Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF69 water EM64L-G16RevC.01 28-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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1335,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3935;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7074,-1.5197,.3957;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141410/Gau-32180.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141410/" 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/ CONF69 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 3 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 1.3951 1.4217 1.3946 1.4645 1.839 1.3529 0.9644 0.98 1.081 0.9647 0.9654 0.9653 0.9688 1.0357 1.0425 1.0438 1.4676 1.4807 1.4638 0.9659 0.9647 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.4724 109.7009 111.0524 109.2297 110.2077 108.1595 113.4937 122.1104 113.8254 111.3569 160.4344 107.8949 108.5063 107.6153 104.9905 106.6995 107.7623 107.7422 104.4599 105.4705 108.0375 104.595 109.1116 108.6315 104.6307 106.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 2 1 8 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 176.4627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2462 178.5431 178.8905 179.5839 178.9385 179.1795 179.7687 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 35.3139 -84.2208 157.0858 -149.0054 72.6535 90.7657 -47.5755 -28.5805 -166.9217 15.6265 -15.9715 100.0724 124.7632 -119.193 34.0719 -80.1364 40.8108 153.9187 157.1483 -89.7438 -117.6338 -7.0055 -4.9744 105.6539 145.645 33.508 33.6626 -78.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 654.7187617923 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= 1.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00093 0.00191 0.00259 0.00427 0.00456 0.01453 0.01666 0.01975 0.02074 0.02977 0.03107 0.03117 0.03689 0.04200 0.04667 0.04768 0.05002 0.05274 0.05770 0.06085 0.07010 0.07111 0.08827 0.09317 0.09836 0.11417 0.11593 0.11801 0.12154 0.12496 0.13425 0.14015 0.14606 0.15646 0.15794 0.16024 0.16243 0.16662 0.17578 0.18688 0.19833 0.22770 0.26732 0.34479 0.35895 0.36327 0.38533 0.40397 0.42577 0.43575 0.45545 0.48825 0.50847 0.53716 0.54200 0.54386 0.54515 0.54545 0.54665 0.55366 0.56793 1.15074 -3.63268054e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.68125 2.71248 2.67382 2.73629 3.32708 2.68530 1.82569 1.86178 2.00305 1.82820 1.82707 1.82707 1.83399 1.94582 1.95543 1.95568 2.85907 2.86544 2.86333 1.83959 1.82799 1.84014 1.87933 1.91108 1.94767 1.89744 1.94348 1.88430 2.05196 2.04343 1.97066 1.94043 2.72655 1.89433 1.92033 1.89336 1.82162 1.81828 1.85480 1.95149 1.84530 1.74543 1.93393 1.83808 1.93926 1.94597 1.84393 1.75448 3.11784 2.97059 3.15303 2.98244 3.13158 3.10930 3.14142 3.16794 1.06814 -1.00083 -3.07462 -2.93399 1.06210 1.24857 -1.03852 -0.83306 -3.12015 -0.00144 -0.34529 1.72328 1.96444 -2.25018 0.98687 -0.95549 0.22571 2.26296 2.29847 -1.94747 -2.54909 -0.62394 -0.67075 1.25439 2.48643 0.55981 0.60320 -1.32341 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00028 0.00004 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00005 -0.00010 -0.00019 -0.00016 0.00039 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00023 -0.00014 -0.00000 0.00014 -0.00014 -0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00009 0.00003 -0.00002 0.00002 -0.00015 -0.00001 0.00006 -0.00011 -0.00002 -0.00006 -0.00003 0.00005 -0.00005 -0.00006 0.00001 0.00004 -0.00001 -0.00011 -0.00007 -0.00006 -0.00005 0.00048 0.00042 0.00046 0.00040 0.00048 0.00042 -0.00069 -0.00029 -0.00033 -0.00028 -0.00032 0.00022 0.00029 0.00054 0.00047 0.00050 0.00043 0.00043 0.00042 0.00046 0.00045 0.00019 0.00028 0.00019 0.00029 0.00002 0.00002 -0.00001 -0.00001 0.00009 0.00015 -0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00018 -0.00010 0.00008 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00005 0.00003 -0.00002 -0.00013 0.00001 -0.00008 0.00002 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00016 0.00002 -0.00001 -0.00006 -0.00003 -0.00002 -0.00012 -0.00003 0.00013 0.00003 0.00002 -0.00000 0.00004 0.00000 -0.00009 0.00034 0.00032 0.00033 -0.00017 -0.00011 -0.00014 -0.00009 -0.00018 -0.00012 -0.00053 0.00034 0.00032 0.00032 0.00030 0.00030 0.00034 0.00011 0.00008 0.00010 0.00007 -0.00001 0.00008 0.00002 0.00011 -0.00016 -0.00006 -0.00018 -0.00008 -0.00001 -0.00001 0.00002 0.00000 -0.00019 0.00019 -0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00000 0.00000 0.00008 0.00007 -0.00011 -0.00037 -0.00026 0.00047 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00003 0.00024 -0.00020 0.00003 0.00012 -0.00027 0.00001 -0.00010 0.00000 0.00006 0.00004 -0.00014 0.00004 -0.00003 0.00018 -0.00013 -0.00001 0.00000 -0.00013 -0.00004 -0.00018 -0.00006 0.00017 -0.00001 -0.00004 0.00000 0.00008 -0.00001 -0.00021 0.00027 0.00026 0.00028 0.00032 0.00031 0.00032 0.00031 0.00030 0.00029 -0.00122 0.00005 -0.00002 0.00004 -0.00002 0.00052 0.00063 0.00065 0.00055 0.00060 0.00050 0.00042 0.00050 0.00048 0.00056 0.00003 0.00023 0.00001 0.00021 2.68124 2.71248 2.67383 2.73629 3.32689 2.68549 1.82569 1.86180 2.00299 1.82820 1.82708 1.82707 1.83399 1.94591 1.95550 1.95557 2.85870 2.86519 2.86380 1.83959 1.82799 1.84013 1.87932 1.91108 1.94768 1.89746 1.94348 1.88427 2.05221 2.04324 1.97069 1.94055 2.72628 1.89434 1.92022 1.89336 1.82168 1.81831 1.85466 1.95153 1.84527 1.74561 1.93380 1.83807 1.93926 1.94584 1.84390 1.75431 3.11778 2.97076 3.15302 2.98240 3.13158 3.10938 3.14141 3.16773 1.06841 -1.00056 -3.07434 -2.93367 1.06241 1.24889 -1.03821 -0.83276 -3.11986 -0.00266 -0.34524 1.72326 1.96447 -2.25021 0.98739 -0.95486 0.22636 2.26351 2.29907 -1.94697 -2.54866 -0.62344 -0.67026 1.25496 2.48646 0.56004 0.60322 -1.32320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001443 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.816332e-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 3 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 1.4189 1.4354 1.4149 1.448 1.7606 1.421 0.9661 0.9852 1.06 0.9674 0.9668 0.9668 0.9705 1.0297 1.0348 1.0349 1.513 1.5163 1.5152 0.9735 0.9673 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6774 109.4967 111.5934 108.715 111.3531 107.9623 117.5689 117.0801 112.9106 111.1785 156.2197 108.5373 110.0266 108.4815 104.3713 104.1795 106.2722 111.8122 105.7277 100.0061 110.8062 105.3142 111.1115 111.4959 105.6497 100.5244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 2 1 8 1 2 -1 -1 -1 -1 -2 -2 -2 178.6392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2022 180.6553 170.8815 179.4262 178.1498 179.9904 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 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 61.1999 -57.3431 -176.1625 -168.1052 60.854 71.5379 -59.5029 -47.7308 -178.7716 -0.0824 -19.7834 98.7367 112.5539 -128.926 56.5437 -54.7457 12.932 129.6578 131.6925 -111.5817 -146.0518 -35.7494 -38.4309 71.8715 142.4617 32.0747 34.561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0198893281 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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1334,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3936;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7075,-1.5197,.3956;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; 0.000000 1.395119 0.000000 1.421668 2.285687 0.000000 1.394634 2.281048 2.296122 0.000000 1.464506 2.357760 2.367339 2.315792 0.000000 2.736376 2.774329 1.839041 3.311346 4.010336 0.000000 2.466033 3.574106 3.207488 2.693992 1.352863 4.973626 0.000000 4.886623 5.390909 6.087409 4.714075 3.876794 7.619175 3.206137 0.000000 4.081993 3.599218 4.339120 3.649710 5.474957 3.425336 6.266709 7.804402 0.000000 4.891751 3.770508 4.851760 5.495664 6.025446 3.563388 7.283762 9.022399 3.615759 0.000000 3.453933 4.598654 4.112795 3.386396 2.432669 5.883783 1.080965 2.952358 7.031093 8.315218 0.000000 3.573537 4.838471 4.075990 3.218241 2.900481 5.771520 1.658509 3.594022 6.823405 8.446816 0.968806 0.000000 3.473791 3.221775 2.781909 3.889311 4.826929 0.980029 5.824268 8.296548 2.957163 2.962043 6.736770 6.604331 0.000000 3.428802 3.185278 3.043251 3.480650 4.879575 1.604909 5.778646 8.029480 1.987312 3.180442 6.631044 6.426386 1.042476 0.000000 3.916948 4.882087 4.821971 3.688943 2.903891 6.515460 1.718126 2.001933 7.232900 8.644018 1.035730 1.618222 7.304012 7.100251 0.000000 3.671405 3.035901 3.200791 4.286789 4.942423 1.624173 6.092740 8.374451 3.141826 1.994369 7.081728 7.079803 1.043825 1.685306 7.585531 0.000000 3.787611 3.607525 3.811336 3.301526 5.223240 2.887546 5.931715 7.781625 0.965391 3.990147 6.659083 6.360005 2.508686 1.467622 6.969660 3.005094 0.000000 3.165243 3.221215 3.383861 2.439414 4.533806 2.958279 5.115390 6.912851 1.526610 4.525457 5.783674 5.461290 2.895959 1.960367 6.061547 3.431757 0.965865 0.000000 4.869988 5.573089 5.984474 4.498423 3.944401 7.553864 3.023439 0.964736 7.733917 9.264088 2.516155 2.965712 8.252142 7.938387 1.480676 8.449040 7.620315 6.704149 0.000000 5.737362 6.493213 6.776997 5.379800 4.727358 8.406076 3.687335 1.526546 8.668432 10.205784 2.982078 3.397982 9.135644 8.840728 2.014529 9.355859 8.526923 7.598559 0.964677 0.000000 4.351179 3.328832 4.158875 5.136924 5.423638 2.936272 6.705310 8.668573 3.879989 0.965301 7.755234 7.910490 2.507544 2.991286 8.165812 1.463837 4.059793 4.482567 8.899152 9.817950 0.000000 3.853608 2.687189 3.904525 4.745552 4.777846 3.099099 6.097525 7.886810 4.024307 1.527770 7.163128 7.412075 2.928512 3.322328 7.513326 1.971892 4.258309 4.496097 8.184073 9.096986 0.965195 0.000000 2.053234 2.708426 2.543597 3.170165 0.964357 4.152841 1.926257 4.396379 6.066003 6.092771 2.929207 3.498224 5.007179 5.248681 3.489076 5.030659 5.810542 5.217869 4.561573 5.258916 5.390305 4.722663 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:-.2017,-.3011,.1624;.6164,-.6924,-.8978;.5175,-.479,1.3758;-.5411,1.0444,.0226;-1.4393,-1.0836,.1885;2.3156,-.1257,1.2208;-2.6046,-.5712,.6464;-4.6878,-.2954,-1.7751;2.6714,2.244,-1.2268;4.3089,-.9564,-1.6137;-3.5619,-.1721,.9513;-3.3998,.6452,1.4457;3.1637,.2058,.8584;2.921,1.0985,.3778;-4.0999,.0767,.1021;3.4653,-.4769,.1287;2.4831,2.333,-.2842;1.5188,2.3267,-.2293;-4.8414,.4103,-1.1355;-5.7885,.3737,-.9558;3.8613,-1.4349,-.9048;3.0473,-1.7619,-1.3074;-1.318,-1.9949,.4796; 1.5473756 0.3581628 0.3409911 -24.65065 -24.64491 -24.64116 -19.18842 -19.18405 -19.16047 -19.15952 -19.15877 -19.13656 -6.85678 -1.20542 -1.16130 -1.15714 -1.09422 -1.08797 -1.05112 -1.04656 -1.04394 -1.02155 -0.59198 -0.58556 -0.58353 -0.58254 -0.57693 -0.55908 -0.55785 -0.55739 -0.53529 -0.50810 -0.50196 -0.45877 -0.44946 -0.43318 -0.42598 -0.42288 -0.41749 -0.41423 -0.40266 -0.39484 -0.38916 -0.37249 -0.36795 -0.35665 -0.35509 -0.35378 -0.33596 -0.01037 0.00517 0.02065 0.02876 0.04881 0.06398 0.07753 0.09768 0.10255 0.11456 0.11873 0.12588 0.13147 0.13751 0.14659 0.14895 0.15841 0.15955 0.16269 0.16944 0.17421 0.17692 0.18170 0.18859 0.19227 0.19661 0.20997 0.21191 0.22002 0.22684 0.23392 0.25327 0.25724 0.26237 0.26929 0.27407 0.27653 0.28489 0.28896 0.29197 0.30311 0.31556 0.32483 0.33489 0.33869 0.35186 0.36004 0.36220 0.37260 0.39913 0.42293 0.43428 0.43809 0.45596 0.47428 0.47708 0.48940 0.49219 0.50349 0.51053 0.51427 0.52590 0.53387 0.54446 0.55283 0.56240 0.58263 0.59841 0.60407 0.61429 0.62846 0.63644 0.65406 0.75190 0.89034 0.91024 0.91726 