Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF18 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1477,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7557,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.1651;1.8472,-2.6958,1.0444; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229283/Gau-13216.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229283/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 15 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 21 23 18 10 16 12 20 11 14 25 13 15 18 22 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4125 1.4131 1.3966 1.4629 0.9594 2.0059 1.7972 0.9612 1.7174 0.9878 1.8208 0.9798 0.9815 0.9646 1.7938 0.9778 0.9663 1.8446 2.0567 0.9581 1.8671 0.9792 1.8238 0.9673 1.7808 0.9776 0.9758 1.8244 0.9793 0.9623 0.9825 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 21 12 8 8 11 9 9 13 12 8 8 17 7 7 13 9 9 21 15 15 15 23 23 24 16 11 11 26 22 19 19 29 20 1 1 1 1 1 1 5 5 5 5 5 5 9 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 6 21 23 21 23 23 20 11 14 14 13 15 15 22 17 24 24 13 19 19 21 29 29 23 24 26 24 26 26 22 26 27 27 25 29 30 30 28 109.4175 108.9039 110.0294 108.97 107.658 111.8255 110.4915 122.523 117.6029 102.104 111.4324 90.5701 164.7095 100.0427 109.3635 103.1027 94.654 103.103 104.5097 157.4284 104.2952 94.9688 108.964 103.4119 102.6603 101.8311 102.9581 102.7423 94.4538 90.7234 137.9622 117.0331 103.3745 96.9735 100.5281 159.5737 96.0838 99.0919 102.6956 163.3518 94.3952 102.7654 103.5964 164.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 10 12 18 5 5 10 10 12 18 5 5 8 11 13 19 21 23 8 11 13 19 21 23 16 25 18 28 20 22 16 25 18 28 20 22 5 1 5 1 7 7 5 1 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5891 167.6435 166.7244 167.8924 183.6965 190.2605 170.7535 174.712 173.532 183.91 183.2202 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 1 6 6 6 21 21 21 11 11 14 14 20 20 12 12 8 8 14 14 9 9 15 15 9 13 12 12 12 8 17 7 7 13 13 9 21 15 23 26 15 23 24 11 27 19 30 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 18 18 18 18 20 20 22 22 22 22 22 22 25 25 28 28 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 16 16 12 12 20 20 25 25 25 25 18 18 18 18 15 15 22 22 22 24 24 28 28 28 28 29 29 24 24 24 26 26 26 26 26 29 29 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1060.0421403345 30 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 35 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00131 0.00347 0.00444 0.00574 0.00623 0.00780 0.00822 0.00978 0.01084 0.01199 0.01299 0.01413 0.01667 0.02116 0.02135 0.02489 0.02808 0.03004 0.03262 0.03534 0.03582 0.03821 0.04301 0.04677 0.05116 0.05274 0.05396 0.05496 0.05649 0.05895 0.05901 0.06133 0.06274 0.06421 0.06569 0.06907 0.06977 0.07157 0.07327 0.07505 0.07780 0.08055 0.08321 0.08526 0.09180 0.09482 0.09599 0.09982 0.10220 0.10447 0.10891 0.11831 0.13771 0.17040 0.18128 0.18231 0.20359 0.25234 0.25903 0.27623 0.32591 0.37768 0.40263 0.42897 0.43997 0.46717 0.48511 0.48930 0.49526 0.49766 0.50448 0.50954 0.51339 0.51421 0.52354 0.54531 0.54928 0.55131 0.55438 0.55735 0.56097 0.57026 0.85197 -3.94836871e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.68972 2.70487 2.66159 2.75979 1.81696 3.64453 3.39872 1.82842 3.26288 1.87195 3.53101 1.85268 1.85849 1.83404 3.43712 1.85187 1.83554 3.52806 3.74419 1.81500 3.64064 1.85325 3.51937 1.83831 3.47633 1.85481 1.84122 3.54600 1.85070 1.82957 1.85535 1.82988 1.90138 1.90887 1.91876 1.89102 1.88654 1.95626 1.92644 2.12317 2.03034 1.87416 1.91632 1.56055 2.82980 1.76923 1.94807 1.79924 1.66350 1.80025 1.82737 2.73287 1.84431 1.69913 2.25046 1.82924 1.78750 1.81335 1.79332 1.82739 1.64003 1.60474 2.40872 2.00441 1.79369 1.67367 1.79116 2.64224 1.69473 1.72092 1.78281 2.78694 1.65493 1.76551 1.80352 2.82703 3.06515 2.89965 2.92888 2.85905 2.94579 3.19842 3.26737 2.98828 3.02033 3.02600 3.18888 3.19290 -0.53218 -2.75060 1.66589 -2.60561 1.45916 -0.40754 1.59478 -0.62364 -2.49034 -1.77598 0.05468 2.22606 -2.22646 0.30196 2.13262 1.77546 -2.05396 -0.24088 -2.32290 0.13086 1.94394 -0.42775 2.02602 -2.44409 -1.79483 0.51833 2.60749 -1.36253 0.78137 -1.07680 0.58611 -1.11777 -0.29713 -2.08650 1.66969 -0.11968 -1.47774 0.36141 0.31534 2.15449 0.76117 -0.96986 -0.23055 -2.17856 1.46956 0.46479 2.50734 1.68649 -0.12237 -0.15791 -1.96677 1.20358 -0.61670 2.54978 0.67028 -1.05987 -2.07012 -0.41383 1.41054 -0.76178 0.99100 -0.83092 0.96123 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00001 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 0.00009 0.00002 -0.00010 0.00000 -0.00000 -0.00002 -0.00000 0.00003 -0.00001 0.00006 -0.00001 0.00001 -0.00000 -0.00006 0.00000 -0.00001 -0.00009 0.00040 -0.00000 0.00015 -0.00000 -0.00006 -0.00001 0.00003 0.00002 -0.00001 0.00009 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00006 -0.00004 0.00001 0.00003 0.00003 0.00005 -0.00012 0.00007 -0.00008 0.00004 -0.00002 0.00004 -0.00014 -0.00001 -0.00011 -0.00003 -0.00001 -0.00008 0.00000 0.00003 0.00006 0.00009 0.00001 0.00001 0.00002 0.00004 -0.00012 -0.00002 -0.00032 0.00028 -0.00001 -0.00001 0.00008 -0.00014 -0.00004 -0.00000 -0.00002 -0.00002 -0.00002 0.00009 0.00003 -0.00008 -0.00011 -0.00002 -0.00001 0.00000 0.00015 0.00016 -0.00009 0.00007 0.00014 -0.00003 0.00001 -0.00006 0.00019 0.00000 0.00001 0.00018 -0.00001 -0.00001 0.00021 0.00002 0.00003 -0.00005 -0.00002 -0.00021 -0.00017 -0.00014 -0.00011 0.00025 -0.00012 -0.00004 0.00013 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3.39881 1.82841 3.26294 1.87192 3.53116 1.85266 1.85848 1.83403 3.43715 1.85185 1.83552 3.52817 3.74471 1.81499 3.64087 1.85324 3.51923 1.83829 3.47652 1.85479 1.84119 3.54600 1.85070 1.82957 1.85532 1.82987 1.90137 1.90885 1.91881 1.89098 1.88654 1.95628 1.92640 2.12330 2.03023 1.87423 1.91627 1.56056 2.82973 1.76935 1.94797 1.79924 1.66336 1.80023 1.82732 2.73279 1.84435 1.69922 2.25037 1.82941 1.78751 1.81344 1.79334 1.82751 1.64000 1.60470 2.40846 2.00461 1.79370 1.67373 1.79123 2.64218 1.69471 1.72091 1.78282 2.78685 1.65487 1.76562 1.80355 2.82691 3.06505 2.89943 2.92888 2.85915 2.94584 3.19851 3.26753 2.98841 3.02036 3.02603 3.18870 3.19289 -0.53216 -2.75077 1.66571 -2.60560 1.45897 -0.40774 1.59483 -0.62378 -2.49050 -1.77605 0.05472 2.22590 -2.22652 0.30183 2.13259 1.77582 -2.05390 -0.24074 -2.32275 0.13072 1.94388 -0.42753 2.02594 -2.44408 -1.79489 0.51820 2.60744 -1.36266 0.78149 -1.07659 0.58596 -1.11793 -0.29683 -2.08619 1.66989 -0.11948 -1.47791 0.36131 0.31512 2.15434 0.76166 -0.96921 -0.23111 -2.17897 1.46906 0.46503 2.50768 1.68678 -0.12211 -0.15783 -1.96672 1.20363 -0.61668 2.54955 0.67025 -1.05998 -2.06993 -0.41362 1.41078 -0.76226 0.99051 -0.83088 0.96136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000581 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.972764e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 15 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 21 23 18 10 16 12 20 11 14 25 13 15 18 22 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4233 1.4314 1.4085 1.4604 0.9615 1.9286 1.7985 0.9676 1.7266 0.9906 1.8685 0.9804 0.9835 0.9705 1.8188 0.98 0.9713 1.867 1.9813 0.9605 1.9265 0.9807 1.8624 0.9728 1.8396 0.9815 0.9743 1.8765 0.9794 0.9682 0.9818 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 21 12 8 8 11 9 9 13 12 8 8 17 7 7 13 9 9 21 15 15 15 23 23 24 16 11 11 26 22 19 19 29 20 1 1 1 1 1 1 5 5 5 5 5 5 9 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 6 21 23 21 23 23 20 11 14 14 13 15 15 22 17 24 24 13 19 19 21 29 29 23 24 26 24 26 26 22 26 27 27 25 29 30 30 28 108.9408 109.37 109.9368 108.3474 108.0908 112.0857 110.3771 121.6484 116.3298 107.3815 109.797 89.4131 162.1357 101.3695 111.6164 103.089 95.3113 103.1466 104.7004 156.5818 105.671 97.3529 128.942 104.8078 102.4164 103.8973 102.7496 104.7018 93.9665 91.9447 138.0092 114.8444 102.771 95.8943 102.6259 151.389 97.1007 98.6017 102.1476 159.68 94.8207 101.1565 103.3342 161.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 10 12 18 5 5 10 10 12 18 5 8 11 13 19 21 23 8 11 13 19 21 16 25 18 28 20 22 16 25 18 28 20 5 1 5 1 7 7 5 1 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.138 167.8123 163.8115 168.7814 183.256 187.2063 171.2157 173.0522 173.3773 182.7096 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 1 6 6 6 21 21 21 11 11 14 14 20 20 12 12 8 8 14 14 9 9 15 15 9 13 12 12 12 8 17 7 7 13 13 9 21 15 23 26 15 23 24 11 27 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 18 18 18 18 20 20 22 22 22 22 22 22 25 25 28 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 16 16 12 12 20 20 25 25 25 25 18 18 18 18 15 15 22 22 22 24 24 28 28 28 28 29 29 24 24 24 26 26 26 26 26 29 6 21 23 6 21 23 6 21 23 9 29 9 29 9 29 15 24 26 15 24 26 15 24 26 17 24 17 24 13 15 21 29 26 27 26 27 7 19 7 19 22 22 23 24 26 22 22 29 30 29 30 28 28 16 16 16 25 25 25 22 22 20 -30.4916 -157.5976 95.4485 -149.2902 83.6038 -23.3501 91.3742 -35.7318 -142.6857 -101.7561 3.1329 127.544 -127.567 17.3013 122.1903 101.7263 -117.6834 -13.8016 -133.0923 7.498 111.3798 -24.5081 116.0822 -140.036 -102.8362 29.6983 149.398 -78.0674 44.7693 -61.6958 33.5814 -64.0438 -17.0243 -119.5475 95.6662 -6.8569 -84.6681 20.707 18.0678 123.4429 43.6121 -55.5688 -13.2093 -124.8222 84.1997 26.6307 143.66 96.6288 -7.0113 -9.0474 -112.6875 68.9598 -35.3344 146.0916 38.4041 -60.7262 -118.6093 -23.7106 80.818 -43.6471 56.7802 -47.