3.976e-09 PG=C01 [X(B1F3H14O7)] 0 0.7626351788 1.7103120601 1.138254312 0 1.5319014273 0.9867534835 1.3438454403 0 0.8558281188 2.1275145061 0.2155841406 0 2.5972283096 -0.5783949796 0.8657452852 0 2.4501797052 -1.3856980171 -0.6988324763 0 1.5077238291 -1.2503707333 -0.8973774206 0 -1.287127431 0.1204319837 1.1068657524 0 -0.0999054113 1.1874800232 1.1397063063 0 2.6590530979 -2.2939105945 -0.9336096541 0 -2.1585021034 0.383622439 1.4200108167 0 2.3741186238 -0.0797169347 1.6833811828 0 1.7986340757 -0.6898594582 2.1975248582 0 0.304057652 -1.514682357 2.768026836 0 -0.4030719495 -1.0678838654 2.265168259 0 0.1479740395 -2.4563903783 2.6474830704 0 0.8493007775 2.7314531497 -1.2104864835 0 0.1414509555 2.3700961535 -1.8030895978 0 0.8456717755 3.6868316922 -1.3203880731 0 -1.1547258262 1.7677889538 -2.7202254389 0 -1.6661918726 1.1437891819 -2.1725599134 0 -0.8945863871 1.2647985173 -3.4983486067 0 -1.3830274283 -0.6297051159 -0.1708216267 0 -0.117498445 -0.4875897624 -0.8115952823 0 -1.6590301855 -1.9679035394 0.0566482635 0 -2.3695520719 -0.0324526115 -0.9967508594 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7626,1.7103,1.1383;1.5319,.9868,1.3438;.8558,2.1275,.2156;2.5972,-.5784,.8657;2.4502,-1.3857,-.6988;1.5077,-1.2504,-.8974;-1.2871,.1204,1.1069;-.0999,1.1875,1.1397;2.6591,-2.2939,-.9336;-2.1585,.3836,1.42;2.3741,-.0797,1.6834;1.7986,-.6899,2.1975;.3041,-1.5147,2.768;-.4031,-1.0679,2.2652;.148,-2.4564,2.6475;.8493,2.7315,-1.2105;.1415,2.3701,-1.8031;.8457,3.6868,-1.3204;-1.1547,1.7678,-2.7202;-1.6662,1.1438,-2.1726;-.8946,1.2648,-3.4983;-1.383,-.6297,-.1708;-.1175,-.4876,-.8116;-1.659,-1.9679,.0566;-2.3696,-.0325,-.9968; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF56 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 51 816.5074722673 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) -0.0259015594 0.000000 1.075907 0.000000 1.016889 1.741087 0.000000 2.945874 1.952739 3.282854 0.000000 3.975924 3.262559 3.964944 1.766710 0.000000 3.669414 3.166763 3.615765 2.178801 0.972603 0.000000 2.594269 2.958648 3.068391 3.954076 4.415477 3.702335 0.000000 1.008629 1.656731 1.628218 3.235413 4.062561 3.560519 1.596611 0.000000 4.891096 4.149702 4.911341 2.486864 0.961040 1.554300 5.056177 4.902099 0.000000 3.220642 3.740140 3.684832 4.883611 5.372145 4.634807 0.962613 2.227684 5.993125 0.000000 2.469463 1.400705 3.054751 0.983355 2.717777 2.963340 3.711759 2.832343 3.439838 4.563847 0.000000 2.820669 1.900249 3.571354 1.556860 3.049195 3.158674 3.371651 2.871905 3.621782 4.173226 0.983768 0.000000 3.642395 3.129389 4.481631 3.123130 4.079411 3.867022 2.822220 3.180612 4.455930 3.388939 2.742396 1.799879 0.000000 3.216703 2.968921 3.999524 3.346608 4.126421 3.699478 1.880243 2.538748 4.594772 2.429547 3.004619 2.234947 0.975975 0.000000 4.474035 3.933188 5.237115 3.563748 4.200519 3.983646 3.327616 3.951282 4.376773 3.859040 3.396143 2.459222 0.962137 1.542001 0.000000 2.562581 3.167733 1.548697 4.280313 4.446969 4.048022 4.092906 2.967870 5.348471 4.634512 4.313029 4.921499 5.844273 5.299394 6.503038 0.000000 3.077773 3.708125 2.155046 