0.93044 0.93314 0.94132 0.95723 0.96639 0.97573 0.99287 0.99658 1.00785 1.01354 1.02683 1.03736 1.04405 1.06081 1.08084 1.10411 1.14609 1.15671 1.18370 1.22468 1.24138 1.24648 1.25798 1.28353 1.28831 1.31447 1.31607 1.34158 1.35006 1.36805 1.38164 1.39197 1.40598 1.40705 1.41794 1.42752 1.43837 1.45099 1.45867 1.47092 1.48601 1.49262 1.54030 1.56270 1.56595 1.59111 1.61389 1.61567 1.64059 1.64783 1.65501 1.66193 1.68896 1.74681 1.75324 1.79058 1.82386 1.83894 1.86839 1.91380 1.95558 1.95790 1.97192 1.97991 1.99082 2.02146 2.02839 2.03512 2.04422 2.08633 2.12056 2.16543 2.22471 2.27461 2.28588 2.32152 2.33816 2.34595 2.38346 2.42339 2.53770 2.56285 2.58172 2.60223 2.61036 2.61814 2.66247 2.66938 2.70222 2.76358 2.80985 2.81909 2.85402 3.09036 3.10337 3.11412 3.12668 3.15054 3.16086 3.17690 3.18882 3.24513 3.27227 3.27743 3.28327 3.28672 3.29575 3.30072 3.30402 3.47460 3.49337 3.50801 3.61400 3.68473 3.69117 3.77313 3.79251 3.80108 3.81766 3.82640 3.83481 3.83748 3.84995 3.85817 3.86361 3.87364 3.88231 3.88934 3.89876 3.91857 3.95774 3.97941 4.10192 4.24203 4.26060 4.38560 4.64295 4.65893 4.93860 4.94817 4.95567 5.00156 5.07227 5.14938 5.27359 5.32351 5.36163 5.39013 5.52176 5.57750 5.58047 5.58872 5.67027 5.68462 5.78936 5.88696 6.27648 6.31164 6.37611 6.39578 6.46505 6.47340 6.52284 6.57024 6.62172 14.55931 49.83653 49.84850 49.87450 49.88417 49.89731 49.92170 66.82362 66.83665 66.84628 1-A. -4.8454 -0.8403 -4.0076 6.3439 29.0427 -53.4480 -49.6478 4.4850 -12.0628 1.5300 53.7271 -28.7637 -24.9634 4.4850 -12.0628 1.5300 -259.6791 -14.5596 -21.5067 -8.6584 0.0758 -104.0141 3.7939 1.3849 -7.0619 -20.6988 -668.3794 -461.4432 -266.6936 23.5810 31.9272 8.8089 -20.4252 -38.2897 17.9374 -583.8069 -313.2521 -104.6356 75.1923 -49.6101 0.6484 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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; 0.000000 1.418856 0.000000 1.435385 2.304418 0.000000 1.414924 2.314136 2.316388 0.000000 1.447982 2.371070 2.381290 2.315667 0.000000 2.738484 3.068971 1.760613 3.047505 4.021041 0.000000 2.447297 3.668353 3.027883 2.743835 1.421000 4.639187 0.000000 4.830967 5.680564 5.885865 4.316235 4.006041 7.187203 3.271017 0.000000 4.343242 4.567972 4.456074 3.343016 5.599564 3.560022 5.945097 6.959228 0.000000 4.284263 3.338261 4.427074 4.396478 5.604754 3.550112 6.711926 8.385080 3.865779 0.000000 3.400076 4.685282 3.810697 3.434027 2.480773 5.321231 1.059971 3.030908 6.405909 7.611615 0.000000 3.506649 4.896208 3.641853 3.369711 2.946315 4.958629 1.649094 3.606461 5.990108 7.548197 0.970504 0.000000 3.439687 3.539068 2.691658 3.501152 4.818215 0.985214 5.464628 7.771421 3.064506 3.058719 6.134477 5.742152 0.000000 3.451651 3.707192 2.977380 3.089478 4.834417 1.596079 5.335966 7.296821 2.076263 3.263048 5.921303 5.478839 1.034769 0.000000 3.890971 5.087784 4.544666 3.646778 2.983375 5.972288 1.712112 2.068173 6.533027 7.962238 1.029685 1.623482 6.704957 6.366530 0.000000 3.433461 3.110874 2.968187 3.624536 4.848931 1.594113 5.722517 7.925048 3.281720 2.074675 6.513101 6.257130 1.034903 1.655868 7.039069 0.000000 3.756385 4.214598 3.693116 2.816686 4.992421 2.860415 5.246930 6.578930 0.966844 4.051242 5.675466 5.194822 2.538429 1.512956 5.900953 2.994812 0.000000 2.994247 3.557293 3.213524 1.893346 4.146779 2.856024 4.403169 5.656052 1.546831 4.073396 4.870332 4.489398 2.813678 1.936102 5.045089 3.146797 0.973471 0.000000 4.937568 5.974410 5.799951 4.414308 4.108895 7.105078 3.080108 0.967440 7.008931 8.691535 2.545973 2.997205 7.730040 7.252266 1.516328 8.005401 6.531486 5.656051 0.000000 5.746606 6.778755 6.565839 5.332413 4.777468 7.946106 3.685152 1.538179 7.967005 9.601586 3.028914 3.535410 8.611737 8.166572 2.071619 8.898460 7.472504 6.605945 0.967330 0.000000 3.733546 2.821979 3.691475 4.099292 5.045426 2.867415 6.177857 8.175453 4.082877 0.966845 7.098169 7.033180 2.542117 2.997732 7.552497 1.515208 4.037326 3.999728 8.421580 9.304354 0.000000 2.973005 1.896486 3.204624 3.460647 4.203577 2.863944 5.408549 7.353999 4.165265 1.546265 6.371117 6.406089 2.828525 3.181203 6.793932 1.945010 4.043822 3.771845 7.643289 8.505063 0.973761 0.000000 2.029583 2.625588 2.622735 3.179322 0.966114 4.321797 1.986094 4.685965 6.356420 5.903255 2.971684 3.494934 5.176604 5.367458 3.593778 5.151867 5.731213 4.944757 4.781853 5.332526 5.246440 4.405058 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:-.0309,-.7695,-.0245;.8682,-1.4945,-.8485;.5737,-.6388,1.2707;-.2296,.5228,-.5653;-1.321,-1.4217,.0592;2.1039,.226,1.3722;-2.3862,-.6772,.6338;-4.3994,.463,-1.6785;2.0769,2.909,-.9675;3.9387,-.4197,-1.5977;-3.1953,-.1258,1.0399;-2.8363,.6047,1.5685;2.8793,.7294,1.0316;2.4641,1.5455,.5496;-3.7678,.2707,.2815;3.2697,.1224,.2899;1.6388,2.5924,-.1659;.8956,2.0426,-.4709;-4.6236,.8576,-.8241;-5.5591,.6537,-.6861;3.6193,-.8677,-.8026;2.7337,-1.2037,-1.0282;-1.2701,-2.3085,.4393; 1.3378781 0.4247577 0.3806381 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= 307 306 306 307 307 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= 2.11D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -1.90631764e+00 -3.30610170e-01 -1.57671366e+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 0.005075640 -0.004429703 -0.003240166 -0.007204067 -0.004984286 0.005388885 -0.006394590 0.003933868 -0.005458464 0.004149187 0.007144083 0.004011954 -0.000071631 -0.001501817 0.000015780 0.001470626 -0.000608420 -0.000983756 -0.000505684 -0.000162162 0.000848727 -0.001740811 -0.002327643 0.002019194 -0.001037585 -0.000447965 0.002798040 -0.001936217 0.000559638 0.002210656 0.001876498 0.000906120 -0.000498983 0.000275661 0.001283747 -0.000635338 -0.000025632 -0.000277673 -0.000892412 -0.001059959 -0.001125191 -0.001622071 -0.001341139 0.000924272 -0.002012947 0.001370663 0.002297869 -0.001025422 -0.000755922 0.001908788 0.001127179 0.004270816 -0.000652412 -0.001571601 0.000613245 0.000671639 0.001066341 0.003365580 0.000220294 -0.000554246 -0.001779223 -0.000412490 -0.000531329 0.002546003 -0.002414144 -0.000396551 -0.001161459 -0.000506412 -0.000063469 0.007204067 0.002567952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016171151527 -784.016171881135 -0.000000729608 -784.016171884005 -0.000000002870 -784.016171888193 -0.000000004188 -784.016171888312 -0.000000000119 -784.016171888 5 7.814078291647e+02 -3.183207993161e+03 9.489989959506e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT13507.600S Wed Jun 28 15:30:54 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 1.032689 -0.452484 -0.455395 -0.466591 -0.864682 0.383628 0.597144 0.342890 0.327663 0.335462 -0.627600 0.354985 -0.660012 0.539343 0.545050 0.563138 -0.602649 0.335065 -0.638297 0.348059 -0.612649 0.337410 0.337834 1.00000 -24.65614 -24.65520 -24.65326 -19.19499 -19.19485 -19.15744 -19.15243 -19.15202 -19.13991 -6.86851 -1.20958 -1.16716 -1.16490 -1.09910 -1.09591 -1.04342 -1.04104 -1.03628 -1.02566 -0.59795 -0.59091 -0.58988 -0.58539 -0.58061 -0.55663 -0.55602 -0.55404 -0.53911 -0.51277 -0.50703 -0.45672 -0.44958 -0.43634 -0.43217 -0.42452 -0.41721 -0.41346 -0.40669 -0.40184 -0.39703 -0.38183 -0.37570 -0.35583 -0.34981 -0.34917 -0.34060 -0.00992 0.00862 0.02156 0.02907 0.05010 0.06727 0.07991 0.09366 0.10628 0.11945 0.12257 0.12700 0.12813 0.14333 0.14820 0.14918 0.15580 0.16111 0.16518 0.16858 0.17435 0.17991 0.18584 0.18752 0.19504 0.20408 0.20675 0.21701 0.22434 0.23174 0.23464 0.24698 0.25635 0.26095 0.26750 0.27772 0.27930 0.28593 0.29049 0.29381 0.30235 0.31136 0.31368 0.32245 0.32455 0.34505 0.35225 0.36103 0.37601 0.41254 0.42252 0.44020 0.46611 0.47320 0.47700 0.48413 0.49325 0.49836 0.50055 0.50087 0.51668 0.52728 0.53902 0.54601 0.56018 0.56567 0.58224 0.59324 0.60398 0.61708 0.62506 0.63477 0.66755 0.76210 0.90552 0.91141 0.92169 0.93239 0.94431 0.95613 0.95911 0.97738 0.98449 0.99889 1.00496 1.00796 1.01452 1.03279 1.04106 1.06331 1.07412 1.08281 1.10446 1.17061 1.17339 1.19117 1.20915 1.22293 1.24626 1.26003 1.27386 1.28089 1.30055 1.32114 1.35229 1.36210 1.36657 1.36862 1.37952 1.39031 1.40167 1.41086 1.42111 1.43512 1.43693 1.44633 1.46071 1.47704 1.49360 1.52594 1.53425 1.57928 1.58117 1.59365 1.60355 1.61150 1.63972 1.65355 1.67196 1.69618 1.71450 1.76737 1.78735 1.82671 1.83140 1.85702 1.90913 1.94737 1.95977 1.97002 1.98712 2.00078 2.00529 2.04639 2.05428 2.11018 2.17664 2.18956 2.21035 2.21564 2.25641 2.27556 2.31625 2.34885 2.37126 2.40404 2.43048 2.52015 2.55876 2.58906 2.60597 2.62462 2.65833 2.67308 2.68909 2.70935 2.75192 2.79457 2.79504 2.87496 3.10123 3.10760 3.11041 3.12018 3.13350 3.15212 3.16804 3.18468 3.23855 3.25564 3.25684 3.27522 3.27690 3.28614 3.30347 3.31857 3.45086 3.50434 3.51906 3.63425 3.67844 3.69862 3.76589 3.78818 3.80201 3.81023 3.82008 3.82275 3.82717 3.83712 3.84475 3.85272 3.85905 3.88570 3.89168 3.89832 3.90903 3.94719 3.95486 4.08217 4.20619 4.22704 4.36279 4.63678 4.65896 4.93929 4.94943 4.95914 5.00681 5.07228 5.17278 5.26727 5.33270 5.34423 5.38008 5.51600 5.57903 5.59492 5.60656 5.64113 5.65346 5.70516 5.81870 6.28382 6.29113 6.38409 6.39781 6.47890 6.49346 6.57571 6.60083 6.63358 14.53065 49.82966 49.84313 49.87294 49.88214 49.89808 49.93408 66.82107 66.82371 66.83872 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 1.083101 -0.490531 -0.480233 -0.478945 -0.795375 0.383762 0.580243 0.343364 0.332448 0.330077 -0.610225 0.364671 -0.579281 0.504682 0.551761 0.505253 -0.628975 0.339390 -0.646177 0.346494 -0.623282 0.335838 0.331939 1.00000 -2.39315682e+00 1.07909969e+00 -8.81377069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0828 2.7428 -2.2402 7.0386 11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739 42.8991 -24.3434 -18.5557 9.5276 -7.9565 -5.4739 -227.0886 -8.7500 -15.4443 4.5031 38.1574 -76.0107 -6.7133 11.3815 -5.9685 -18.1499 -781.7567 -553.4008 -247.0619 37.5276 69.4521 83.0102 -66.6181 -17.5205 -0.7835 -503.7714 -276.8471 -131.0603 -10.4745 -53.9068 -10.3982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0161719 6.594E-9 9.079E-6 26.366221,-16.7884303,-9.5777907,-13.6640005,-11.7395723,3.2244869 C01 [X(B1F3H13O6)] 2.5474111 -0.035041 1.0853341 0.000000881 0.000007553 0.000011606 -0.000000728 0.000001362 -0.000007448 -0.000005308 0.000002745 -0.000011978 0.000001296 -0.000005529 0.000001607 -0.000012354 -0.000005087 -0.000011096 -0.000005182 0.000016041 -0.000001081 0.000021841 0.000018351 0.000002962 0.000002711 -0.000008001 -0.000003420 -0.000002718 -0.000012561 0.000010958 0.000000985 -0.000007224 -0.000000038 -0.000012335 0.000008881 -0.000012814 0.000002110 0.000006896 0.000001638 0.000003859 -0.000006481 0.000004283 0.000009391 0.000007056 0.000030335 0.000004956 -0.000005584 0.000009258 0.000007747 0.000008124 -0.000002790 -0.000009202 -0.000017208 -0.000013923 0.000004061 -0.000005186 0.000014894 -0.000010203 -0.000001310 0.000002058 0.000001081 -0.000003429 -0.000006700 -0.000011105 -0.000012134 -0.000002108 0.000003364 0.000005677 -0.000009270 0.000004851 0.000007049 -0.000006933 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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF69 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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; Optimization basicity/ CONF69 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/CONF69/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 3 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 