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0330463239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8533,-1.3626,.194;-2.2491,-1.3516,-.0219;-.5521,-.6195,1.3576;-.4341,-2.6822,.3768;-.1674,-.7248,-.9298;-.5798,-.9732,-1.7597;1.3869,.1342,2.0598;-2.5545,2.0098,-1.8891;2.9892,-.1476,-1.0434;-3.4012,1.3476,-.5497;-2.8784,1.7285,.1886;3.0462,1.481,-.2313;2.8744,1.129,.6646;-3.2126,.4038,-.487;2.2103,1.8873,-.4962;-1.9824,2.4852,-2.539;-2.2792,3.3951,-2.4942;2.3448,.1536,2.1379;2.5997,-.7556,1.8789;2.7438,-1.0503,-1.335;1.7769,-1.028,-1.319;.1843,2.0232,-.8232;.1089,1.0487,-.8386;-.4171,2.3075,-1.537;-1.5749,2.2269,1.3156;-.874,2.3041,.6361;-1.3866,1.373,1.7175;2.7552,-2.3789,1.0621;2.885,-1.9997,.165;1.8471,-2.6958,1.0444; 0.000000 1.412473 0.000000 1.413142 2.306341 0.000000 1.396581 2.285544 2.287033 0.000000 1.462924 2.355988 2.321917 2.368492 0.000000 2.010787 2.439172 3.137405 2.739828 0.959401 0.000000 3.277244 4.445461 2.195620 3.752444 3.477288 4.436517 0.000000 4.313560 3.857315 4.632986 5.625443 3.754577 3.579716 5.886137 0.000000 4.215737 5.471141 4.304457 4.490052 3.210970 3.732629 3.503851 6.008550 0.000000 3.793462 2.981902 3.952879 5.089359 3.859668 3.848424 5.586408 1.717394 6.581578 0.000000 3.695449 3.150814 3.505999 5.046246 3.823516 4.047017 4.923044 2.121506 6.282274 0.981548 0.000000 4.844928 6.009002 4.459205 5.460325 3.959890 4.637527 3.133151 5.864747 1.820799 6.456610 5.944601 0.000000 4.508393 5.733717 3.908762 5.055179 3.902729 4.714626 2.269161 6.063819 2.135484 6.395732 5.803514 0.977791 0.000000 3.024903 2.055697 3.395317 4.241366 3.277621 3.232174 5.264424 2.231212 6.251064 0.964564 1.524165 6.355916 6.237248 0.000000 4.519298 5.531916 4.165525 5.351218 3.558727 4.190840 3.206980 4.965744 2.246532 5.637671 5.137062 0.966344 1.537325 5.622149 0.000000 4.852875 4.596556 5.183578 6.132043 4.023492 3.812516 6.166783 0.987761 5.821189 2.695276 2.969039 5.623225 5.974201 3.171191 4.702103 0.000000 5.647608 5.352041 5.825529 6.969985 4.886794 4.744375 6.694228 1.536533 6.512429 3.038456 3.214627 6.094536 6.455392 3.721299 5.140134 0.958081 0.000000 4.037994 5.294764 3.098096 4.343455 4.061182 5.001360 0.961248 6.607940 3.259851 6.454840 5.793255 2.804848 1.844599 6.151151 3.156280 6.784874 7.303706 0.000000 3.889776 5.242067 3.197447 3.895110 3.942870 4.836879 1.515055 6.957798 3.010175 6.806782 6.248016 3.107267 2.258761 6.381525 3.574585 7.142607 7.756000 0.979188 0.000000 3.921022 5.171469 4.277655 3.961403 2.957202 3.351488 3.843048 6.143525 0.979816 6.642848 6.453840 2.777973 2.960544 6.189611 3.101171 6.023828 6.806984 3.697227 3.230576 0.000000 3.052743 4.242185 3.571464 3.240549 2.005913 2.398169 3.594361 5.321098 1.523379 5.748743 5.616319 3.014841 3.129195 5.257073 3.059968 5.288050 6.115239 3.697139 3.313269 0.967266 0.000000 3.684441 4.237110 3.504584 4.895237 2.772491 3.230965 3.650487 2.938982 3.553651 3.658862 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3.044049 3.282018 1.986107 4.215444 3.501921 4.122935 2.959903 3.852243 5.284906 3.031000 2.184559 4.689428 4.228978 2.991840 4.116659 4.458656 5.119260 3.828944 4.436447 5.556122 4.857151 3.050337 2.933933 3.558535 0.968168 1.515100 0.000000 3.698017 5.038899 3.777711 2.939459 3.839498 4.554776 3.033106 7.309098 3.149194 7.176770 6.914997 4.167983 3.621339 6.531817 4.668718 7.472810 8.426365 2.813300 1.862371 2.789814 2.936261 5.463717 4.734761 6.226540 6.314914 5.994065 5.555642 0.000000 3.678201 5.045990 3.916068 3.135728 3.439759 4.097048 3.245651 6.891678 2.293623 6.984701 6.772112 3.606526 3.266807 6.394720 4.108624 6.940835 7.887934 3.004514 2.177085 1.839593 2.139626 4.974555 4.256070 5.684881 6.249374 5.794361 5.594653 0.981808 0.000000 2.963236 4.219687 3.226425 2.020139 3.347434 4.010876 2.996909 6.832445 3.529116 6.559338 6.365661 4.572669 4.020072 5.839812 4.897772 7.094043 8.051677 3.086009 2.259193 3.053937 2.895239 5.335247 4.511141 6.033819 5.947748 5.723000 5.141819 0.968329 1.529750 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0218,-1.552,-.1982;-1.1624,-2.3349,-.3014;.14,-1.0626,1.1417;1.1416,-2.36,-.4755;-.0615,-.4025,-1.0952;-.592,-.6183,-1.8675;1.6175,.0626,1.8227;-3.4833,.5701,-.9249;2.2291,1.7724,-1.2354;-3.5124,-.7664,.1679;-3.1373,-.3601,.9812;1.7308,2.8179,.2309;1.9823,2.1534,.9058;-2.8509,-1.436,-.0685;.7603,2.7874,.2045;-3.3678,1.3939,-1.4628;-4.2455,1.7751,-1.5451;2.4227,.5988,1.8412;3.0133,.1136,1.2268;2.3431,1.0119,-1.8434;1.5183,.5115,-1.7183;-1.0279,1.957,.0084;-.6425,1.1364,-.3678;-1.8304,2.0842,-.5293;-2.0367,.4641,2.1718;-1.7008,1.157,1.5666;-1.3123,-.1783,2.1681;3.6527,-.8514,-.2321;3.3662,-.1911,-.8998;2.9831,-1.5472,-.3045; 0.5921669 0.3730979 0.3132425 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.84D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -1.66929696e+00 -3.02156473e-02 -4.06420201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001571752 0.000251545 -0.002571356 -0.008533483 0.002666704 -0.001977367 0.002557762 0.007467107 0.006483506 0.005132234 -0.007218937 0.001272552 0.004443242 0.002498949 -0.001954650 -0.001447655 -0.000831269 -0.001319979 -0.006031539 -0.000848120 0.000172495 -0.002362819 -0.000532331 0.000978324 0.000808590 0.002234744 -0.000919604 -0.001235294 0.001802769 -0.002011164 0.000302107 0.001069551 0.002073605 0.003120620 -0.000954637 -0.001329964 -0.000421884 0.000350133 0.002862969 0.000668869 -0.005966946 0.001047351 -0.003986164 0.002618759 -0.001108223 0.003482510 -0.000882928 -0.001170513 -0.001824591 0.003443525 -0.001257573 0.003399531 0.002826646 -0.000088247 0.000672799 -0.002838049 0.000533171 0.003013315 -0.002162289 -0.000396149 -0.005513043 0.000535613 0.000049462 0.003153296 0.002787478 0.001960776 -0.000699104 -0.004466532 -0.000592186 -0.000135225 0.000033936 -0.001688165 -0.002536404 0.002371160 -0.000067574 0.002528158 0.000512815 -0.001182694 0.001544001 -0.004752560 0.002416622 0.002655966 0.000895614 0.002351798 0.000598992 -0.000539536 -0.002292065 -0.004926539 -0.002372913 -0.000275157 0.008533483 0.002804698 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50057315704 -1012.50057338074 -0.000000223701 -1012.50057338019 0.000000000548 -1012.50057338435 -0.000000004161 -1012.50057338449 -0.000000000139 -1012.50057338448 0.000000000009 -1012.50057338 6 1.009392237197e+03 -4.562046111409e+03 1.467684459256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT48214.500S Tue Aug 1 19:39:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.039858 -0.450282 -0.521193 -0.404808 -0.868275 0.278604 0.280614 0.390010 0.391331 -0.648433 0.353667 -0.715918 0.366896 0.284006 0.349635 -0.672320 0.243744 -0.662647 0.377926 -0.708568 0.321380 -0.816417 0.412043 0.399355 -0.630914 0.358990 0.276539 -0.676846 0.375408 0.276613 -1.00000 -24.54066 -24.53666 -24.52927 -19.03061 -19.02311 -19.01809 -19.01681 -19.01395 -18.99804 -18.99706 -18.99320 -18.99259 -6.74999 -1.09002 -1.04957 -1.04361 -0.92516 -0.91452 -0.90981 -0.90337 -0.89764 -0.89407 -0.88454 -0.88308 -0.87088 -0.47245 -0.44633 -0.43418 -0.42706 -0.42039 -0.41776 -0.40908 -0.40520 -0.40371 -0.39878 -0.38958 -0.38645 -0.33608 -0.32958 -0.31914 -0.30788 -0.29944 -0.29790 -0.29625 -0.28860 -0.28302 -0.27871 -0.27706 -0.26498 -0.25994 -0.25799 -0.24707 -0.22960 -0.22209 -0.21719 -0.21492 -0.20559 -0.20106 -0.19418 -0.19010 -0.18383 0.08851 0.11872 0.12363 0.13069 0.14379 0.17420 0.18282 0.18556 0.19290 0.20726 0.21739 0.22483 0.23032 0.23451 0.23774 0.24070 0.25257 0.25314 0.26474 0.27222 0.27304 0.27779 0.28474 0.28722 0.29849 0.29942 0.30087 0.30978 0.31255 0.31763 0.32747 0.33539 0.33599 0.34041 0.34465 0.34888 0.35675 0.36100 0.36356 0.36780 0.37010 0.37552 0.37651 0.37877 0.38553 0.39002 0.39176 0.39473 0.39659 0.41078 0.41395 0.41679 0.42518 0.43002 0.44214 0.44580 0.46606 0.46873 0.48325 0.50169 0.51609 0.52723 0.53782 0.54428 0.56653 0.57108 0.59123 0.59549 0.60393 0.61992 0.62812 0.63490 0.64196 0.64304 0.64618 0.65033 0.66532 0.66869 0.67942 0.68599 0.69145 0.70050 0.71283 0.71480 0.72537 0.74052 0.75507 0.75810 0.76913 0.77526 0.79193 0.80703 0.83424 0.90369 1.03801 1.05727 1.06661 1.07547 1.07930 1.08607 1.09315 1.09805 1.10921 1.12334 1.12735 1.13112 1.13907 1.14545 1.15110 1.15708 1.16818 1.17231 1.17675 1.17947 1.18906 1.20735 1.21887 1.22383 1.24332 1.25348 1.27886 1.29612 1.30636 1.32862 1.36538 1.37968 1.38602 1.39845 1.40634 1.41292 1.42120 1.43082 1.44845 1.45451 1.46068 1.46679 1.47090 1.47874 1.49209 1.50257 1.50491 1.51065 1.52251 1.52863 1.53205 1.53903 1.55191 1.55681 1.56670 1.57204 1.57712 1.59633 1.60665 1.61841 1.62844 1.63085 1.64904 1.65947 1.67171 1.68150 1.69307 1.70225 1.71550 1.73579 1.77243 1.79274 1.79355 1.80468 1.81430 1.83703 1.85851 1.86279 1.88719 1.89623 1.90499 1.91995 1.95467 1.96032 2.09363 2.12432 2.19591 2.22387 2.23738 2.26559 2.27532 2.30038 2.30203 2.32013 2.32990 2.33762 2.37079 2.38981 2.39864 2.41560 2.45027 2.46537 2.47808 2.48394 2.52125 2.54445 2.55688 2.56898 2.72459 2.74169 2.76864 2.77261 2.78048 2.78502 2.81183 2.83111 2.85210 2.85903 2.85921 2.87859 2.89541 2.89861 2.91918 2.95162 3.16945 3.17636 3.20198 3.21496 3.22074 3.23283 3.23956 3.24056 3.24462 3.25072 3.25483 3.26373 3.26844 3.27164 3.27971 3.30064 3.32754 3.33052 3.33589 3.40180 3.45154 3.45832 3.46557 3.46865 3.47501 3.48727 3.50465 3.63425 3.77886 3.79626 3.80159 3.82897 3.84415 3.85215 3.86885 3.89301 3.90328 3.91789 3.92891 3.94014 3.95258 3.95980 3.98409 3.99746 4.01707 4.01981 4.02899 4.03612 4.04571 4.05238 4.06417 4.07138 4.07854 4.08967 4.19987 4.33405 4.34994 4.46321 4.76677 4.77350 5.07517 5.11912 5.13835 5.14917 5.16410 5.16620 5.21050 5.23682 5.28246 