Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF56 water EM64L-G16RevC.01 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.9231,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6323,-2.345,1.0887; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142172/Gau-32661.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142172/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 basicity/ CONF56 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4244 1.3974 1.3959 1.4591 1.7115 1.3926 0.9643 0.9846 1.0649 0.9653 0.9659 0.9655 0.9694 1.0419 1.0406 1.0415 1.4724 1.4652 1.4695 0.9651 0.9655 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.7906 108.8108 106.4464 109.0651 112.2368 111.3818 115.9794 126.0547 113.7317 111.1134 107.873 108.3354 107.5297 105.0154 106.5216 108.7302 105.3354 104.6128 107.9768 108.4188 104.6762 105.9495 106.3629 104.5952 108.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.4385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2554 175.7897 177.7626 178.8338 186.3745 180.9693 178.8582 178.7729 181.1227 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -71.1727 47.5389 167.6805 26.3066 170.0879 -92.6093 51.1719 144.7721 -71.4467 56.6745 -55.0738 -126.9659 -11.0472 88.0465 -156.0347 -115.7433 -3.878 0.5828 112.4482 -27.0141 83.6008 85.7274 -163.6576 23.2546 135.1037 -89.265 22.5841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 667.0588603056 23 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= 298 RedAO= T EigKep= 1.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 75 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00105 0.00118 0.00317 0.00513 0.00869 0.01076 0.01566 0.02404 0.02546 0.03106 0.03283 0.03475 0.03763 0.03967 0.04586 0.04941 0.05043 0.05324 0.06004 0.06224 0.06642 0.07104 0.07293 0.08539 0.09240 0.09479 0.10614 0.11390 0.11581 0.12134 0.12349 0.12988 0.13392 0.13875 0.15298 0.16007 0.16449 0.16595 0.17514 0.19662 0.23147 0.27052 0.34929 0.37758 0.38594 0.39687 0.41745 0.42775 0.43591 0.45371 0.49338 0.53288 0.53860 0.54262 0.54463 0.54655 0.55214 0.55489 0.57122 0.78897 1.13438 1.67792 -9.37188800e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.70246 2.69008 2.67857 2.73658 3.61488 2.71562 1.82610 1.84862 1.99846 1.82727 1.84144 1.84156 1.83396 1.94859 1.96356 1.96616 2.83744 2.88244 2.82673 1.82836 1.83554 1.82719 1.88914 1.90231 1.87593 1.88731 1.95499 1.95270 2.11796 1.98838 1.96238 1.92267 1.90752 1.84796 1.89502 1.81788 1.82276 1.87145 1.74374 1.83467 1.91313 1.95299 1.84194 1.76331 1.78362 1.84577 1.94588 2.58726 3.03815 2.98701 2.98006 3.01382 3.45835 3.10596 3.14393 3.10876 3.19911 -1.03810 1.01072 3.13031 1.00257 -3.07736 -1.07035 1.13291 3.09031 -0.98962 1.17035 -0.69938 -2.31725 -0.29218 1.75568 -2.50244 -2.18926 -0.24734 -0.16086 1.78107 -0.81123 1.08635 1.07673 2.97431 0.57442 2.52535 -1.31816 0.63277 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00002 -0.00006 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00026 0.00003 0.00000 0.00004 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00007 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00006 0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00002 -0.00002 0.00004 -0.00009 0.00004 0.00005 0.00026 0.00001 0.00006 -0.00017 -0.00005 -0.00016 0.00012 0.00007 0.00002 -0.00012 -0.00024 -0.00013 0.00005 0.00004 -0.00000 0.00011 -0.00003 -0.00002 0.00003 0.00015 0.00007 0.00021 0.00013 0.00021 0.00013 -0.00030 -0.00034 -0.00030 -0.00024 -0.00027 -0.00021 -0.00008 0.00004 -0.00010 0.00002 0.00072 0.00074 0.00072 0.00075 0.00017 -0.00007 0.00020 -0.00004 0.00002 0.00006 -0.00010 0.00005 -0.00016 -0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00007 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00000 0.00003 -0.00011 0.00003 -0.00017 -0.00004 -0.00012 -0.00005 -0.00014 -0.00009 -0.00008 0.00001 -0.00003 0.00006 -0.00009 0.00002 -0.00012 -0.00014 -0.00001 -0.00008 -0.00012 0.00001 0.00010 0.00041 -0.00007 -0.00016 0.00005 -0.00012 -0.00030 0.00009 0.00002 0.00003 0.00039 0.00021 0.00027 0.00032 0.00010 -0.00011 0.00012 -0.00009 0.00014 -0.00007 0.00005 -0.00002 0.00018 -0.00006 0.00039 0.00015 0.00006 -0.00005 -0.00019 -0.00030 0.00017 0.00009 0.00012 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00010 -0.00015 0.00007 -0.00042 0.00002 0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00003 -0.00004 -0.00003 0.00007 -0.00005 0.00004 -0.00002 -0.00004 -0.00001 0.00001 0.00005 0.00001 0.00003 -0.00014 0.00005 -0.00022 -0.00010 -0.00010 -0.00009 -0.00016 -0.00007 -0.00004 0.00003 -0.00005 0.00010 -0.00018 0.00005 -0.00006 0.00012 -0.00000 -0.00002 -0.00029 -0.00004 -0.00006 0.00053 -0.00000 -0.00014 -0.00007 -0.00036 -0.00043 0.00014 0.00005 0.00003 0.00051 0.00018 0.00025 0.00035 0.00025 -0.00004 0.00033 0.00003 0.00035 0.00005 -0.00025 -0.00035 -0.00011 -0.00031 0.00013 -0.00007 -0.00003 -0.00001 -0.00029 -0.00028 0.00089 0.00084 0.00084 0.00080 0.00016 -0.00006 0.00018 -0.00003 2.70248 2.69018 2.67842 2.73664 3.61446 2.71563 1.82611 1.84869 1.99847 1.82726 1.84142 1.84156 1.83397 1.94856 1.96353 1.96613 2.83751 2.88239 2.82677 1.82834 1.83550 1.82718 1.88914 1.90236 1.87594 1.88734 1.95485 1.95276 2.11774 1.98828 1.96228 1.92258 1.90736 1.84789 1.89497 1.81791 1.82271 1.87155 1.74357 1.83472 1.91306 1.95311 1.84193 1.76328 1.78333 1.84573 1.94581 2.58779 3.03815 2.98687 2.97999 3.01346 3.45792 3.10610 3.14398 3.10879 3.19962 -1.03791 1.01097 3.13066 1.00282 -3.07740 -1.07002 1.13294 3.09066 -0.98956 1.17010 -0.69973 -2.31736 -0.29249 1.75581 -2.50251 -2.18929 -0.24735 -0.16115 1.78079 -0.81034 1.08719 1.07757 2.97510 0.57458 2.52529 -1.31797 0.63274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000016 0.001254 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.163713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4301 1.4235 1.4174 1.4481 1.9129 1.437 0.9663 0.9782 1.0575 0.967 0.9744 0.9745 0.9705 1.0312 1.0391 1.0404 1.5015 1.5253 1.4958 0.9675 0.9713 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2395 108.9941 107.4828 108.1346 112.0126 111.8817 121.3504 113.9259 112.4362 110.1607 109.2926 105.8803 108.5765 104.1567 104.4364 107.2261 99.9091 105.1186 109.6141 111.8983 105.5351 101.0301 102.1938 105.7546 111.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 148.239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0732 171.143 170.7446 172.6792 198.1488 177.9582 180.134 178.1189 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -59.4786 57.9099 179.3534 57.443 -176.3196 -61.3264 64.911 177.0618 -56.7008 67.0562 -40.0715 -132.7684 -16.7407 100.5931 -143.3793 -125.4354 -14.1713 -9.2164 102.0478 -46.48 62.2431 61.6922 170.4153 32.9118 144.6918 -75.5248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201155354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2647,-.9002,.6056;.2333,.0546,-.4509;.3611,-.2213,1.8231;-.923,-1.6334,.5852;1.4213,-1.7541,.3564;-1.2036,.9744,-.5877;2.5693,-1.3948,-.3452;2.9905,.942,-2.9685;-1.1964,1.6318,2.3239;-3.3866,-1.1596,-.3355;3.4436,-1.1326,-.8938;3.5801,-1.8074,-1.5764;-2.0553,1.4439,-.4344;-1.9904,1.8097,.5376;3.2673,-.2272,-1.3784;-2.8031,.7199,-.4701;-1.8051,2.2667,1.9249;-1.3116,3.0959,1.9019;2.9803,1.0629,-2.0109;2.0598,1.2631,-1.7994;-3.832,-.3272,-.5377;-4.4436,-.1937,.1971;1.6324,-2.345,1.0887; 0.000000 1.424373 0.000000 1.397367 2.294278 0.000000 1.395946 2.293419 2.275000 0.000000 1.459091 2.309673 2.371656 2.358554 0.000000 2.663395 1.711466 3.112843 2.873085 3.902009 0.000000 2.541688 2.751249 3.309901 3.622046 1.392618 4.461699 0.000000 4.857730 3.837680 5.588048 5.880173 4.559187 4.822760 3.538311 0.000000 3.390883 3.497251 2.471891 3.709326 4.710318 2.984881 5.519534 6.783393 0.000000 3.779499 3.819807 4.425506 2.672264 4.893637 3.063190 5.960564 7.212233 