4.674091 4.544843 3.974267 3.945842 3.180705 5.370966 4.429925 4.810600 5.302311 6.001087 5.354151 6.565258 0.991367 0.000000 3.155701 3.854799 2.188786 5.102871 5.356429 4.999322 4.812442 3.632209 6.261568 5.238897 5.054272 5.695549 6.638089 6.084644 7.346425 0.961686 1.569306 0.000000 4.308996 4.934030 3.576410 5.695694 5.198640 4.418224 4.168686 4.043325 5.851009 4.479402 5.937826 6.240724 6.559236 5.784477 6.953633 2.687765 1.698230 3.105457 0.000000 4.145074 4.755793 3.609921 5.511258 5.051207 4.175145 3.456238 3.664187 5.662201 3.704968 5.717461 5.870684 5.946323 5.116679 6.283733 3.126334 2.215380 3.674605 0.975147 0.000000 4.943981 5.423283 4.195417 5.885189 5.103909 4.343066 4.761477 4.706278 5.645410 5.154048 6.272358 6.596749 6.959147 6.237076 7.259850 3.229014 2.273535 3.693001 0.962366 1.538744 0.000000 3.434127 3.661143 3.572680 4.113337 3.942562 3.044594 1.484718 2.581869 4.437324 2.039348 4.225719 3.966819 3.502324 2.662022 3.691014 4.166723 3.739939 4.992103 3.507073 2.689316 3.860072 0.000000 3.067136 3.088711 2.973421 3.192406 2.722551 1.797371 2.327706 2.571720 3.314652 3.147185 3.549567 3.573133 3.747842 3.144005 3.988969 3.384679 3.035866 4.314205 3.131364 2.629082 3.300511 1.425606 0.000000 4.534711 4.535297 4.808557 4.549847 4.218450 3.384280 2.366942 3.682435 4.442154 2.763676 4.741076 4.262885 3.377972 2.695371 3.196296 5.475519 5.051594 6.336071 4.681960 3.827800 4.865464 1.385170 2.306837 0.000000 4.172059 4.662458 4.066730 5.332528 5.014962 4.065276 2.370700 3.347235 5.514077 2.461381 5.448647 5.292387 4.849613 3.947059 5.049144 4.248043 3.567570 4.927015 2.772551 1.805765 3.180625 1.418485 2.305033 2.315267 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:-.301,1.5308,-1.4775;-1.1692,1.7156,-.8696;.5492,1.9117,-1.0698;-2.1116,1.6929,.8406;-1.3311,1.206,2.3489;-.7006,.5367,2.032;-.2108,-1.054,-1.2751;-.1969,.5276,-1.4927;-1.7289,.8592,3.152;.0828,-1.6252,-1.9922;-2.3472,1.7498,-.1125;-2.7888,.8934,-.311;-2.9796,-.8352,-.7748;-2.0675,-1.1119,-.9847;-3.3176,-1.5043,-.1716;1.9079,2.3548,-.4733;2.4614,1.6108,-.1227;2.4912,2.9181,-.9903;3.3837,.2719,.368;2.8822,-.5431,.1802;3.5719,.2398,1.3112;.3683,-1.4852,.0222;.3527,-.3364,.8663;-.3786,-2.5063,.5863;1.7177,-1.8781,-.1696; 0.7412140 0.5982269 0.4591023 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= 5.34D-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 -860.034000161273 -860.072451359266 -0.038451197993 -860.072636894213 -0.000185534947 -860.072932817758 -0.000295923545 -860.072950391493 -0.000017573735 -860.072951694679 -0.000001303186 -860.072951789572 -0.000000094893 -860.072951804911 -0.000000015339 -860.072951804990 -0.000000000079 -860.072951805084 -0.000000000094 -860.072951805 10 8.572819125585e+02 -3.673676679698e+03 1.139840244626e+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. PT1451S Tue Apr 25 00:26:09 2023 -24.64739 -24.64512 -24.63043 -19.18396 -19.15214 -19.14548 -19.14360 -19.14309 -19.14209 -19.13804 -6.84939 -1.19685 -1.15685 -1.14877 -1.09010 -1.04456 -1.03840 -1.03078 -1.02798 -1.02510 -1.01646 -0.59766 -0.58677 -0.58179 -0.56494 -0.56080 -0.55601 -0.55417 -0.54170 -0.52576 -0.49807 -0.49637 -0.46306 -0.44260 -0.43689 -0.43213 -0.41812 -0.41162 -0.40709 -0.40049 -0.39695 -0.38758 -0.38603 -0.36841 -0.36771 -0.35472 -0.34454 -0.34093 -0.33887 -0.33663 -0.33081 -0.01949 0.00309 0.00758 0.02585 0.03961 0.05443 0.07350 0.08344 0.09021 0.10409 0.10963 0.11244 0.12042 0.13317 0.13694 0.14065 0.14293 0.15036 0.15510 0.16190 0.16855 0.17310 0.18575 0.18991 0.19612 0.20017 0.20579 0.21330 0.21725 0.21884 0.23190 0.23470 0.23885 0.24418 0.24782 0.25248 0.25792 0.26104 0.27312 0.28452 0.29039 0.29433 0.29525 0.30114 0.30541 0.31013 0.31743 0.32684 0.33549 0.33891 0.35536 0.36458 0.37201 0.38453 0.38973 0.40355 0.41413 0.43198 0.43752 0.43943 0.44747 0.45256 0.46769 0.47407 0.48188 0.48961 0.49154 0.49939 0.50754 0.50925 0.53495 0.54074 0.54555 0.55186 0.56055 0.56602 0.57381 0.59014 0.60403 0.60619 0.62028 0.62380 0.64188 0.65287 0.66731 0.67706 0.68683 0.69810 0.70587 0.72438 0.74593 0.75010 0.76675 0.77929 0.78795 0.79986 0.80726 0.81836 0.82812 0.83537 0.84885 0.85922 0.86534 0.88014 0.88399 0.88735 0.90112 0.91488 0.93384 0.93935 0.94357 0.95329 0.96379 0.97083 0.97902 0.98225 0.98317 0.99770 1.00448 1.00851 1.02133 1.02599 1.03285 1.04357 1.05612 1.06823 1.07366 1.07795 1.09764 1.10181 1.11622 1.12225 1.13095 1.13256 1.14280 1.15280 1.15829 1.16697 1.17104 1.18672 1.19316 1.19628 1.20037 1.21391 1.22160 1.23211 1.24016 1.25164 1.26230 1.27186 1.28905 1.29181 1.30012 1.30572 1.33092 1.34046 1.35125 1.35813 1.36752 1.37261 1.37320 1.39523 1.40332 1.41202 1.42435 1.42616 1.43716 1.44942 1.45578 1.46632 1.46825 1.48609 1.49235 1.51268 1.51999 1.53381 1.53943 1.55490 1.56639 1.57543 1.58489 1.60069 1.61724 1.62772 1.63701 1.64738 1.66258 1.67813 1.68195 1.69941 1.70768 1.71845 1.73347 1.74744 1.76205 1.78008 1.81289 1.81783 1.84248 1.85313 1.87002 1.87647 1.90620 1.93136 1.95223 1.98662 1.99917 2.04297 2.07573 2.09869 2.14051 2.15112 2.19076 2.20591 2.22220 2.25683 2.27279 2.28620 2.32010 2.36554 2.41355 2.44950 2.52959 2.58078 2.63214 2.66160 2.69666 2.71526 2.72509 2.73647 2.74301 2.76379 2.77907 2.78685 2.81278 2.83017 2.84422 2.84806 2.87553 2.92415 2.94275 2.97725 3.02006 3.05470 3.14092 3.15206 3.18197 3.18286 3.19152 3.20576 3.21099 3.25298 3.25874 3.26911 3.29570 3.32346 3.34512 3.35533 3.36349 3.37643 3.38122 3.40203 3.40852 3.41954 3.42477 3.44274 3.45138 3.46573 3.48106 3.48588 3.50390 3.50860 3.52289 3.53618 3.54259 3.55211 3.56608 3.59672 3.62868 3.71968 3.74736 3.77888 3.79199 3.80537 3.87437 3.89292 3.96109 3.98391 3.98810 4.01348 4.03693 4.06623 4.08109 4.10023 4.10267 4.15898 4.17722 4.19663 4.19897 4.22031 4.25766 4.26579 4.27195 4.29800 4.30838 4.31954 4.36027 4.37449 4.41061 4.58006 4.62325 4.62410 4.62841 4.63350 4.65328 4.67984 4.68734 4.69020 4.70248 4.72419 4.72778 4.73561 4.75563 4.77155 4.78129 4.80011 4.81611 4.85049 4.86768 4.87852 4.88691 4.91444 4.93703 4.95960 4.97658 4.99199 5.00300 5.02858 5.04983 5.06746 5.09124 5.09460 5.09896 5.10208 5.11942 5.12917 5.13561 5.15385 5.16796 5.17984 5.19290 5.19535 5.21030 5.21855 5.24119 5.26092 5.27281 5.28610 5.30123 5.31409 