5.42763 5.47378 5.48512 5.50357 5.52103 5.55231 5.56474 5.58127 5.61402 5.67126 5.74086 5.76734 5.77047 5.77853 5.78978 5.81874 5.82355 5.86991 6.43976 6.45108 6.51356 6.52842 6.55452 6.57125 6.64304 6.74462 6.77666 14.66605 49.97369 50.01778 50.02323 50.02964 50.03920 50.04955 50.05751 50.06703 50.08073 66.94688 66.95726 66.97553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.068965 -0.447170 -0.546243 -0.400451 -0.869057 0.287164 0.280188 0.377726 0.373158 -0.633247 0.342280 -0.711933 0.365600 0.279323 0.345963 -0.683840 0.263738 -0.658744 0.364081 -0.692809 0.323228 -0.796497 0.416209 0.374229 -0.628659 0.353592 0.281673 -0.677056 0.361076 0.287512 -1.00000 -2.00308106e+00 -1.97095598e-01 -6.98086082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0913 -0.5010 -1.7744 5.4149 -122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029 -12.6893 2.2338 10.4555 -9.7765 6.8277 -1.4029 -84.0195 -22.9077 -14.9407 -33.6358 23.1264 -18.4693 -14.7253 -26.0542 0.4286 3.8597 -2921.1968 -1452.8966 -875.0341 -132.6268 116.9820 -112.0862 -29.7275 40.5391 4.0577 -669.5987 -667.0171 -345.5532 -31.1449 14.1609 -14.5308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5005734 3.361E-9 9.963E-6 -13.1319224,3.01138,10.1205424,3.1507395,1.2761778,-1.5019507 C01 [X(B1F3H17O9)] -1.7327811 0.5786323 -1.0959739 -0.000035890 0.000009458 0.000003608 0.000020894 0.000001631 -0.000000191 0.000000558 -0.000004398 -0.000008050 0.000005527 -0.000010698 -0.000002185 0.000014661 -0.000008091 0.000002186 -0.000003383 -0.000004685 -0.000000985 0.000004577 -0.000004024 0.000007785 0.000002840 0.000002516 -0.000019719 0.000003375 -0.000008421 -0.000004707 0.000012859 0.000001190 0.000007380 -0.000016844 -0.000008186 -0.000009382 -0.000003700 0.000007801 0.000016283 0.000002205 0.000009514 -0.000009183 -0.000001662 0.000008515 -0.000002043 0.000010161 -0.000011385 -0.000007684 -0.000015634 -0.000009299 0.000008304 0.000009159 0.000002547 -0.000000151 -0.000009021 -0.000005045 -0.000006669 -0.000005691 -0.000000760 0.000002949 -0.000005224 0.000011661 0.000004960 0.000008325 0.000006752 -0.000006225 -0.000014881 -0.000020310 0.000000064 0.000006618 0.000030349 0.000001463 0.000009668 0.000008055 0.000014700 0.000012210 -0.000013534 0.000007142 -0.000004268 0.000017489 -0.000007555 -0.000005590 0.000000245 -0.000002221 0.000005338 0.000006425 -0.000002477 -0.000008819 -0.000015708 0.000013698 0.000001631 0.000000396 -0.000001096 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7813,-1.2416,.2426;-2.1915,-1.3132,.0637;-.4986,-.4255,1.3841;-.275,-2.5334,.4849;-.1622,-.6192,-.9244;-.6738,-.8091,-1.7161;1.3076,-.0179,2.0802;-2.4888,1.8996,-1.8866;2.9502,-.0828,-1.0737;-3.3167,1.2563,-.5148;-2.8324,1.6883,.2241;3.017,1.5229,-.1203;2.8185,1.1197,.7505;-3.1187,.3148,-.3868;2.1935,1.968,-.3793;-1.9058,2.2975,-2.5817;-2.4222,3.0018,-2.9814;2.2718,.015,2.1528;2.536,-.8834,1.8617;2.6656,-.9611,-1.4032;1.6956,-.9038,-1.357;.2599,2.1232,-.7827;.1537,1.1479,-.8126;-.3047,2.4239,-1.5177;-1.5379,2.2296,1.3815;-.839,2.3908,.7146;-1.2873,1.3634,1.7339;2.6305,-2.4924,.9285;2.797,-2.0726,.0568;1.6949,-2.7379,.8831; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF18 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7813,-1.2416,.2426;-2.1915,-1.3132,.0637;-.4986,-.4255,1.3841;-.275,-2.5334,.4849;-.1622,-.6192,-.9244;-.6738,-.8091,-1.7161;1.3076,-.0179,2.0802;-2.4888,1.8996,-1.8866;2.9502,-.0828,-1.0737;-3.3167,1.2563,-.5148;-2.8324,1.6883,.2241;3.017,1.5229,-.1203;2.8185,1.1197,.7505;-3.1187,.3148,-.3868;2.1935,1.968,-.3793;-1.9058,2.2975,-2.5817;-2.4222,3.0018,-2.9814;2.2718,.015,2.1528;2.536,-.8834,1.8617;2.6656,-.9611,-1.4032;1.6956,-.9038,-1.357;.2599,2.1232,-.7827;.1537,1.1479,-.8126;-.3047,2.4239,-1.5177;-1.5379,2.2296,1.3815;-.839,2.3908,.7146;-1.2873,1.3634,1.7339;2.6305,-2.4924,.9285;2.797,-2.0726,.0568;1.6949,-2.7379,.8831; Optimization acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 15 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 21 23 18 10 16 12 20 11 14 25 13 15 18 22 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4233 1.4314 1.4085 1.4604 0.9615 1.9286 1.7985 0.9676 1.7266 0.9906 1.8685 0.9804 0.9835 0.9705 1.8188 0.98 0.9713 1.867 1.9813 0.9605 1.9265 0.9807 1.8624 0.9728 1.8396 0.9815 0.9743 1.8765 0.9794 0.9682 0.9818 0.9683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 21 12 8 8 11 9 9 13 12 8 8 17 7 7 13 9 9 21 15 15 15 23 23 24 16 11 11 26 22 19 19 29 20 1 1 1 1 1 1 5 5 5 5 5 5 9 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 6 21 23 21 23 23 20 11 14 14 13 15 15 22 17 24 24 13 19 19 21 29 29 23 24 26 24 26 26 22 26 27 27 25 29 30 30 28 108.9408 109.37 109.9368 108.3474 108.0908 112.0857 110.3771 121.6484 116.3298 107.3815 109.797 89.4131 162.1357 101.3695 111.6164 103.089 95.3113 103.1466 104.7004 156.5818 105.671 97.3529 128.942 104.8078 102.4164 103.8973 102.7496 104.7018 93.9665 91.9447 138.0092 114.8444 102.771 95.8943 102.6259 151.389 97.1007 98.6017 102.1476 159.68 94.8207 101.1565 103.3342 161.9771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 10 12 18 5 5 10 10 12 18 5 5 8 11 13 19 21 23 8 11 13 19 21 23 16 25 18 28 20 22 16 25 18 28 20 22 5 1 5 1 7 7 5 1 5 1 7 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.6202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.138 167.8123 163.8115 168.7814 183.256 187.2063 171.2157 173.0522 173.3773 182.7096 182.9397 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 1 6 6 6 21 21 21 11 11 14 14 20 20 12 12 8 8 14 14 9 9 15 15 9 13 12 12 12 8 17 7 7 13 13 9 21 15 23 26 15 23 24 11 27 19 30 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 18 18 18 18 20 20 22 22 22 22 22 22 25 25 28 28 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 16 16 12 12 20 20 25 25 25 25 18 18 18 18 15 15 22 22 22 24 24 28 28 28 28 29 29 24 24 24 26 26 26 26 26 29 29 6 21 23 6 21 23 6 21 23 9 29 9 29 9 29 15 24 26 15 24 26 15 24 26 17 24 17 24 13 15 21 29 26 27 26 27 7 19 7 19 22 22 23 24 26 22 22 29 30 29 30 28 28 16 16 16 25 25 25 22 22 20 20 -30.4916 -157.5976 95.4485 -149.2902 83.6038 -23.3501 91.3742 -35.7318 -142.6857 -101.7561 3.1329 127.544 -127.567 17.3013 122.1903 101.7263 -117.6834 -13.8016 -133.0923 7.498 111.3798 -24.5081 116.0822 -140.036 -102.8362 29.6983 149.398 -78.0674 44.7693 -61.6958 33.5814 -64.0438 -17.0243 -119.5475 95.6662 -6.8569 -84.6681 20.707 18.0678 123.4429 43.6121 -55.5688 -13.2093 -124.8222 84.1997 26.6307 143.66 96.6288 -7.0113 -9.0474 -112.6875 68.9598 -35.3344 146.0916 38.4041 -60.7262 -118.6093 -23.7106 80.818 -43.6471 56.7802 -47.6081 55.0742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00056 0.00061 0.00069 0.00087 0.00144 0.00203 0.00300 0.00352 0.00385 0.00474 0.00485 0.00544 0.00579 0.00671 0.00739 0.00772 0.00823 0.00879 0.00951 0.00972 0.01054 0.01137 0.01205 0.01273 0.01305 0.01342 0.01470 0.01510 0.01515 0.01698 0.01814 0.01854 0.01883 0.02040 0.02106 0.02360 0.02515 0.02684 0.02754 0.02822 0.02967 0.03100 0.03246 0.03523 0.04102 0.05155 0.05465 0.05991 0.06552 0.06848 0.07288 0.07750 0.08044 0.08362 0.08837 0.09490 0.13470 0.17181 0.19350 0.21039 0.26254 0.27891 0.29634 0.36630 0.38280 0.39478 0.42510 0.43626 0.44897 0.45240 0.46323 0.46751 0.47570 0.47964 0.48276 0.50160 0.51159 0.51309 0.51509 0.53936 0.54445 0.54644 0.65455 Angle between quadratic step and forces= 73.77 degrees. 1 2 0.00061983 0.00000064 0.00000086 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.68972 2.70487 2.66159 2.75979 1.81696 3.64453 3.39872 1.82842 3.26288 1.87195 3.53101 1.85268 1.85849 1.83404 3.43712 1.85187 1.83554 3.52806 3.74419 1.81500 3.64064 1.85325 3.51937 1.83831 3.47633 1.85481 1.84122 3.54600 1.85070 1.82957 1.85535 1.82988 1.90138 1.90887 1.91876 1.89102 1.88654 1.95626 1.92644 2.12317 2.03034 1.87416 1.91632 1.56055 2.82980 1.76923 1.94807 1.79924 1.66350 1.80025 1.82737 2.73287 1.84431 1.69913 2.25046 1.82924 1.78750 1.81335 1.79332 1.82739 1.64003 1.60474 2.40872 2.00441 1.79369 1.67367 1.79116 2.64224 1.69473 1.72092 1.78281 2.78694 1.65493 1.76551 1.80352 2.82703 3.06515 2.89965 2.92888 2.85905 2.94579 3.19842 3.26737 2.98828 3.02033 3.02600 3.18888 3.19290 -0.53218 -2.75060 1.66589 -2.60561 1.45916 -0.40754 1.59478 -0.62364 -2.49034 -1.77598 0.05468 2.22606 -2.22646 0.30196 2.13262 1.77546 -2.05396 -0.24088 -2.32290 0.13086 1.94394 -0.42775 2.02602 -2.44409 -1.79483 0.51833 2.60749 -1.36253 0.78137 -1.07680 0.58611 -1.11777 -0.29713 -2.08650 1.66969 -0.11968 -1.47774 0.36141 0.31534 2.15449 0.76117 -0.96986 -0.23055 -2.17856 1.46956 0.46479 2.50734 1.68649 -0.12237 -0.15791 -1.96677 1.20358 -0.61670 2.54978 0.67028 -1.05987 -2.07012 -0.41383 1.41054 -0.76178 0.99100 -0.83092 0.96123 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00007 0.00001 0.00001 -0.00017 0.00089 -0.00002 0.00022 -0.00005 0.00087 -0.00006 -0.00006 -0.00001 0.00067 -0.00004 -0.00003 0.00037 0.00078 -0.00000 0.00057 -0.00001 -0.00011 -0.00001 0.00080 -0.00008 -0.00003 0.00052 -0.00003 0.00001 -0.00007 0.00000 0.00002 -0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00011 0.00054 -0.00016 -0.00030 -0.00010 0.00011 -0.00051 0.00037 -0.00030 -0.00003 -0.00040 -0.00015 -0.00010 0.00013 0.00007 0.00023 -0.00081 0.00068 0.00003 0.00043 0.00001 0.00041 -0.00018 -0.00038 -0.00082 0.00123 -0.00004 0.00001 -0.00014 0.00003 0.00015 -0.00016 0.00005 -0.00068 -0.00014 -0.00002 -0.00000 -0.00018 -0.00037 -0.00039 0.00003 0.00027 0.00024 0.00028 0.00017 -0.00007 -0.00008 0.00005 -0.00068 -0.00013 0.00005 0.00011 -0.00031 0.00002 