1.4189 1.4354 1.4149 1.448 1.7606 1.421 0.9661 0.9852 1.06 0.9674 0.9668 0.9668 0.9705 1.0297 1.0348 1.0349 1.513 1.5163 1.5152 0.9735 0.9673 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6774 109.4967 111.5934 108.715 111.3531 107.9623 117.5689 117.0801 112.9106 111.1785 156.2197 108.5373 110.0266 108.4815 104.3713 104.1795 106.2722 111.8122 105.7277 100.0061 110.8062 105.3142 111.1115 111.4959 105.6497 100.5244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 2 1 8 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 178.6392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2022 180.6553 170.8815 179.4262 178.1498 179.9904 181.5095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 61.1999 -57.3431 -176.1625 -168.1052 60.854 71.5379 -59.5029 -47.7308 -178.7716 -0.0824 -19.7834 98.7367 112.5539 -128.926 56.5437 -54.7457 12.932 129.6578 131.6925 -111.5817 -146.0518 -35.7494 -38.4309 71.8715 142.4617 32.0747 34.561 -75.826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00080 0.00108 0.00168 0.00249 0.00354 0.00496 0.00970 0.01011 0.01175 0.01293 0.01343 0.01726 0.02002 0.02315 0.02504 0.02585 0.02679 0.02829 0.02902 0.02978 0.03369 0.03780 0.04067 0.04282 0.04401 0.04516 0.04663 0.04760 0.05400 0.06091 0.07547 0.08212 0.08437 0.08555 0.08771 0.08949 0.09380 0.09536 0.09759 0.11266 0.13617 0.17225 0.19108 0.25024 0.25977 0.29346 0.31085 0.32765 0.35241 0.35324 0.38625 0.44177 0.46020 0.48724 0.49501 0.51017 0.51968 0.52101 0.52172 0.52248 0.52480 0.88061 Angle between quadratic step and forces= 70.96 degrees. 1 2 3 0.00140471 0.00000109 0.00000000 0.00000074 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.68125 2.71248 2.67382 2.73629 3.32708 2.68530 1.82569 1.86178 2.00305 1.82820 1.82707 1.82707 1.83399 1.94582 1.95543 1.95568 2.85907 2.86544 2.86333 1.83959 1.82799 1.84014 1.87933 1.91108 1.94767 1.89744 1.94348 1.88430 2.05196 2.04343 1.97066 1.94043 2.72655 1.89433 1.92033 1.89336 1.82162 1.81828 1.85480 1.95149 1.84530 1.74543 1.93393 1.83808 1.93926 1.94597 1.84393 1.75448 3.11784 2.97059 3.15303 2.98244 3.13158 3.10930 3.14142 3.16794 1.06814 -1.00083 -3.07462 -2.93399 1.06210 1.24857 -1.03852 -0.83306 -3.12015 -0.00144 -0.34529 1.72328 1.96444 -2.25018 0.98687 -0.95549 0.22571 2.26296 2.29847 -1.94747 -2.54909 -0.62394 -0.67075 1.25439 2.48643 0.55981 0.60320 -1.32341 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00004 -0.00007 0.00102 0.00099 -0.00002 -0.00006 -0.00040 0.00001 0.00001 0.00000 0.00001 0.00019 0.00045 -0.00030 -0.00179 -0.00060 0.00121 0.00002 0.00001 0.00001 -0.00007 -0.00008 0.00006 0.00011 0.00005 -0.00008 0.00014 -0.00004 0.00013 0.00028 -0.00077 0.00001 -0.00025 0.00009 0.00013 0.00005 -0.00011 -0.00018 0.00000 0.00056 0.00006 -0.00001 -0.00024 -0.00010 -0.00006 -0.00060 -0.00013 0.00063 -0.00012 -0.00025 -0.00003 0.00013 -0.00027 -0.00036 0.00040 0.00047 0.00046 0.00177 0.00126 0.00178 0.00127 0.00166 0.00115 -0.00222 0.00049 0.00045 0.00097 0.00093 0.00057 0.00063 0.00087 0.00067 0.00082 0.00062 0.00039 0.00070 0.00060 0.00091 0.00051 0.00099 0.00047 0.00095 0.00007 -0.00001 0.00004 -0.00007 0.00102 0.00099 -0.00002 -0.00006 -0.00040 0.00001 0.00001 0.00000 0.00001 0.00019 0.00045 -0.00030 -0.00179 -0.00060 0.00121 0.00002 0.00001 0.00001 -0.00007 -0.00008 0.00006 0.00011 0.00005 -0.00008 0.00014 -0.00004 0.00013 0.00028 -0.00077 0.00001 -0.00025 0.00009 0.00013 0.00005 -0.00011 -0.00018 0.00000 0.00056 0.00006 -0.00001 -0.00024 -0.00010 -0.00006 -0.00060 -0.00013 0.00063 -0.00012 -0.00025 -0.00003 0.00013 -0.00027 -0.00036 0.00040 0.00047 0.00046 0.00177 0.00126 0.00178 0.00127 0.00166 0.00115 -0.00222 0.00049 0.00045 0.00097 0.00093 0.00057 0.00063 0.00087 0.00067 0.00082 0.00062 0.00039 0.00070 0.00060 0.00091 0.00051 0.00099 0.00047 0.00095 2.68132 2.71247 2.67386 2.73622 3.32810 2.68629 1.82567 1.86172 2.00266 1.82820 1.82709 1.82707 1.83399 1.94601 1.95588 1.95538 2.85728 2.86484 2.86454 1.83961 1.82800 1.84015 1.87925 1.91100 1.94774 1.89755 1.94353 1.88422 2.05210 2.04339 1.97079 1.94071 2.72578 1.89434 1.92008 1.89345 1.82175 1.81832 1.85469 1.95132 1.84530 1.74600 1.93399 1.83807 1.93902 1.94587 1.84387 1.75388 3.11772 2.97122 3.15291 2.98220 3.13155 3.10943 3.14116 3.16758 1.06854 -1.00036 -3.07416 -2.93222 1.06336 1.25035 -1.03725 -0.83140 -3.11901 -0.00366 -0.34480 1.72373 1.96541 -2.24925 0.98745 -0.95487 0.22657 2.26363 2.29929 -1.94684 -2.54869 -0.62325 -0.67015 1.25530 2.48694 0.56080 0.60367 -1.32246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004871 0.001405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.816273e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 668.7940873706 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) -0.0208022273 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.418856 0.000000 1.435385 2.304418 0.000000 1.414924 2.314136 2.316388 0.000000 1.447982 2.371070 2.381290 2.315667 0.000000 2.738484 3.068971 1.760613 3.047505 4.021041 0.000000 2.447297 3.668353 3.027883 2.743835 1.421000 4.639187 0.000000 4.830967 5.680564 5.885865 4.316235 4.006041 7.187203 3.271017 0.000000 4.343242 4.567972 4.456074 3.343016 5.599564 3.560022 5.945097 6.959228 0.000000 4.284263 3.338261 4.427074 4.396478 5.604754 3.550112 6.711926 8.385080 3.865779 0.000000 3.400076 4.685282 3.810697 3.434027 2.480773 5.321231 1.059971 3.030908 6.405909 7.611615 0.000000 3.506649 4.896208 3.641853 3.369711 2.946315 4.958629 1.649094 3.606461 5.990108 7.548197 0.970504 0.000000 3.439687 3.539068 2.691658 3.501152 4.818215 0.985214 5.464628 7.771421 3.064506 3.058719 6.134477 5.742152 0.000000 3.451651 3.707192 2.977380 3.089478 4.834417 1.596079 5.335966 7.296821 