4.434081 0.000000 3.522480 3.451388 4.208840 4.637437 2.457466 5.111689 1.064932 2.968769 6.286893 6.853030 0.000000 4.071374 3.991878 4.943132 4.998097 2.898131 5.621305 1.645476 3.137607 7.060784 7.105928 0.969440 0.000000 3.458125 2.677277 3.702465 3.433808 4.789473 0.984570 5.427114 5.668595 2.895055 2.925806 6.089942 6.605486 0.000000 3.526085 3.000314 3.362563 3.604987 4.936863 1.607176 5.642636 6.152570 1.962915 3.395307 6.343053 6.970091 1.040567 0.000000 3.661203 3.185083 4.323818 4.836451 2.957764 4.696512 1.708154 1.993032 6.089874 6.799302 1.041925 1.622928 5.658020 5.955050 0.000000 3.632273 3.108493 4.019587 3.191600 4.964840 1.623957 5.775063 6.313253 3.349545 1.972617 6.529427 6.953918 1.041470 1.692167 6.210620 0.000000 4.006741 3.833119 3.300448 4.217069 5.388567 2.888786 6.139744 6.978357 0.965883 4.398866 6.859291 7.606435 2.511177 1.472374 6.546778 3.020680 0.000000 4.487047 4.143874 3.715837 4.924467 5.777479 3.272708 6.346504 6.846028 1.527997 5.236444 6.950442 7.750450 2.956460 1.994122 6.539845 3.673704 0.965133 0.000000 4.251345 3.316052 4.817540 5.407865 3.996213 4.420163 2.997259 0.965256 6.046338 6.948627 2.506508 2.964240 5.290316 5.635594 1.465178 5.994971 6.311859 6.153354 0.000000 3.699463 2.571954 4.267472 4.792991 3.762784 3.492973 3.072280 1.528441 5.266829 6.138032 2.911106 3.433504 4.339299 4.707845 1.963766 5.070502 5.460275 5.331506 0.965495 0.000000 4.291641 4.084053 4.813183 3.380671 5.516558 2.933450 6.492598 7.352905 4.355768 0.965536 7.328700 7.629475 2.510761 3.018892 7.149536 1.469525 4.111068 4.901135 7.106997 6.231660 0.000000 4.778442 4.728024 5.072424 3.823241 6.070955 3.532418 7.135646 8.159378 4.289526 1.527659 8.017423 8.374261 2.963854 3.185519 7.870187 1.992706 4.000066 4.851477 7.846504 6.957126 0.965281 0.000000 2.047280 3.175830 2.581825 2.699998 0.964310 4.676627 1.958763 5.395293 5.034115 5.350041 2.946311 3.344444 5.502200 5.539784 3.639236 5.612226 5.812364 6.239497 4.799737 4.641315 6.047785 6.506885 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2998,-.9485,.3364;.3295,.3029,-.3434;-.0671,-.7293,1.6668;-.6537,-1.7678,-.2704;1.6395,-1.5143,.219;-1.1907,1.03,-.6423;2.8208,-.7961,.0508;3.3723,2.3404,-1.4913;-2.067,.6287,2.1827;-2.8446,-1.3078,-1.7296;3.7264,-.2547,-.0935;4.1759,-.6277,-.8672;-2.1348,1.3091,-.6304;-2.4005,1.3188,.3756;3.4852,.734,-.3171;-2.672,.5573,-1.1109;-2.6781,1.2835,1.8212;-2.3888,2.1224,2.2006;3.0931,2.1182,-.5944;2.1284,2.1184,-.6314;-3.3951,-.518,-1.804;-4.187,-.7243,-1.2921;1.7818,-2.2926,.7703; 1.0722039 0.4575641 0.4266813 -24.65638 -24.64334 -24.64155 -19.18787 -19.18630 -19.16038 -19.15989 -19.15939 -19.13380 -6.85767 -1.20729 -1.16458 -1.15633 -1.09248 -1.09125 -1.05072 -1.04807 -1.04336 -1.01930 -0.59665 -0.58825 -0.58521 -0.58414 -0.57127 -0.55925 -0.55863 -0.55831 -0.53435 -0.50702 -0.50505 -0.45454 -0.44983 -0.43069 -0.42882 -0.42266 -0.42111 -0.41601 -0.40766 -0.39541 -0.39420 -0.37332 -0.36641 -0.35635 -0.35481 -0.35290 -0.33337 -0.01045 0.00927 0.01934 0.02350 0.06205 0.06418 0.07153 0.09026 0.10438 0.11436 0.11819 0.12909 0.13269 0.13851 0.14066 0.14646 0.15013 0.16210 0.16774 0.17126 0.17499 0.17996 0.18564 0.19465 0.19804 0.19985 0.21182 0.21342 0.21835 0.23026 0.23329 0.24584 0.25407 0.26457 0.27076 0.27285 0.27959 0.28081 0.28938 0.30051 0.30683 0.32114 0.32409 0.33414 0.34485 0.35069 0.36858 0.38214 0.38993 0.40374 0.41750 0.42513 0.43566 0.46009 0.46521 0.47406 0.47834 0.48771 0.49682 0.51108 0.52233 0.52797 0.53443 0.54133 0.54867 0.56182 0.58274 0.60229 0.61137 0.61881 0.63925 0.65923 0.67878 0.75615 0.88501 0.89886 0.92324 0.92480 0.93657 0.95080 0.95365 0.96910 0.97471 0.99123 1.00427 1.01118 1.01660 1.02648 1.03911 1.04749 1.06435 1.07238 1.09946 1.14760 1.16567 1.20144 1.22172 1.23024 1.24993 1.26368 1.28714 1.31237 1.31613 1.33872 1.34158 1.35706 1.36631 1.38041 1.40396 1.40436 1.42736 1.43382 1.43959 1.45386 1.46201 1.46889 1.47849 1.49005 1.49994 1.50997 1.54690 1.55403 1.58020 1.59233 1.62338 1.62627 1.63240 1.64243 1.67129 1.69622 1.73017 1.74627 1.81179 1.82157 1.83548 1.86835 1.90000 1.94671 1.95593 1.97493 1.98042 1.99102 2.02419 2.02581 2.03497 2.05679 2.08089 2.13938 2.19801 2.24868 2.27085 2.29939 2.31497 2.33426 2.36546 2.40211 2.46654 2.56643 2.58229 2.58649 2.59543 2.61256 2.61761 2.65337 2.66310 2.73542 2.77023 2.79709 2.81869 2.86155 3.08696 3.09212 3.12864 3.13764 3.14547 3.15653 3.18311 3.18588 3.24975 3.26390 3.27052 3.28067 3.28185 3.29299 3.29855 3.30224 3.47219 3.50220 3.52725 3.62749 3.64059 3.67957 3.77088 3.79317 3.80437 3.80964 3.81783 3.83089 3.83854 3.84902 3.86087 3.86425 3.87894 3.87942 3.88871 3.90714 3.92504 3.96097 3.97976 4.10146 4.22976 4.26224 4.38979 4.64464 4.66768 4.93283 4.93548 4.95939 5.01356 5.07795 5.14642 5.26451 5.32311 5.36378 5.39520 5.53168 5.57838 5.58443 5.58636 5.68145 5.69450 5.79077 5.85687 6.28914 6.31526 6.38791 6.40550 6.42555 6.48211 6.56153 6.58127 6.64161 14.56212 49.84102 49.84567 49.87164 49.88306 49.89599 49.92671 66.82621 66.83493 66.84369 1-A. 2.6859 3.1367 -2.7785 4.9773 -3.6400 -44.9575 -51.8180 -0.8955 -16.4747 1.0577 29.8318 -11.4857 -18.3461 -0.8955 -16.4747 1.0577 44.7703 10.9841 10.4886 8.0616 -25.4200 -69.5525 18.4773 20.1993 4.4271 -40.9671 -1212.6136 -544.0420 -434.4146 64.8862 -182.8816 -35.6239 -9.3469 -101.7696 24.2436 -326.3635 -355.7342 -110.8336 -10.7112 -58.0671 13.7581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; 0.000000 1.430082 0.000000 1.423531 2.312126 0.000000 1.417438 2.318138 2.300356 0.000000 1.448135 2.320891 2.380936 2.374074 0.000000 2.924190 1.912911 3.239619 3.235961 4.155818 0.000000 2.418704 2.777040 2.894857 3.668238 1.437043 4.599283 0.000000 4.328569 3.425524 4.378643 5.616005 4.482517 4.021573 3.582204 0.000000 2.941324 3.008555 1.864012 3.702021 4.040616 2.913619 4.172177 4.064950 0.000000 2.857630 3.184656 3.162058 1.870105 4.141241 2.903094 5.274461 6.369172 3.731349 0.000000 3.304458 3.401953 3.538406 4.638040 2.490948 5.073394 1.057538 3.084084 4.465991 6.131484 0.000000 3.959840 3.905103 4.406827 5.217065 2.989314 5.607331 1.654817 3.333498 5.345450 6.770894 0.970489 0.000000 3.518663 2.761540 3.528309 3.663248 4.867400 0.978248 5.348579 4.643358 2.812523 2.851958 5.810479 6.421972 0.000000 3.475467 2.907855 3.088615 3.862184 4.807194 1.591807 5.131129 4.323210 1.925527 3.231820 5.496293 6.207395 1.039074 0.000000 3.273695 3.030394 3.378346 4.676172 2.893493 4.452278 1.666864 2.088484 3.899443 5.930449 1.031152 1.625645 5.158239 4.799113 0.000000 3.419384 3.003036 3.474470 3.172693 4.838069 1.595929 5.572026 5.463837 3.087541 1.950133 6.185324 6.826064 1.040446 1.674074 5.670528 0.000000 3.721020 3.500279 2.797079 4.385493 4.886284 2.871242 4.967516 4.191192 0.974449 4.080094 5.176226 6.008820 2.533249 1.501510 4.477684 2.983608 0.000000 4.114820 3.704972 3.261819 4.993470 5.111442 3.191791 4.924155 3.541902 1.541902 4.883466 4.937641 5.724787 3.009812 2.041071 4.120327 3.677498 0.967527 0.000000 3.564754 2.876013 3.467207 4.901018 3.775952 3.652520 2.932360 0.966951 3.249495 5.711241 2.548121 3.055780 4.242935 3.814154 1.525321 4.962828 3.527508 2.977194 0.000000 2.897464 1.996521 2.980128 4.134706 3.371126 2.712238 2.886135 1.543236 2.831242 4.839326 2.848229 3.378782 3.374628 3.079314 1.958829 4.069095 3.110088 2.761330 0.971329 0.000000 3.631756 3.693602 3.787784 2.806782 4.989133 2.863980 6.023049 6.653473 3.914059 0.974513 6.809088 7.456926 2.530269 3.015108 6.489625 1.495843 4.033257 4.862855 6.058112 5.164629 0.000000 4.128982 4.377030 3.989018 3.322653 5.491130 3.553820 6.511500 7.187704 3.968378 1.547987 7.282042 8.004499 3.050792 3.291117 6.971017 2.057226 4.056289 4.970946 6.528450 5.696215 0.966906 0.000000 2.024609 3.183865 2.657948 2.595737 0.966330 4.919993 1.988995 5.316792 4.471875 