Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF79 gas EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2521,.6052,.4087;1.0134,1.7484,.201;.6311,-.069,1.5463;-1.1084,.9431,.4659;.4802,-.309,-.7775;.0488,-1.2511,-.7266;.335,.1193,-1.6888;2.9781,2.3549,-2.419;-2.4066,-.2072,3.2133;-.042,-2.3934,2.3337;.2127,.8841,-3.0143;.9136,1.5734,-2.9305;-.5663,-2.5711,-.5814;-1.4335,-2.6585,-.9824;-.6177,1.3613,-3.0849;-.6888,-2.7404,.3976;-2.5551,-.6377,2.3694;-2.1936,-.0268,1.7129;2.0792,2.6784,-2.3282;1.8743,2.6064,-1.3869;-.8687,-2.7563,2.0039;-1.5346,-2.0622,2.2015; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237514/Gau-7902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237514/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF79/ #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 6Agua-BF3 CONF79 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.389 1.3757 1.403 1.5149 1.9167 1.0374 1.0173 1.4635 1.5352 0.9596 0.9589 0.9612 0.9866 0.9603 1.7154 0.9594 1.001 1.6164 0.9669 1.7604 0.9659 0.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 112.0877 109.8407 107.2805 110.5763 108.0754 108.8589 116.9834 116.5523 115.2058 111.528 102.5999 112.3309 105.867 164.2835 114.8752 107.5125 106.4222 104.8305 110.9477 103.2836 112.7124 105.4129 98.6257 103.9783 104.318 105.5748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 4 17 5 5 13 4 17 6 7 16 18 22 6 7 16 18 22 13 11 21 17 21 13 11 21 17 21 9 20 1 10 1 9 20 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.996 170.9735 166.7917 169.8863 181.3031 179.7352 178.2115 178.4109 180.9723 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 16 -143.0712 -18.8458 99.7378 174.2103 -52.2698 53.1609 -173.3192 -66.9817 66.5382 83.2145 -30.1088 60.2156 -51.9639 -162.5848 85.2356 94.6007 -23.0794 -40.484 -158.1641 -21.2845 96.6385 101.598 -9.1896 110.7876 -41.6987 66.4271 -163.0388 -54.913 -42.1539 -148.9903 68.1873 -38.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 669.6682108906 22 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= 292 RedAO= T EigKep= 2.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00094 0.00256 0.00305 0.00437 0.00532 0.00692 0.00819 0.01171 0.01399 0.02050 0.02196 0.02309 0.02569 0.02752 0.03740 0.04043 0.04651 0.04827 0.05075 0.05612 0.06061 0.06525 0.06865 0.07036 0.07660 0.08126 0.09320 0.09629 0.10106 0.10449 0.10833 0.11467 0.12027 0.12836 0.13469 0.14419 0.15130 0.16882 0.17346 0.20316 0.20913 0.23203 0.29096 0.40170 0.42542 0.43911 0.44910 0.47032 0.49257 0.50116 0.50331 0.53512 0.54354 0.55308 0.55413 0.55655 0.55710 0.56158 1.10396 -3.48105770e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64147 2.61341 2.67120 2.87303 3.44978 1.93187 1.90996 2.88374 2.98528 1.81722 1.81683 1.82588 1.86423 1.81905 3.27408 1.81639 1.88691 3.13549 1.83700 3.42159 1.83793 1.85096 1.96849 1.91406 1.87114 1.94135 1.87677 1.88866 2.18914 2.01619 1.98522 1.95133 1.81603 2.03337 1.85350 2.83091 2.14913 1.89543 1.88087 1.85715 2.17810 1.80508 2.18287 1.86104 1.77678 1.77355 1.81149 1.87081 3.09488 3.00869 2.92729 2.91099 2.85200 3.21794 3.13154 3.16588 3.27568 3.21668 -2.62183 -0.43220 1.62565 2.87644 -1.11563 0.75525 3.04637 -1.34346 0.94765 2.15898 -0.13954 0.84735 -1.16027 -3.09096 1.18460 2.15381 -0.05921 -0.15727 -2.37029 -0.35631 1.79893 2.20027 0.10136 2.09891 -0.68379 1.18019 -3.02025 -1.15627 -1.30408 -3.10677 0.76246 -1.04023 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 -0.00001 0.00005 0.00006 -0.00011 0.00001 0.00003 -0.00003 -0.00007 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00006 -0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00010 -0.00004 -0.00016 -0.00006 0.00008 0.00002 0.00001 0.00009 0.00026 -0.00009 -0.00000 -0.00006 -0.00033 -0.00013 -0.00009 -0.00001 -0.00001 -0.00002 -0.00001 0.00026 0.00004 0.00005 0.00008 0.00006 -0.00013 -0.00001 0.00006 -0.00002 -0.00034 0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00023 0.00003 -0.00026 0.00004 -0.00025 -0.00079 -0.00019 -0.00058 -0.00067 -0.00091 -0.00101 0.00027 0.00012 0.00059 0.00045 0.00106 0.00114 -0.00070 -0.00063 -0.00007 -0.00009 -0.00003 -0.00038 -0.00032 0.00085 0.00084 0.00038 0.00037 0.00002 -0.00000 0.00000 -0.00004 0.00030 -0.00002 -0.00002 0.00008 0.00013 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00012 -0.00000 -0.00001 0.00003 -0.00001 -0.00021 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00007 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00013 0.00020 0.00002 0.00003 0.00004 -0.00015 0.00002 0.00000 0.00005 0.00004 0.00003 -0.00006 -0.00012 -0.00002 -0.00012 0.00007 0.00014 0.00003 0.00002 0.00003 0.00010 0.00011 0.00005 0.00004 0.00005 0.00008 -0.00009 0.00009 -0.00008 0.00009 -0.00008 0.00014 0.00013 0.00016 0.00015 -0.00002 -0.00002 0.00002 -0.00008 0.00021 0.00011 0.00009 0.00012 -0.00023 -0.00029 0.00006 0.00005 0.00007 0.00007 0.00008 -0.00010 -0.00016 -0.00012 -0.00018 -0.00004 -0.00002 0.00005 0.00002 0.00019 -0.00001 0.00000 0.00006 0.00006 -0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00019 -0.00000 -0.00002 -0.00001 -0.00000 -0.00023 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00015 -0.00011 -0.00017 -0.00012 0.00008 0.00005 0.00002 0.00008 0.00012 0.00011 0.00002 -0.00003 -0.00029 -0.00028 -0.00006 -0.00001 0.00004 0.00002 0.00002 0.00020 -0.00008 0.00003 -0.00004 0.00013 0.00001 0.00001 0.00008 0.00001 -0.00024 0.00012 0.00002 0.00003 0.00004 0.00015 -0.00032 0.00012 -0.00035 0.00013 -0.00034 -0.00066 -0.00006 -0.00042 -0.00052 -0.00093 -0.00103 0.00029 0.00005 0.00080 0.00056 0.00116 0.00126 -0.00094 -0.00092 -0.00002 -0.00004 0.00004 -0.00031 -0.00023 0.00075 0.00069 0.00025 0.00018 2.64143 2.61340 2.67125 2.87305 3.44997 1.93185 1.90996 2.88380 2.98534 1.81721 1.81684 1.82588 1.86420 1.81905 3.27427 1.81638 1.88690 3.13548 1.83699 3.42136 1.83792 1.85098 1.96850 1.91405 1.87113 1.94133 1.87679 1.88865 2.18929 2.01609 1.98504 1.95120 1.81610 2.03342 1.85352 2.83099 2.14926 1.89554 1.88089 1.85712 2.17781 1.80480 2.18281 1.86104 1.77682 1.77357 1.81151 1.87100 3.09480 3.00871 2.92725 2.91112 2.85200 3.21795 3.13162 3.16589 3.27545 3.21680 -2.62181 -0.43217 1.62569 2.87659 -1.11594 0.75537 3.04602 -1.34333 0.94732 2.15832 -0.13959 0.84694 -1.16079 -3.09189 1.18357 2.15410 -0.05916 -0.15647 -2.36973 -0.35515 1.80019 2.19933 0.10043 2.09889 -0.68382 1.18023 -3.02056 -1.15651 -1.30333 -3.10608 0.76271 -1.04005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001521 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.740330e-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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.3978 1.383 1.4135 1.5203 1.8255 1.0223 1.0107 1.526 1.5797 0.9616 0.9614 0.9662 0.9865 0.9626 1.7326 0.9612 0.9985 1.6592 0.9721 1.8106 0.9726 0.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 112.7859 109.6675 107.2084 111.2312 107.5309 108.2124 125.4285 115.5194 113.7445 111.8027 104.0506 116.5036 106.1978 162.1993 123.1364 108.6002 107.7661 106.4069 124.7961 103.4237 125.0693 106.6298 101.8022 101.6171 103.7907 107.