0.00007 -0.00034 0.00006 0.00011 -0.00030 -0.00050 -0.00012 -0.00037 0.00002 -0.00036 0.00003 0.00145 0.00036 0.00022 0.00109 0.00001 -0.00013 0.00078 -0.00030 -0.00044 0.00037 -0.00044 0.00037 -0.00044 0.00117 0.00140 -0.00145 -0.00137 0.00109 0.00104 0.00079 0.00075 -0.00064 -0.00031 -0.00088 -0.00055 0.00290 0.00339 -0.00300 -0.00210 -0.00305 0.00112 0.00099 0.00067 0.00068 -0.00013 -0.00012 -0.00098 -0.00100 -0.00193 -0.00079 -0.00075 0.00190 0.00166 0.00160 -0.00215 -0.00227 0.00158 0.00152 -0.00010 -0.00001 0.00007 0.00001 0.00001 -0.00017 0.00089 -0.00002 0.00022 -0.00005 0.00087 -0.00006 -0.00006 -0.00001 0.00067 -0.00004 -0.00003 0.00037 0.00078 -0.00000 0.00057 -0.00001 -0.00011 -0.00001 0.00080 -0.00008 -0.00003 0.00052 -0.00003 0.00001 -0.00007 0.00000 0.00002 -0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00011 0.00054 -0.00016 -0.00030 -0.00010 0.00011 -0.00051 0.00037 -0.00030 -0.00003 -0.00040 -0.00015 -0.00010 0.00013 0.00007 0.00023 -0.00081 0.00068 0.00003 0.00043 0.00001 0.00041 -0.00018 -0.00038 -0.00082 0.00123 -0.00004 0.00001 -0.00014 0.00003 0.00015 -0.00016 0.00005 -0.00068 -0.00014 -0.00002 -0.00000 -0.00018 -0.00037 -0.00039 0.00003 0.00026 0.00024 0.00028 0.00017 -0.00008 -0.00008 0.00005 -0.00068 -0.00013 0.00005 0.00011 -0.00031 0.00002 0.00007 -0.00034 0.00006 0.00011 -0.00030 -0.00050 -0.00012 -0.00037 0.00002 -0.00036 0.00003 0.00145 0.00036 0.00022 0.00109 0.00001 -0.00013 0.00078 -0.00030 -0.00044 0.00037 -0.00044 0.00037 -0.00044 0.00117 0.00140 -0.00145 -0.00137 0.00109 0.00104 0.00079 0.00075 -0.00064 -0.00031 -0.00088 -0.00055 0.00290 0.00339 -0.00300 -0.00210 -0.00306 0.00112 0.00099 0.00067 0.00068 -0.00013 -0.00012 -0.00098 -0.00100 -0.00193 -0.00079 -0.00075 0.00190 0.00166 0.00160 -0.00215 -0.00227 0.00158 0.00152 2.68962 2.70486 2.66166 2.75980 1.81698 3.64436 3.39961 1.82840 3.26310 1.87190 3.53188 1.85261 1.85843 1.83403 3.43779 1.85183 1.83552 3.52843 3.74497 1.81499 3.64121 1.85324 3.51926 1.83830 3.47713 1.85473 1.84119 3.54652 1.85067 1.82958 1.85528 1.82988 1.90139 1.90886 1.91880 1.89101 1.88653 1.95623 1.92634 2.12371 2.03018 1.87386 1.91622 1.56067 2.82929 1.76960 1.94778 1.79921 1.66310 1.80010 1.82727 2.73300 1.84437 1.69936 2.24965 1.82992 1.78753 1.81378 1.79333 1.82780 1.63985 1.60436 2.40789 2.00565 1.79366 1.67368 1.79102 2.64227 1.69487 1.72076 1.78286 2.78626 1.65479 1.76549 1.80352 2.82685 3.06478 2.89927 2.92891 2.85932 2.94604 3.19870 3.26754 2.98820 3.02025 3.02605 3.18821 3.19277 -0.53212 -2.75049 1.66559 -2.60559 1.45923 -0.40788 1.59484 -0.62352 -2.49064 -1.77648 0.05456 2.22570 -2.22644 0.30161 2.13265 1.77691 -2.05360 -0.24066 -2.32181 0.13088 1.94381 -0.42696 2.02572 -2.44453 -1.79447 0.51789 2.60786 -1.36297 0.78254 -1.07540 0.58466 -1.11914 -0.29604 -2.08545 1.67049 -0.11893 -1.47837 0.36110 0.31446 2.15393 0.76407 -0.96647 -0.23355 -2.18066 1.46651 0.46591 2.50833 1.68716 -0.12169 -0.15804 -1.96689 1.20259 -0.61770 2.54785 0.66949 -1.06062 -2.06823 -0.41217 1.41214 -0.76394 0.98873 -0.82933 0.96275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001767 0.000620 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.245118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 15 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 21 23 18 10 16 12 20 11 14 25 13 15 18 22 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4233 1.4314 1.4085 1.4604 0.9615 1.9286 1.7985 0.9676 1.7266 0.9906 1.8685 0.9804 0.9835 0.9705 1.8188 0.98 0.9713 1.867 1.9813 0.9605 1.9265 0.9807 1.8624 0.9728 1.8396 0.9815 0.9743 1.8765 0.9794 0.9682 0.9818 0.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 6 21 12 8 8 11 9 9 13 12 8 8 17 7 7 13 9 9 21 15 15 15 23 23 24 16 11 11 26 22 19 19 29 20 1 1 1 1 1 1 5 5 5 5 5 5 9 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 6 21 23 21 23 23 20 11 14 14 13 15 15 22 17 24 24 13 19 19 21 29 29 23 24 26 24 26 26 22 26 27 27 25 29 30 30 28 108.9408 109.37 109.9368 108.3474 108.0908 112.0857 110.3771 121.6484 116.3298 107.3815 109.797 89.4131 162.1357 101.3695 111.6164 103.089 95.3113 103.1466 104.7004 156.5818 105.671 97.3529 128.942 104.8078 102.4164 103.8973 102.7496 104.7018 93.9665 91.9447 138.0092 114.8444 102.771 95.8943 102.6259 151.389 97.1007 98.6017 102.1476 159.68 94.8207 101.1565 103.3342 161.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 10 12 18 5 5 10 10 12 18 5 8 11 13 19 21 23 8 11 13 19 21 16 25 18 28 20 22 16 25 18 28 20 5 1 5 1 7 7 5 1 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.138 167.8123 163.8115 168.7814 183.256 187.2063 171.2157 173.0522 173.3773 182.7096 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 4 4 4 1 1 6 6 23 23 1 1 1 6 6 6 21 21 21 11 11 14 14 20 20 12 12 8 8 14 14 9 9 15 15 9 13 12 12 12 8 17 7 7 13 13 9 21 15 23 26 15 23 24 11 27 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 16 16 18 18 18 18 20 20 22 22 22 22 22 22 25 25 28 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 16 16 12 12 20 20 25 25 25 25 18 18 18 18 15 15 22 22 22 24 24 28 28 28 28 29 29 24 24 24 26 26 26 26 26 29 6 21 23 6 21 23 6 21 23 9 29 9 29 9 29 15 24 26 15 24 26 15 24 26 17 24 17 24 13 15 21 29 26 27 26 27 7 19 7 19 22 22 23 24 26 22 22 29 30 29 30 28 28 16 16 16 25 25 25 22 22 20 -30.4916 -157.5976 95.4485 -149.2902 83.6038 -23.3501 91.3742 -35.7318 -142.6857 -101.7561 3.1329 127.544 -127.567 17.3013 122.1903 101.7263 -117.6834 -13.8016 -133.0923 7.498 111.3798 -24.5081 116.0822 -140.036 -102.8362 29.6983 149.398 -78.0674 44.7693 -61.6958 33.5814 -64.0438 -17.0243 -119.5475 95.6662 -6.8569 -84.6681 20.707 18.0678 123.4429 43.6121 -55.5688 -13.2093 -124.8222 84.1997 26.6307 143.66 96.6288 -7.0113 -9.0474 -112.6875 68.9598 -35.3344 146.0916 38.4041 -60.7262 -118.6093 -23.7106 80.818 -43.6471 56.7802 -47.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1072.5027928094 30 30 30 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) -0.0339512372 0.000000 1.423339 0.000000 1.431357 2.323201 0.000000 1.408451 2.310718 2.302542 0.000000 1.460419 2.361420 2.340905 2.379776 0.000000 2.008773 2.392735 3.128662 2.824304 0.961496 0.000000 3.039293 4.241167 1.978126 3.372988 3.398434 4.354664 0.000000 4.161367 3.770206 4.479346 5.493374 3.561381 3.265049 5.815922 0.000000 4.123061 5.407852 4.248785 4.340126 3.161795 3.751476 3.556563 5.845843 0.000000 3.638945 2.864117 3.791556 4.961214 3.692766 3.562881 5.453579 1.726640 6.432739 0.000000 3.576517 3.073307 3.355552 4.942734 3.711237 3.828899 4.847130 2.148957 6.185365 0.983473 0.000000 4.711843 5.933483 4.291748 5.259007 3.916936 4.648291 3.184093 5.794507 1.868530 6.351647 5.861850 0.000000 4.335014 5.611702 3.713815 4.794299 3.835842 4.690458 2.311946 5.977546 2.188774 6.265891 5.703768 0.979965 0.000000 2.877922 1.926969 3.247910 4.118168 3.146854 3.001332 5.078239 2.271099 6.120614 0.970535 1.530187 6.259228 6.098551 0.000000 4.420160 5.494613 4.010696 5.206053 3.541160 4.209560 3.282940 4.919415 2.293574 5.557640 5.069641 0.971328 1.544963 5.563498 0.000000 4.665461 4.485151 5.012165 5.949872 3.780669 3.452215 6.117149 0.990593 5.614316 2.710502 3.016986 5.558123 5.900025 3.196808 4.665100 0.000000 5.576159 5.286301 5.873981 6.874897 4.738142 4.379566 6.974884 1.554906 6.482007 3.151384 3.488428 6.321238 6.703344 3.799603 5.398506 0.960456 0.000000 3.814360 5.103912 2.908671 3.970198 3.974418 4.931926 0.967559 6.521705 3.298457 6.315769 5.707201 2.827737 1.866969 5.966356 3.198742 6.713988 7.570646 0.000000 3.708618 5.076092 3.105911 3.538273 3.887454 4.807108 1.518549 6.858859 3.070616 6.669373 6.173676 3.154357 2.307999 6.202196 3.642803 7.042091 7.945673 0.980699 0.000000 3.829949 5.085994 4.250648 3.831981 2.888340 3.357458 3.855900 5.914885 0.980394 6.441652 6.316256 2.817751 2.998610 6.009978 3.138683 5.736304 6.639352 3.708529 3.268356 0.000000 2.967837 4.158819 3.543575 3.151451 1.928601 2.398308 3.570688 5.064495 1.525925 5.522597 5.451719 3.027282 3.130038 5.060073 3.074280 4.971723 5.903239 3.673587 3.326655 0.972790 0.000000 3.668416 4.305157 3.430168 4.855592 2.778242 3.215721 3.725342 2.970485 3.491240 3.689896 3.280960 2.898484 3.147193 3.852490 1.981342 2.820753 3.577621 4.136408 4.605802 3.960507 3.399078 0.000000 2.774438 3.510683 2.779656 3.926731 1.798525 2.308796 3.325472 2.949842 3.066428 3.484897 3.206785 2.969614 3.089598 3.403546 2.240778 2.948336 3.843921 3.816241 4.117448 3.332615 2.623572 0.981523 0.000000 4.094140 4.475127 4.071465 5.346610 3.103632 3.260017 4.637502 2.276252 4.132193 3.382519 3.156592 3.714636 4.074378 3.694019 2.782930 1.926544 2.638194 5.090569 5.516170 4.504934 3.885956 0.974330 1.528237 0.000000 3.730806 3.836067 2.851267 5.008501 3.914756 4.424365 3.692683 3.419604 5.614040 2.776244 1.818845 4.847871 4.539641 3.048304 4.134189 3.980769 4.518073 4.473606 5.149567 5.966950 5.270008 2.815480 2.974173 3.156503 0.000000 3.663411 3.996586 2.914709 4.961712 3.493481 4.021771 3.503441 3.119254 4.865611 2.989625 2.169725 4.039689 3.872264 3.274127 3.251310 3.465892 4.066997 4.170105 4.840113 5.291753 4.644361 1.876461 2.205169 2.295582 0.979350 0.000000 3.044049 3.282018 1.986107 4.215444 3.501921 4.122935 2.959903 3.852243 5.284906 3.031000 2.184559 4.689428 4.228978 2.991840 4.116659 4.458656 5.119260 3.828944 4.436447 5.556122 4.857151 3.050337 2.933933 3.558535 0.968168 1.515100 0.000000 3.698017 5.038899 3.777711 2.939459 3.839498 4.554776 3.033106 7.309098 3.149194 7.176770 6.914997 4.167983 3.621339 6.531817 4.668718 7.472810 8.426365 2.813300 1.862371 2.789814 2.936261 