4.410678 2.987632 3.494604 5.542567 5.430579 3.564113 5.387625 5.387197 5.687388 4.556255 4.223810 5.325080 5.714923 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2283,-1.0947,.0886;.1763,-.1897,-1.0175;.0753,-.3425,1.2874;-.8575,-2.001,-.0053;1.5055,-1.7753,.0341;-1.3591,.9061,-1.3354;2.6383,-.8914,.0586;2.352,2.4497,-1.2012;-.5685,1.4014,1.4248;-2.6146,-1.3608,-.0266;3.3961,-.154,.0802;4.0559,-.3523,-.6033;-2.1397,1.3102,-.9061;-1.7565,1.7549,-.0487;2.9317,.7349,-.1595;-2.7167,.4999,-.6013;-1.0697,2.2083,1.2072;-.3991,2.8709,.9896;2.0324,1.9323,-.4494;1.2271,1.4886,-.7624;-3.378,-.7822,-.2056;-3.8445,-.6949,.6368;1.5939,-2.4491,.7211; 1.1225598 0.6712492 0.5040082 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.05672893e+00 1.23408101e+00 -1.09314244e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006260389 -0.003626547 -0.002158496 0.001142345 0.005281682 -0.006919514 0.000202503 0.005567330 0.008615477 -0.008484693 -0.004712196 -0.000427267 0.000721176 -0.001849828 0.000299655 0.000280751 -0.000072690 -0.000345622 -0.001052636 0.000853536 0.000110519 0.000689113 0.000350410 -0.002790221 0.002194927 -0.003371333 0.001433083 0.001622172 -0.002883190 -0.000100362 0.000723224 -0.000139785 -0.000839010 0.001191474 -0.000467952 -0.000325562 0.000024226 -0.000252280 -0.000280333 -0.000380828 -0.000961751 -0.002462116 0.000814005 -0.002056073 0.001401718 0.001789991 0.002301674 0.000270939 -0.001491075 0.000718016 0.000803279 0.000665772 0.003008632 0.000501039 0.000935266 0.001436185 0.000170804 -0.003381119 0.000793851 0.001655020 -0.001146118 -0.000096759 -0.001087811 -0.002577276 0.000532881 0.001515521 -0.000743587 -0.000353813 0.000959260 0.008615477 0.002546110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018503975727 -784.018506988323 -0.000003012596 -784.018506996739 -0.000000008416 -784.018507020585 -0.000000023846 -784.018507021378 -0.000000000794 -784.018507021389 -0.000000000011 -784.018507021371 0.000000000018 -784.018507021 7 7.814128687780e+02 -3.257114826842e+03 9.851345615211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT33113.500S Thu Jun 29 14:52:21 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 B F F F O H H H H H O H O H H H O H O H O H H 1.103938 -0.505846 -0.458012 -0.482569 -0.871277 0.387266 0.614986 0.335151 0.344215 0.337174 -0.659906 0.365034 -0.676868 0.535501 0.556831 0.558659 -0.618395 0.336739 -0.613058 0.345522 -0.607351 0.332313 0.339952 1.00000 -24.66209 -24.65596 -24.65370 -19.19724 -19.19672 -19.15429 -19.15296 -19.15274 -19.14019 -6.87037 -1.21213 -1.17091 -1.16549 -1.10073 -1.09828 -1.04222 -1.04093 -1.03687 -1.02591 -0.59861 -0.59748 -0.58588 -0.58437 -0.57933 -0.55825 -0.55735 -0.55558 -0.53957 -0.51174 -0.50983 -0.45417 -0.45180 -0.43925 -0.43117 -0.42794 -0.42144 -0.41557 -0.41042 -0.40297 -0.40044 -0.38391 -0.37529 -0.35306 -0.35053 -0.34884 -0.34139 -0.01150 0.01371 0.01677 0.03195 0.05880 0.07052 0.08160 0.08784 0.10321 0.11699 0.12099 0.13309 0.14101 0.14248 0.14753 0.15143 0.16211 0.16413 0.16675 0.17594 0.18103 0.18596 0.19096 0.19326 0.20543 0.21190 0.21738 0.22385 0.23042 0.24430 0.24655 0.25055 0.26160 0.26783 0.26942 0.27346 0.28608 0.28895 0.29596 0.30385 0.31442 0.32190 0.32891 0.33625 0.34214 0.35130 0.38058 0.39521 0.40619 0.40662 0.42020 0.44579 0.46401 0.47486 0.48037 0.48377 0.49079 0.49714 0.50175 0.50960 0.52776 0.53624 0.53938 0.55151 0.55770 0.57042 0.58646 0.61579 0.61688 0.62969 0.64817 0.66470 0.67336 0.76489 0.90240 0.91708 0.92799 0.93178 0.93930 0.95617 0.97033 0.97197 0.98800 1.00536 1.01533 1.02061 1.03365 1.04315 1.06551 1.07826 1.08235 1.09110 1.11738 1.16801 1.17565 1.18886 1.21662 1.23782 1.25046 1.26616 1.28242 1.30669 1.31423 1.33356 1.35260 1.36389 1.36550 1.38532 1.39098 1.40126 1.42196 1.42938 1.43156 1.44606 1.44959 1.46347 1.48811 1.49230 1.52405 1.54184 1.55505 1.57392 1.59573 1.61236 1.61488 1.62940 1.65407 1.66770 1.69642 1.71168 1.74114 1.76731 1.80995 1.81467 1.82452 1.83999 1.93328 1.95011 1.98568 1.98803 2.00231 2.00523 2.01259 2.04688 2.07852 2.12021 2.16589 2.19546 2.20761 2.23517 2.27010 2.29390 2.35034 2.36083 2.39019 2.42549 2.43221 2.57507 2.60487 2.61391 2.63471 2.66746 2.67764 2.70901 2.71827 2.74264 2.75878 2.78766 2.79309 2.88636 3.08765 3.10977 3.11523 3.12015 3.14233 3.15442 3.16002 3.19919 3.21340 3.24800 3.25642 3.28505 3.28917 3.29527 3.31224 3.32051 3.44954 3.47321 3.52894 3.64077 3.66026 3.68416 3.76831 3.79939 3.80248 3.80339 3.81500 3.82782 3.83327 3.84363 3.85192 3.85678 3.86681 3.88372 3.89500 3.90738 3.92160 3.94304 3.95783 4.08476 4.20608 4.22571 4.35891 4.64081 4.65244 4.95576 4.96003 4.97311 5.01763 5.10397 5.15925 5.26653 5.33030 5.36083 5.38527 5.52646 5.59347 5.60051 5.60936 5.62833 5.64899 5.72455 5.76911 6.29196 6.36915 6.38911 6.42344 6.47257 6.50879 6.58200 6.60620 6.62746 14.53316 49.83306 49.84498 49.87781 49.88424 49.90295 49.93545 66.82611 66.82858 66.84832 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031453 -0.460401 -0.473943 -0.468853 -0.779566 0.353977 0.558457 0.339090 0.343291 0.338096 -0.588518 0.371221 -0.544725 0.501096 0.530022 0.517489 -0.630144 0.329550 -0.652113 0.353937 -0.643131 0.335890 0.337823 1.00000 2.41896285e+00 1.72559035e+00 -8.25082674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1484 4.3860 -2.0972 7.8382 -17.7390 -47.0415 -58.4342 0.2256 -14.0126 -11.0037 23.3326 -5.9699 -17.3626 0.2256 -14.0126 -11.0037 86.2397 26.4660 -10.5796 32.9061 -8.5012 -11.3595 10.9314 3.5235 -0.3042 -7.7983 -864.5832 -662.3920 -247.0785 -0.2930 -258.1482 15.9724 -59.1689 -11.2453 -25.5325 -335.3036 -256.9243 -156.8520 -60.2290 -13.8866 28.5745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.018507 1.082E-9 1.76E-5 13.6725376,-4.8013511,-8.8711865,-4.7035031,-14.5300749,-6.4445133 C01 [X(B1F3H13O6)] 2.5251054 1.2774066 -1.225512 -0.000068867 -0.000030437 -0.000035326 -0.000004032 0.000008564 -0.000013350 0.000024049 0.000002564 0.000029119 0.000036457 0.000014504 -0.000006291 0.000007490 -0.000004616 -0.000026408 0.000003473 0.000004075 0.000016915 -0.000010159 -0.000022120 -0.000019176 -0.000004007 0.000000727 -0.000000673 0.000003655 -0.000006517 0.000002872 -0.000008083 0.000024646 0.000000431 0.000012052 -0.000002930 0.000004703 -0.000014637 -0.000010995 -0.000038455 -0.000009595 -0.000000093 0.000023592 0.000011584 0.000006933 0.000001330 -0.000008429 0.000006672 -0.000020453 0.000003618 0.000025709 0.000035277 0.000021700 -0.000002836 0.000033525 0.000007764 -0.000002498 0.000008066 -0.000003201 -0.000020231 -0.000006464 0.000001524 0.000005635 -0.000001687 0.000000341 -0.000000668 0.000015061 0.000005188 0.000012151 0.000011471 -0.000007884 -0.000008240 -0.000014079 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization basicity/ CONF56 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; Optimization basicity/ CONF56 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF56/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4301 1.4235 1.4174 1.4481 1.9129 1.437 0.9663 0.9782 1.0575 0.967 0.9744 0.9745 0.9705 1.0312 1.0391 1.0404 1.5015 1.5253 1.4958 0.9675 0.9713 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2395 108.9941 107.4828 108.1346 112.0126 111.8817 121.3504 113.9259 112.4362 110.1607 109.2926 105.8803 108.5765 104.1567 104.4364 107.2261 99.9091 105.1186 109.6141 111.8983 105.5351 101.0301 102.1938 105.7546 111.4905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 148.239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0732 171.143 170.7446 172.6792 198.1488 177.9582 180.134 178.1189 183.2955 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -59.4786 57.9099 179.3534 57.443 -176.3196 -61.3264 64.911 177.0618 -56.7008 67.0562 -40.0715 -132.7684 -16.7407 100.5931 -143.3793 -125.4354 -14.1713 -9.2164 102.0478 -46.48 62.2431 61.6922 170.4153 32.9118 144.6918 -75.5248 36.2551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00039 0.00107 0.00178 0.00273 0.00280 0.00473 0.00654 0.00878 0.00974 0.01007 0.01342 0.01872 0.02113 0.02212 0.02386 0.02519 0.02714 0.02782 0.03025 0.03218 0.03575 0.03707 0.03865 0.04485 0.04571 0.04710 0.04999 0.05204 0.05851 0.05968 0.06462 0.07418 0.07678 0.08001 0.08540 0.08827 0.09167 0.09545 0.09832 0.10541 0.13774 0.16449 0.19628 0.24204 0.25835 0.28304 0.30819 0.32681 0.34403 0.34800 0.38561 0.45688 0.46724 0.48093 0.49631 0.50844 0.51787 0.52013 0.52131 0.52172 0.52614 0.59072 0.89688 Angle between quadratic step and forces= 84.04 degrees. 