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 5 13 4 17 5 5 13 4 6 7 16 18 22 6 7 16 18 13 11 21 17 21 13 11 21 17 9 20 1 10 1 9 20 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.3235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.385 167.7212 166.7874 163.4074 184.3745 179.4242 181.3917 187.6828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 -150.2199 -24.7633 93.1427 164.8078 -63.9208 43.2726 174.544 -76.9748 54.2966 123.7004 -7.9949 48.5498 -66.4785 -177.0989 67.8728 123.4042 -3.3925 -9.0112 -135.8079 -20.415 103.0709 126.0659 5.8073 120.2586 -39.1781 67.6199 -173.0476 -66.2495 -74.7183 -178.0047 43.6855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210185782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2521,.6052,.4087;1.0134,1.7484,.201;.6311,-.069,1.5463;-1.1084,.9431,.4659;.4802,-.309,-.7775;.0488,-1.2511,-.7266;.335,.1193,-1.6888;2.9781,2.3549,-2.419;-2.4066,-.2072,3.2133;-.042,-2.3934,2.3337;.2127,.8841,-3.0143;.9136,1.5734,-2.9305;-.5663,-2.5711,-.5814;-1.4335,-2.6585,-.9824;-.6177,1.3613,-3.0849;-.6888,-2.7404,.3976;-2.5551,-.6377,2.3694;-2.1936,-.0268,1.7129;2.0792,2.6784,-2.3282;1.8743,2.6064,-1.3869;-.8687,-2.7563,2.0039;-1.5345,-2.0622,2.2015; 0.000000 1.389028 0.000000 1.375670 2.293233 0.000000 1.403009 2.284889 2.284201 0.000000 1.514895 2.339750 2.341062 2.374315 0.000000 2.185442 3.284427 2.627243 2.752396 1.037412 0.000000 2.154662 2.585621 3.254119 2.721189 1.017342 1.698758 0.000000 4.299773 3.330480 5.206490 5.197615 4.003808 4.944519 3.537961 0.000000 3.949004 4.959308 3.467798 3.249088 4.926484 4.758283 5.626141 8.202555 0.000000 3.575481 4.776673 2.544779 3.969629 3.781144 3.267760 4.757765 7.365863 3.338309 0.000000 3.434512 3.424283 4.677868 3.722930 2.549148 3.133632 1.535170 3.188249 6.843519 6.277555 0.000000 3.539031 3.137903 4.776909 4.002613 2.892477 3.685477 1.997718 2.265950 7.206911 6.660330 0.986584 0.000000 3.426289 4.665348 3.495958 3.706815 2.500155 1.463521 3.045796 6.340758 4.834732 2.967222 4.297001 4.988480 0.000000 3.927945 5.177682 4.166876 3.895516 3.037179 2.060008 3.367899 6.830844 4.955792 3.605987 4.403255 5.216579 0.959412 0.000000 3.678742 3.688773 5.005320 3.608844 3.052712 3.581966 2.097406 3.789458 6.732546 6.617396 0.960272 1.553548 4.661938 4.609202 0.000000 3.475429 4.804668 3.193438 3.707901 2.942607 2.006416 3.684937 6.880500 4.158826 2.070584 5.058678 5.679079 1.001048 1.570227 5.381075 0.000000 3.642787 4.809339 3.339580 2.866237 4.384533 4.091680 5.039347 7.905753 0.958873 3.065783 6.241849 6.708911 4.049804 4.071443 6.123658 3.433981 0.000000 2.842939 3.965154 2.829963 1.916664 3.664863 3.532522 4.241143 7.035075 1.526056 3.258105 5.382065 5.811768 3.792860 3.843009 5.237338 3.370142 0.966857 0.000000 3.889291 2.897832 4.965575 4.580271 3.726394 4.704107 3.162307 0.959624 7.691342 7.208046 2.678438 1.715373 6.132482 6.529392 3.095234 6.667439 7.385169 6.473479 0.000000 3.140134 1.999722 4.160221 3.885389 3.288550 4.318429 2.940480 1.531875 6.885111 6.520247 2.894023 2.091069 5.780326 6.230950 3.262402 6.192099 6.652394 5.752516 0.965945 0.000000 3.885969 5.204283 3.111311 4.013496 3.942698 3.250046 4.832578 7.777160 3.213327 0.961164 6.293152 6.802233 2.609529 3.040832 6.550791 1.616444 2.732340 3.047925 7.549353 6.912328 0.000000 3.677180 5.001455 3.015324 3.496531 4.000917 3.426151 4.836177 7.824568 2.285879 1.534508 6.240015 6.748915 2.990182 3.240868 6.364491 2.104584 1.760358 2.194498 7.486685 6.803909 0.981881 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2376,-.7099,-.2366;1.4138,-1.4035,-.4911;-.7438,-1.001,-1.1556;-.2073,-.988,1.0646;.5551,.7678,-.3401;-.2476,1.4209,-.2663;1.3444,1.0816,.2197;4.3765,-.0588,-1.2028;-3.2841,-2.0277,.9701;-2.9787,.1547,-1.5376;2.6192,1.4342,.9991;3.3014,.8714,.5618;-1.4251,2.2854,-.1771;-1.6084,2.6284,.6999;2.5818,1.1395,1.9122;-2.2212,1.738,-.4391;-3.0642,-1.135,1.2424;-2.1008,-1.1314,1.3243;4.1092,-.3519,-.329;3.3599,-.9438,-.4748;-3.3582,.6492,-.806;-3.3637,.0119,-.0591; 1.3451765 0.5003524 0.4401653 -24.65155 -24.65083 -24.64556 -19.17044 -19.16153 -19.15998 -19.15226 -19.14646 -19.13646 -6.86847 -1.21157 -1.16698 -1.16442 -1.07617 -1.05909 -1.04812 -1.04228 -1.03704 -1.02107 -0.60306 -0.59899 -0.57674 -0.56938 -0.56529 -0.55988 -0.54716 -0.53632 -0.51450 -0.50597 -0.45902 -0.44255 -0.43317 -0.43084 -0.42148 -0.41907 -0.41053 -0.40410 -0.39483 -0.38780 -0.37545 -0.37415 -0.35891 -0.35105 -0.34940 -0.33962 -0.33061 -0.02136 -0.00624 0.01510 0.02317 0.04774 0.05757 0.07396 0.09182 0.10164 0.10949 0.11565 0.12201 0.12612 0.13687 0.14346 0.14886 0.15639 0.16381 0.16657 0.16901 0.17266 0.18155 0.18619 0.19328 0.20377 0.20885 0.21605 0.23446 0.23808 0.24481 0.25082 0.25242 0.25528 0.25804 0.27545 0.28405 0.29081 0.29481 0.30081 0.30810 0.31136 0.31580 0.33408 0.34498 0.35265 0.37398 0.37861 0.38821 0.39580 0.41392 0.42584 0.44030 0.46377 0.47019 0.48258 0.48640 0.51189 0.51633 0.51877 0.53164 0.54622 0.55362 0.55913 0.57193 0.57404 0.59098 0.61115 0.62088 0.63871 0.66441 0.67344 0.76321 0.90642 0.91521 0.92869 0.94909 0.95294 0.96566 0.96739 0.97712 0.98490 1.00217 1.00846 1.02202 1.03741 1.04537 1.05513 1.06478 1.07793 1.09543 1.10640 1.16989 1.20779 1.21665 1.23040 1.24605 1.26090 1.27169 1.28572 1.29998 1.32190 1.33076 1.34292 1.35688 1.36201 1.37279 1.39041 1.40046 1.40819 1.41474 1.42013 1.42805 1.44252 1.45173 1.46870 1.48999 1.50431 1.51493 1.52890 1.55524 1.57547 1.58879 1.60917 1.63401 1.65135 1.66098 1.68595 1.70764 1.72187 1.75274 1.77091 1.81547 1.89140 1.94999 1.97608 1.98479 1.99184 2.00901 2.01536 2.02357 2.04684 2.10747 2.15682 2.19922 2.26455 2.27343 2.28537 2.31919 2.33240 2.36847 2.37919 2.42999 2.54170 2.55892 2.56966 2.61598 2.63124 2.64489 2.67975 2.70927 2.72383 2.79080 2.81292 2.86257 3.06832 3.07540 3.08690 3.10428 3.11532 3.12627 3.15638 3.16038 3.18046 3.19066 3.23380 3.25885 3.27496 3.28864 3.30304 3.30836 3.32979 3.44957 3.60149 3.63958 3.67329 3.68680 3.71805 3.77326 3.77575 3.79998 3.80752 3.81433 3.83069 3.84156 3.85087 3.87620 3.88297 3.89009 3.89566 3.91640 3.92818 3.96294 3.98006 4.09619 4.26201 4.28122 4.39698 4.64548 4.66981 4.94677 4.96799 4.98060 4.98611 5.00210 5.05980 5.31972 5.34896 5.35558 5.37733 5.39632 5.55146 5.59873 5.62120 5.63265 5.65361 5.65855 5.82314 6.29293 6.32604 6.36890 6.39808 6.43162 6.45389 6.50764 6.60341 6.67545 14.56744 49.84372 49.86765 49.88113 49.89080 49.92912 49.94379 66.82767 66.83350 66.84927 1-A. 1.3987 0.6199 0.8622 1.7561 -59.5241 -61.6095 -57.1995 6.4425 -3.2805 4.0877 -0.0797 -2.1652 2.2449 6.4425 -3.2805 4.0877 41.6438 -21.0730 -1.0704 -25.8710 -20.7107 -25.7134 23.6492 7.2882 15.6552 -6.4612 -2179.3329 -584.5855 -265.4749 135.0018 -117.8348 15.9178 18.3360 38.7045 19.6151 -412.5269 -328.2170 -143.2642 21.9067 -40.3907 0.1814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5266,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; 0.000000 1.397806 0.000000 1.382958 2.315983 0.000000 1.413539 2.298248 2.307922 0.000000 1.520342 2.350051 2.343222 2.377577 0.000000 2.166964 3.263261 2.543677 2.804984 1.022301 0.000000 2.137858 2.651835 3.243107 2.611812 1.010708 1.683493 0.000000 4.366440 3.289714 5.512753 4.855392 4.360293 5.349809 3.872558 0.000000 4.321003 5.372700 4.182753 3.301054 5.136377 4.958768 5.524996 8.108840 0.000000 3.259346 4.456876 2.181844 3.586720 3.679182 3.212162 4.583353 7.573581 3.657475 0.000000 3.426171 3.535428 4.696270 3.523566 2.584977 3.175230 1.579740 3.374380 6.429645 6.086814 0.000000 3.473832 3.189320 4.802168 3.653505 2.938634 3.738727 2.055598 2.416834 6.769865 6.462296 0.986508 0.000000 3.434668 4.671595 3.343080 3.842402 2.545878 1.526012 3.106951 6.863463 5.009803 2.934195 4.428847 5.131864 0.000000 4.170076 5.412798 4.214834 4.357414 3.195130 2.203676 3.523693 7.377544 5.245444 3.654051 4.607422 5.428552 0.961191 0.000000 3.804384 4.025717 5.098954 3.529929 3.148570 3.623725 2.186179 3.916721 6.155709 6.345156 0.962599 1.558715 4.739503 4.789867 0.000000 3.452996 4.784954 3.051412 3.744698 2.990520 2.073106 3.690109 7.341971 4.348805 2.081411 5.087494 5.723676 0.998511 1.583231 5.328663 0.000000 3.702917 4.892156 3.608024 2.775202 4.328760 4.062486 4.733360 7.619337 0.961426 3.052541 5.712023 6.133450 4.064537 4.291491 5.491360 3.445589 0.000000 2.884866 4.000100 3.037824 1.825546 3.635722 3.565900 3.986625 6.668423 1.548316 3.111129 4.927809 5.265136 3.923516 4.257023 4.738161 3.464683 0.972097 0.000000 3.692665 2.761832 4.943463 4.006358 3.742862 4.727257 3.197803 0.961630 7.233938 6.940088 2.688815 1.732569 6.238070 6.716955 3.129457 6.680104 6.748361 5.795903 0.000000 2.924768 1.836926 4.097474 3.376419 3.254922 4.271925 2.952752 1.551125 6.615463 6.167030 2.944042 2.153379 5.792452 6.373386 3.428314 6.127471 6.151592 5.196246 0.972591 0.000000 3.754424 5.068600 2.921966 3.851499 3.947921 3.293016 4.752532 8.057238 3.449186 0.966216 6.186539 6.686943 2.643258 3.155339 6.349759 1.659228 2.761763 3.047262 7.366147 6.668390 0.000000 3.678511 5.007063 3.054182 3.418167 4.055023 3.507720 4.744403 7.980601 2.487871 