5.463717 4.734761 6.226540 6.314914 5.994065 5.555642 0.000000 3.678201 5.045990 3.916068 3.135728 3.439759 4.097048 3.245651 6.891678 2.293623 6.984701 6.772112 3.606526 3.266807 6.394720 4.108624 6.940835 7.887934 3.004514 2.177085 1.839593 2.139626 4.974555 4.256070 5.684881 6.249374 5.794361 5.594653 0.981808 0.000000 2.963236 4.219687 3.226425 2.020139 3.347434 4.010876 2.996909 6.832445 3.529116 6.559338 6.365661 4.572669 4.020072 5.839812 4.897772 7.094043 8.051677 3.086009 2.259193 3.053937 2.895239 5.335247 4.511141 6.033819 5.947748 5.723000 5.141819 0.968329 1.529750 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0218,-1.552,-.1982;-1.1624,-2.3349,-.3014;.14,-1.0626,1.1417;1.1416,-2.36,-.4755;-.0615,-.4025,-1.0952;-.592,-.6183,-1.8675;1.6175,.0626,1.8227;-3.4833,.5701,-.9249;2.2291,1.7724,-1.2354;-3.5124,-.7664,.1679;-3.1373,-.3601,.9812;1.7308,2.8179,.2309;1.9823,2.1534,.9058;-2.8509,-1.436,-.0685;.7603,2.7874,.2045;-3.3678,1.3939,-1.4628;-4.2455,1.7751,-1.5451;2.4227,.5988,1.8412;3.0133,.1136,1.2268;2.3431,1.0119,-1.8434;1.5183,.5115,-1.7183;-1.0279,1.957,.0084;-.6425,1.1364,-.3678;-1.8304,2.0842,-.5293;-2.0367,.4641,2.1718;-1.7008,1.157,1.5666;-1.3123,-.1783,2.1681;3.6527,-.8514,-.2321;3.3662,-.1911,-.8998;2.9831,-1.5472,-.3045; 0.5921669 0.3730979 0.3132425 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= 388 RedAO= T EigKep= 1.84D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50057338448 -1012.50057338 1 1.009392239293e+03 -4.562046098334e+03 1.467684444084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.18% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.68D+01 1.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.52D+00 2.03D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.64D-02 1.65D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.30D-04 1.00D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.49D-07 3.79D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.78D-10 1.42D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.34D-13 3.26D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.60D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.574 -1.330 95.208 1.456 -0.248 91.158 115.308 -1.634 114.582 1.932 -0.048 110.927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17287.800S Tue Aug 1 20:15:07 2023 -24.54066 -24.53666 -24.52927 -19.03061 -19.02311 -19.01809 -19.01681 -19.01395 -18.99804 -18.99706 -18.99320 -18.99259 -6.74999 -1.09002 -1.04957 -1.04361 -0.92516 -0.91452 -0.90981 -0.90337 -0.89764 -0.89407 -0.88454 -0.88308 -0.87088 -0.47245 -0.44633 -0.43418 -0.42706 -0.42039 -0.41776 -0.40908 -0.40520 -0.40371 -0.39878 -0.38958 -0.38645 -0.33608 -0.32958 -0.31914 -0.30788 -0.29944 -0.29790 -0.29625 -0.28860 -0.28302 -0.27871 -0.27706 -0.26498 -0.25994 -0.25799 -0.24707 -0.22960 -0.22209 -0.21719 -0.21492 -0.20559 -0.20106 -0.19418 -0.19010 -0.18383 0.08851 0.11872 0.12363 0.13069 0.14379 0.17420 0.18282 0.18556 0.19290 0.20726 0.21739 0.22483 0.23032 0.23451 0.23774 0.24070 0.25257 0.25314 0.26474 0.27222 0.27304 0.27779 0.28474 0.28722 0.29849 0.29942 0.30087 0.30978 0.31255 0.31763 0.32747 0.33539 0.33599 0.34041 0.34465 0.34888 0.35675 0.36100 0.36356 0.36780 0.37010 0.37552 0.37651 0.37877 0.38553 0.39002 0.39176 0.39473 0.39659 0.41078 0.41395 0.41679 0.42518 0.43002 0.44214 0.44580 0.46606 0.46873 0.48325 0.50169 0.51609 0.52723 0.53782 0.54428 0.56653 0.57108 0.59123 0.59549 0.60393 0.61992 0.62812 0.63490 0.64196 0.64304 0.64618 0.65033 0.66532 0.66869 0.67942 0.68599 0.69145 0.70050 0.71283 0.71480 0.72537 0.74052 0.75507 0.75810 0.76913 0.77526 0.79193 0.80703 0.83424 0.90369 1.03801 1.05727 1.06661 1.07547 1.07930 1.08607 1.09315 1.09805 1.10921 1.12334 1.12735 1.13112 1.13907 1.14545 1.15110 1.15708 1.16818 1.17231 1.17675 1.17947 1.18906 1.20735 1.21887 1.22383 1.24332 1.25348 1.27886 1.29612 1.30636 1.32862 1.36538 1.37968 1.38602 1.39845 1.40634 1.41292 1.42120 1.43082 1.44845 1.45451 1.46068 1.46679 1.47090 1.47874 1.49209 1.50257 1.50491 1.51065 1.52251 1.52863 1.53205 1.53903 1.55191 1.55681 1.56670 1.57204 1.57712 1.59633 1.60665 1.61841 1.62844 1.63085 1.64904 1.65947 1.67171 1.68150 1.69307 1.70225 1.71550 1.73579 1.77243 1.79274 1.79355 1.80468 1.81430 1.83703 1.85851 1.86279 1.88719 1.89623 1.90499 1.91995 1.95467 1.96032 2.09363 2.12432 2.19591 2.22387 2.23738 2.26559 2.27532 2.30038 2.30203 2.32013 2.32990 2.33762 2.37079 2.38981 2.39864 2.41560 2.45027 2.46537 2.47808 2.48394 2.52125 2.54445 2.55688 2.56898 2.72459 2.74169 2.76864 2.77261 2.78048 2.78502 2.81183 2.83111 2.85210 2.85903 2.85921 2.87859 2.89541 2.89861 2.91918 2.95162 3.16945 3.17636 3.20198 3.21496 3.22074 3.23283 3.23956 3.24056 3.24462 3.25072 3.25483 3.26373 3.26844 3.27164 3.27971 3.30064 3.32754 3.33052 3.33589 3.40180 3.45154 3.45832 3.46557 3.46865 3.47501 3.48727 3.50465 3.63425 3.77886 3.79626 3.80159 3.82897 3.84415 3.85215 3.86885 3.89301 3.90328 3.91789 3.92891 3.94014 3.95258 3.95980 3.98409 3.99746 4.01707 4.01981 4.02899 4.03612 4.04571 4.05238 4.06417 4.07138 4.07854 4.08967 4.19987 4.33405 4.34994 4.46321 4.76677 4.77350 5.07517 5.11912 5.13835 5.14917 5.16410 5.16620 5.21050 5.23682 5.28246 5.42763 5.47378 5.48512 5.50357 5.52103 5.55231 5.56474 5.58127 5.61402 5.67126 5.74086 5.76734 5.77047 5.77853 5.78978 5.81874 5.82355 5.86991 6.43976 6.45108 6.51356 6.52842 6.55452 6.57125 6.64304 6.74462 6.77666 14.66605 49.97369 50.01778 50.02323 50.02964 50.03920 50.04955 50.05751 50.06703 50.08073 66.94688 66.95726 66.97553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.068965 -0.447170 -0.546243 -0.400451 -0.869057 0.287164 0.280188 0.377726 0.373158 -0.633247 0.342280 -0.711933 0.365600 0.279323 0.345963 -0.683840 0.263738 -0.658744 0.364081 -0.692809 0.323227 -0.796497 0.416209 0.374229 -0.628659 0.353592 0.281673 -0.677056 0.361076 0.287512 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.068965 -0.447170 -0.546243 -0.400451 -0.581892 -0.011644 -0.000370 -0.042375 -0.014475 0.003577 -0.006059 0.006605 -0.028468 -1.00000 -2.00308094e+00 -1.97095707e-01 -6.98086160e-01 1.01574363e+02 -1.32952238e+00 9.52079825e+01 1.45581251e+00 -2.47766231e-01 9.11575482e+01 -1.8326 -1.2693 -0.0007 -0.0007 0.0007 5.1702 28.6375 41.8634 49.2376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6241 41.8614 49.2358 58.9148 67.8929 73.0745 80.0832 86.1096 96.7324 115.6222 134.0263 136.6502 144.2458 150.2213 160.7993 192.4562 197.7462 213.5926 220.6489 226.3532 234.7491 238.1547 243.8166 245.9864 278.9131 310.6434 349.9182 387.1644 422.6209 445.7210 453.3576 473.5197 487.9641 491.3037 501.3155 514.3061 520.6659 552.1163 575.8334 580.7212 619.1559 632.1835 667.8759 684.9377 688.2531 703.3866 732.8671 746.4197 765.5613 797.1441 829.0423 851.0410 892.5412 924.3682 1018.8547 1035.3175 1048.0730 1063.5736 1162.7319 1666.1953 1704.2725 1707.1099 1712.7443 1722.0564 1725.8901 1729.1291 1734.5646 3302.3268 3446.0908 3456.4500 3489.5882 3517.5601 3530.7837 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1072.5027928094 30 30 30 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) -0.0339512372 0.000000 1.423339 0.000000 1.431357 2.323201 0.000000 1.408451 2.310718 2.302542 0.000000 1.460419 2.361420 2.340905 2.379776 0.000000 2.008773 2.392735 3.128662 2.824304 0.961496 0.000000 3.039293 4.241167 1.978126 3.372988 3.398434 4.354664 0.000000 4.161367 3.770206 4.479346 5.493374 3.561381 3.265049 5.815922 0.000000 4.123061 5.407852 4.248785 4.340126 3.161795 3.751476 3.556563 5.845843 0.000000 3.638945 2.864117 3.791556 4.961214 3.692766 3.562881 5.453579 1.726640 6.432739 0.000000 3.576517 3.073307 3.355552 4.942734 3.711237 3.828899 4.847130 2.148957 6.185365 0.983473 0.000000 4.711843 5.933483 4.291748 5.259007 3.916936 4.648291 3.184093 5.794507 1.868530 6.351647 5.861850 0.000000 4.335014 5.611702 3.713815 4.794299 3.835842 4.690458 2.311946 5.977546 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5.914885 0.980394 6.441652 6.316256 2.817751 2.998610 6.009978 3.138683 5.736304 6.639352 3.708529 3.268356 0.000000 2.967837 4.158819 3.543575 3.151451 1.928601 2.398308 3.570688 5.064495 1.525925 5.522597 5.451719 3.027282 3.130038 5.060073 3.074280 4.971723 5.903239 3.673587 3.326655 0.972790 0.000000 3.668416 4.305157 3.430168 4.855592 2.778242 3.215721 3.725342 2.970485 3.491240 3.689896 3.280960 2.898484 3.147193 3.852490 1.981342 2.820753 3.577621 4.136408 4.605802 3.960507 3.399078 0.000000 2.774438 3.510683 2.779656 3.926731 1.798525 2.308796 3.325472 2.949842 3.066428 3.484897 3.206785 2.969614 3.089598 3.403546 2.240778 2.948336 3.843921 3.816241 4.117448 3.332615 2.623572 0.981523 0.000000 4.094140 4.475127 4.071465 5.346610 3.103632 3.260017 4.637502 2.276252 4.132193 3.382519 3.156592 3.714636 4.074378 3.694019 2.782930 1.926544 2.638194 5.090569 5.516170 4.504934 3.885956 0.974330 1.528237 0.000000 3.730806 3.836067 2.851267 5.008501 3.914756 4.424365 3.692683 3.419604 5.614040 2.776244 1.818845 4.847871 4.539641 3.048304 4.134189 3.980769 4.518073 4.473606 5.149567 5.966950 5.270008 2.815480 2.974173 3.156503 0.000000 3.663411 3.996586 2.914709 4.961712 3.493481 4.021771 3.503441 3.119254 4.865611 2.989625 2.169725 4.039689 3.872264 3.274127 3.251310 3.465892 4.066997 4.170105 4.840113 5.291753 4.644361 1.876461 2.205169 2.295582 0.979350 0.000000 3.044049 3.282018 1.986107 4.215444 3.501921 4.122935 2.959903 3.852243 5.284906 3.031000 2.184559 4.689428 4.228978 2.991840 4.116659 4.458656 5.119260 3.828944 4.436447 5.556122 4.857151 