2.076263 3.263048 5.921303 5.478839 1.034769 0.000000 3.890971 5.087784 4.544666 3.646778 2.983375 5.972288 1.712112 2.068173 6.533027 7.962238 1.029685 1.623482 6.704957 6.366530 0.000000 3.433461 3.110874 2.968187 3.624536 4.848931 1.594113 5.722517 7.925048 3.281720 2.074675 6.513101 6.257130 1.034903 1.655868 7.039069 0.000000 3.756385 4.214598 3.693116 2.816686 4.992421 2.860415 5.246930 6.578930 0.966844 4.051242 5.675466 5.194822 2.538429 1.512956 5.900953 2.994812 0.000000 2.994247 3.557293 3.213524 1.893346 4.146779 2.856024 4.403169 5.656052 1.546831 4.073396 4.870332 4.489398 2.813678 1.936102 5.045089 3.146797 0.973471 0.000000 4.937568 5.974410 5.799951 4.414308 4.108895 7.105078 3.080108 0.967440 7.008931 8.691535 2.545973 2.997205 7.730040 7.252266 1.516328 8.005401 6.531486 5.656051 0.000000 5.746606 6.778755 6.565839 5.332413 4.777468 7.946106 3.685152 1.538179 7.967005 9.601586 3.028914 3.535410 8.611737 8.166572 2.071619 8.898460 7.472504 6.605945 0.967330 0.000000 3.733546 2.821979 3.691475 4.099292 5.045426 2.867415 6.177857 8.175453 4.082877 0.966845 7.098169 7.033180 2.542117 2.997732 7.552497 1.515208 4.037326 3.999728 8.421580 9.304354 0.000000 2.973005 1.896486 3.204624 3.460647 4.203577 2.863944 5.408549 7.353999 4.165265 1.546265 6.371117 6.406089 2.828525 3.181203 6.793932 1.945010 4.043822 3.771845 7.643289 8.505063 0.973761 0.000000 2.029583 2.625588 2.622735 3.179322 0.966114 4.321797 1.986094 4.685965 6.356420 5.903255 2.971684 3.494934 5.176604 5.367458 3.593778 5.151867 5.731213 4.944757 4.781853 5.332526 5.246440 4.405058 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:-.0309,-.7695,-.0245;.8682,-1.4945,-.8485;.5737,-.6388,1.2707;-.2296,.5228,-.5653;-1.321,-1.4217,.0592;2.1039,.226,1.3722;-2.3862,-.6772,.6338;-4.3994,.463,-1.6785;2.0769,2.909,-.9675;3.9387,-.4197,-1.5977;-3.1953,-.1258,1.0399;-2.8363,.6047,1.5685;2.8793,.7294,1.0316;2.4641,1.5455,.5496;-3.7678,.2707,.2815;3.2697,.1224,.2899;1.6388,2.5924,-.1659;.8956,2.0426,-.4709;-4.6236,.8576,-.8241;-5.5591,.6537,-.6861;3.6193,-.8677,-.8026;2.7337,-1.2037,-1.0282;-1.2701,-2.3085,.4393; 1.3378781 0.4247577 0.3806381 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= 2.11D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016171888296 -784.016171888 1 7.814078221593e+02 -3.183207996837e+03 9.489990066319e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 11324620800 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= 2.82D+01 1.02D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.67D-02 1.44D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.03D-05 9.50D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.84D-08 2.97D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.03D-10 9.22D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.00D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.828 -2.959 78.084 -0.480 -0.047 75.724 76.149 -1.755 74.252 -0.827 -0.224 73.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3319.100S Wed Jun 28 15:37:51 2023 -24.65614 -24.65521 -24.65326 -19.19499 -19.19485 -19.15744 -19.15243 -19.15202 -19.13991 -6.86851 -1.20958 -1.16716 -1.16490 -1.09910 -1.09591 -1.04342 -1.04104 -1.03628 -1.02565 -0.59795 -0.59091 -0.58988 -0.58539 -0.58061 -0.55663 -0.55602 -0.55404 -0.53911 -0.51277 -0.50703 -0.45672 -0.44958 -0.43634 -0.43217 -0.42452 -0.41721 -0.41346 -0.40669 -0.40184 -0.39703 -0.38183 -0.37570 -0.35583 -0.34981 -0.34917 -0.34060 -0.00992 0.00862 0.02156 0.02907 0.05010 0.06727 0.07991 0.09366 0.10628 0.11945 0.12257 0.12700 0.12813 0.14333 0.14820 0.14918 0.15580 0.16111 0.16518 0.16858 0.17435 0.17991 0.18584 0.18752 0.19504 0.20408 0.20675 0.21701 0.22434 0.23174 0.23464 0.24698 0.25635 0.26095 0.26750 0.27772 0.27930 0.28593 0.29049 0.29381 0.30235 0.31136 0.31368 0.32245 0.32455 0.34505 0.35225 0.36103 0.37601 0.41254 0.42252 0.44020 0.46611 0.47320 0.47700 0.48413 0.49325 0.49836 0.50055 0.50087 0.51668 0.52728 0.53902 0.54601 0.56018 0.56567 0.58224 0.59324 0.60398 0.61708 0.62506 0.63477 0.66755 0.76210 0.90552 0.91141 0.92170 0.93239 0.94431 0.95613 0.95911 0.97738 0.98449 0.99889 1.00496 1.00796 1.01452 1.03279 1.04106 1.06331 1.07412 1.08281 1.10446 1.17061 1.17339 1.19117 1.20915 1.22293 1.24626 1.26003 1.27386 1.28089 1.30055 1.32114 1.35229 1.36210 1.36657 1.36862 1.37952 1.39031 1.40167 1.41086 1.42111 1.43512 1.43693 1.44633 1.46071 1.47704 1.49360 1.52594 1.53425 1.57928 1.58117 1.59365 1.60355 1.61150 1.63972 1.65355 1.67196 1.69618 1.71450 1.76737 1.78735 1.82671 1.83140 1.85702 1.90913 1.94737 1.95977 1.97002 1.98712 2.00078 2.00529 2.04639 2.05428 2.11018 2.17664 2.18956 2.21035 2.21564 2.25641 2.27556 2.31625 2.34885 2.37126 2.40404 2.43048 2.52015 2.55876 2.58906 2.60597 2.62462 2.65833 2.67308 2.68909 2.70935 2.75192 2.79457 2.79504 2.87496 3.10123 3.10760 3.11041 3.12018 3.13350 3.15212 3.16804 3.18468 3.23855 3.25564 3.25684 3.27522 3.27690 3.28614 3.30347 3.31857 3.45086 3.50434 3.51906 3.63425 3.67844 3.69862 3.76589 3.78818 3.80201 3.81023 3.82008 3.82275 3.82717 3.83712 3.84475 3.85272 3.85905 3.88570 3.89168 3.89832 3.90903 3.94719 3.95486 4.08217 4.20619 4.22704 4.36279 4.63678 4.65896 4.93929 4.94943 4.95914 5.00681 5.07228 5.17278 5.26727 5.33270 5.34423 5.38008 5.51600 5.57903 5.59492 5.60656 5.64113 5.65346 5.70516 5.81870 6.28382 6.29113 6.38409 6.39781 6.47890 6.49346 6.57571 6.60083 6.63358 14.53065 49.82967 49.84313 49.87294 49.88214 49.89808 49.93409 66.82107 66.82370 66.83872 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 1.083101 -0.490530 -0.480233 -0.478946 -0.795375 0.383762 0.580243 0.343363 0.332449 0.330077 -0.610224 0.364670 -0.579281 0.504682 0.551761 0.505253 -0.628975 