1.531065 6.056740 6.545875 3.060452 3.446159 6.084518 2.161716 1.810629 2.245121 7.215844 6.537721 0.979486 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.283,-.5801,-.5366;1.4758,-1.1442,-.998;-.7865,-.826,-1.3782;.0175,-1.0354,.775;.488,.9255,-.4846;-.3644,1.4833,-.399;1.1955,1.2173,.1756;4.6452,-.3884,-.5442;-2.8599,-2.0347,2.0475;-2.901,-.3239,-1.1849;2.4193,1.5184,1.128;3.1195,.8941,.8228;-1.7015,2.2162,-.3371;-1.9259,2.8422,.3569;2.2891,1.3389,2.0647;-2.4367,1.5424,-.3891;-2.5844,-1.1697,1.731;-1.6418,-1.2469,1.5061;3.9208,-.4532,.0849;3.187,-.8909,-.3798;-3.3911,.1927,-.5319;-3.2908,-.3216,.2957; 1.2573073 0.5132079 0.4752214 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 5.50285988e-01 2.43884132e-01 3.39231378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001537192 -0.000527375 -0.002181305 0.005268405 0.006966579 -0.004730738 0.001354965 -0.006529506 0.005861672 -0.008561141 -0.000414595 0.000322626 0.000733911 -0.002061034 -0.002123988 0.001332412 0.004011816 0.000233239 0.000131645 -0.001084364 0.003396332 0.003863346 0.000323550 -0.000468653 -0.000605156 0.002041634 0.003603001 0.002909266 0.001596801 0.001904068 0.000455807 -0.001143666 -0.000779663 0.000223475 0.001396903 -0.000980023 0.001183171 -0.001335531 -0.000429336 -0.002613806 -0.001512316 -0.001797080 -0.002733044 0.001360201 -0.001495172 -0.000795023 -0.000957082 0.000368600 -0.001079441 -0.003826343 -0.000781168 0.002289619 0.004055731 -0.003630837 -0.001791624 -0.000492462 -0.002702858 -0.001332079 -0.000328043 0.006096039 -0.000515788 -0.002450992 -0.000923893 -0.001256111 0.000910095 0.001239134 0.008561141 0.002730368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548466339856 -783.548467374307 -0.000001034451 -783.548467374521 -0.000000000215 -783.548467388065 -0.000000013543 -783.548467388509 -0.000000000444 -783.548467388528 -0.000000000019 -783.548467388549 -0.000000000021 -783.548467389 7 7.811792126140e+02 -3.203480523276e+03 9.667375612511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT20976.700S Wed Oct 12 21:46:17 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.917143 -0.411082 -0.350517 -0.382668 -0.927101 0.581690 0.548197 0.267654 0.268147 0.261301 -0.673679 0.404408 -0.708034 0.273132 0.274286 0.434559 -0.599451 0.305232 -0.562125 0.306060 -0.636864 0.409711 -0.00000 -24.65758 -24.65746 -24.65290 -19.18060 -19.15696 -19.15317 -19.14722 -19.14217 -19.12797 -6.87896 -1.21507 -1.17253 -1.17001 -1.08110 -1.05076 -1.03931 -1.03562 -1.03156 -1.01299 -0.60998 -0.60450 -0.57519 -0.56368 -0.56195 -0.56006 -0.54221 -0.53070 -0.51801 -0.50948 -0.45548 -0.44114 -0.43487 -0.42846 -0.42192 -0.41668 -0.40930 -0.40650 -0.39508 -0.38490 -0.38143 -0.37734 -0.35463 -0.34700 -0.34631 -0.33512 -0.32368 -0.01796 0.00106 0.01881 0.02543 0.04845 0.06175 0.07112 0.09641 0.10048 0.11004 0.11664 0.12631 0.13189 0.14155 0.14338 0.14488 0.16216 0.16562 0.17271 0.17405 0.18225 0.18451 0.18876 0.19744 0.19876 0.20894 0.22558 0.22966 0.23819 0.24154 0.24501 0.25414 0.25825 0.27069 0.27692 0.27966 0.28781 0.29112 0.29473 0.31365 0.31622 0.32062 0.33870 0.34279 0.35158 0.35395 0.36497 0.38297 0.39212 0.39802 0.41768 0.43723 0.46193 0.47425 0.48445 0.48757 0.49585 0.51187 0.51906 0.54115 0.54600 0.54703 0.56553 0.56790 0.57740 0.58386 0.60800 0.62056 0.65570 0.66017 0.67119 0.75895 0.91061 0.92512 0.93651 0.94797 0.96795 0.97558 0.98024 0.98632 0.99179 0.99860 1.01191 1.01701 1.02718 1.03824 1.06435 1.06986 1.08416 1.09867 1.10091 1.15122 1.21253 1.22861 1.24655 1.24776 1.27516 1.28422 1.30482 1.31776 1.32623 1.33406 1.35287 1.35353 1.36246 1.36933 1.38663 1.39574 1.39980 1.40482 1.40881 1.43043 1.43770 1.45008 1.46084 1.46458 1.49744 1.51125 1.53326 1.55771 1.56751 1.57030 1.59417 1.61584 1.64704 1.67313 1.69240 1.71550 1.72632 1.74107 1.77317 1.81637 1.88119 1.95566 1.96216 1.99386 2.00682 2.01308 2.02312 2.04502 2.06078 2.10926 2.21191 2.24068 2.24603 2.26933 2.27159 2.29790 2.32487 2.37146 2.38387 2.41602 2.46990 2.47428 2.49964 2.56765 2.64371 2.66282 2.66853 2.67922 2.69885 2.76979 2.79160 2.83994 3.06963 3.08011 3.09412 3.10736 3.12704 3.13298 3.15434 3.16529 3.17846 3.19706 3.21678 3.26875 3.27682 3.28608 3.29446 3.30392 3.33320 3.43549 3.63629 3.65779 3.68790 3.70071 3.72761 3.74073 3.77681 3.78927 3.79684 3.81152 3.83027 3.83292 3.86272 3.87336 3.87857 3.88794 3.89810 3.90793 3.91751 3.95507 3.97255 4.07635 4.24269 4.25556 4.37888 4.64299 4.66159 4.93717 4.95693 4.97232 4.97625 5.00887 5.05660 5.32274 5.35078 5.35421 5.36931 5.40716 5.50303 5.60802 5.62391 5.63691 5.64752 5.65560 5.76960 6.29032 6.32345 6.36052 6.38726 6.42615 6.44655 6.51666 6.62950 6.68856 14.53446 49.84588 49.86284 49.87288 49.88847 49.92604 49.93928 66.82178 66.83290 66.84455 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 B F F F O H H H H H O H O H H H O H O H O H 0.891567 -0.377841 -0.351356 -0.375738 -0.875869 0.565860 0.539328 0.282790 0.282166 0.267144 -0.654397 0.395353 -0.695543 0.275683 0.269864 0.404081 -0.618968 0.299373 -0.605455 0.306949 -0.598915 0.373923 -0.00000 7.17347392e-01 2.19107822e-01 1.03133301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8233 0.5569 2.6214 3.2413 -55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320 1.8911 0.2731 -2.1642 3.3513 -6.1844 1.6320 86.7730 -8.5798 12.3391 -32.5531 -18.8086 -9.2714 9.2029 -3.0789 21.6685 7.5951 -1725.4835 -507.0641 -357.0802 39.5348 -172.4286 -15.8939 2.0687 30.2645 2.7472 -370.8979 -338.6165 -135.9171 9.8336 -59.4077 36.4221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5484674 1.409E-9 8.896E-6 2.6193065,-4.4930201,1.8737135,2.7387664,-2.651119,1.147198 C01 [X(B1F3H12O6)] -0.6201159 0.7041678 -0.8636245 -0.000002102 -0.000021278 -0.000011387 0.000007235 0.000003153 -0.000002039 -0.000003314 0.000005732 -0.000003440 0.000003562 0.000000679 0.000000583 0.000004467 0.000012315 0.000010420 0.000002191 0.000010368 -0.000016480 -0.000003972 -0.000015339 0.000017926 -0.000000169 -0.000002685 -0.000000930 0.000000011 -0.000005087 0.000000221 -0.000002736 -0.000003691 0.000003690 0.000017749 0.000002747 -0.000014103 -0.000028651 0.000005330 0.000000989 -0.000002521 0.000002195 0.000021228 0.000003026 0.000004922 -0.000003802 0.000000766 -0.000001424 0.000000049 -0.000006339 -0.000011293 -0.000003318 -0.000010234 0.000010205 0.000001854 0.000001572 -0.000016837 0.000004366 0.000013518 -0.000004017 0.000005359 -0.000000352 0.000004536 -0.000002134 0.000008825 0.000005170 -0.000006271 -0.000002532 0.000014299 -0.000002782 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5267,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF79 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5266,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; Optimization 6Agua-BF3 CONF79 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF79/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 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 19 21 2 3 4 5 18 6 7 13 11 19 17 21 12 15 19 14 16 21 18 22 20 22 1.3978 1.383 1.4135 1.5203 1.8255 1.0223 1.0107 1.526 1.5797 0.9616 0.9614 0.9662 0.9865 0.9626 1.7326 0.9612 0.9985 1.6592 0.9721 1.8106 0.9726 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 18 8 8 12 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 6 7 7 12 15 15 19 14 16 16 18 22 22 12 20 20 16 22 22 112.7859 109.6675 107.2084 111.2312 107.5309 108.2124 125.4285 115.5194 113.7445 111.8027 104.0506 116.5036 106.1978 162.1993 123.1364 108.6002 107.7661 106.4069 124.7961 103.4237 125.0693 106.6298 101.8022 101.6171 103.7907 107.1894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 13 4 17 5 5 13 4 17 6 7 16 18 22 6 7 16 18 22 13 11 21 17 21 13 11 21 17 21 9 20 1 10 1 9 20 1 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.385 167.7212 166.7874 163.4074 184.3745 179.4242 181.3917 187.6828 184.3023 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 20 6 6 14 14 9 9 18 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 17 17 17 17 4 4 4 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 12 12 19 19 19 21 21 21 21 21 21 21 21 18 18 18 6 7 6 7 6 7 9 22 12 15 12 15 14 16 14 16 19 19 8 20 8 10 22 10 22 10 16 10 16 -150.2199 -24.7633 93.1427 164.8078 -63.9208 43.2726 174.544 -76.9748 54.2966 123.7004 -7.9949 48.5498 -66.4785 -177.0989 67.8728 123.4042 -3.3925 -9.0112 -135.8079 -20.415 103.0709 126.0659 5.8073 120.2586 -39.1781 67.6199 -173.0476 -66.2495 -74.7183 -178.0047 43.6855 -59.6009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00036 0.00062 0.00117 0.00230 0.00276 0.00369 0.00436 0.00476 0.00576 0.00751 0.00978 0.01029 0.01375 0.01498 0.01550 0.01688 0.01792 0.01991 0.02024 0.02109 0.02371 0.02601 0.02817 0.02851 0.02975 0.03415 0.03549 0.04425 0.04602 0.05613 0.06387 0.06779 0.07224 0.07632 0.08119 0.08577 0.09117 0.09957 0.10887 0.12273 0.16325 0.17804 0.24761 0.27224 0.29352 0.36276 0.37955 0.39934 0.41228 0.45804 0.46808 0.49154 0.49784 0.52463 0.53825 0.54211 0.54246 0.54314 1.02365 Angle between quadratic step and forces= 77.74 degrees. 