3.050337 2.933933 3.558535 0.968168 1.515100 0.000000 3.698017 5.038899 3.777711 2.939459 3.839498 4.554776 3.033106 7.309098 3.149194 7.176770 6.914997 4.167983 3.621339 6.531817 4.668718 7.472810 8.426365 2.813300 1.862371 2.789814 2.936261 5.463717 4.734761 6.226540 6.314914 5.994065 5.555642 0.000000 3.678201 5.045990 3.916068 3.135728 3.439759 4.097048 3.245651 6.891678 2.293623 6.984701 6.772112 3.606526 3.266807 6.394720 4.108624 6.940835 7.887934 3.004514 2.177085 1.839593 2.139626 4.974555 4.256070 5.684881 6.249374 5.794361 5.594653 0.981808 0.000000 2.963236 4.219687 3.226425 2.020139 3.347434 4.010876 2.996909 6.832445 3.529116 6.559338 6.365661 4.572669 4.020072 5.839812 4.897772 7.094043 8.051677 3.086009 2.259193 3.053937 2.895239 5.335247 4.511141 6.033819 5.947748 5.723000 5.141819 0.968329 1.529750 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0218,-1.552,-.1982;-1.1624,-2.3349,-.3014;.14,-1.0626,1.1417;1.1416,-2.36,-.4755;-.0615,-.4025,-1.0952;-.592,-.6183,-1.8675;1.6175,.0626,1.8227;-3.4833,.5701,-.9249;2.2291,1.7724,-1.2354;-3.5124,-.7664,.1679;-3.1373,-.3601,.9812;1.7308,2.8179,.2309;1.9823,2.1534,.9058;-2.8509,-1.436,-.0685;.7603,2.7874,.2045;-3.3678,1.3939,-1.4628;-4.2455,1.7751,-1.5451;2.4227,.5988,1.8412;3.0133,.1136,1.2268;2.3431,1.0119,-1.8434;1.5183,.5115,-1.7183;-1.0279,1.957,.0084;-.6425,1.1364,-.3678;-1.8304,2.0842,-.5293;-2.0367,.4641,2.1718;-1.7008,1.157,1.5666;-1.3123,-.1783,2.1681;3.6527,-.8514,-.2321;3.3662,-.1911,-.8998;2.9831,-1.5472,-.3045; 0.5921669 0.3730979 0.3132425 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= 388 RedAO= T EigKep= 1.84D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50057338446 -1012.50057338 1 1.009392237050e+03 -4.562046100915e+03 1.467684448909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT156.900S Tue Aug 1 20:15:28 2023 -24.54066 -24.53666 -24.52927 -19.03061 -19.02311 -19.01808 -19.01681 -19.01395 -18.99804 -18.99706 -18.99320 -18.99259 -6.74999 -1.09002 -1.04957 -1.04361 -0.92516 -0.91452 -0.90981 -0.90337 -0.89764 -0.89407 -0.88454 -0.88308 -0.87088 -0.47245 -0.44633 -0.43418 -0.42706 -0.42039 -0.41776 -0.40908 -0.40520 -0.40371 -0.39878 -0.38958 -0.38645 -0.33608 -0.32958 -0.31914 -0.30788 -0.29944 -0.29790 -0.29625 -0.28860 -0.28302 -0.27871 -0.27706 -0.26498 -0.25994 -0.25799 -0.24707 -0.22960 -0.22209 -0.21719 -0.21492 -0.20559 -0.20106 -0.19418 -0.19010 -0.18383 0.08851 0.11872 0.12363 0.13069 0.14379 0.17420 0.18282 0.18556 0.19290 0.20726 0.21739 0.22483 0.23032 0.23451 0.23774 0.24070 0.25257 0.25314 0.26474 0.27222 0.27304 0.27779 0.28474 0.28722 0.29849 0.29942 0.30087 0.30978 0.31255 0.31763 0.32747 0.33539 0.33599 0.34041 0.34465 0.34888 0.35675 0.36100 0.36356 0.36780 0.37010 0.37552 0.37651 0.37877 0.38553 0.39002 0.39176 0.39473 0.39659 0.41078 0.41395 0.41679 0.42518 0.43002 0.44214 0.44580 0.46606 0.46873 0.48325 0.50169 0.51609 0.52723 0.53782 0.54428 0.56653 0.57108 0.59123 0.59549 0.60393 0.61992 0.62812 0.63490 0.64196 0.64304 0.64618 0.65033 0.66532 0.66869 0.67942 0.68599 0.69145 0.70050 0.71283 0.71480 0.72537 0.74052 0.75507 0.75810 0.76913 0.77526 0.79193 0.80703 0.83424 0.90369 1.03801 1.05727 1.06661 1.07547 1.07930 1.08607 1.09315 1.09805 1.10921 1.12334 1.12735 1.13112 1.13907 1.14545 1.15110 1.15708 1.16818 1.17231 1.17675 1.17947 1.18906 1.20735 1.21887 1.22383 1.24332 1.25348 1.27886 1.29612 1.30636 1.32862 1.36538 1.37968 1.38602 1.39845 1.40634 1.41292 1.42120 1.43082 1.44845 1.45451 1.46068 1.46679 1.47090 1.47874 1.49209 1.50257 1.50491 1.51065 1.52251 1.52863 1.53205 1.53903 1.55191 1.55681 1.56670 1.57204 1.57712 1.59633 1.60665 1.61841 1.62844 1.63085 1.64904 1.65947 1.67171 1.68150 1.69307 1.70225 1.71550 1.73579 1.77243 1.79274 1.79355 1.80468 1.81430 1.83703 1.85851 1.86279 1.88719 1.89623 1.90499 1.91995 1.95467 1.96032 2.09363 2.12432 2.19591 2.22387 2.23738 2.26559 2.27532 2.30038 2.30203 2.32013 2.32990 2.33762 2.37079 2.38981 2.39864 2.41560 2.45027 2.46537 2.47808 2.48394 2.52125 2.54445 2.55688 2.56898 2.72459 2.74169 2.76864 2.77261 2.78048 2.78502 2.81183 2.83111 2.85210 2.85903 2.85921 2.87859 2.89541 2.89861 2.91918 2.95162 3.16945 3.17636 3.20198 3.21496 3.22074 3.23283 3.23956 3.24056 3.24462 3.25072 3.25483 3.26373 3.26844 3.27164 3.27971 3.30064 3.32754 3.33052 3.33589 3.40180 3.45154 3.45832 3.46557 3.46865 3.47501 3.48727 3.50465 3.63425 3.77886 3.79626 3.80159 3.82897 3.84415 3.85215 3.86885 3.89301 3.90328 3.91789 3.92891 3.94014 3.95258 3.95980 3.98409 3.99746 4.01707 4.01981 4.02899 4.03612 4.04571 4.05238 4.06417 4.07138 4.07854 4.08967 4.19987 4.33405 4.34994 4.46321 4.76677 4.77350 5.07517 5.11912 5.13835 5.14917 5.16410 5.16620 5.21050 5.23682 5.28246 5.42763 5.47378 5.48512 5.50357 5.52103 5.55231 5.56474 5.58127 5.61402 5.67126 5.74086 5.76734 5.77047 5.77853 5.78978 5.81874 5.82355 5.86991 6.43976 6.45108 6.51356 6.52842 6.55452 6.57125 6.64304 6.74462 6.77666 14.66605 49.97369 50.01778 50.02323 50.02964 50.03920 50.04955 50.05751 50.06703 50.08073 66.94688 66.95726 66.97553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.068965 -0.447170 -0.546243 -0.400451 -0.869057 0.287164 0.280188 0.377726 0.373158 -0.633247 0.342280 -0.711933 0.365600 0.279323 0.345963 -0.683840 0.263738 -0.658744 0.364081 -0.692809 0.323228 -0.796497 0.416209 0.374229 -0.628659 0.353592 0.281673 -0.677056 0.361076 0.287512 -1.00000 -5.0913 -0.5010 -1.7744 5.4149 -122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029 -12.6893 2.2338 10.4555 -9.7765 6.8277 -1.4029 -84.0195 -22.9077 -14.9407 -33.6358 23.1264 -18.4693 -14.7253 -26.0542 0.4286 3.8597 -2921.1969 -1452.8966 -875.0341 -132.6268 116.9820 -112.0862 -29.7275 40.5391 4.0577 -669.5987 -667.0172 -345.5532 -31.1449 14.1609 -14.5308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5005734 RMSD=1.756e-09 Dipole=-1.7327811,0.5786325,-1.0959739 Quadrupole=-13.1319219,3.0113797,10.1205422,3.1507396,1.2761776,-1.5019508 PG=C01 [X(B1F3H17O9)] 0 -0.7812825474 -1.2416342811 0.2426360039 0 -2.1915129471 -1.3132126364 0.0636910849 0 -0.4986162192 -0.4255112353 1.3840503738 0 -0.2749800663 -2.533412424 0.4849176992 0 -0.1621767872 -0.6191722419 -0.924442458 0 -0.6737853051 -0.8090807887 -1.716065232 0 1.3075537206 -0.017902463 2.0801737725 0 -2.4888279921 1.8996223755 -1.8866295585 0 2.9502083366 -0.0827570153 -1.0736521636 0 -3.3167461649 1.2562987686 -0.5147799904 0 -2.8323527428 1.6882529894 0.2241359786 0 3.0170315188 1.5228806465 -0.1203081168 0 2.8185396981 1.1196541971 0.7505195236 0 -3.118731076 0.3148421725 -0.3867674491 0 2.1934675414 1.9680204961 -0.3792904749 0 -1.9058140526 2.2974622661 -2.5816784259 0 -2.422177647 3.0017745529 -2.9814134845 0 2.271821364 0.0150017723 2.1528090319 0 2.535996536 -0.8834466842 1.8616518328 0 2.6656042582 -0.9611452728 -1.4032087742 0 1.6956047403 -0.9037980458 -1.3570372073 0 0.2598525169 2.1231701787 -0.7827454298 0 0.1537044808 1.1478621807 -0.8126424432 0 -0.3047165699 2.4238974763 -1.517690105 0 -1.5378616213 2.229613272 1.3814683069 0 -0.8389676163 2.3907879284 0.714612434 0 -1.2872762558 1.3634029374 1.7339396704 0 2.630521942 -2.4924168695 0.9285366143 0 2.797008421 -2.0725694963 0.056781558 0 1.6949330578 -2.7379227976 0.8831401034 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7813,-1.2416,.2426;-2.1915,-1.3132,.0637;-.4986,-.4255,1.3841;-.275,-2.5334,.4849;-.1622,-.6192,-.9244;-.6738,-.8091,-1.7161;1.3076,-.0179,2.0802;-2.4888,1.8996,-1.8866;2.9502,-.0828,-1.0737;-3.3167,1.2563,-.5148;-2.8324,1.6883,.2241;3.017,1.5229,-.1203;2.8185,1.1197,.7505;-3.1187,.3148,-.3868;2.1935,1.968,-.3793;-1.9058,2.2975,-2.5817;-2.4222,3.0018,-2.9814;2.2718,.015,2.1528;2.536,-.8834,1.8617;2.6656,-.9611,-1.4032;1.6956,-.9038,-1.357;.2599,2.1232,-.7827;.1537,1.1479,-.8126;-.3047,2.4239,-1.5177;-1.5379,2.2296,1.3815;-.839,2.3908,.7146;-1.2873,1.3634,1.7339;2.6305,-2.4924,.9285;2.797,-2.0726,.0568;1.6949,-2.7379,.8831; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1072.5027928094 30 30 30 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) -0.0339512372 0.000000 1.423339 0.000000 1.431357 2.323201 0.000000 1.408451 2.310718 2.302542 0.000000 1.460419 2.361420 2.340905 2.379776 0.000000 2.008773 2.392735 3.128662 2.824304 0.961496 0.000000 3.039293 4.241167 1.978126 3.372988 3.398434 4.354664 0.000000 4.161367 3.770206 4.479346 5.493374 3.561381 3.265049 5.815922 0.000000 4.123061 5.407852 4.248785 4.340126 3.161795 3.751476 3.556563 5.845843 0.000000 3.638945 2.864117 3.791556 4.961214 3.692766 3.562881 5.453579 1.726640 6.432739 0.000000 3.576517 3.073307 3.355552 4.942734 3.711237 3.828899 4.847130 2.148957 6.185365 0.983473 0.000000 4.711843 5.933483 4.291748 5.259007 3.916936 4.648291 3.184093 5.794507 1.868530 6.351647 5.861850 0.000000 4.335014 5.611702 3.713815 4.794299 3.835842 4.690458 2.311946 5.977546 2.188774 6.265891 5.703768 0.979965 0.000000 2.877922 1.926969 3.247910 4.118168 3.146854 3.001332 5.078239 2.271099 6.120614 0.970535 1.530187 6.259228 6.098551 0.000000 4.420160 5.494613 4.010696 5.206053 3.541160 4.209560 3.282940 4.919415 2.293574 5.557640 5.069641 0.971328 1.544963 5.563498 0.000000 4.665461 4.485151 5.012165 5.949872 3.780669 3.452215 6.117149 0.990593 5.614316 2.710502 3.016986 5.558123 5.900025 3.196808 4.665100 0.000000 5.576159 5.286301 5.873981 6.874897 4.738142 4.379566 6.974884 1.554906 6.482007 3.151384 3.488428 6.321238 6.703344 3.799603 5.398506 0.960456 0.000000 3.814360 5.103912 2.908671 3.970198 3.974418 4.931926 0.967559 6.521705 3.298457 6.315769 