1 2 3 0.00358085 0.00002151 0.00000000 0.00000624 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.70246 2.69008 2.67857 2.73658 3.61488 2.71562 1.82610 1.84862 1.99846 1.82727 1.84144 1.84156 1.83396 1.94859 1.96356 1.96616 2.83744 2.88244 2.82673 1.82836 1.83554 1.82719 1.88914 1.90231 1.87593 1.88731 1.95499 1.95270 2.11796 1.98838 1.96238 1.92267 1.90752 1.84796 1.89502 1.81788 1.82276 1.87145 1.74374 1.83467 1.91313 1.95299 1.84194 1.76331 1.78362 1.84577 1.94588 2.58726 3.03815 2.98701 2.98006 3.01382 3.45835 3.10596 3.14393 3.10876 3.19911 -1.03810 1.01072 3.13031 1.00257 -3.07736 -1.07035 1.13291 3.09031 -0.98962 1.17035 -0.69938 -2.31725 -0.29218 1.75568 -2.50244 -2.18926 -0.24734 -0.16086 1.78107 -0.81123 1.08635 1.07673 2.97431 0.57442 2.52535 -1.31816 0.63277 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00002 -0.00006 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00001 -0.00040 -0.00002 -0.01157 0.00063 0.00001 0.00035 -0.00015 0.00000 -0.00006 -0.00007 0.00003 0.00022 -0.00048 -0.00014 0.00184 -0.00078 0.00043 -0.00002 -0.00005 -0.00001 -0.00006 -0.00001 -0.00036 0.00017 -0.00002 0.00028 -0.00270 -0.00033 -0.00009 -0.00004 -0.00029 -0.00001 -0.00017 -0.00079 -0.00064 0.00012 -0.00069 -0.00000 -0.00028 0.00024 0.00001 0.00044 -0.00070 0.00001 0.00015 0.00915 -0.00032 -0.00191 0.00047 -0.00162 -0.00354 0.00030 -0.00054 -0.00003 0.00128 0.00174 0.00190 0.00201 0.00065 0.00024 0.00097 0.00056 0.00056 0.00016 -0.00254 -0.00279 0.00057 0.00009 0.00091 0.00042 -0.00125 -0.00084 -0.00158 -0.00117 0.00676 0.00608 0.00541 0.00473 -0.00386 -0.00427 -0.00248 -0.00289 0.00056 0.00001 -0.00040 -0.00002 -0.01157 0.00063 0.00001 0.00035 -0.00015 0.00000 -0.00006 -0.00007 0.00003 0.00022 -0.00048 -0.00014 0.00184 -0.00078 0.00043 -0.00002 -0.00005 -0.00001 -0.00006 -0.00001 -0.00036 0.00017 -0.00002 0.00028 -0.00270 -0.00033 -0.00009 -0.00004 -0.00029 -0.00001 -0.00017 -0.00079 -0.00064 0.00012 -0.00069 -0.00000 -0.00028 0.00024 0.00001 0.00044 -0.00070 0.00001 0.00015 0.00915 -0.00032 -0.00191 0.00047 -0.00162 -0.00354 0.00030 -0.00054 -0.00003 0.00128 0.00174 0.00190 0.00201 0.00065 0.00024 0.00097 0.00056 0.00056 0.00016 -0.00254 -0.00279 0.00057 0.00009 0.00091 0.00042 -0.00125 -0.00084 -0.00158 -0.00117 0.00676 0.00608 0.00541 0.00473 -0.00386 -0.00427 -0.00248 -0.00289 2.70302 2.69009 2.67817 2.73656 3.60331 2.71625 1.82611 1.84897 1.99830 1.82727 1.84139 1.84149 1.83399 1.94882 1.96309 1.96602 2.83929 2.88166 2.82716 1.82834 1.83549 1.82718 1.88907 1.90229 1.87556 1.88747 1.95497 1.95298 2.11526 1.98805 1.96229 1.92263 1.90723 1.84795 1.89484 1.81708 1.82212 1.87157 1.74306 1.83466 1.91285 1.95323 1.84194 1.76374 1.78292 1.84577 1.94602 2.59641 3.03783 2.98510 2.98053 3.01220 3.45481 3.10626 3.14339 3.10873 3.20039 -1.03635 1.01262 3.13232 1.00322 -3.07712 -1.06938 1.13347 3.09087 -0.98946 1.16781 -0.70217 -2.31667 -0.29210 1.75659 -2.50202 -2.19052 -0.24818 -0.16244 1.77990 -0.80447 1.09243 1.08214 2.97904 0.57056 2.52108 -1.32064 0.62988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000016 0.011255 0.003573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.449161e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 706.5622635286 23 23 23 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) -0.0236616966 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.430082 0.000000 1.423531 2.312126 0.000000 1.417438 2.318138 2.300356 0.000000 1.448135 2.320891 2.380936 2.374074 0.000000 2.924190 1.912911 3.239619 3.235961 4.155818 0.000000 2.418704 2.777040 2.894857 3.668238 1.437043 4.599283 0.000000 4.328569 3.425524 4.378643 5.616005 4.482517 4.021573 3.582204 0.000000 2.941324 3.008555 1.864012 3.702021 4.040616 2.913619 4.172177 4.064950 0.000000 2.857630 3.184656 3.162058 1.870105 4.141241 2.903094 5.274461 6.369172 3.731349 0.000000 3.304458 3.401953 3.538406 4.638040 2.490948 5.073394 1.057538 3.084084 4.465991 6.131484 0.000000 3.959840 3.905103 4.406827 5.217065 2.989314 5.607331 1.654817 3.333498 5.345450 6.770894 0.970489 0.000000 3.518663 2.761540 3.528309 3.663248 4.867400 0.978248 5.348579 4.643358 2.812523 2.851958 5.810479 6.421972 0.000000 3.475467 2.907855 3.088615 3.862184 4.807194 1.591807 5.131129 4.323210 1.925527 3.231820 5.496293 6.207395 1.039074 0.000000 3.273695 3.030394 3.378346 4.676172 2.893493 4.452278 1.666864 2.088484 3.899443 5.930449 1.031152 1.625645 5.158239 4.799113 0.000000 3.419384 3.003036 3.474470 3.172693 4.838069 1.595929 5.572026 5.463837 3.087541 1.950133 6.185324 6.826064 1.040446 1.674074 5.670528 0.000000 3.721020 3.500279 2.797079 4.385493 4.886284 2.871242 4.967516 4.191192 0.974449 4.080094 5.176226 6.008820 2.533249 1.501510 4.477684 2.983608 0.000000 4.114820 3.704972 3.261819 4.993470 5.111442 3.191791 4.924155 3.541902 1.541902 4.883466 4.937641 5.724787 3.009812 2.041071 4.120327 3.677498 0.967527 0.000000 3.564754 2.876013 3.467207 4.901018 3.775952 3.652520 2.932360 0.966951 3.249495 5.711241 2.548121 3.055780 4.242935 3.814154 1.525321 4.962828 3.527508 2.977194 0.000000 2.897464 1.996521 2.980128 4.134706 3.371126 2.712238 2.886135 1.543236 2.831242 4.839326 2.848229 3.378782 3.374628 3.079314 1.958829 4.069095 3.110088 2.761330 0.971329 0.000000 3.631756 3.693602 3.787784 2.806782 4.989133 2.863980 6.023049 6.653473 3.914059 0.974513 6.809088 7.456926 2.530269 3.015108 6.489625 1.495843 4.033257 4.862855 6.058112 5.164629 0.000000 4.128982 4.377030 3.989018 3.322653 5.491130 3.553820 6.511500 7.187704 3.968378 1.547987 7.282042 8.004499 3.050792 3.291117 6.971017 2.057226 4.056289 4.970946 6.528450 5.696215 0.966906 0.000000 2.024609 3.183865 2.657948 2.595737 0.966330 4.919993 1.988995 5.316792 4.471875 4.410678 2.987632 3.494604 5.542567 5.430579 3.564113 5.387625 5.387197 5.687388 4.556255 4.223810 5.325080 5.714923 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2283,-1.0947,.0886;.1763,-.1897,-1.0175;.0753,-.3425,1.2874;-.8575,-2.001,-.0053;1.5055,-1.7753,.0341;-1.3591,.9061,-1.3354;2.6383,-.8914,.0586;2.352,2.4497,-1.2012;-.5685,1.4014,1.4248;-2.6146,-1.3608,-.0266;3.3961,-.154,.0802;4.0559,-.3523,-.6033;-2.1397,1.3102,-.9061;-1.7565,1.7549,-.0487;2.9317,.7349,-.1595;-2.7167,.4999,-.6013;-1.0697,2.2083,1.2072;-.3991,2.8709,.9896;2.0324,1.9323,-.4494;1.2271,1.4886,-.7624;-3.378,-.7822,-.2056;-3.8445,-.6949,.6368;1.5939,-2.4491,.7211; 1.1225598 0.6712492 0.5040082 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= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018507021409 -784.018507021 1 7.814128721835e+02 -3.257114826608e+03 9.851345578814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D+01 9.71D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.99D+00 1.82D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.53D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.15D-05 6.66D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.00D-08 2.46D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.74D-11 7.95D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.88D-14 2.50D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.86D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.35D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.533 2.246 82.821 -0.163 -1.088 72.826 77.145 2.067 78.476 -0.814 -1.693 70.