1 2 3 0.00149761 0.00000371 0.00000000 0.00000121 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64147 2.61341 2.67120 2.87303 3.44978 1.93187 1.90996 2.88374 2.98528 1.81722 1.81683 1.82588 1.86423 1.81905 3.27408 1.81639 1.88691 3.13549 1.83700 3.42159 1.83793 1.85096 1.96849 1.91406 1.87114 1.94135 1.87677 1.88866 2.18914 2.01619 1.98522 1.95133 1.81603 2.03337 1.85350 2.83091 2.14913 1.89543 1.88087 1.85715 2.17810 1.80508 2.18287 1.86104 1.77678 1.77355 1.81149 1.87081 3.09488 3.00869 2.92729 2.91099 2.85200 3.21794 3.13154 3.16588 3.27568 3.21668 -2.62183 -0.43220 1.62565 2.87644 -1.11563 0.75525 3.04637 -1.34346 0.94765 2.15898 -0.13954 0.84735 -1.16027 -3.09096 1.18460 2.15381 -0.05921 -0.15727 -2.37029 -0.35631 1.79893 2.20027 0.10136 2.09891 -0.68379 1.18019 -3.02025 -1.15627 -1.30408 -3.10677 0.76246 -1.04023 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00002 0.00035 -0.00003 -0.00011 0.00004 0.00060 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00036 -0.00001 -0.00001 -0.00022 -0.00002 -0.00056 -0.00001 0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00078 -0.00012 -0.00007 -0.00017 -0.00006 0.00005 0.00010 0.00021 0.00019 0.00048 0.00020 0.00003 -0.00057 -0.00089 -0.00087 -0.00006 0.00026 0.00011 0.00013 0.00036 -0.00030 -0.00005 -0.00038 0.00017 0.00063 0.00004 -0.00003 0.00035 -0.00003 -0.00011 -0.00048 -0.00046 -0.00045 -0.00065 -0.00110 -0.00069 -0.00115 -0.00068 -0.00114 -0.00063 0.00068 -0.00111 -0.00123 -0.00151 -0.00163 0.00286 0.00192 0.00341 0.00246 0.00644 0.00652 -0.00668 -0.00627 -0.00041 -0.00110 -0.00088 -0.00199 -0.00178 0.00116 0.00084 0.00007 -0.00025 0.00001 -0.00005 0.00002 -0.00002 0.00035 -0.00003 -0.00011 0.00004 0.00060 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00036 -0.00001 -0.00001 -0.00022 -0.00002 -0.00056 -0.00001 0.00004 0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00078 -0.00012 -0.00007 -0.00017 -0.00006 0.00005 0.00010 0.00021 0.00019 0.00048 0.00020 0.00003 -0.00057 -0.00089 -0.00087 -0.00006 0.00026 0.00011 0.00013 0.00036 -0.00030 -0.00005 -0.00038 0.00017 0.00063 0.00004 -0.00003 0.00035 -0.00003 -0.00011 -0.00048 -0.00046 -0.00045 -0.00065 -0.00110 -0.00069 -0.00115 -0.00068 -0.00114 -0.00063 0.00068 -0.00111 -0.00123 -0.00151 -0.00163 0.00286 0.00192 0.00341 0.00246 0.00644 0.00652 -0.00668 -0.00627 -0.00041 -0.00110 -0.00088 -0.00199 -0.00178 0.00116 0.00084 0.00007 -0.00025 2.64148 2.61337 2.67122 2.87301 3.45013 1.93184 1.90986 2.88379 2.98587 1.81722 1.81683 1.82587 1.86420 1.81904 3.27444 1.81637 1.88690 3.13527 1.83698 3.42103 1.83792 1.85100 1.96852 1.91404 1.87113 1.94134 1.87679 1.88863 2.18992 2.01607 1.98514 1.95115 1.81597 2.03343 1.85360 2.83112 2.14932 1.89591 1.88107 1.85718 2.17753 1.80419 2.18200 1.86098 1.77704 1.77366 1.81162 1.87117 3.09458 3.00863 2.92691 2.91116 2.85263 3.21798 3.13152 3.16623 3.27565 3.21657 -2.62231 -0.43266 1.62520 2.87579 -1.11673 0.75456 3.04522 -1.34415 0.94652 2.15835 -0.13885 0.84625 -1.16150 -3.09247 1.18297 2.15667 -0.05730 -0.15387 -2.36783 -0.34987 1.80545 2.19358 0.09508 2.09850 -0.68489 1.17931 -3.02224 -1.15805 -1.30292 -3.10592 0.76253 -1.04048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.004241 0.001498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.719650e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0362131870 22 22 22 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) -0.0209311648 0.000000 1.397806 0.000000 1.382958 2.315983 0.000000 1.413539 2.298248 2.307922 0.000000 1.520342 2.350051 2.343222 2.377577 0.000000 2.166964 3.263261 2.543677 2.804984 1.022301 0.000000 2.137858 2.651835 3.243107 2.611812 1.010708 1.683493 0.000000 4.366440 3.289714 5.512753 4.855392 4.360293 5.349809 3.872558 0.000000 4.321003 5.372700 4.182753 3.301054 5.136377 4.958768 5.524996 8.108840 0.000000 3.259346 4.456876 2.181844 3.586720 3.679182 3.212162 4.583353 7.573581 3.657475 0.000000 3.426171 3.535428 4.696270 3.523566 2.584977 3.175230 1.579740 3.374380 6.429645 6.086814 0.000000 3.473832 3.189320 4.802168 3.653505 2.938634 3.738727 2.055598 2.416834 6.769865 6.462296 0.986508 0.000000 3.434668 4.671595 3.343080 3.842402 2.545878 1.526012 3.106951 6.863463 5.009803 2.934195 4.428847 5.131864 0.000000 4.170076 5.412798 4.214834 4.357414 3.195130 2.203676 3.523693 7.377544 5.245444 3.654051 4.607422 5.428552 0.961191 0.000000 3.804384 4.025717 5.098954 3.529929 3.148570 3.623725 2.186179 3.916721 6.155709 6.345156 0.962599 1.558715 4.739503 4.789867 0.000000 3.452996 4.784954 3.051412 3.744698 2.990520 2.073106 3.690109 7.341971 4.348805 2.081411 5.087494 5.723676 0.998511 1.583231 5.328663 0.000000 3.702917 4.892156 3.608024 2.775202 4.328760 4.062486 4.733360 7.619337 0.961426 3.052541 5.712023 6.133450 4.064537 4.291491 5.491360 3.445589 0.000000 2.884866 4.000100 3.037824 1.825546 3.635722 3.565900 3.986625 6.668423 1.548316 3.111129 4.927809 5.265136 3.923516 4.257023 4.738161 3.464683 0.972097 0.000000 3.692665 2.761832 4.943463 4.006358 3.742862 4.727257 3.197803 0.961630 7.233938 6.940088 2.688815 1.732569 6.238070 6.716955 3.129457 6.680104 6.748361 5.795903 0.000000 2.924768 1.836926 4.097474 3.376419 3.254922 4.271925 2.952752 1.551125 6.615463 6.167030 2.944042 2.153379 5.792452 6.373386 3.428314 6.127471 6.151592 5.196246 0.972591 0.000000 3.754424 5.068600 2.921966 3.851499 3.947921 3.293016 4.752532 8.057238 3.449186 0.966216 6.186539 6.686943 2.643258 3.155339 6.349759 1.659228 2.761763 3.047262 7.366147 6.668390 0.000000 3.678511 5.007063 3.054182 3.418167 4.055023 3.507720 4.744403 7.980601 2.487871 1.531065 6.056740 6.545875 3.060452 3.446159 6.084518 2.161716 1.810629 2.245121 7.215844 6.537721 0.979486 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.283,-.5801,-.5366;1.4758,-1.1442,-.998;-.7865,-.826,-1.3782;.0175,-1.0354,.775;.488,.9255,-.4846;-.3644,1.4833,-.399;1.1955,1.2173,.1756;4.6452,-.3884,-.5442;-2.8599,-2.0347,2.0475;-2.901,-.3239,-1.1849;2.4193,1.5184,1.128;3.1195,.8941,.8228;-1.7015,2.2162,-.3371;-1.9259,2.8422,.3569;2.2891,1.3389,2.0647;-2.4367,1.5424,-.3891;-2.5844,-1.1697,1.731;-1.6418,-1.2469,1.5061;3.9208,-.4532,.0849;3.187,-.8909,-.3798;-3.3911,.1927,-.5319;-3.2908,-.3216,.2957; 1.2573073 0.5132079 0.4752214 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= 292 RedAO= T EigKep= 2.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548467388566 -783.548467389 1 7.811792161983e+02 -3.203480524494e+03 9.667375588846e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 9.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.40D+00 1.89D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.55D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.16D-04 1.36D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.03D-07 4.23D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.63D-10 1.49D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-13 3.67D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.89D-17 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.537 -0.668 63.533 0.459 1.042 60.806 81.207 -0.547 74.559 -0.471 1.769 75.