5.32882 5.34408 5.35735 5.37166 5.39169 5.40324 5.40861 5.43688 5.44981 5.45185 5.46322 5.47404 5.49284 5.50032 5.51451 5.53292 5.54162 5.56057 5.56357 5.57930 5.58992 5.59980 5.60756 5.63184 5.66107 5.69515 5.70638 5.74269 5.75285 5.75706 5.76150 5.77627 5.80641 5.80814 5.84181 5.89491 5.91681 5.93690 6.08462 6.41630 6.48972 6.50825 6.54429 6.58261 6.60757 6.64805 6.65659 6.65800 6.66415 6.67153 6.70880 6.72134 6.74885 6.79199 6.79756 6.82953 6.86882 6.89192 6.92902 6.94280 6.94896 6.95523 6.98505 6.99444 7.00476 7.02091 7.02175 7.03513 7.04623 7.07238 7.09683 7.11058 7.15249 7.18328 7.25935 7.35031 7.37746 7.41395 7.45918 7.46561 7.66992 8.03422 8.08168 14.34138 14.35304 14.36595 14.37301 14.38561 14.38962 14.39235 14.39812 14.41113 14.41726 14.42062 14.42674 14.43038 14.43793 14.44872 14.45285 14.46196 14.47861 14.51301 14.52395 14.57123 14.63885 14.64906 14.65830 14.66177 14.66754 14.67645 14.78435 14.90621 14.97044 15.03581 15.03794 15.06575 15.06741 15.07634 16.00649 19.34989 19.36462 19.37084 19.37744 19.38847 19.40245 19.42322 19.44086 19.45077 19.47971 19.52487 19.55706 19.59308 19.62613 19.69393 49.98640 49.99057 50.00576 50.01076 50.02194 50.07118 50.14988 66.99425 67.07188 67.09199 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 -0.845725 0.637224 0.573684 0.395120 -0.620475 0.351550 -0.948635 0.498837 0.241237 0.267183 -0.748212 0.386524 -0.620983 0.374266 0.233745 -0.734717 0.495858 0.244573 -0.606655 0.334743 0.228027 1.134807 -0.390935 -0.470001 -0.411038 -0.00000 0.7791 1.3255 0.3070 1.5678 -63.9492 -73.0344 -57.0536 10.4680 -5.3114 0.6308 0.7299 -8.3553 7.6255 10.4680 -5.3114 0.6308 9.0342 15.6260 26.9189 16.9097 -0.0115 37.0231 5.3353 -7.9573 -23.0899 -8.3241 -1450.5089 -1034.1365 -409.2056 105.4590 -16.9363 92.5715 -20.5448 -57.2670 20.6251 -369.2456 -269.9671 -250.6603 -28.4391 -32.6307 -0.3972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729518 RMSD=1.889e-09 Dipole=0.3338299,0.3913579,-0.3404194 Quadrupole=-6.9668829,7.1948837,-0.2280008,-5.1466345,-5.6878808,-1.6967198 PG=C01 [X(B1F3H14O7)] 0 0.7626351788 1.7103120601 1.138254312 0 1.5319014273 0.9867534835 1.3438454403 0 0.8558281188 2.1275145061 0.2155841406 0 2.5972283096 -0.5783949796 0.8657452852 0 2.4501797052 -1.3856980171 -0.6988324763 0 1.5077238291 -1.2503707333 -0.8973774206 0 -1.287127431 0.1204319837 1.1068657524 0 -0.0999054113 1.1874800232 1.1397063063 0 2.6590530979 -2.2939105945 -0.9336096541 0 -2.1585021034 0.383622439 1.4200108167 0 2.3741186238 -0.0797169347 1.6833811828 0 1.7986340757 -0.6898594582 2.1975248582 0 0.304057652 -1.514682357 2.768026836 0 -0.4030719495 -1.0678838654 2.265168259 0 0.1479740395 -2.4563903783 2.6474830704 0 0.8493007775 2.7314531497 -1.2104864835 0 0.1414509555 2.3700961535 -1.8030895978 0 0.8456717755 3.6868316922 -1.3203880731 0 -1.1547258262 1.7677889538 -2.7202254389 0 -1.6661918726 1.1437891819 -2.1725599134 0 -0.8945863871 1.2647985173 -3.4983486067 0 -1.3830274283 -0.6297051159 -0.1708216267 0 -0.117498445 -0.4875897624 -0.8115952823 0 -1.6590301855 -1.9679035394 0.0566482635 0 -2.3695520719 -0.0324526115 -0.9967508594