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4155.700S Thu Jun 29 15:01:01 2023 -24.66209 -24.65596 -24.65370 -19.19724 -19.19672 -19.15429 -19.15296 -19.15274 -19.14019 -6.87037 -1.21213 -1.17091 -1.16549 -1.10073 -1.09828 -1.04222 -1.04093 -1.03687 -1.02591 -0.59861 -0.59748 -0.58588 -0.58437 -0.57933 -0.55825 -0.55735 -0.55558 -0.53957 -0.51174 -0.50983 -0.45417 -0.45180 -0.43925 -0.43117 -0.42794 -0.42144 -0.41557 -0.41042 -0.40297 -0.40044 -0.38391 -0.37529 -0.35306 -0.35053 -0.34884 -0.34139 -0.01150 0.01371 0.01677 0.03195 0.05880 0.07052 0.08160 0.08784 0.10321 0.11699 0.12099 0.13309 0.14101 0.14248 0.14753 0.15143 0.16211 0.16413 0.16675 0.17594 0.18103 0.18596 0.19096 0.19326 0.20543 0.21190 0.21738 0.22385 0.23042 0.24430 0.24655 0.25055 0.26160 0.26783 0.26942 0.27346 0.28608 0.28895 0.29596 0.30385 0.31442 0.32190 0.32891 0.33625 0.34214 0.35130 0.38058 0.39521 0.40619 0.40662 0.42020 0.44579 0.46401 0.47486 0.48037 0.48377 0.49079 0.49714 0.50175 0.50960 0.52776 0.53624 0.53938 0.55151 0.55770 0.57042 0.58646 0.61579 0.61688 0.62969 0.64817 0.66470 0.67336 0.76489 0.90240 0.91708 0.92799 0.93178 0.93930 0.95617 0.97033 0.97197 0.98800 1.00536 1.01533 1.02061 1.03365 1.04315 1.06551 1.07826 1.08235 1.09110 1.11738 1.16801 1.17565 1.18886 1.21662 1.23782 1.25046 1.26616 1.28242 1.30669 1.31423 1.33356 1.35260 1.36389 1.36550 1.38532 1.39098 1.40126 1.42196 1.42938 1.43156 1.44606 1.44959 1.46347 1.48811 1.49230 1.52405 1.54184 1.55505 1.57392 1.59573 1.61236 1.61488 1.62940 1.65407 1.66770 1.69642 1.71168 1.74114 1.76731 1.80995 1.81467 1.82452 1.83999 1.93328 1.95011 1.98568 1.98803 2.00231 2.00523 2.01259 2.04688 2.07852 2.12021 2.16589 2.19546 2.20761 2.23517 2.27010 2.29390 2.35034 2.36083 2.39019 2.42549 2.43221 2.57507 2.60487 2.61391 2.63471 2.66746 2.67764 2.70901 2.71827 2.74264 2.75878 2.78766 2.79309 2.88636 3.08765 3.10977 3.11523 3.12015 3.14233 3.15442 3.16002 3.19919 3.21340 3.24800 3.25642 3.28505 3.28917 3.29527 3.31224 3.32051 3.44954 3.47321 3.52894 3.64077 3.66026 3.68416 3.76831 3.79939 3.80248 3.80339 3.81500 3.82782 3.83327 3.84363 3.85192 3.85678 3.86681 3.88372 3.89500 3.90738 3.92160 3.94304 3.95783 4.08476 4.20608 4.22571 4.35891 4.64081 4.65244 4.95576 4.96003 4.97311 5.01763 5.10397 5.15925 5.26653 5.33030 5.36083 5.38527 5.52646 5.59347 5.60051 5.60936 5.62833 5.64899 5.72455 5.76911 6.29196 6.36915 6.38911 6.42344 6.47257 6.50879 6.58200 6.60620 6.62746 14.53316 49.83306 49.84498 49.87781 49.88424 49.90295 49.93545 66.82611 66.82858 66.84832 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031453 -0.460401 -0.473943 -0.468853 -0.779566 0.353977 0.558457 0.339090 0.343291 0.338096 -0.588518 0.371221 -0.544725 0.501096 0.530022 0.517489 -0.630144 0.329550 -0.652113 0.353937 -0.643131 0.335890 0.337823 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.031453 -0.460401 -0.473943 -0.468853 -0.441743 0.871181 0.827838 0.042697 0.040915 0.030855 1.00000 2.41896299e+00 1.72559018e+00 -8.25082575e-01 8.15329378e+01 2.24603462e+00 8.28210664e+01 -1.63196508e-01 -1.08768275e+00 7.28260236e+01 -54.0964 -29.6038 -8.5875 -0.0011 -0.0008 -0.0006 20.3360 37.0320 47.4747 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.018507 8.346E-10 1.76E-5 0.17153 0.1892286 -783.8292784 -783.8283342 -783.8927446 13.6725384,-4.8013518,-8.8711867,-4.7035027,-14.5300746,-6.4445139 C01 [X(B1F3H13O6)] 2.5251056 1.2774064 -1.2255119 2.4729515 -0.0803252 -0.0173868 -0.1194709 2.3192745 0.0563639 -0.0429759 0.0483564 2.1988525 -0.7411839 0.0561861 -0.0295307 0.045262 -0.9838136 0.3517874 -0.0446008 0.3574624 -1.0128618 -0.6336737 0.034206 -0.0137953 0.0676039 -1.0626178 -0.367048 0.0024667 -0.3772838 -1.0279934 -1.3692862 -0.2330727 0.0462316 -0.2197586 -0.796931 0.0161059 0.0755861 0.0161489 -0.5688522 -1.6600873 0.0795373 0.1050868 0.0905764 -1.1971968 -0.0150006 0.0861026 -0.0343671 -0.7226419 0.557644 -0.1755666 -0.0104344 -0.162639 0.5274783 -0.0167579 -0.0590199 0.0315253 0.4935023 1.4552736 0.6488739 -0.2484786 0.7035988 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-0.000002927 0.000004675 -0.000014650 -0.000010985 -0.000038434 -0.000009610 -0.000000067 0.000023579 0.000011596 0.000006937 0.000001344 -0.000008410 0.000006631 -0.000020443 0.000003603 0.000025689 0.000035290 0.000021681 -0.000002828 0.000033532 0.000007774 -0.000002490 0.000008057 -0.000003195 -0.000020218 -0.000006446 0.000001506 0.000005624 -0.000001691 0.000000348 -0.000000664 0.000015060 0.000005189 0.000012151 0.000011471 -0.000007882 -0.000008248 -0.000014071 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF56 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 706.5622635286 23 23 23 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) -0.0236616966 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430082 0.000000 1.423531 2.312126 0.000000 1.417438 2.318138 2.300356 0.000000 1.448135 2.320891 2.380936 2.374074 0.000000 2.924190 1.912911 3.239619 3.235961 4.155818 0.000000 2.418704 2.777040 2.894857 3.668238 1.437043 4.599283 0.000000 4.328569 3.425524 4.378643 5.616005 4.482517 4.021573 3.582204 0.000000 2.941324 3.008555 1.864012 3.702021 4.040616 2.913619 4.172177 4.064950 0.000000 2.857630 3.184656 3.162058 1.870105 4.141241 2.903094 5.274461 6.369172 3.731349 0.000000 3.304458 3.401953 3.538406 4.638040 2.490948 5.073394 1.057538 3.084084 4.465991 6.131484 0.000000 3.959840 3.905103 4.406827 5.217065 2.989314 5.607331 1.654817 3.333498 5.345450 6.770894 0.970489 0.000000 3.518663 2.761540 3.528309 3.663248 4.867400 0.978248 5.348579 4.643358 2.812523 2.851958 5.810479 6.421972 0.000000 3.475467 2.907855 3.088615 3.862184 4.807194 1.591807 5.131129 4.323210 1.925527 3.231820 5.496293 6.207395 1.039074 0.000000 3.273695 3.030394 3.378346 4.676172 2.893493 4.452278 1.666864 2.088484 3.899443 5.930449 1.031152 1.625645 5.158239 4.799113 0.000000 3.419384 3.003036 3.474470 3.172693 4.838069 1.595929 5.572026 5.463837 3.087541 1.950133 6.185324 6.826064 1.040446 1.674074 5.670528 0.000000 3.721020 3.500279 2.797079 4.385493 4.886284 2.871242 4.967516 4.191192 0.974449 4.080094 5.176226 6.008820 2.533249 1.501510 4.477684 2.983608 0.000000 4.114820 3.704972 3.261819 4.993470 5.111442 3.191791 4.924155 3.541902 1.541902 4.883466 4.937641 5.724787 3.009812 2.041071 4.120327 3.677498 0.967527 0.000000 3.564754 2.876013 3.467207 4.901018 3.775952 3.652520 2.932360 0.966951 3.249495 5.711241 2.548121 3.055780 4.242935 3.814154 1.525321 4.962828 3.527508 2.977194 0.000000 2.897464 1.996521 2.980128 4.134706 3.371126 2.712238 2.886135 1.543236 2.831242 4.839326 2.848229 3.378782 3.374628 3.079314 1.958829 4.069095 3.110088 2.761330 0.971329 0.000000 3.631756 3.693602 3.787784 2.806782 4.989133 2.863980 6.023049 6.653473 3.914059 0.974513 6.809088 7.456926 2.530269 3.015108 6.489625 1.495843 4.033257 4.862855 6.058112 5.164629 0.000000 4.128982 4.377030 3.989018 3.322653 5.491130 3.553820 6.511500 7.187704 3.968378 1.547987 7.282042 8.004499 3.050792 3.291117 6.971017 2.057226 4.056289 4.970946 6.528450 5.696215 0.966906 0.000000 2.024609 3.183865 2.657948 2.595737 0.966330 4.919993 1.988995 5.316792 4.471875 4.410678 2.987632 3.494604 5.542567 5.430579 3.564113 5.387625 5.387197 5.687388 4.556255 4.223810 5.325080 5.714923 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2283,-1.0947,.0886;.1763,-.1897,-1.0175;.0753,-.3425,1.2874;-.8575,-2.001,-.0053;1.5055,-1.7753,.0341;-1.3591,.9061,-1.3354;2.6383,-.8914,.0586;2.352,2.4497,-1.2012;-.5685,1.4014,1.4248;-2.6146,-1.3608,-.0266;3.3961,-.154,.0802;4.0559,-.3523,-.6033;-2.1397,1.3102,-.9061;-1.7565,1.7549,-.0487;2.9317,.7349,-.1595;-2.7167,.4999,-.6013;-1.0697,2.2083,1.2072;-.3991,2.8709,.9896;2.0324,1.9323,-.4494;1.2271,1.4886,-.7624;-3.378,-.7822,-.2056;-3.8445,-.6949,.6368;1.5939,-2.4491,.7211; 