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5758.800S Wed Oct 12 21:58:21 2022 -24.65758 -24.65746 -24.65290 -19.18060 -19.15696 -19.15317 -19.14722 -19.14217 -19.12797 -6.87896 -1.21507 -1.17253 -1.17001 -1.08110 -1.05076 -1.03931 -1.03562 -1.03156 -1.01299 -0.60998 -0.60450 -0.57519 -0.56368 -0.56195 -0.56006 -0.54221 -0.53070 -0.51801 -0.50948 -0.45548 -0.44114 -0.43487 -0.42846 -0.42192 -0.41668 -0.40930 -0.40650 -0.39508 -0.38490 -0.38143 -0.37734 -0.35463 -0.34700 -0.34631 -0.33512 -0.32368 -0.01796 0.00106 0.01881 0.02543 0.04845 0.06175 0.07112 0.09641 0.10048 0.11004 0.11664 0.12631 0.13189 0.14155 0.14338 0.14488 0.16216 0.16562 0.17271 0.17405 0.18225 0.18451 0.18876 0.19744 0.19876 0.20894 0.22558 0.22966 0.23819 0.24154 0.24501 0.25414 0.25825 0.27069 0.27692 0.27966 0.28781 0.29112 0.29473 0.31365 0.31622 0.32062 0.33870 0.34279 0.35158 0.35395 0.36497 0.38297 0.39212 0.39802 0.41768 0.43723 0.46193 0.47425 0.48445 0.48757 0.49585 0.51187 0.51906 0.54115 0.54600 0.54703 0.56553 0.56790 0.57740 0.58386 0.60800 0.62056 0.65570 0.66017 0.67119 0.75895 0.91061 0.92512 0.93651 0.94797 0.96795 0.97558 0.98024 0.98632 0.99179 0.99860 1.01191 1.01701 1.02718 1.03824 1.06435 1.06986 1.08416 1.09867 1.10091 1.15122 1.21253 1.22861 1.24655 1.24776 1.27516 1.28422 1.30482 1.31776 1.32623 1.33406 1.35287 1.35353 1.36246 1.36933 1.38663 1.39574 1.39980 1.40482 1.40881 1.43043 1.43770 1.45008 1.46084 1.46458 1.49744 1.51125 1.53326 1.55771 1.56751 1.57030 1.59417 1.61584 1.64704 1.67313 1.69240 1.71550 1.72632 1.74107 1.77317 1.81637 1.88119 1.95566 1.96216 1.99386 2.00682 2.01308 2.02312 2.04502 2.06078 2.10926 2.21191 2.24068 2.24603 2.26933 2.27159 2.29790 2.32487 2.37146 2.38387 2.41602 2.46990 2.47428 2.49964 2.56765 2.64371 2.66282 2.66853 2.67922 2.69885 2.76979 2.79160 2.83994 3.06963 3.08011 3.09412 3.10736 3.12704 3.13298 3.15434 3.16529 3.17846 3.19706 3.21678 3.26875 3.27682 3.28608 3.29446 3.30392 3.33320 3.43549 3.63629 3.65779 3.68790 3.70071 3.72761 3.74073 3.77681 3.78927 3.79684 3.81152 3.83027 3.83292 3.86272 3.87336 3.87857 3.88794 3.89810 3.90793 3.91751 3.95507 3.97255 4.07635 4.24269 4.25556 4.37888 4.64299 4.66159 4.93717 4.95693 4.97232 4.97625 5.00887 5.05660 5.32274 5.35078 5.35421 5.36931 5.40716 5.50303 5.60802 5.62391 5.63691 5.64752 5.65560 5.76960 6.29032 6.32345 6.36052 6.38726 6.42615 6.44655 6.51666 6.62950 6.68856 14.53446 49.84588 49.86284 49.87288 49.88847 49.92604 49.93928 66.82178 66.83290 66.84455 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 B F F F O H H H H H O H O H H H O H O H O H 0.891567 -0.377841 -0.351356 -0.375738 -0.875869 0.565861 0.539328 0.282790 0.282166 0.267144 -0.654397 0.395353 -0.695543 0.275683 0.269864 0.404081 -0.618968 0.299373 -0.605455 0.306949 -0.598915 0.373923 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.891567 -0.377841 -0.351356 -0.375738 0.229320 0.010819 -0.015779 -0.037428 -0.015716 0.042152 -0.00000 7.17347407e-01 2.19107954e-01 1.03133336e+00 7.45370020e+01 -6.67897444e-01 6.35333252e+01 4.58696511e-01 1.04179601e+00 6.08060331e+01 -6.6123 -4.0790 -1.8922 -0.0007 0.0009 0.0012 18.6316 26.4568 41.9374 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 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7.962974 18.335426 0.156730e+07 6.195153 14.264866 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8233 0.5569 2.6214 3.2413 -55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320 1.8911 0.2731 -2.1642 3.3513 -6.1844 1.6320 86.7730 -8.5798 12.3391 -32.5531 -18.8086 -9.2714 9.2029 -3.0789 21.6685 7.5951 -1725.4835 -507.0640 -357.0802 39.5348 -172.4286 -15.8939 2.0687 30.2645 2.7472 -370.8979 -338.6164 -135.9171 9.8336 -59.4077 36.4221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5484674 8.985E-10 8.894E-6 0.1638504 0.1824309 -783.3660364 -783.3650923 -783.4324306 2.6193064,-4.4930208,1.8737143,2.738767,-2.6511193,1.1471985 C01 [X(B1F3H12O6)] -0.6201163 0.7041679 -0.8636247 1.8728606 0.1437698 -0.1618125 0.1136987 1.9031962 -0.0107628 -0.0131901 -0.0266085 1.9249702 -0.7824598 -0.3809975 0.1390519 -0.3815599 -0.8846177 0.187575 0.0844913 0.1494585 -0.5941483 -0.5144869 0.0241923 -0.0646042 0.0016041 -0.7246461 0.3043013 -0.0679124 0.3123636 -0.8580446 -1.0296105 0.1343311 0.2639585 0.1585219 -0.5933148 -0.0427964 0.1861622 -0.0030145 -0.5889317 -0.6007677 -0.1772644 -0.0407771 -0.2165885 -1.2715893 0.0985016 -0.020267 0.093753 -1.1717885 0.505523 0.4721721 -0.1189634 0.4414946 1.2055585 -0.1443958 -0.0927306 -0.1262563 0.2578278 0.2992795 -0.1502948 0.1655876 -0.0820085 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0.000003018 0.000004921 -0.000003809 0.000000785 -0.000001431 0.000000046 -0.000006343 -0.000011288 -0.000003297 -0.000010229 0.000010205 0.000001853 0.000001568 -0.000016838 0.000004367 0.000013520 -0.000004014 0.000005362 -0.000000351 0.000004537 -0.000002137 0.000008819 0.000005161 -0.000006274 -0.000002535 0.000014304 -0.000002783 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5267,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5266,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF79 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0362131870 22 22 22 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) -0.0209311648 0.000000 1.397806 0.000000 1.382958 2.315983 0.000000 1.413539 2.298248 2.307922 0.000000 1.520342 2.350051 2.343222 2.377577 0.000000 2.166964 3.263261 2.543677 2.804984 1.022301 0.000000 2.137858 2.651835 3.243107 2.611812 1.010708 1.683493 0.000000 4.366440 3.289714 5.512753 4.855392 4.360293 5.349809 3.872558 0.000000 4.321003 5.372700 4.182753 3.301054 5.136377 4.958768 5.524996 8.108840 0.000000 3.259346 4.456876 2.181844 3.586720 3.679182 3.212162 4.583353 7.573581 3.657475 0.000000 3.426171 3.535428 4.696270 3.523566 2.584977 3.175230 1.579740 3.374380 6.429645 6.086814 0.000000 3.473832 3.189320 4.802168 3.653505 2.938634 3.738727 2.055598 2.416834 6.769865 6.462296 0.986508 0.000000 3.434668 4.671595 3.343080 3.842402 2.545878 1.526012 3.106951 6.863463 5.009803 2.934195 4.428847 5.131864 0.000000 4.170076 5.412798 4.214834 4.357414 3.195130 2.203676 3.523693 7.377544 5.245444 3.654051 4.607422 5.428552 0.961191 0.000000 3.804384 4.025717 5.098954 3.529929 3.148570 3.623725 2.186179 3.916721 6.155709 6.345156 0.962599 1.558715 4.739503 4.789867 0.000000 3.452996 4.784954 3.051412 3.744698 2.990520 2.073106 3.690109 7.341971 4.348805 2.081411 5.087494 5.723676 0.998511 1.583231 5.328663 0.000000 3.702917 4.892156 3.608024 2.775202 4.328760 4.062486 4.733360 7.619337 0.961426 3.052541 5.712023 6.133450 4.064537 4.291491 5.491360 3.445589 0.000000 2.884866 4.000100 3.037824 1.825546 3.635722 3.565900 3.986625 6.668423 1.548316 3.111129 4.927809 5.265136 3.923516 4.257023 4.738161 3.464683 0.972097 0.000000 3.692665 2.761832 4.943463 4.006358 3.742862 4.727257 3.197803 0.961630 7.233938 6.940088 2.688815 1.732569 6.238070 6.716955 3.129457 6.680104 6.748361 5.795903 0.000000 2.924768 1.836926 4.097474 3.376419 3.254922 4.271925 2.952752 1.551125 6.615463 6.167030 2.944042 2.153379 5.792452 6.373386 3.428314 6.127471 6.151592 5.196246 0.972591 0.000000 3.754424 5.068600 2.921966 3.851499 3.947921 3.293016 4.752532 8.057238 3.449186 0.966216 6.186539 6.686943 2.643258 3.155339 6.349759 1.659228 2.761763 3.047262 7.366147 6.668390 0.000000 3.678511 5.007063 3.054182 3.418167 4.055023 3.507720 4.744403 7.980601 2.487871 1.531065 6.056740 6.545875 3.060452 3.446159 6.084518 2.161716 1.810629 2.245121 7.215844 6.537721 0.979486 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.283,-.5801,-.5366;1.4758,-1.1442,-.998;-.7865,-.826,-1.3782;.0175,-1.0354,.775;.488,.9255,-.4846;-.3644,1.4833,-.399;1.1955,1.2173,.1756;4.6452,-.3884,-.5442;-2.8599,-2.0347,2.0475;-2.901,-.3239,-1.1849;2.4193,1.5184,1.128;3.1195,.8941,.8228;-1.7015,2.2162,-.3371;-1.9259,2.8422,.3569;2.2891,1.3389,2.0647;-2.4367,1.5424,-.3891;-2.5844,-1.1697,1.731;-1.6418,-1.2469,1.5061;3.9208,-.4532,.0849;3.187,-.8909,-.3798;-3.3911,.1927,-.5319;-3.2908,-.3216,.2957; 1.2573073 0.5132079 0.4752214 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= 292 RedAO= T EigKep= 2.