5.707201 2.827737 1.866969 5.966356 3.198742 6.713988 7.570646 0.000000 3.708618 5.076092 3.105911 3.538273 3.887454 4.807108 1.518549 6.858859 3.070616 6.669373 6.173676 3.154357 2.307999 6.202196 3.642803 7.042091 7.945673 0.980699 0.000000 3.829949 5.085994 4.250648 3.831981 2.888340 3.357458 3.855900 5.914885 0.980394 6.441652 6.316256 2.817751 2.998610 6.009978 3.138683 5.736304 6.639352 3.708529 3.268356 0.000000 2.967837 4.158819 3.543575 3.151451 1.928601 2.398308 3.570688 5.064495 1.525925 5.522597 5.451719 3.027282 3.130038 5.060073 3.074280 4.971723 5.903239 3.673587 3.326655 0.972790 0.000000 3.668416 4.305157 3.430168 4.855592 2.778242 3.215721 3.725342 2.970485 3.491240 3.689896 3.280960 2.898484 3.147193 3.852490 1.981342 2.820753 3.577621 4.136408 4.605802 3.960507 3.399078 0.000000 2.774438 3.510683 2.779656 3.926731 1.798525 2.308796 3.325472 2.949842 3.066428 3.484897 3.206785 2.969614 3.089598 3.403546 2.240778 2.948336 3.843921 3.816241 4.117448 3.332615 2.623572 0.981523 0.000000 4.094140 4.475127 4.071465 5.346610 3.103632 3.260017 4.637502 2.276252 4.132193 3.382519 3.156592 3.714636 4.074378 3.694019 2.782930 1.926544 2.638194 5.090569 5.516170 4.504934 3.885956 0.974330 1.528237 0.000000 3.730806 3.836067 2.851267 5.008501 3.914756 4.424365 3.692683 3.419604 5.614040 2.776244 1.818845 4.847871 4.539641 3.048304 4.134189 3.980769 4.518073 4.473606 5.149567 5.966950 5.270008 2.815480 2.974173 3.156503 0.000000 3.663411 3.996586 2.914709 4.961712 3.493481 4.021771 3.503441 3.119254 4.865611 2.989625 2.169725 4.039689 3.872264 3.274127 3.251310 3.465892 4.066997 4.170105 4.840113 5.291753 4.644361 1.876461 2.205169 2.295582 0.979350 0.000000 3.044049 3.282018 1.986107 4.215444 3.501921 4.122935 2.959903 3.852243 5.284906 3.031000 2.184559 4.689428 4.228978 2.991840 4.116659 4.458656 5.119260 3.828944 4.436447 5.556122 4.857151 3.050337 2.933933 3.558535 0.968168 1.515100 0.000000 3.698017 5.038899 3.777711 2.939459 3.839498 4.554776 3.033106 7.309098 3.149194 7.176770 6.914997 4.167983 3.621339 6.531817 4.668718 7.472810 8.426365 2.813300 1.862371 2.789814 2.936261 5.463717 4.734761 6.226540 6.314914 5.994065 5.555642 0.000000 3.678201 5.045990 3.916068 3.135728 3.439759 4.097048 3.245651 6.891678 2.293623 6.984701 6.772112 3.606526 3.266807 6.394720 4.108624 6.940835 7.887934 3.004514 2.177085 1.839593 2.139626 4.974555 4.256070 5.684881 6.249374 5.794361 5.594653 0.981808 0.000000 2.963236 4.219687 3.226425 2.020139 3.347434 4.010876 2.996909 6.832445 3.529116 6.559338 6.365661 4.572669 4.020072 5.839812 4.897772 7.094043 8.051677 3.086009 2.259193 3.053937 2.895239 5.335247 4.511141 6.033819 5.947748 5.723000 5.141819 0.968329 1.529750 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0218,-1.552,-.1982;-1.1624,-2.3349,-.3014;.14,-1.0626,1.1417;1.1416,-2.36,-.4755;-.0615,-.4025,-1.0952;-.592,-.6183,-1.8675;1.6175,.0626,1.8227;-3.4833,.5701,-.9249;2.2291,1.7724,-1.2354;-3.5124,-.7664,.1679;-3.1373,-.3601,.9812;1.7308,2.8179,.2309;1.9823,2.1534,.9058;-2.8509,-1.436,-.0685;.7603,2.7874,.2045;-3.3678,1.3939,-1.4628;-4.2455,1.7751,-1.5451;2.4227,.5988,1.8412;3.0133,.1136,1.2268;2.3431,1.0119,-1.8434;1.5183,.5115,-1.7183;-1.0279,1.957,.0084;-.6425,1.1364,-.3678;-1.8304,2.0842,-.5293;-2.0367,.4641,2.1718;-1.7008,1.157,1.5666;-1.3123,-.1783,2.1681;3.6527,-.8514,-.2321;3.3662,-.1911,-.8998;2.9831,-1.5472,-.3045; 0.5921669 0.3730979 0.3132425 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= 388 RedAO= T EigKep= 1.84D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50057338446 -1012.50057338 1 1.009392237050e+03 -4.562046100915e+03 1.467684448909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4880S Tue Aug 1 20:27:03 2023 -24.54066 -24.53666 -24.52927 -19.03061 -19.02311 -19.01808 -19.01681 -19.01395 -18.99804 -18.99706 -18.99320 -18.99259 -6.74999 -1.09002 -1.04957 -1.04361 -0.92516 -0.91452 -0.90981 -0.90337 -0.89764 -0.89407 -0.88454 -0.88308 -0.87088 -0.47245 -0.44633 -0.43418 -0.42706 -0.42039 -0.41776 -0.40908 -0.40520 -0.40371 -0.39878 -0.38958 -0.38645 -0.33608 -0.32958 -0.31914 -0.30788 -0.29944 -0.29790 -0.29625 -0.28860 -0.28302 -0.27871 -0.27706 -0.26498 -0.25994 -0.25799 -0.24707 -0.22960 -0.22209 -0.21719 -0.21492 -0.20559 -0.20106 -0.19418 -0.19010 -0.18383 0.08851 0.11872 0.12363 0.13069 0.14379 0.17420 0.18282 0.18556 0.19290 0.20726 0.21739 0.22483 0.23032 0.23451 0.23774 0.24070 0.25257 0.25314 0.26474 0.27222 0.27304 0.27779 0.28474 0.28722 0.29849 0.29942 0.30087 0.30978 0.31255 0.31763 0.32747 0.33539 0.33599 0.34041 0.34465 0.34888 0.35675 0.36100 0.36356 0.36780 0.37010 0.37552 0.37651 0.37877 0.38553 0.39002 0.39176 0.39473 0.39659 0.41078 0.41395 0.41679 0.42518 0.43002 0.44214 0.44580 0.46606 0.46873 0.48325 0.50169 0.51609 0.52723 0.53782 0.54428 0.56653 0.57108 0.59123 0.59549 0.60393 0.61992 0.62812 0.63490 0.64196 0.64304 0.64618 0.65033 0.66532 0.66869 0.67942 0.68599 0.69145 0.70050 0.71283 0.71480 0.72537 0.74052 0.75507 0.75810 0.76913 0.77526 0.79193 0.80703 0.83424 0.90369 1.03801 1.05727 1.06661 1.07547 1.07930 1.08607 1.09315 1.09805 1.10921 1.12334 1.12735 1.13112 1.13907 1.14545 1.15110 1.15708 1.16818 1.17231 1.17675 1.17947 1.18906 1.20735 1.21887 1.22383 1.24332 1.25348 1.27886 1.29612 1.30636 1.32862 1.36538 1.37968 1.38602 1.39845 1.40634 1.41292 1.42120 1.43082 1.44845 1.45451 1.46068 1.46679 1.47090 1.47874 1.49209 1.50257 1.50491 1.51065 1.52251 1.52863 1.53205 1.53903 1.55191 1.55681 1.56670 1.57204 1.57712 1.59633 1.60665 1.61841 1.62844 1.63085 1.64904 1.65947 1.67171 1.68150 1.69307 1.70225 1.71550 1.73579 1.77243 1.79274 1.79355 1.80468 1.81430 1.83703 1.85851 1.86279 1.88719 1.89623 1.90499 1.91995 1.95467 1.96032 2.09363 2.12432 2.19591 2.22387 2.23738 2.26559 2.27532 2.30038 2.30203 2.32013 2.32990 2.33762 2.37079 2.38981 2.39864 2.41560 2.45027 2.46537 2.47808 2.48394 2.52125 2.54445 2.55688 2.56898 2.72459 2.74169 2.76864 2.77261 2.78048 2.78502 2.81183 2.83111 2.85210 2.85903 2.85921 2.87859 2.89541 2.89861 2.91918 2.95162 3.16945 3.17636 3.20198 3.21496 3.22074 3.23283 3.23956 3.24056 3.24462 3.25072 3.25483 3.26373 3.26844 3.27164 3.27971 3.30064 3.32754 3.33052 3.33589 3.40180 3.45154 3.45832 3.46557 3.46865 3.47501 3.48727 3.50465 3.63425 3.77886 3.79626 3.80159 3.82897 3.84415 3.85215 3.86885 3.89301 3.90328 3.91789 3.92891 3.94014 3.95258 3.95980 3.98409 3.99746 4.01707 4.01981 4.02899 4.03612 4.04571 4.05238 4.06417 4.07138 4.07854 4.08967 4.19987 4.33405 4.34994 4.46321 4.76677 4.77350 5.07517 5.11912 5.13835 5.14917 5.16410 5.16620 5.21050 5.23682 5.28246 5.42763 5.47378 5.48512 5.50357 5.52103 5.55231 5.56474 5.58127 5.61402 5.67126 5.74086 5.76734 5.77047 5.77853 5.78978 5.81874 5.82355 5.86991 6.43976 6.45108 6.51356 6.52842 6.55452 6.57125 6.64304 6.74462 6.77666 14.66605 49.97369 50.01778 50.02323 50.02964 50.03920 50.04955 50.05751 50.06703 50.08073 66.94688 66.95726 66.97553 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.068965 -0.447170 -0.546243 -0.400451 -0.869057 0.287164 0.280188 0.377726 0.373158 -0.633247 0.342280 -0.711933 0.365600 0.279323 0.345963 -0.683840 0.263738 -0.658744 0.364081 -0.692809 0.323228 -0.796497 0.416209 0.374229 -0.628659 0.353592 0.281673 -0.677056 0.361076 0.287512 -1.00000 -5.0913 -0.5010 -1.7744 5.4149 -122.4831 -107.5600 -99.3382 -9.7765 6.8277 -1.4029 -12.6893 2.2338 10.4555 -9.7765 6.8277 -1.4029 -84.0195 -22.9077 -14.9407 -33.6358 23.1264 -18.4693 -14.7253 -26.0542 0.4286 3.8597 -2921.1969 -1452.8966 -875.0341 -132.6268 116.9820 -112.0862 -29.7275 40.5391 4.0577 -669.5987 -667.0172 -345.5532 -31.1449 14.1609 -14.5308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5005734 RMSD=1.756e-09 Dipole=-1.7327811,0.5786325,-1.0959739 Quadrupole=-13.1319219,3.0113797,10.1205422,3.1507396,1.2761776,-1.5019508 PG=C01 [X(B1F3H17O9)] 0 -0.7812825474 -1.2416342811 0.2426360039 0 -2.1915129471 -1.3132126364 0.0636910849 0 -0.4986162192 -0.4255112353 1.3840503738 0 -0.2749800663 -2.533412424 0.4849176992 0 -0.1621767872 -0.6191722419 -0.924442458 0 -0.6737853051 -0.8090807887 -1.716065232 0 1.3075537206 -0.017902463 2.0801737725 0 -2.4888279921 1.8996223755 -1.8866295585 0 2.9502083366 -0.0827570153 -1.0736521636 0 -3.3167461649 1.2562987686 -0.5147799904 0 -2.8323527428 1.6882529894 0.2241359786 0 3.0170315188 1.5228806465 -0.1203081168 0 2.8185396981 1.1196541971 0.7505195236 0 -3.118731076 0.3148421725 -0.3867674491 0 2.1934675414 1.9680204961 -0.3792904749 0 -1.9058140526 2.2974622661 -2.5816784259 0 -2.422177647 3.0017745529 -2.9814134845 0 2.271821364 0.0150017723 2.1528090319 0 2.535996536 -0.8834466842 1.8616518328 0 2.6656042582 -0.9611452728 -1.4032087742 0 1.6956047403 -0.9037980458 -1.3570372073 0 0.2598525169 2.1231701787 -0.7827454298 0 0.1537044808 1.1478621807 -0.8126424432 0 -0.3047165699 2.4238974763 -1.517690105 0 -1.5378616213 2.229613272 1.3814683069 0 -0.8389676163 2.3907879284 0.714612434 0 -1.2872762558 1.3634029374 1.7339396704 0 2.630521942 -2.4924168695 0.9285366143 0 2.797008421 -2.0725694963 0.056781558 0 1.6949330578 -2.7379227976 0.8831401034 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7813,-1.2416,.2426;-2.1915,-1.3132,.0637;-.4986,-.4255,1.3841;-.275,-2.5334,.4849;-.1622,-.6192,-.9244;-.6738,-.8091,-1.7161;1.3076,-.0179,2.0802;-2.4888,1.8996,-1.8866;2.9502,-.0828,-1.0737;-3.3167,1.2563,-.5148;-2.8324,1.6883,.2241;3.017,1.5229,-.1203;2.8185,1.1197,.7505;-3.1187,.3148,-.3868;2.1935,1.968,-.3793;-1.9058,2.2975,-2.5817;-2.4222,3.0018,-2.9814;2.2718,.015,2.1528;2.536,-.8834,1.8617;2.6656,-.9611,-1.4032;1.6956,-.9038,-1.357;.2599,2.1232,-.7827;.1537,1.1479,-.8126;-.3047,2.4239,-1.5177;-1.5379,2.2296,1.3815;-.839,2.3908,.7146;-1.2873,1.3634,1.7339;2.6305,-2.4924,.9285;2.797,-2.0726,.0568;1.6949,-2.7379,.8831; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1072.5027928094 