1.1225598 0.6712492 0.5040082 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= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018507021409 -784.018507021 1 7.814128673447e+02 -3.257114825232e+03 9.851345613444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT71S Thu Jun 29 15:01:11 2023 -24.66209 -24.65596 -24.65370 -19.19724 -19.19672 -19.15429 -19.15296 -19.15274 -19.14019 -6.87037 -1.21213 -1.17091 -1.16549 -1.10073 -1.09828 -1.04222 -1.04093 -1.03687 -1.02591 -0.59861 -0.59748 -0.58588 -0.58437 -0.57933 -0.55825 -0.55735 -0.55558 -0.53957 -0.51174 -0.50983 -0.45417 -0.45180 -0.43925 -0.43117 -0.42794 -0.42144 -0.41557 -0.41042 -0.40297 -0.40044 -0.38391 -0.37529 -0.35306 -0.35053 -0.34884 -0.34139 -0.01150 0.01371 0.01677 0.03195 0.05880 0.07052 0.08160 0.08784 0.10321 0.11699 0.12099 0.13309 0.14101 0.14248 0.14753 0.15143 0.16211 0.16413 0.16675 0.17594 0.18103 0.18596 0.19096 0.19326 0.20543 0.21190 0.21738 0.22385 0.23042 0.24430 0.24655 0.25055 0.26160 0.26783 0.26942 0.27346 0.28608 0.28895 0.29596 0.30385 0.31442 0.32190 0.32891 0.33625 0.34214 0.35130 0.38058 0.39521 0.40619 0.40662 0.42020 0.44579 0.46401 0.47486 0.48037 0.48377 0.49079 0.49714 0.50175 0.50960 0.52776 0.53624 0.53938 0.55151 0.55770 0.57042 0.58646 0.61579 0.61688 0.62969 0.64817 0.66470 0.67336 0.76489 0.90240 0.91708 0.92799 0.93178 0.93930 0.95617 0.97033 0.97197 0.98800 1.00536 1.01533 1.02061 1.03365 1.04315 1.06551 1.07826 1.08235 1.09110 1.11738 1.16801 1.17565 1.18886 1.21662 1.23782 1.25046 1.26616 1.28242 1.30669 1.31423 1.33356 1.35260 1.36389 1.36550 1.38532 1.39098 1.40126 1.42196 1.42938 1.43156 1.44606 1.44959 1.46347 1.48811 1.49230 1.52405 1.54184 1.55505 1.57392 1.59573 1.61236 1.61488 1.62940 1.65407 1.66770 1.69642 1.71168 1.74114 1.76731 1.80995 1.81467 1.82452 1.83999 1.93328 1.95011 1.98568 1.98803 2.00231 2.00523 2.01259 2.04688 2.07852 2.12021 2.16589 2.19546 2.20761 2.23517 2.27010 2.29390 2.35034 2.36083 2.39019 2.42549 2.43221 2.57507 2.60487 2.61391 2.63471 2.66746 2.67764 2.70901 2.71827 2.74264 2.75878 2.78766 2.79309 2.88636 3.08765 3.10977 3.11523 3.12015 3.14233 3.15442 3.16002 3.19919 3.21340 3.24800 3.25642 3.28505 3.28917 3.29527 3.31224 3.32051 3.44954 3.47321 3.52894 3.64077 3.66026 3.68416 3.76831 3.79939 3.80248 3.80339 3.81500 3.82782 3.83327 3.84363 3.85192 3.85678 3.86681 3.88372 3.89500 3.90738 3.92160 3.94304 3.95783 4.08476 4.20608 4.22571 4.35891 4.64081 4.65244 4.95576 4.96003 4.97311 5.01763 5.10397 5.15925 5.26653 5.33030 5.36083 5.38527 5.52646 5.59347 5.60051 5.60936 5.62833 5.64899 5.72455 5.76911 6.29196 6.36915 6.38911 6.42344 6.47257 6.50879 6.58200 6.60620 6.62746 14.53316 49.83306 49.84498 49.87781 49.88424 49.90295 49.93545 66.82611 66.82858 66.84832 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031453 -0.460400 -0.473943 -0.468853 -0.779566 0.353977 0.558457 0.339090 0.343291 0.338096 -0.588518 0.371221 -0.544725 0.501096 0.530022 0.517489 -0.630144 0.329550 -0.652113 0.353937 -0.643131 0.335890 0.337823 1.00000 6.1484 4.3860 -2.0972 7.8382 -17.7390 -47.0415 -58.4342 0.2256 -14.0126 -11.0037 23.3326 -5.9699 -17.3626 0.2256 -14.0126 -11.0037 86.2397 26.4660 -10.5796 32.9061 -8.5012 -11.3595 10.9314 3.5235 -0.3042 -7.7983 -864.5832 -662.3920 -247.0785 -0.2930 -258.1482 15.9724 -59.1689 -11.2453 -25.5325 -335.3036 -256.9243 -156.8520 -60.2290 -13.8866 28.5745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF56 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.018507 RMSD=1.134e-09 Dipole=2.5251054,1.2774067,-1.2255121 Quadrupole=13.6725371,-4.8013507,-8.8711864,-4.7035034,-14.5300751,-6.444513 PG=C01 [X(B1F3H13O6)] 0 -0.0259701385 -1.2372286137 0.1034506151 0 -0.0807869419 -0.4051010012 -1.0583129112 0 0.0806653184 -0.397754222 1.2481572639 0 -1.2356642705 -1.9690875111 0.2042108863 0 1.1217519292 -2.1086817142 -0.0393681898 0 -1.4671250862 0.8927260861 -1.2884023911 0 2.3657701728 -1.4104018853 -0.2123347778 0 2.4175896497 1.8506181161 -1.693971124 0 -0.2799714473 1.4297174738 1.3176443262 0 -2.869659023 -1.0680985313 0.329008417 0 3.2198699235 -0.7988667452 -0.3345041655 0 3.7548346993 -1.1383888366 -1.0696138091 0 -2.1217533626 1.4382293436 -0.8079262051 0 -1.5754339297 1.8705521117 -0.0370134499 0 2.8642831299 0.1345130078 -0.5906969814 0 -2.7690141037 0.7470003119 -0.3768986677 0 -0.6809585919 2.2892161222 1.0939888786 0 0.0473014035 2.8257211865 0.7506101115 0 2.120692284 1.4361888575 -0.8723302104 0 1.2269862547 1.1034823374 -1.0569246249 0 -3.5566261403 -0.3908010377 0.191099117 0 -3.8984923003 -0.1806866782 1.0708077354 0 1.1945280858 -2.7443703976 0.6847844629 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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 basicity/ CONF56 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 706.5622635286 23 23 23 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) -0.0236616966 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430082 0.000000 1.423531 2.312126 0.000000 1.417438 2.318138 2.300356 0.000000 1.448135 2.320891 2.380936 2.374074 0.000000 2.924190 1.912911 3.239619 3.235961 4.155818 0.000000 2.418704 2.777040 2.894857 3.668238 1.437043 4.599283 0.000000 4.328569 3.425524 4.378643 5.616005 4.482517 4.021573 3.582204 0.000000 2.941324 3.008555 1.864012 3.702021 4.040616 2.913619 4.172177 4.064950 0.000000 2.857630 3.184656 3.162058 1.870105 4.141241 2.903094 5.274461 6.369172 3.731349 0.000000 3.304458 3.401953 3.538406 4.638040 2.490948 5.073394 1.057538 3.084084 4.465991 6.131484 0.000000 3.959840 3.905103 4.406827 5.217065 2.989314 5.607331 1.654817 3.333498 5.345450 6.770894 0.970489 0.000000 3.518663 2.761540 3.528309 3.663248 4.867400 0.978248 5.348579 4.643358 2.812523 2.851958 5.810479 6.421972 0.000000 3.475467 2.907855 3.088615 3.862184 4.807194 1.591807 5.131129 4.323210 1.925527 3.231820 5.496293 6.207395 1.039074 0.000000 3.273695 3.030394 3.378346 4.676172 2.893493 4.452278 1.666864 2.088484 3.899443 5.930449 1.031152 1.625645 5.158239 4.799113 0.000000 3.419384 3.003036 3.474470 3.172693 4.838069 1.595929 5.572026 5.463837 3.087541 1.950133 6.185324 6.826064 1.040446 1.674074 5.670528 0.000000 3.721020 3.500279 2.797079 4.385493 4.886284 2.871242 4.967516 4.191192 0.974449 4.080094 5.176226 6.008820 2.533249 1.501510 4.477684 2.983608 0.000000 4.114820 3.704972 3.261819 4.993470 5.111442 3.191791 4.924155 3.541902 1.541902 4.883466 4.937641 5.724787 3.009812 2.041071 4.120327 3.677498 0.967527 0.000000 3.564754 2.876013 3.467207 4.901018 3.775952 3.652520 2.932360 0.966951 3.249495 5.711241 2.548121 3.055780 4.242935 3.814154 1.525321 4.962828 3.527508 2.977194 0.000000 2.897464 1.996521 2.980128 4.134706 3.371126 2.712238 2.886135 1.543236 2.831242 4.839326 2.848229 3.378782 3.374628 3.079314 1.958829 4.069095 3.110088 2.761330 0.971329 0.000000 3.631756 3.693602 3.787784 2.806782 4.989133 2.863980 6.023049 6.653473 3.914059 0.974513 6.809088 7.456926 2.530269 3.015108 6.489625 1.495843 4.033257 4.862855 6.058112 5.164629 0.000000 4.128982 4.377030 3.989018 3.322653 5.491130 3.553820 6.511500 7.187704 3.968378 1.547987 7.282042 8.004499 3.050792 3.291117 6.971017 2.057226 4.056289 4.970946 6.528450 5.696215 0.966906 0.000000 2.024609 3.183865 2.657948 2.595737 0.966330 4.919993 1.988995 5.316792 4.471875 4.410678 2.987632 3.494604 5.542567 5.430579 3.564113 5.387625 5.387197 5.687388 4.556255 4.223810 5.325080 5.714923 