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548467388540 -783.548467389 1 7.811792112673e+02 -3.203480522779e+03 9.667375621011e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT71.300S Wed Oct 12 21:58:30 2022 -24.65758 -24.65746 -24.65290 -19.18060 -19.15696 -19.15317 -19.14722 -19.14217 -19.12797 -6.87896 -1.21507 -1.17253 -1.17001 -1.08110 -1.05076 -1.03931 -1.03562 -1.03156 -1.01299 -0.60998 -0.60450 -0.57519 -0.56368 -0.56195 -0.56006 -0.54221 -0.53070 -0.51801 -0.50948 -0.45548 -0.44114 -0.43487 -0.42846 -0.42192 -0.41668 -0.40930 -0.40650 -0.39508 -0.38490 -0.38143 -0.37734 -0.35463 -0.34700 -0.34631 -0.33512 -0.32368 -0.01796 0.00106 0.01881 0.02543 0.04845 0.06175 0.07112 0.09641 0.10048 0.11004 0.11664 0.12631 0.13189 0.14155 0.14338 0.14488 0.16216 0.16562 0.17271 0.17405 0.18225 0.18451 0.18876 0.19744 0.19876 0.20894 0.22558 0.22966 0.23819 0.24154 0.24501 0.25414 0.25825 0.27069 0.27692 0.27966 0.28781 0.29112 0.29473 0.31365 0.31622 0.32062 0.33870 0.34279 0.35158 0.35395 0.36497 0.38297 0.39212 0.39802 0.41768 0.43723 0.46193 0.47425 0.48445 0.48757 0.49585 0.51187 0.51906 0.54115 0.54600 0.54703 0.56553 0.56790 0.57740 0.58386 0.60800 0.62056 0.65570 0.66017 0.67119 0.75895 0.91061 0.92512 0.93651 0.94797 0.96795 0.97558 0.98024 0.98632 0.99179 0.99860 1.01191 1.01701 1.02718 1.03824 1.06435 1.06986 1.08416 1.09867 1.10091 1.15122 1.21253 1.22861 1.24655 1.24776 1.27516 1.28422 1.30482 1.31776 1.32623 1.33406 1.35287 1.35353 1.36246 1.36933 1.38663 1.39574 1.39980 1.40482 1.40881 1.43043 1.43770 1.45008 1.46084 1.46458 1.49744 1.51125 1.53326 1.55771 1.56751 1.57030 1.59417 1.61584 1.64704 1.67313 1.69240 1.71550 1.72632 1.74107 1.77317 1.81637 1.88119 1.95566 1.96216 1.99386 2.00682 2.01308 2.02312 2.04502 2.06078 2.10926 2.21191 2.24068 2.24603 2.26933 2.27159 2.29790 2.32487 2.37146 2.38387 2.41602 2.46990 2.47428 2.49964 2.56765 2.64371 2.66282 2.66853 2.67922 2.69885 2.76979 2.79160 2.83994 3.06963 3.08011 3.09412 3.10736 3.12704 3.13298 3.15434 3.16529 3.17846 3.19706 3.21678 3.26875 3.27682 3.28608 3.29446 3.30392 3.33320 3.43549 3.63629 3.65779 3.68790 3.70071 3.72761 3.74073 3.77681 3.78927 3.79684 3.81152 3.83027 3.83292 3.86272 3.87336 3.87857 3.88794 3.89810 3.90793 3.91751 3.95507 3.97255 4.07635 4.24269 4.25556 4.37888 4.64299 4.66159 4.93717 4.95693 4.97232 4.97625 5.00887 5.05660 5.32274 5.35078 5.35421 5.36931 5.40716 5.50303 5.60802 5.62391 5.63691 5.64752 5.65560 5.76960 6.29032 6.32345 6.36052 6.38726 6.42615 6.44655 6.51666 6.62950 6.68856 14.53446 49.84588 49.86284 49.87288 49.88847 49.92604 49.93928 66.82178 66.83290 66.84455 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 B F F F O H H H H H O H O H H H O H O H O H 0.891567 -0.377841 -0.351355 -0.375738 -0.875869 0.565860 0.539328 0.282790 0.282166 0.267144 -0.654398 0.395353 -0.695543 0.275683 0.269864 0.404081 -0.618968 0.299373 -0.605455 0.306949 -0.598915 0.373923 -0.00000 1.8233 0.5569 2.6214 3.2413 -55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320 1.8911 0.2731 -2.1642 3.3513 -6.1844 1.6320 86.7730 -8.5798 12.3391 -32.5531 -18.8086 -9.2714 9.2029 -3.0789 21.6685 7.5951 -1725.4835 -507.0641 -357.0802 39.5348 -172.4286 -15.8939 2.0687 30.2645 2.7472 -370.8979 -338.6164 -135.9171 9.8336 -59.4077 36.4221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5484674 RMSD=1.273e-09 Dipole=-0.6201159,0.7041678,-0.8636244 Quadrupole=2.6193069,-4.4930198,1.8737129,2.7387662,-2.6511188,1.1471978 PG=C01 [X(B1F3H12O6)] 0 0.6803910868 0.3163141392 0.4017532018 0 1.6561455408 1.2975556703 0.2044487652 0 0.976923005 -0.5298208024 1.4547005536 0 -0.5815216531 0.9286795068 0.5769011209 0 0.6281307108 -0.5266503321 -0.8624147301 0 0.13938479 -1.4203772396 -0.7759340237 0 0.3311789657 -0.0141089037 -1.6813476865 0 2.6015765083 3.0336597085 -2.4250607801 0 -2.9272267154 0.1819484791 2.7762233278 0 -0.1620603546 -2.1705749466 2.3328144375 0 0.0001590688 0.9372101204 -2.8983102237 0 0.6223893881 1.6945188155 -2.7864588203 0 -0.5534077219 -2.7549568468 -0.5158426211 0 -1.3135945851 -3.0592295505 -1.0192523053 0 -0.8841319196 1.3169701646 -2.9185322906 0 -0.7885121921 -2.808243857 0.4531317523 0 -2.5776210606 -0.3274537588 2.0395920564 0 -1.9551702349 0.2557538669 1.5733348251 0 1.7228196903 2.8361150451 -2.0881706152 0 1.8425539091 2.4750784993 -1.1930453538 0 -0.9959550565 -2.5909934613 2.084942309 0 -1.6593786523 -1.8796781354 2.2002362076 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5266,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF79 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 672.0362131870 22 22 22 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) -0.0209311648 0.000000 1.397806 0.000000 1.382958 2.315983 0.000000 1.413539 2.298248 2.307922 0.000000 1.520342 2.350051 2.343222 2.377577 0.000000 2.166964 3.263261 2.543677 2.804984 1.022301 0.000000 2.137858 2.651835 3.243107 2.611812 1.010708 1.683493 0.000000 4.366440 3.289714 5.512753 4.855392 4.360293 5.349809 3.872558 0.000000 4.321003 5.372700 4.182753 3.301054 5.136377 4.958768 5.524996 8.108840 0.000000 3.259346 4.456876 2.181844 3.586720 3.679182 3.212162 4.583353 7.573581 3.657475 0.000000 3.426171 3.535428 4.696270 3.523566 2.584977 3.175230 1.579740 3.374380 6.429645 6.086814 0.000000 3.473832 3.189320 4.802168 3.653505 2.938634 3.738727 2.055598 2.416834 6.769865 6.462296 0.986508 0.000000 3.434668 4.671595 3.343080 3.842402 2.545878 1.526012 3.106951 6.863463 5.009803 2.934195 4.428847 5.131864 0.000000 4.170076 5.412798 4.214834 4.357414 3.195130 2.203676 3.523693 7.377544 5.245444 3.654051 4.607422 5.428552 0.961191 0.000000 3.804384 4.025717 5.098954 3.529929 3.148570 3.623725 2.186179 3.916721 6.155709 6.345156 0.962599 1.558715 4.739503 4.789867 0.000000 3.452996 4.784954 3.051412 3.744698 2.990520 2.073106 3.690109 7.341971 4.348805 2.081411 5.087494 5.723676 0.998511 1.583231 5.328663 0.000000 3.702917 4.892156 3.608024 2.775202 4.328760 4.062486 4.733360 7.619337 0.961426 3.052541 5.712023 6.133450 4.064537 4.291491 5.491360 3.445589 0.000000 2.884866 4.000100 3.037824 1.825546 3.635722 3.565900 3.986625 6.668423 1.548316 3.111129 4.927809 5.265136 3.923516 4.257023 4.738161 3.464683 0.972097 0.000000 3.692665 2.761832 4.943463 4.006358 3.742862 4.727257 3.197803 0.961630 7.233938 6.940088 2.688815 1.732569 6.238070 6.716955 3.129457 6.680104 6.748361 5.795903 0.000000 2.924768 1.836926 4.097474 3.376419 3.254922 4.271925 2.952752 1.551125 6.615463 6.167030 2.944042 2.153379 5.792452 6.373386 3.428314 6.127471 6.151592 5.196246 0.972591 0.000000 3.754424 5.068600 2.921966 3.851499 3.947921 3.293016 4.752532 8.057238 3.449186 0.966216 6.186539 6.686943 2.643258 3.155339 6.349759 1.659228 2.761763 3.047262 7.366147 6.668390 0.000000 3.678511 5.007063 3.054182 3.418167 4.055023 3.507720 4.744403 7.980601 2.487871 1.531065 6.056740 6.545875 3.060452 3.446159 6.084518 2.161716 1.810629 2.245121 7.215844 6.537721 0.979486 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.283,-.5801,-.5366;1.4758,-1.1442,-.998;-.7865,-.826,-1.3782;.0175,-1.0354,.775;.488,.9255,-.4846;-.3644,1.4833,-.399;1.1955,1.2173,.1756;4.6452,-.3884,-.5442;-2.8599,-2.0347,2.0475;-2.901,-.3239,-1.1849;2.4193,1.5184,1.128;3.1195,.8941,.8228;-1.7015,2.2162,-.3371;-1.9259,2.8422,.3569;2.2891,1.3389,2.0647;-2.4367,1.5424,-.3891;-2.5844,-1.1697,1.731;-1.6418,-1.2469,1.5061;3.9208,-.4532,.0849;3.187,-.8909,-.3798;-3.3911,.1927,-.5319;-3.2908,-.3216,.2957; 1.2573073 0.5132079 0.4752214 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= 292 RedAO= T EigKep= 2.