30 30 30 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) -0.0339512372 0.000000 1.423339 0.000000 1.431357 2.323201 0.000000 1.408451 2.310718 2.302542 0.000000 1.460419 2.361420 2.340905 2.379776 0.000000 2.008773 2.392735 3.128662 2.824304 0.961496 0.000000 3.039293 4.241167 1.978126 3.372988 3.398434 4.354664 0.000000 4.161367 3.770206 4.479346 5.493374 3.561381 3.265049 5.815922 0.000000 4.123061 5.407852 4.248785 4.340126 3.161795 3.751476 3.556563 5.845843 0.000000 3.638945 2.864117 3.791556 4.961214 3.692766 3.562881 5.453579 1.726640 6.432739 0.000000 3.576517 3.073307 3.355552 4.942734 3.711237 3.828899 4.847130 2.148957 6.185365 0.983473 0.000000 4.711843 5.933483 4.291748 5.259007 3.916936 4.648291 3.184093 5.794507 1.868530 6.351647 5.861850 0.000000 4.335014 5.611702 3.713815 4.794299 3.835842 4.690458 2.311946 5.977546 2.188774 6.265891 5.703768 0.979965 0.000000 2.877922 1.926969 3.247910 4.118168 3.146854 3.001332 5.078239 2.271099 6.120614 0.970535 1.530187 6.259228 6.098551 0.000000 4.420160 5.494613 4.010696 5.206053 3.541160 4.209560 3.282940 4.919415 2.293574 5.557640 5.069641 0.971328 1.544963 5.563498 0.000000 4.665461 4.485151 5.012165 5.949872 3.780669 3.452215 6.117149 0.990593 5.614316 2.710502 3.016986 5.558123 5.900025 3.196808 4.665100 0.000000 5.576159 5.286301 5.873981 6.874897 4.738142 4.379566 6.974884 1.554906 6.482007 3.151384 3.488428 6.321238 6.703344 3.799603 5.398506 0.960456 0.000000 3.814360 5.103912 2.908671 3.970198 3.974418 4.931926 0.967559 6.521705 3.298457 6.315769 5.707201 2.827737 1.866969 5.966356 3.198742 6.713988 7.570646 0.000000 3.708618 5.076092 3.105911 3.538273 3.887454 4.807108 1.518549 6.858859 3.070616 6.669373 6.173676 3.154357 2.307999 6.202196 3.642803 7.042091 7.945673 0.980699 0.000000 3.829949 5.085994 4.250648 3.831981 2.888340 3.357458 3.855900 5.914885 0.980394 6.441652 6.316256 2.817751 2.998610 6.009978 3.138683 5.736304 6.639352 3.708529 3.268356 0.000000 2.967837 4.158819 3.543575 3.151451 1.928601 2.398308 3.570688 5.064495 1.525925 5.522597 5.451719 3.027282 3.130038 5.060073 3.074280 4.971723 5.903239 3.673587 3.326655 0.972790 0.000000 3.668416 4.305157 3.430168 4.855592 2.778242 3.215721 3.725342 2.970485 3.491240 3.689896 3.280960 2.898484 3.147193 3.852490 1.981342 2.820753 3.577621 4.136408 4.605802 3.960507 3.399078 0.000000 2.774438 3.510683 2.779656 3.926731 1.798525 2.308796 3.325472 2.949842 3.066428 3.484897 3.206785 2.969614 3.089598 3.403546 2.240778 2.948336 3.843921 3.816241 4.117448 3.332615 2.623572 0.981523 0.000000 4.094140 4.475127 4.071465 5.346610 3.103632 3.260017 4.637502 2.276252 4.132193 3.382519 3.156592 3.714636 4.074378 3.694019 2.782930 1.926544 2.638194 5.090569 5.516170 4.504934 3.885956 0.974330 1.528237 0.000000 3.730806 3.836067 2.851267 5.008501 3.914756 4.424365 3.692683 3.419604 5.614040 2.776244 1.818845 4.847871 4.539641 3.048304 4.134189 3.980769 4.518073 4.473606 5.149567 5.966950 5.270008 2.815480 2.974173 3.156503 0.000000 3.663411 3.996586 2.914709 4.961712 3.493481 4.021771 3.503441 3.119254 4.865611 2.989625 2.169725 4.039689 3.872264 3.274127 3.251310 3.465892 4.066997 4.170105 4.840113 5.291753 4.644361 1.876461 2.205169 2.295582 0.979350 0.000000 3.044049 3.282018 1.986107 4.215444 3.501921 4.122935 2.959903 3.852243 5.284906 3.031000 2.184559 4.689428 4.228978 2.991840 4.116659 4.458656 5.119260 3.828944 4.436447 5.556122 4.857151 3.050337 2.933933 3.558535 0.968168 1.515100 0.000000 3.698017 5.038899 3.777711 2.939459 3.839498 4.554776 3.033106 7.309098 3.149194 7.176770 6.914997 4.167983 3.621339 6.531817 4.668718 7.472810 8.426365 2.813300 1.862371 2.789814 2.936261 5.463717 4.734761 6.226540 6.314914 5.994065 5.555642 0.000000 3.678201 5.045990 3.916068 3.135728 3.439759 4.097048 3.245651 6.891678 2.293623 6.984701 6.772112 3.606526 3.266807 6.394720 4.108624 6.940835 7.887934 3.004514 2.177085 1.839593 2.139626 4.974555 4.256070 5.684881 6.249374 5.794361 5.594653 0.981808 0.000000 2.963236 4.219687 3.226425 2.020139 3.347434 4.010876 2.996909 6.832445 3.529116 6.559338 6.365661 4.572669 4.020072 5.839812 4.897772 7.094043 8.051677 3.086009 2.259193 3.053937 2.895239 5.335247 4.511141 6.033819 5.947748 5.723000 5.141819 0.968329 1.529750 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0218,-1.552,-.1982;-1.1624,-2.3349,-.3014;.14,-1.0626,1.1417;1.1416,-2.36,-.4755;-.0615,-.4025,-1.0952;-.592,-.6183,-1.8675;1.6175,.0626,1.8227;-3.4833,.5701,-.9249;2.2291,1.7724,-1.2354;-3.5124,-.7664,.1679;-3.1373,-.3601,.9812;1.7308,2.8179,.2309;1.9823,2.1534,.9058;-2.8509,-1.436,-.0685;.7603,2.7874,.2045;-3.3678,1.3939,-1.4628;-4.2455,1.7751,-1.5451;2.4227,.5988,1.8412;3.0133,.1136,1.2268;2.3431,1.0119,-1.8434;1.5183,.5115,-1.7183;-1.0279,1.957,.0084;-.6425,1.1364,-.3678;-1.8304,2.0842,-.5293;-2.0367,.4641,2.1718;-1.7008,1.157,1.5666;-1.3123,-.1783,2.1681;3.6527,-.8514,-.2321;3.3662,-.1911,-.8998;2.9831,-1.5472,-.3045; 0.5921669 0.3730979 0.3132425 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= 660 RedAO= T EigKep= 3.92D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50722809128 -1012.55018256698 -0.042954475698 -1012.55043493148 -0.000252364508 -1012.55082783926 -0.000392907772 -1012.55085431595 -0.000026476696 -1012.55085567366 -0.000001357705 -1012.55085577853 -0.000000104878 -1012.55085579805 -0.000000019514 -1012.55085579834 -0.000000000289 -1012.55085579833 0.000000000009 -1012.55085580 10 1.009235690329e+03 -4.562425167958e+03 1.468169780259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.41439 5.41819 5.42084 5.43109 5.44241 5.44469 5.45110 5.45526 5.45927 5.48321 5.49570 5.50734 5.52652 5.53055 5.54618 5.55624 5.55894 5.56320 5.57520 5.58735 5.59425 5.60682 5.60965 5.62697 5.65646 5.69436 5.70108 5.70640 5.71638 5.72501 5.72732 5.73442 5.74418 5.75481 5.76163 5.77323 5.79105 5.80328 5.80997 5.82502 5.83489 5.85794 5.88903 5.91181 5.91825 5.93295 5.93897 5.95848 5.97926 5.99039 5.99224 6.00565 6.07376 6.21114 6.58196 6.61927 6.64381 6.65613 6.70583 6.74458 6.76410 6.76805 6.77346 6.77690 6.79035 6.83001 6.86876 6.87264 6.90075 6.97376 6.98627 7.01756 7.03772 7.05269 7.09044 7.10046 7.11642 7.12260 7.12852 7.13527 7.14206 7.15689 7.18590 7.18700 7.19651 7.20920 7.22169 7.23038 7.23209 7.24305 7.25078 7.25988 7.36028 7.46821 7.48704 7.50593 7.55789 7.57484 7.78227 8.17015 8.18294 14.44538 14.48463 14.48738 14.49045 14.49553 14.49865 14.49913 14.50104 14.50692 14.50956 14.51241 14.51841 14.52221 14.52426 14.53754 14.54699 14.55856 14.56554 14.57318 14.57606 14.58187 14.58387 14.59608 14.61979 14.62568 14.65139 14.69848 14.75542 14.76626 14.78050 14.79581 14.80363 14.80563 14.81664 14.82114 14.83456 15.10828 15.16892 15.19426 15.20742 15.21361 15.21615 15.21941 15.22334 15.22679 16.12147 19.46542 19.47770 19.48233 19.50078 19.51609 19.52112 19.52741 19.54459 19.58190 19.60526 19.64679 19.69351 19.72685 19.75704 19.76794 50.10057 50.15402 50.15559 50.16124 50.16803 50.17273 50.18534 50.18881 50.29712 67.10406 67.18733 67.19306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.311091 -0.540569 -0.506340 -0.517905 -0.909110 0.248843 0.296860 0.458033 0.357017 -0.666067 0.352607 -0.683763 0.352130 0.288059 0.317059 -0.703620 0.223413 -0.651582 0.341362 -0.724618 0.362937 -0.776633 0.472690 0.329765 -0.626252 0.336375 0.275882 -0.652225 0.351227 0.283335 -1.00000 -4.7997 -0.3438 -1.6745 5.0950 -120.6357 -106.3744 -98.2685 -9.1489 6.4910 -1.4247 -12.2095 2.0518 10.1577 -9.1489 6.4910 -1.4247 -77.4081 -20.8498 -14.3462 -31.8636 23.0148 -16.9470 -14.3855 -24.6586 0.4370 3.3608 -2882.4429 -1436.9081 -864.4722 -124.4694 110.6168 -105.4037 -29.7373 37.1879 3.6422 -663.3313 -657.4025 -344.3704 -30.4507 14.2348 -13.5814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5508558 RMSD=3.175e-09 Dipole=-1.6057122,0.585149,-1.0476 Quadrupole=-12.4714085,2.7013356,9.7700729,3.044754,1.1437705,-1.3553298 PG=C01 [X(B1F3H17O9)] 0 -0.7812825474 -1.2416342811 0.2426360039 0 -2.1915129471 -1.3132126364 0.0636910849 0 -0.4986162192 -0.4255112353 1.3840503738 0 -0.2749800663 -2.533412424 0.4849176992 0 -0.1621767872 -0.6191722419 -0.924442458 0 -0.6737853051 -0.8090807887 -1.716065232 0 1.3075537206 -0.017902463 2.0801737725 0 -2.4888279921 1.8996223755 -1.8866295585 0 2.9502083366 -0.0827570153 -1.0736521636 0 -3.3167461649 1.2562987686 -0.5147799904 0 -2.8323527428 1.6882529894 0.2241359786 0 3.0170315188 1.5228806465 -0.1203081168 0 2.8185396981 1.1196541971 0.7505195236 0 -3.118731076 0.3148421725 -0.3867674491 0 2.1934675414 1.9680204961 -0.3792904749 0 -1.9058140526 2.2974622661 -2.5816784259 0 -2.422177647 3.0017745529 -2.9814134845 0 2.271821364 0.0150017723 2.1528090319 0 2.535996536 -0.8834466842 1.8616518328 0 2.6656042582 -0.9611452728 -1.4032087742 0 1.6956047403 -0.9037980458 -1.3570372073 0 0.2598525169 2.1231701787 -0.7827454298 0 0.1537044808 1.1478621807 -0.8126424432 0 -0.3047165699 2.4238974763 -1.517690105 0 -1.5378616213 2.229613272 1.3814683069 0 -0.8389676163 2.3907879284 0.714612434 0 -1.2872762558 1.3634029374 1.7339396704 0 2.630521942 -2.4924168695 0.9285366143 0 2.797008421 -2.0725694963 0.056781558 0 1.6949330578 -2.7379227976 0.8831401034