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2283,-1.0947,.0886;.1763,-.1897,-1.0175;.0753,-.3425,1.2874;-.8575,-2.001,-.0053;1.5055,-1.7753,.0341;-1.3591,.9061,-1.3354;2.6383,-.8914,.0586;2.352,2.4497,-1.2012;-.5685,1.4014,1.4248;-2.6146,-1.3608,-.0266;3.3961,-.154,.0802;4.0559,-.3523,-.6033;-2.1397,1.3102,-.9061;-1.7565,1.7549,-.0487;2.9317,.7349,-.1595;-2.7167,.4999,-.6013;-1.0697,2.2083,1.2072;-.3991,2.8709,.9896;2.0324,1.9323,-.4494;1.2271,1.4886,-.7624;-3.378,-.7822,-.2056;-3.8445,-.6949,.6368;1.5939,-2.4491,.7211; 1.1225598 0.6712492 0.5040082 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= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018507021409 -784.018507021 1 7.814128673447e+02 -3.257114825232e+03 9.851345613444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1261.300S Thu Jun 29 15:04:10 2023 -24.66209 -24.65596 -24.65370 -19.19724 -19.19672 -19.15429 -19.15296 -19.15274 -19.14019 -6.87037 -1.21213 -1.17091 -1.16549 -1.10073 -1.09828 -1.04222 -1.04093 -1.03687 -1.02591 -0.59861 -0.59748 -0.58588 -0.58437 -0.57933 -0.55825 -0.55735 -0.55558 -0.53957 -0.51174 -0.50983 -0.45417 -0.45180 -0.43925 -0.43117 -0.42794 -0.42144 -0.41557 -0.41042 -0.40297 -0.40044 -0.38391 -0.37529 -0.35306 -0.35053 -0.34884 -0.34139 -0.01150 0.01371 0.01677 0.03195 0.05880 0.07052 0.08160 0.08784 0.10321 0.11699 0.12099 0.13309 0.14101 0.14248 0.14753 0.15143 0.16211 0.16413 0.16675 0.17594 0.18103 0.18596 0.19096 0.19326 0.20543 0.21190 0.21738 0.22385 0.23042 0.24430 0.24655 0.25055 0.26160 0.26783 0.26942 0.27346 0.28608 0.28895 0.29596 0.30385 0.31442 0.32190 0.32891 0.33625 0.34214 0.35130 0.38058 0.39521 0.40619 0.40662 0.42020 0.44579 0.46401 0.47486 0.48037 0.48377 0.49079 0.49714 0.50175 0.50960 0.52776 0.53624 0.53938 0.55151 0.55770 0.57042 0.58646 0.61579 0.61688 0.62969 0.64817 0.66470 0.67336 0.76489 0.90240 0.91708 0.92799 0.93178 0.93930 0.95617 0.97033 0.97197 0.98800 1.00536 1.01533 1.02061 1.03365 1.04315 1.06551 1.07826 1.08235 1.09110 1.11738 1.16801 1.17565 1.18886 1.21662 1.23782 1.25046 1.26616 1.28242 1.30669 1.31423 1.33356 1.35260 1.36389 1.36550 1.38532 1.39098 1.40126 1.42196 1.42938 1.43156 1.44606 1.44959 1.46347 1.48811 1.49230 1.52405 1.54184 1.55505 1.57392 1.59573 1.61236 1.61488 1.62940 1.65407 1.66770 1.69642 1.71168 1.74114 1.76731 1.80995 1.81467 1.82452 1.83999 1.93328 1.95011 1.98568 1.98803 2.00231 2.00523 2.01259 2.04688 2.07852 2.12021 2.16589 2.19546 2.20761 2.23517 2.27010 2.29390 2.35034 2.36083 2.39019 2.42549 2.43221 2.57507 2.60487 2.61391 2.63471 2.66746 2.67764 2.70901 2.71827 2.74264 2.75878 2.78766 2.79309 2.88636 3.08765 3.10977 3.11523 3.12015 3.14233 3.15442 3.16002 3.19919 3.21340 3.24800 3.25642 3.28505 3.28917 3.29527 3.31224 3.32051 3.44954 3.47321 3.52894 3.64077 3.66026 3.68416 3.76831 3.79939 3.80248 3.80339 3.81500 3.82782 3.83327 3.84363 3.85192 3.85678 3.86681 3.88372 3.89500 3.90738 3.92160 3.94304 3.95783 4.08476 4.20608 4.22571 4.35891 4.64081 4.65244 4.95576 4.96003 4.97311 5.01763 5.10397 5.15925 5.26653 5.33030 5.36083 5.38527 5.52646 5.59347 5.60051 5.60936 5.62833 5.64899 5.72455 5.76911 6.29196 6.36915 6.38911 6.42344 6.47257 6.50879 6.58200 6.60620 6.62746 14.53316 49.83306 49.84498 49.87781 49.88424 49.90295 49.93545 66.82611 66.82858 66.84832 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031453 -0.460400 -0.473943 -0.468853 -0.779566 0.353977 0.558457 0.339090 0.343291 0.338096 -0.588518 0.371221 -0.544725 0.501096 0.530022 0.517489 -0.630144 0.329550 -0.652113 0.353937 -0.643131 0.335890 0.337823 1.00000 6.1484 4.3860 -2.0972 7.8382 -17.7390 -47.0415 -58.4342 0.2256 -14.0126 -11.0037 23.3326 -5.9699 -17.3626 0.2256 -14.0126 -11.0037 86.2397 26.4660 -10.5796 32.9061 -8.5012 -11.3595 10.9314 3.5235 -0.3042 -7.7983 -864.5832 -662.3920 -247.0785 -0.2930 -258.1482 15.9724 -59.1689 -11.2453 -25.5325 -335.3036 -256.9243 -156.8520 -60.2290 -13.8866 28.5745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF56 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.018507 RMSD=1.134e-09 Dipole=2.5251054,1.2774067,-1.2255121 Quadrupole=13.6725371,-4.8013507,-8.8711864,-4.7035034,-14.5300751,-6.444513 PG=C01 [X(B1F3H13O6)] 0 -0.0259701385 -1.2372286137 0.1034506151 0 -0.0807869419 -0.4051010012 -1.0583129112 0 0.0806653184 -0.397754222 1.2481572639 0 -1.2356642705 -1.9690875111 0.2042108863 0 1.1217519292 -2.1086817142 -0.0393681898 0 -1.4671250862 0.8927260861 -1.2884023911 0 2.3657701728 -1.4104018853 -0.2123347778 0 2.4175896497 1.8506181161 -1.693971124 0 -0.2799714473 1.4297174738 1.3176443262 0 -2.869659023 -1.0680985313 0.329008417 0 3.2198699235 -0.7988667452 -0.3345041655 0 3.7548346993 -1.1383888366 -1.0696138091 0 -2.1217533626 1.4382293436 -0.8079262051 0 -1.5754339297 1.8705521117 -0.0370134499 0 2.8642831299 0.1345130078 -0.5906969814 0 -2.7690141037 0.7470003119 -0.3768986677 0 -0.6809585919 2.2892161222 1.0939888786 0 0.0473014035 2.8257211865 0.7506101115 0 2.120692284 1.4361888575 -0.8723302104 0 1.2269862547 1.1034823374 -1.0569246249 0 -3.5566261403 -0.3908010377 0.191099117 0 -3.8984923003 -0.1806866782 1.0708077354 0 1.1945280858 -2.7443703976 0.6847844629 Gaussian 16 29-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.026,-1.2372,.1035;-.0808,-.4051,-1.0583;.0807,-.3978,1.2482;-1.2357,-1.9691,.2042;1.1218,-2.1087,-.0394;-1.4671,.8927,-1.2884;2.3658,-1.4104,-.2123;2.4176,1.8506,-1.694;-.28,1.4297,1.3176;-2.8697,-1.0681,.329;3.2199,-.7989,-.3345;3.7548,-1.1384,-1.0696;-2.1218,1.4382,-.8079;-1.5754,1.8706,-.037;2.8643,.1345,-.5907;-2.769,.747,-.3769;-.681,2.2892,1.094;.0473,2.8257,.7506;2.1207,1.4362,-.8723;1.227,1.1035,-1.0569;-3.5566,-.3908,.1911;-3.8985,-.1807,1.0708;1.1945,-2.7444,.6848; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF56 water 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 706.5622635286 23 23 23 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) -0.0236616966 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.430082 0.000000 1.423531 2.312126 0.000000 1.417438 2.318138 2.300356 0.000000 1.448135 2.320891 2.380936 2.374074 0.000000 2.924190 1.912911 3.239619 3.235961 4.155818 0.000000 2.418704 2.777040 2.894857 3.668238 1.437043 4.599283 0.000000 4.328569 3.425524 4.378643 5.616005 4.482517 4.021573 3.582204 0.000000 2.941324 3.008555 1.864012 3.702021 4.040616 2.913619 4.172177 4.064950 0.000000 2.857630 3.184656 3.162058 1.870105 4.141241 2.903094 5.274461 6.369172 3.731349 0.000000 3.304458 3.401953 3.538406 4.638040 2.490948 5.073394 1.057538 3.084084 4.465991 6.131484 0.000000 3.959840 3.905103 4.406827 5.217065 2.989314 5.607331 1.654817 3.333498 5.345450 6.770894 0.970489 0.000000 3.518663 2.761540 3.528309 3.663248 4.867400 0.978248 5.348579 4.643358 2.812523 2.851958 5.810479 6.421972 0.000000 3.475467 2.907855 3.088615 3.862184 4.807194 1.591807 5.131129 4.323210 1.925527 3.231820 5.496293 6.207395 1.039074 0.000000 3.273695 3.030394 3.378346 4.676172 2.893493 4.452278 1.666864 2.088484 3.899443 5.930449 1.031152 1.625645 5.158239 4.799113 0.000000 3.419384 3.003036 3.474470 3.172693 4.838069 1.595929 5.572026 5.463837 3.087541 1.950133 6.185324 6.826064 1.040446 1.674074 5.670528 0.000000 3.721020 3.500279 2.797079 4.385493 4.886284 2.871242 4.967516 4.191192 0.974449 4.080094 5.176226 6.008820 2.533249 1.501510 4.477684 2.983608 0.000000 4.114820 3.704972 3.261819 4.993470 5.111442 3.191791 4.924155 3.541902 1.541902 4.883466 4.937641 5.724787 3.009812 2.041071 4.120327 3.677498 0.967527 0.000000 3.564754 2.876013 3.467207 4.901018 3.775952 3.652520 2.932360 0.966951 3.249495 5.711241 2.548121 3.055780 4.242935 3.814154 1.525321 4.962828 3.527508 2.977194 0.000000 2.897464 1.996521 2.980128 4.134706 3.371126 2.712238 2.886135 1.543236 2.831242 4.839326 2.848229 3.378782 3.374628 3.079314 1.958829 4.069095 3.110088 2.761330 0.971329 0.000000 3.631756 3.693602 3.787784 2.806782 4.989133 2.863980 6.023049 6.653473 3.914059 0.974513 