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548467388540 -783.548467389 1 7.811792112673e+02 -3.203480522779e+03 9.667375621011e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.5934 163.28 0.0367 0.000 46 47 0.64597 46 48 0.25945 -783.269416437 2 Singlet-A 7.7677 159.62 0.0333 0.000 45 47 0.60356 45 48 0.31036 45 49 -0.15911 3 Singlet-A 7.9955 155.07 0.0576 0.000 43 47 0.57608 43 48 -0.30064 44 47 0.21333 4 Singlet-A 8.0598 153.83 0.0789 0.000 43 47 -0.20964 44 47 0.58121 44 48 0.19343 44 49 0.14009 46 48 0.11502 46 49 -0.12076 5 Singlet-A 8.1395 152.32 0.0328 0.000 42 47 0.63648 42 48 -0.17512 43 48 0.11401 6 Singlet-A 8.1989 151.22 0.0104 0.000 44 47 -0.10065 46 47 -0.27874 46 48 0.61279 46 50 -0.10024 7 Singlet-A 8.4018 147.57 0.0103 0.000 45 47 -0.36401 45 48 0.51379 45 49 -0.27085 8 Singlet-A 8.5661 144.74 0.0124 0.000 44 47 0.17756 44 48 -0.12027 46 49 0.60473 46 50 -0.20663 9 Singlet-A 8.6830 142.79 0.0036 0.000 42 47 -0.15472 43 47 0.32020 43 48 0.50636 43 49 0.15831 43 50 0.16532 44 47 0.10162 44 48 0.13557 10 Singlet-A 8.7501 141.70 0.0084 0.000 41 47 -0.23888 43 48 -0.11126 44 47 -0.18176 44 48 0.52312 44 49 0.12469 44 50 -0.14159 46 49 0.19789 11 Singlet-A 8.8262 140.47 0.0048 0.000 45 48 0.33640 45 49 0.51751 45 50 -0.24558 46 50 -0.14207 12 Singlet-A 8.8512 140.08 0.0103 0.000 45 49 0.12747 46 48 0.15814 46 49 0.19353 46 50 0.60273 46 51 -0.17573 13 Singlet-A 8.9179 139.03 0.0109 0.000 41 47 0.52086 42 47 -0.11816 42 48 -0.32874 43 48 -0.18090 44 48 0.21075 14 Singlet-A 9.0080 137.64 0.0042 0.000 41 47 0.35494 42 47 0.11283 42 48 0.55140 42 49 0.10909 44 48 0.14023 15 Singlet-A 9.1024 136.21 0.0055 0.000 39 47 0.13788 40 47 0.67561 16 Singlet-A 9.1103 136.09 0.0052 0.000 41 47 0.11345 43 49 -0.14303 44 47 -0.11328 44 48 -0.22835 44 49 0.55197 44 50 -0.19322 44 51 -0.10205 17 Singlet-A 9.1836 135.01 0.0152 0.000 39 47 0.50667 39 48 0.15600 45 49 0.23091 45 50 0.31782 18 Singlet-A 9.2377 134.22 0.0032 0.000 38 47 -0.10586 42 48 0.14003 42 50 0.10083 43 48 -0.20411 43 49 0.38378 43 50 0.35534 43 51 0.10207 44 50 0.12237 45 49 0.10936 45 50 0.24336 19 Singlet-A 9.2498 134.04 0.0040 0.000 39 47 -0.37904 43 49 -0.12985 43 50 -0.12223 45 49 0.15434 45 50 0.47946 20 Singlet-A 9.3599 132.46 0.0014 0.000 42 49 0.10638 42 50 0.11233 44 49 -0.17639 44 50 -0.15290 46 49 0.11447 46 50 0.16000 46 51 0.56426 PT5158.400S Wed Oct 12 22:09:18 2022 -24.65758 -24.65746 -24.65290 -19.18060 -19.15696 -19.15317 -19.14722 -19.14217 -19.12797 -6.87896 -1.21507 -1.17253 -1.17001 -1.08110 -1.05076 -1.03931 -1.03562 -1.03156 -1.01299 -0.60998 -0.60450 -0.57519 -0.56368 -0.56195 -0.56006 -0.54221 -0.53070 -0.51801 -0.50948 -0.45548 -0.44114 -0.43487 -0.42846 -0.42192 -0.41668 -0.40930 -0.40650 -0.39508 -0.38490 -0.38143 -0.37734 -0.35463 -0.34700 -0.34631 -0.33512 -0.32368 -0.01796 0.00106 0.01881 0.02543 0.04845 0.06175 0.07112 0.09641 0.10048 0.11004 0.11664 0.12631 0.13189 0.14155 0.14338 0.14488 0.16216 0.16562 0.17271 0.17405 0.18225 0.18451 0.18876 0.19744 0.19876 0.20894 0.22558 0.22966 0.23819 0.24154 0.24501 0.25414 0.25825 0.27069 0.27692 0.27966 0.28781 0.29112 0.29473 0.31365 0.31622 0.32062 0.33870 0.34279 0.35158 0.35395 0.36497 0.38297 0.39212 0.39802 0.41768 0.43723 0.46193 0.47425 0.48445 0.48757 0.49585 0.51187 0.51906 0.54115 0.54600 0.54703 0.56553 0.56790 0.57740 0.58386 0.60800 0.62056 0.65570 0.66017 0.67119 0.75895 0.91061 0.92512 0.93651 0.94797 0.96795 0.97558 0.98024 0.98632 0.99179 0.99860 1.01191 1.01701 1.02718 1.03824 1.06435 1.06986 1.08416 1.09867 1.10091 1.15122 1.21253 1.22861 1.24655 1.24776 1.27516 1.28422 1.30482 1.31776 1.32623 1.33406 1.35287 1.35353 1.36246 1.36933 1.38663 1.39574 1.39980 1.40482 1.40881 1.43043 1.43770 1.45008 1.46084 1.46458 1.49744 1.51125 1.53326 1.55771 1.56751 1.57030 1.59417 1.61584 1.64704 1.67313 1.69240 1.71550 1.72632 1.74107 1.77317 1.81637 1.88119 1.95566 1.96216 1.99386 2.00682 2.01308 2.02312 2.04502 2.06078 2.10926 2.21191 2.24068 2.24603 2.26933 2.27159 2.29790 2.32487 2.37146 2.38387 2.41602 2.46990 2.47428 2.49964 2.56765 2.64371 2.66282 2.66853 2.67922 2.69885 2.76979 2.79160 2.83994 3.06963 3.08011 3.09412 3.10736 3.12704 3.13298 3.15434 3.16529 3.17846 3.19706 3.21678 3.26875 3.27682 3.28608 3.29446 3.30392 3.33320 3.43549 3.63629 3.65779 3.68790 3.70071 3.72761 3.74073 3.77681 3.78927 3.79684 3.81152 3.83027 3.83292 3.86272 3.87336 3.87857 3.88794 3.89810 3.90793 3.91751 3.95507 3.97255 4.07635 4.24269 4.25556 4.37888 4.64299 4.66159 4.93717 4.95693 4.97232 4.97625 5.00887 5.05660 5.32274 5.35078 5.35421 5.36931 5.40716 5.50303 5.60802 5.62391 5.63691 5.64752 5.65560 5.76960 6.29032 6.32345 6.36052 6.38726 6.42615 6.44655 6.51666 6.62950 6.68856 14.53446 49.84588 49.86284 49.87288 49.88847 49.92604 49.93928 66.82178 66.83290 66.84455 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 B F F F O H H H H H O H O H H H O H O H O H 0.891567 -0.377841 -0.351355 -0.375738 -0.875869 0.565860 0.539328 0.282790 0.282166 0.267144 -0.654398 0.395353 -0.695543 0.275683 0.269864 0.404081 -0.618968 0.299373 -0.605455 0.306949 -0.598915 0.373923 -0.00000 1.8233 0.5569 2.6214 3.2413 -55.2170 -56.8351 -59.2723 3.3513 -6.1844 1.6320 1.8911 0.2731 -2.1642 3.3513 -6.1844 1.6320 86.7730 -8.5798 12.3391 -32.5531 -18.8086 -9.2714 9.2029 -3.0789 21.6685 7.5951 -1725.4835 -507.0641 -357.0802 39.5348 -172.4286 -15.8939 2.0687 30.2645 2.7472 -370.8979 -338.6164 -135.9171 9.8336 -59.4077 36.4221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5484674 RMSD=1.273e-09 PG=C01 [X(B1F3H12O6)] 0 0.6803910868 0.3163141392 0.4017532018 0 1.6561455408 1.2975556703 0.2044487652 0 0.976923005 -0.5298208024 1.4547005536 0 -0.5815216531 0.9286795068 0.5769011209 0 0.6281307108 -0.5266503321 -0.8624147301 0 0.13938479 -1.4203772396 -0.7759340237 0 0.3311789657 -0.0141089037 -1.6813476865 0 2.6015765083 3.0336597085 -2.4250607801 0 -2.9272267154 0.1819484791 2.7762233278 0 -0.1620603546 -2.1705749466 2.3328144375 0 0.0001590688 0.9372101204 -2.8983102237 0 0.6223893881 1.6945188155 -2.7864588203 0 -0.5534077219 -2.7549568468 -0.5158426211 0 -1.3135945851 -3.0592295505 -1.0192523053 0 -0.8841319196 1.3169701646 -2.9185322906 0 -0.7885121921 -2.808243857 0.4531317523 0 -2.5776210606 -0.3274537588 2.0395920564 0 -1.9551702349 0.2557538669 1.5733348251 0 1.7228196903 2.8361150451 -2.0881706152 0 1.8425539091 2.4750784993 -1.1930453538 0 -0.9959550565 -2.5909934613 2.084942309 0 -1.6593786523 -1.8796781354 2.2002362076 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6804,.3163,.4018;1.6561,1.2976,.2044;.9769,-.5298,1.4547;-.5815,.9287,.5769;.6281,-.5266,-.8624;.1394,-1.4204,-.7759;.3312,-.0141,-1.6813;2.6016,3.0337,-2.4251;-2.9272,.1819,2.7762;-.1621,-2.1706,2.3328;.0002,.9372,-2.8983;.6224,1.6945,-2.7865;-.5534,-2.755,-.5158;-1.3136,-3.0592,-1.0193;-.8841,1.317,-2.9185;-.7885,-2.8082,.4531;-2.5776,-.3275,2.0396;-1.9552,.2558,1.5733;1.7228,2.8361,-2.0882;1.8426,2.4751,-1.193;-.996,-2.591,2.0849;-1.6594,-1.8797,2.2002; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF79 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 672.0362131870 22 22 22 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) -0.0209311648 0.000000 1.397806 0.000000 1.382958 2.315983 0.000000 1.413539 2.298248 2.307922 0.000000 1.520342 2.350051 2.343222 2.377577 0.000000 2.166964 3.263261 2.543677 2.804984 1.022301 0.000000 2.137858 2.651835 3.243107 2.611812 1.010708 1.683493 0.000000 4.366440 3.289714 5.512753 4.855392 4.360293 5.349809 3.872558 0.000000 4.321003 5.372700 4.182753 3.301054 5.136377 4.958768 5.524996 8.108840 0.000000 3.259346 4.456876 2.181844 3.586720 3.679182 3.212162 4.583353 7.573581 3.657475 0.000000 3.426171 3.535428 4.696270 3.523566 2.584977 3.175230 1.579740 3.374380 6.429645 6.086814 0.000000 3.473832 3.189320 4.802168 3.653505 2.938634 3.738727 2.055598 2.416834 6.769865 6.462296 0.986508 0.000000 3.434668 4.671595 3.343080 3.842402 2.545878 1.526012 3.106951 6.863463 5.009803 2.934195 4.428847 5.131864 0.000000 4.170076 5.412798 4.214834 4.357414 3.195130 2.203676 3.523693 7.377544 5.245444 3.654051 4.607422 5.428552 0.961191 0.000000 3.804384 4.025717 5.098954 3.529929 3.148570 3.623725 2.186179 3.916721 6.155709 6.345156 0.962599 1.558715 4.739503 4.789867 0.000000 3.452996 4.784954 3.051412 3.744698 2.990520 2.073106 3.690109 7.341971 4.348805 2.081411 5.087494 5.723676 0.998511 1.583231 5.328663 0.000000 3.702917 4.892156 3.608024 2.775202 4.328760 4.062486 4.733360 7.619337 0.961426 3.052541 5.712023 6.133450 4.064537 4.291491 5.491360 3.445589 0.000000 2.884866 4.000100 3.037824 1.825546 3.635722 3.565900 3.986625 6.668423 1.548316 3.111129 4.927809 5.265136 3.923516 4.257023 4.738161 3.464683 0.972097 0.000000 3.692665 2.761832 4.943463 4.006358 3.742862 4.727257 3.197803 0.961630 7.233938 6.940088 2.688815 1.732569 6.238070 6.716955 3.129457 6.680104 6.748361 5.795903 0.000000 2.924768 1.836926 4.097474 3.376419 3.254922 4.271925 2.952752 1.551125 6.615463 6.167030 2.944042 2.153379 5.792452 6.373386 3.428314 6.127471 6.151592 5.196246 0.972591 0.000000 3.754424 5.068600 2.921966 3.851499 3.947921 3.293016 4.752532 8.057238 3.449186 0.966216 6.186539 6.686943 2.643258 3.155339 6.349759 1.659228 2.761763 3.047262 7.366147 6.668390 0.000000 3.678511 5.007063 3.054182 3.418167 4.055023 3.507720 4.744403 7.980601 2.487871 1.531065 6.056740 6.545875 3.060452 3.446159 6.084518 2.161716 1.810629 2.245121 7.215844 6.537721 0.979486 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.283,-.5801,-.5366;1.4758,-1.1442,-.998;-.7865,-.826,-1.3782;.0175,-1.0354,.775;.488,.9255,-.4846;-.3644,1.4833,-.399;1.1955,1.2173,.1756;4.6452,-.3884,-.5442;-2.8599,-2.0347,2.0475;-2.901,-.3239,-1.1849;2.4193,1.5184,1.128;3.1195,.8941,.8228;-1.7015,2.2162,-.3371;-1.9259,2.8422,.3569;2.2891,1.3389,2.0647;-2.4367,1.5424,-.3891;-2.5844,-1.1697,1.731;-1.6418,-1.2469,1.5061;3.9208,-.4532,.0849;3.187,-.8909,-.3798;-3.3911,.1927,-.5319;-3.2908,-.3216,.2957; 1.2573073 0.5132079 0.4752214 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= 498 RedAO= T EigKep= 4.31D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553321281077 -783.590980755141 -0.037659474063 -783.591183688153 -0.000202933012 -783.591445948543 -0.000262260390 -783.591462910687 -0.000016962144 -783.591463998501 -0.000001087814 -783.591464065337 -0.000000066836 -783.591464076575 -0.000000011238 -783.591464076699 -0.000000000124 -783.591464076773 -0.000000000075 -783.591464077 10 7.810533279887e+02 -3.203682767201e+03 9.670226931132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2380.900S Wed Oct 12 22:14:17 2022 -24.65484 -24.65367 -24.64951 -19.17720 -19.15593 -19.15181 -19.14607 -19.14017 -19.12710 -6.86694 -1.20974 -1.16804 -1.16518 -1.07738 -1.04824 -1.03678 -1.03293 -1.02842 -1.01050 -0.60618 -0.59972 -0.57242 -0.56088 -0.55901 -0.55677 -0.53879 -0.52750 -0.51364 -0.50532 -0.45413 -0.43950 -0.43250 -0.42641 -0.42017 -0.41522 -0.40799 -0.40487 -0.39343 -0.38416 -0.37944 -0.37567 -0.35398 -0.34642 -0.34562 -0.33380 -0.32343 -0.01767 0.00127 0.01823 0.02497 0.04794 0.06118 0.07006 0.09539 0.09883 0.10857 0.11475 0.12362 0.12962 0.13994 0.14261 0.14365 0.16144 0.16347 0.16949 0.17208 0.17652 0.18188 0.18695 0.19294 0.19518 0.20430 0.22079 0.22592 0.22973 0.23355 0.23849 0.24856 0.25336 0.26473 0.26886 0.27215 0.28016 0.28245 0.28724 0.29933 0.30606 0.31431 0.32596 0.32960 0.33417 0.34009 0.36117 0.37395 0.37967 0.38573 0.38791 0.41709 0.42981 0.43390 0.45131 0.45746 0.45974 0.47432 0.47803 0.48672 0.49913 0.51070 0.51782 0.52645 0.52898 0.53987 0.55641 0.55938 0.56418 0.59441 0.59882 0.61487 0.62985 0.63137 0.64258 0.65034 0.67209 0.67962 0.69099 0.69247 0.72320 0.72545 0.73935 0.74162 0.76759 0.77494 0.79058 0.79588 0.80437 0.81875 0.82943 0.84052 0.85261 0.85675 0.86797 0.87238 0.88325 0.91447 0.91783 0.93375 0.93666 0.93974 0.95814 0.96359 0.97207 0.98998 0.99227 1.01614 1.02328 1.02386 1.03445 1.04105 1.04944 1.05461 1.06555 1.08356 1.09046 1.09678 1.10808 1.11085 1.12031 1.13730 1.15074 1.16335 1.16657 1.17358 1.18913 1.19694 1.20366 1.21674 1.22181 1.22823 1.24465 1.24926 1.26089 1.27903 1.29125 1.29598 1.30310 1.31146 1.32583 1.33280 1.34646 1.36478 1.37381 1.38276 1.40256 1.40815 1.41274 1.42246 1.43232 1.43965 1.44944 1.47718 1.48936 1.50350 1.50908 1.51681 1.53469 1.54292 1.54629 1.55611 1.57925 1.59863 1.60298 1.61544 1.62275 1.63560 1.64496 1.66191 1.69659 1.69885 1.71978 1.72954 1.74146 1.76755 1.78118 1.79321 1.80806 1.82940 1.83676 1.87306 1.90693 1.92492 1.98765 1.99774 2.01333 2.09098 2.10674 2.13810 2.15378 2.19416 2.20373 2.25110 2.27300 2.31989 2.33926 2.35686 2.38928 2.51042 2.58032 2.61757 2.63453 2.66938 2.69169 2.71318 2.73310 2.74434 2.75945 2.77199 2.77986 2.81228 2.82265 2.84347 2.87436 2.92870 2.97395 3.03001 3.07926 3.12349 3.13123 3.14043 3.15755 3.17731 3.22710 3.24753 3.25104 3.28671 3.30492 3.31816 3.33743 3.34125 3.35930 3.37231 3.38466 3.39861 3.41255 3.41871 3.43140 3.44423 3.45654 3.46486 3.47267 3.47760 3.49381 3.50144 3.57147 3.60557 3.62923 3.66448 3.71992 3.73700 3.73811 3.79416 3.82580 3.85191 3.97310 3.98180 3.99370 4.01061 4.05523 4.08522 4.10142 4.11826 4.14263 4.15519 4.18843 4.19935 4.24352 4.26858 4.28657 4.31099 4.32209 4.34781 4.44454 4.60481 4.61536 4.62043 4.62962 4.63477 4.65393 4.66802 4.69111 4.69481 4.71382 4.72011 4.72811 4.76177 4.76954 4.78186 4.80459 4.82087 4.82458 4.85281 4.86777 4.88630 4.91153 4.95086 4.96418 4.97774 5.01452 5.02873 5.04853 5.06153 5.07219 5.08482 5.09674 5.10455 5.11326 5.13686 5.14298 5.15227 5.16092 5.17803 5.18739 5.21029 5.23695 5.25480 5.26571 5.27645 5.28500 5.29134 5.32898 5.35409 5.36905 5.38693 5.40063 5.41059 5.43115 5.45136 5.45386 5.46073 5.48693 5.51468 5.52186 5.53774 5.55950 5.56530 5.57977 5.59523 5.60821 5.60878 5.64369 5.66811 5.70310 5.73959 5.74832 5.75632 5.77070 5.77545 5.79563 5.82609 5.87949 5.92922 6.08149 6.41977 6.45121 6.48151 6.53121 6.55310 6.58333 6.64138 6.64482 6.64522 6.65378 6.68632 6.71146 6.73508 6.75904 6.77062 6.79664 6.86556 6.90060 6.91939 6.92185 6.94526 6.95586 6.98308 6.98509 7.00682 7.01239 7.02440 7.04953 7.06151 7.07266 7.10238 7.13940 7.19298 7.23671 7.33976 7.35819 7.44231 7.44904 7.48048 7.64488 8.03114 8.04379 14.33794 14.34836 14.36361 14.36969 14.38226 14.38758 14.39632 14.40945 14.41474 14.42532 14.42938 14.43482 14.44160 14.44522 14.45352 14.45869 14.47196 14.58887 14.64800 14.65452 14.65588 14.66035 14.68308 14.79546 14.93431 15.02297 15.02985 15.05602 15.06940 15.08464 16.00670 19.33033 19.34304 19.35530 19.36764 19.37834 19.39031 19.40625 19.42784 19.45426 19.47644 19.51907 19.58356 19.58688 19.62498 19.64810 49.97760 49.99552 50.00556 50.01798 50.04226 50.08873 66.98774 67.06770 67.07843 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 B F F F O H H H H H O H O H H H O H O H O H 1.157440 -0.468857 -0.353567 -0.408362 -1.100767 0.620233 0.599808 0.239679 0.240846 0.270230 -0.671224 0.432761 -0.704087 0.223410 0.227436 0.466051 -0.629834 0.359190 -0.627994 0.376512 -0.635484 0.386579 -0.00000 1.7533 0.7362 2.5432 3.1755 -54.2793 -56.4377 -58.8211 3.1121 -5.7862 1.5295 2.2334 0.0750 -2.3084 3.1121 -5.7862 1.5295 82.8731 -7.1652 11.8965 -31.0597 -17.2810 -7.9076 8.4330 -2.7715 20.7407 7.4507 -1701.3870 -504.0245 -356.0909 36.4963 -164.8120 -14.7527 2.2200 28.9857 3.1518 -370.3312 -335.9927 -135.5906 7.6821 -56.8056 34.9574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5914641 RMSD=2.660e-09 Dipole=-0.60925,0.6281655,-0.8916604 Quadrupole=2.349816,-4.130208,1.780392,2.7327648,-2.6215312,0.8890935 PG=C01 [X(B1F3H12O6)] 0 0.6803910868 0.3163141392 0.4017532018 0 1.6561455408 1.2975556703 0.2044487652 0 0.976923005 -0.5298208024 1.4547005536 0 -0.5815216531 0.9286795068 0.5769011209 0 0.6281307108 -0.5266503321 -0.8624147301 0 0.13938479 -1.4203772396 -0.7759340237 0 0.3311789657 -0.0141089037 -1.6813476865 0 2.6015765083 3.0336597085 -2.4250607801 0 -2.9272267154 0.1819484791 2.7762233278 0 -0.1620603546 -2.1705749466 2.3328144375 0 0.0001590688 0.9372101204 -2.8983102237 0 0.6223893881 1.6945188155 -2.7864588203 0 -0.5534077219 -2.7549568468 -0.5158426211 0 -1.3135945851 -3.0592295505 -1.0192523053 0 -0.8841319196 1.3169701646 -2.9185322906 0 -0.7885121921 -2.808243857 0.4531317523 0 -2.5776210606 -0.3274537588 2.0395920564 0 -1.9551702349 0.2557538669 1.5733348251 0 1.7228196903 2.8361150451 -2.0881706152 0 1.8425539091 2.4750784993 -1.1930453538 0 -0.9959550565 -2.5909934613 2.084942309 0 -1.6593786523 -1.8796781354 2.2002362076