6.809088 7.456926 2.530269 3.015108 6.489625 1.495843 4.033257 4.862855 6.058112 5.164629 0.000000 4.128982 4.377030 3.989018 3.322653 5.491130 3.553820 6.511500 7.187704 3.968378 1.547987 7.282042 8.004499 3.050792 3.291117 6.971017 2.057226 4.056289 4.970946 6.528450 5.696215 0.966906 0.000000 2.024609 3.183865 2.657948 2.595737 0.966330 4.919993 1.988995 5.316792 4.471875 4.410678 2.987632 3.494604 5.542567 5.430579 3.564113 5.387625 5.387197 5.687388 4.556255 4.223810 5.325080 5.714923 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2283,-1.0947,.0886;.1763,-.1897,-1.0175;.0753,-.3425,1.2874;-.8575,-2.001,-.0053;1.5055,-1.7753,.0341;-1.3591,.9061,-1.3354;2.6383,-.8914,.0586;2.352,2.4497,-1.2012;-.5685,1.4014,1.4248;-2.6146,-1.3608,-.0266;3.3961,-.154,.0802;4.0559,-.3523,-.6033;-2.1397,1.3102,-.9061;-1.7565,1.7549,-.0487;2.9317,.7349,-.1595;-2.7167,.4999,-.6013;-1.0697,2.2083,1.2072;-.3991,2.8709,.9896;2.0324,1.9323,-.4494;1.2271,1.4886,-.7624;-3.378,-.7822,-.2056;-3.8445,-.6949,.6368;1.5939,-2.4491,.7211; 1.1225598 0.6712492 0.5040082 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= 507 RedAO= T EigKep= 5.88D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023359389096 -784.057007107447 -0.033647718351 -784.057155926024 -0.000148818577 -784.057305426583 -0.000149500558 -784.057312978908 -0.000007552326 -784.057313754347 -0.000000775439 -784.057313774365 -0.000000020018 -784.057313781949 -0.000000007584 -784.057313781979 -0.000000000029 -784.057313782 9 7.812977693158e+02 -3.257364680163e+03 9.854607075438e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1417.900S Thu Jun 29 15:07:08 2023 -24.66004 -24.65413 -24.65168 -19.19666 -19.19612 -19.15401 -19.15262 -19.15241 -19.13847 -6.86022 -1.20834 -1.16791 -1.16249 -1.09949 -1.09713 -1.04098 -1.03970 -1.03559 -1.02333 -0.59683 -0.59503 -0.58472 -0.58308 -0.57754 -0.55676 -0.55591 -0.55401 -0.53663 -0.50879 -0.50684 -0.45334 -0.45117 -0.43814 -0.43091 -0.42710 -0.42113 -0.41524 -0.41006 -0.40216 -0.39956 -0.38308 -0.37421 -0.35321 -0.35068 -0.34894 -0.34085 -0.01217 0.01337 0.01593 0.03126 0.05686 0.06905 0.07956 0.08568 0.10082 0.11352 0.11962 0.13092 0.13778 0.14051 0.14494 0.14735 0.15848 0.16070 0.16397 0.17295 0.17664 0.18170 0.18758 0.18976 0.20118 0.20778 0.21218 0.21633 0.22221 0.22905 0.23841 0.24671 0.25527 0.26037 0.26312 0.26721 0.27664 0.28562 0.28713 0.29584 0.30227 0.30906 0.31629 0.32294 0.33534 0.33934 0.36481 0.36902 0.37937 0.38874 0.40049 0.40364 0.43034 0.43650 0.44974 0.46456 0.46636 0.47632 0.47887 0.48031 0.49267 0.50690 0.51065 0.51621 0.52507 0.53073 0.53990 0.54377 0.55542 0.56526 0.58023 0.58422 0.59975 0.61493 0.62015 0.62638 0.63281 0.66042 0.66706 0.67378 0.68467 0.70276 0.70740 0.71937 0.75064 0.76123 0.76934 0.78256 0.80374 0.81660 0.82157 0.82377 0.83155 0.84072 0.85419 0.86846 0.87263 0.89063 0.90147 0.91010 0.91239 0.91501 0.93263 0.94971 0.95722 0.97060 0.97816 0.98934 0.99882 1.00498 1.01694 1.01949 1.03478 1.04289 1.05983 1.06920 1.07782 1.08501 1.10301 1.11052 1.12386 1.12899 1.13397 1.13693 1.14441 1.15192 1.16605 1.19941 1.20965 1.21590 1.22277 1.23002 1.23903 1.24658 1.25329 1.26245 1.27463 1.28731 1.29600 1.31509 1.31754 1.32579 1.33860 1.35137 1.35625 1.37343 1.38078 1.38842 1.39864 1.41042 1.41428 1.43814 1.44590 1.45384 1.46661 1.47551 1.49379 1.50433 1.50994 1.51511 1.53302 1.53924 1.55209 1.56029 1.58185 1.59386 1.60723 1.61910 1.63407 1.64298 1.65580 1.65708 1.66890 1.68075 1.69353 1.71531 1.73672 1.75737 1.76421 1.78320 1.79296 1.81487 1.81704 1.85148 1.86423 1.89818 1.93085 1.94508 1.97112 1.99945 2.00830 2.05782 2.10486 2.11077 2.13247 2.19728 2.22623 2.24376 2.26156 2.27999 2.28756 2.32293 2.32958 2.36903 2.49127 2.56520 2.59507 2.65464 2.69156 2.70920 2.73667 2.74500 2.74710 2.76413 2.76753 2.79148 2.80471 2.83166 2.86307 2.90177 2.92887 2.94981 2.98784 3.01406 3.05107 3.11301 3.13971 3.14266 3.16378 3.20349 3.23631 3.25348 3.26445 3.28812 3.29576 3.30716 3.34028 3.35793 3.36400 3.37786 3.39162 3.39919 3.41264 3.42681 3.43185 3.45296 3.46993 3.47355 3.48889 3.50490 3.52174 3.53809 3.55765 3.57541 3.63149 3.69997 3.72136 3.73994 3.75131 3.81995 3.86947 3.88687 3.89158 4.00548 4.01561 4.02402 4.05388 4.05929 4.07202 4.09407 4.12838 4.13616 4.14763 4.15272 4.19665 4.23237 4.26748 4.29514 4.30041 4.32600 4.33590 4.37039 4.38123 4.53512 4.56091 4.58359 4.60761 4.62634 4.65286 4.67309 4.68339 4.70675 4.72488 4.73690 4.76289 4.76973 4.77415 4.80981 4.82904 4.84378 4.84943 4.87634 4.88904 4.90404 4.92003 4.94505 4.95102 4.95412 4.99350 5.00808 5.02961 5.03321 5.03755 5.07762 5.08261 5.09432 5.12151 5.13257 5.14143 5.14611 5.15956 5.17916 5.20091 5.20890 5.23532 5.24840 5.26307 5.28109 5.28643 5.28800 5.29213 5.29960 5.34818 5.36293 5.38855 5.41055 5.41295 5.41972 5.42656 5.44549 5.47567 5.48661 5.52891 5.56079 5.57765 5.58317 5.59522 5.61241 5.63231 5.63692 5.64406 5.67591 5.72104 5.73487 5.73896 5.74133 5.78821 5.79858 5.85030 5.91060 5.93159 5.94224 6.15200 6.40043 6.47486 6.51303 6.51753 6.58041 6.59245 6.64307 6.64585 6.65343 6.66866 6.67179 6.68777 6.69305 6.70814 6.72148 6.74336 6.77924 6.78889 6.80658 6.85076 6.86617 6.92031 6.95359 6.97685 6.98472 6.99022 7.01833 7.02451 7.05955 7.07313 7.08913 7.10933 7.13097 7.16163 7.21397 7.32375 7.35339 7.38058 7.43425 7.46691 7.66251 8.04544 8.07111 14.35564 14.36274 14.37578 14.38078 14.38740 14.38987 14.39327 14.40244 14.40470 14.41394 14.42219 14.43419 14.44281 14.44684 14.45826 14.46645 14.47736 14.53324 14.65835 14.66373 14.66780 14.66894 14.80835 14.81416 14.91100 14.94505 14.96603 15.04405 15.05253 15.05541 16.02438 19.34136 19.35155 19.35856 19.38184 19.39139 19.39541 19.42942 19.44036 19.49812 19.51358 19.54770 19.55069 19.58852 19.61851 19.63381 49.95663 49.96225 50.01446 50.02751 50.04572 50.15922 66.98368 67.05780 67.06891 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 B F F F O H H H H H O H O H H H O H O H O H H 1.260796 -0.436115 -0.478516 -0.459059 -1.070332 0.338501 0.710145 0.301989 0.383293 0.385597 -0.688078 0.316026 -0.654721 0.612916 0.635435 0.641543 -0.687275 0.295214 -0.705363 0.395468 -0.702634 0.296912 0.308259 1.00000 5.9805 4.4555 -2.0596 7.7369 -16.7776 -46.4581 -57.9254 0.0419 -13.3321 -10.6161 23.6094 -6.0711 -17.5384 0.0419 -13.3321 -10.6161 83.9389 27.2627 -10.3648 31.9770 -7.3340 -11.4166 10.2519 3.6458 -0.0498 -7.8259 -848.1614 -657.8749 -245.6924 -0.6679 -248.1464 14.7505 -56.9676 -10.7696 -25.0192 -331.9525 -253.8817 -155.6541 -58.0672 -13.4618 26.9877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-037 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF56 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0573138 RMSD=6.774e-09 Dipole=2.4660727,1.3154548,-1.2056605 Quadrupole=13.9604214,-4.8030318,-9.1573896,-4.8170445,-14.0310092,-6.2304446 PG=C01 [X(B1F3H13O6)] 0 -0.0259701385 -1.2372286137 0.1034506151 0 -0.0807869419 -0.4051010012 -1.0583129112 0 0.0806653184 -0.397754222 1.2481572639 0 -1.2356642705 -1.9690875111 0.2042108863 0 1.1217519292 -2.1086817142 -0.0393681898 0 -1.4671250862 0.8927260861 -1.2884023911 0 2.3657701728 -1.4104018853 -0.2123347778 0 2.4175896497 1.8506181161 -1.693971124 0 -0.2799714473 1.4297174738 1.3176443262 0 -2.869659023 -1.0680985313 0.329008417 0 3.2198699235 -0.7988667452 -0.3345041655 0 3.7548346993 -1.1383888366 -1.0696138091 0 -2.1217533626 1.4382293436 -0.8079262051 0 -1.5754339297 1.8705521117 -0.0370134499 0 2.8642831299 0.1345130078 -0.5906969814 0 -2.7690141037 0.7470003119 -0.3768986677 0 -0.6809585919 2.2892161222 1.0939888786 0 0.0473014035 2.8257211865 0.7506101115 0 2.120692284 1.4361888575 -0.8723302104 0 1.2269862547 1.1034823374 -1.0569246249 0 -3.5566261403 -0.3908010377 0.191099117 0 -3.8984923003 -0.1806866782 1.0708077354 0 1.1945280858 -2.7443703976 0.6847844629