0.339390 -0.646176 0.346494 -0.623282 0.335838 0.331939 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 1.083101 -0.490530 -0.480233 -0.478946 -0.463436 0.886449 0.814417 0.042863 0.043681 0.042634 1.00000 -2.39315632e+00 1.07909820e+00 -8.81376214e-01 8.08281470e+01 -2.95854975e+00 7.80838263e+01 -4.80398366e-01 -4.68156244e-02 7.57243809e+01 -13.5358 -0.0004 0.0005 0.0009 13.3333 19.2573 26.7530 33.0084 39.3751 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 -784.0161719 5.495E-9 9.068E-6 0.1723585 0.1908742 -783.8252977 -783.8243535 -783.8917931 26.3662186,-16.7884296,-9.577789,-13.6639966,-11.7395767,3.2244898 C01 [X(B1F3H13O6)] 2.5474103 -0.0350417 1.0853326 2.4785982 -0.0717459 -0.0891392 -0.1562242 2.298404 0.0473181 -0.0848409 0.0033576 2.2430741 -1.2404943 -0.2619357 0.2483093 -0.2588592 -0.8243685 0.1058329 0.2546136 0.1192347 -0.6687387 -0.8752945 0.3158787 -0.1121093 0.3457989 -0.9830726 0.2331952 -0.160174 0.2687065 -0.9141932 -0.6941328 -0.0687346 -0.1300526 -0.0447995 -0.9256867 -0.3768103 -0.1210279 -0.3725052 -1.0199213 -1.6500716 0.0721327 0.2989287 0.0512915 -1.1311447 -0.081928 0.3157785 -0.0648966 -0.838449 0.6584458 -0.2342345 -0.1254691 -0.2192095 0.5615229 0.0685528 -0.1830738 0.1199382 0.5446377 1.6326898 0.6085128 -0.1441874 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-0.000012409 0.000008950 -0.000012683 0.000002136 0.000006741 0.000001641 0.000003819 -0.000006462 0.000004282 0.000009396 0.000007042 0.000030338 0.000004853 -0.000005546 0.000009119 0.000007747 0.000008128 -0.000002786 -0.000009207 -0.000017169 -0.000013941 0.000004085 -0.000005215 0.000014899 -0.000010149 -0.000001456 0.000002112 0.000000999 -0.000003396 -0.000006640 -0.000011079 -0.000012135 -0.000002098 0.000003344 0.000005687 -0.000009272 0.000004853 0.000007072 -0.000006896 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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; Gaussian 16 28-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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; 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/ CONF69 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 46 668.7940873706 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) -0.0208022273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418856 0.000000 1.435385 2.304418 0.000000 1.414924 2.314136 2.316388 0.000000 1.447982 2.371070 2.381290 2.315667 0.000000 2.738484 3.068971 1.760613 3.047505 4.021041 0.000000 2.447297 3.668353 3.027883 2.743835 1.421000 4.639187 0.000000 4.830967 5.680564 5.885865 4.316235 4.006041 7.187203 3.271017 0.000000 4.343242 4.567972 4.456074 3.343016 5.599564 3.560022 5.945097 6.959228 0.000000 4.284263 3.338261 4.427074 4.396478 5.604754 3.550112 6.711926 8.385080 3.865779 0.000000 3.400076 4.685282 3.810697 3.434027 2.480773 5.321231 1.059971 3.030908 6.405909 7.611615 0.000000 3.506649 4.896208 3.641853 3.369711 2.946315 4.958629 1.649094 3.606461 5.990108 7.548197 0.970504 0.000000 3.439687 3.539068 2.691658 3.501152 4.818215 0.985214 5.464628 7.771421 3.064506 3.058719 6.134477 5.742152 0.000000 3.451651 3.707192 2.977380 3.089478 4.834417 1.596079 5.335966 7.296821 2.076263 3.263048 5.921303 5.478839 1.034769 0.000000 3.890971 5.087784 4.544666 3.646778 2.983375 5.972288 1.712112 2.068173 6.533027 7.962238 1.029685 1.623482 6.704957 6.366530 0.000000 3.433461 3.110874 2.968187 3.624536 4.848931 1.594113 5.722517 7.925048 3.281720 2.074675 6.513101 6.257130 1.034903 1.655868 7.039069 0.000000 3.756385 4.214598 3.693116 2.816686 4.992421 2.860415 5.246930 6.578930 0.966844 4.051242 5.675466 5.194822 2.538429 1.512956 5.900953 2.994812 0.000000 2.994247 3.557293 3.213524 1.893346 4.146779 2.856024 4.403169 5.656052 1.546831 4.073396 4.870332 4.489398 2.813678 1.936102 5.045089 3.146797 0.973471 0.000000 4.937568 5.974410 5.799951 4.414308 4.108895 7.105078 3.080108 0.967440 7.008931 8.691535 2.545973 2.997205 7.730040 7.252266 1.516328 8.005401 6.531486 5.656051 0.000000 5.746606 6.778755 6.565839 5.332413 4.777468 7.946106 3.685152 1.538179 7.967005 9.601586 3.028914 3.535410 8.611737 8.166572 2.071619 8.898460 7.472504 6.605945 0.967330 0.000000 3.733546 2.821979 3.691475 4.099292 5.045426 2.867415 6.177857 8.175453 4.082877 0.966845 7.098169 7.033180 2.542117 2.997732 7.552497 1.515208 4.037326 3.999728 8.421580 9.304354 0.000000 2.973005 1.896486 3.204624 3.460647 4.203577 2.863944 5.408549 7.353999 4.165265 1.546265 6.371117 6.406089 2.828525 3.181203 6.793932 1.945010 4.043822 3.771845 7.643289 8.505063 0.973761 0.000000 2.029583 2.625588 2.622735 3.179322 0.966114 4.321797 1.986094 4.685965 6.356420 5.903255 2.971684 3.494934 5.176604 5.367458 3.593778 5.151867 5.731213 4.944757 4.781853 5.332526 5.246440 4.405058 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:-.0309,-.7695,-.0245;.8682,-1.4945,-.8485;.5737,-.6388,1.2707;-.2296,.5228,-.5653;-1.321,-1.4217,.0592;2.1039,.226,1.3722;-2.3862,-.6772,.6338;-4.3994,.463,-1.6785;2.0769,2.909,-.9675;3.9387,-.4197,-1.5977;-3.1953,-.1258,1.0399;-2.8363,.6047,1.5685;2.8793,.7294,1.0316;2.4641,1.5455,.5496;-3.7678,.2707,.2815;3.2697,.1224,.2899;1.6388,2.5924,-.1659;.8956,2.0426,-.4709;-4.6236,.8576,-.8241;-5.5591,.6537,-.6861;3.6193,-.8677,-.8026;2.7337,-1.2037,-1.0282;-1.2701,-2.3085,.4393; 1.3378781 0.4247577 0.3806381 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= 2.11D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016171888299 -784.016171888 1 7.814078315669e+02 -3.183207997925e+03 9.489989983123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT61.600S Wed Jun 28 15:37:59 2023 -24.65614 -24.65520 -24.65326 -19.19499 -19.19485 -19.15744 -19.15243 -19.15202 -19.13991 -6.86851 -1.20958 -1.16716 -1.16490 -1.09910 -1.09591 -1.04342 -1.04104 -1.03628 -1.02566 -0.59795 -0.59091 -0.58988 -0.58539 -0.58061 -0.55663 -0.55602 -0.55404 -0.53911 -0.51277 -0.50703 -0.45672 -0.44958 -0.43634 -0.43217 -0.42452 -0.41721 -0.41346 -0.40669 -0.40184 -0.39703 -0.38183 -0.37570 -0.35583 -0.34981 -0.34917 -0.34060 -0.00992 0.00862 0.02156 0.02907 0.05010 0.06727 0.07991 0.09366 0.10628 0.11945 0.12257 0.12700 0.12813 0.14333 0.14820 0.14918 0.15580 0.16111 0.16518 0.16858 0.17435 0.17991 0.18584 0.18752 0.19504 0.20408 0.20675 0.21701 0.22434 0.23174 0.23464 0.24698 0.25635 0.26095 0.26750 0.27772 0.27930 0.28593 0.29049 0.29381 0.30235 0.31136 0.31368 0.32245 0.32455 0.34505 0.35225 0.36103 0.37601 0.41254 0.42252 0.44020 0.46611 0.47320 0.47700 0.48413 0.49325 0.49836 0.50055 0.50087 0.51668 0.52728 0.53902 0.54601 0.56018 0.56567 0.58224 0.59324 0.60398 0.61708 0.62506 0.63477 0.66755 0.76210 0.90552 0.91141 0.92169 0.93239 0.94431 0.95613 0.95911 0.97738 0.98449 0.99889 1.00496 1.00796 1.01452 1.03279 1.04106 1.06331 1.07412 1.08281 1.10446 1.17061 1.17339 1.19117 1.20915 1.22293 1.24626 1.26003 1.27386 1.28089 1.30055 1.32114 1.35229 1.36210 1.36657 1.36862 1.37952 1.39031 1.40167 1.41086 1.42111 1.43512 1.43693 1.44633 1.46071 1.47704 1.49360 1.52594 1.53425 1.57928 1.58117 1.59365 1.60355 1.61150 1.63972 1.65355 1.67196 1.69618 1.71450 1.76737 1.78735 1.82671 1.83140 1.85702 1.90913 1.94737 1.95977 1.97002 1.98712 2.00078 2.00529 2.04639 2.05428 2.11018 2.17664 2.18956 2.21035 2.21564 2.25641 2.27556 2.31625 2.34885 2.37126 2.40404 2.43048 2.52015 2.55876 2.58906 2.60597 2.62462 2.65833 2.67308 2.68909 2.70935 2.75192 2.79457 2.79504 2.87496 3.10123 3.10760 3.11041 3.12018 3.13350 3.15212 3.16804 3.18468 3.23855 3.25564 3.25684 3.27522 3.27690 3.28614 3.30347 3.31857 3.45086 3.50434 3.51906 3.63425 3.67844 3.69862 3.76589 3.78818 3.80201 3.81023 3.82008 3.82275 3.82717 3.83712 3.84475 3.85272 3.85905 3.88570 3.89168 3.89832 3.90903 3.94719 3.95486 4.08217 4.20619 4.22704 4.36279 4.63678 4.65896 4.93929 4.94943 4.95914 5.00681 5.07227 5.17278 5.26727 5.33270 5.34423 5.38008 5.51600 5.57903 5.59492 5.60656 5.64113 5.65346 5.70516 5.81870 6.28382 6.29113 6.38409 6.39781 6.47890 6.49346 6.57571 6.60083 6.63358 14.53065 49.82966 49.84313 49.87294 49.88214 49.89808 49.93408 66.82107 66.82371 66.83872 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 1.083101 -0.490531 -0.480234 -0.478944 -0.795375 0.383762 0.580243 0.343364 0.332448 0.330078 -0.610225 0.364671 -0.579281 0.504682 0.551761 0.505253 -0.628975 0.339389 -0.646177 0.346494 -0.623282 0.335838 0.331939 1.00000 -6.0828 2.7428 -2.2402 7.0386 11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739 42.8991 -24.3434 -18.5557 9.5276 -7.9565 -5.4739 -227.0887 -8.7500 -15.4443 4.5030 38.1574 -76.0107 -6.7133 11.3815 -5.9685 -18.1499 -781.7562 -553.4008 -247.0619 37.5276 69.4522 83.0102 -66.6181 -17.5205 -0.7835 -503.7714 -276.8470 -131.0603 -10.4745 -53.9067 -10.3982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF69 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0161719 RMSD=8.257e-09 Dipole=2.5474118,-0.0350405,1.0853351 Quadrupole=26.3662208,-16.7884297,-9.5777911,-13.6640034,-11.7395702,3.2244861 PG=C01 [X(B1F3H13O6)] 0 -0.1777732869 -0.7961291645 -0.333641173 0 -1.2451192731 -1.6186582361 0.1106229973 0 -0.6945591904 0.0787470096 -1.3474722763 0 0.2946048558 -0.0118383533 0.7451347348 0 0.9303256038 -1.5839003143 -0.8318229056 0 -1.9816445475 1.1884826989 -0.8874112582 0 2.1557224436 -0.9027471255 -1.06349884 0 4.3017570936 -1.5051479373 1.3304939708 0 -1.4148316093 2.3038091693 2.4455347064 0 -4.0095891976 -0.4164616692 1.5446433191 0 3.0822297201 -0.4121796804 -1.2199132363 0 2.9174666534 0.5411352947 -1.2968667337 0 -2.6313965102 1.6139393514 -0.2812306937 0 -2.0557044223 1.9780612865 0.4977052923 0 3.7058481084 -0.5718204692 -0.4162548221 0 -3.1741517668 0.8219030885 0.1049297549 0 -1.0356455615 2.3345522284 1.5566810545 0 -0.4485472544 1.5606336598 1.4933421797 0 4.6376746935 -0.8015861149 0.7576942809 0 5.5053600862 -1.107665756 0.459091259 0 -3.7762141386 -0.4742932867 0.6081706361 0 -2.9988829 -1.0593203503 0.5668189261 0 0.6896635248 -2.1360183871 -1.5872194458 Gaussian 16 28-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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; 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/ CONF69 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 46 668.7940873706 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) -0.0208022273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418856 0.000000 1.435385 2.304418 0.000000 1.414924 2.314136 2.316388 0.000000 1.447982 2.371070 2.381290 2.315667 0.000000 2.738484 3.068971 1.760613 3.047505 4.021041 0.000000 2.447297 3.668353 3.027883 2.743835 1.421000 4.639187 0.000000 4.830967 5.680564 5.885865 4.316235 4.006041 7.187203 3.271017 0.000000 4.343242 4.567972 4.456074 3.343016 5.599564 3.560022 5.945097 6.959228 0.000000 4.284263 3.338261 4.427074 4.396478 5.604754 3.550112 6.711926 8.385080 3.865779 0.000000 3.400076 4.685282 3.810697 3.434027 2.480773 5.321231 1.059971 3.030908 6.405909 7.611615 0.000000 3.506649 4.896208 3.641853 3.369711 2.946315 4.958629 1.649094 3.606461 5.990108 7.548197 0.970504 0.000000 3.439687 3.539068 2.691658 3.501152 4.818215 0.985214 5.464628 7.771421 3.064506 3.058719 6.134477 5.742152 0.000000 3.451651 3.707192 2.977380 3.089478 4.834417 1.596079 5.335966 7.296821 2.076263 3.263048 5.921303 5.478839 1.034769 0.000000 3.890971 5.087784 4.544666 3.646778 2.983375 5.972288 1.712112 2.068173 6.533027 7.962238 1.029685 1.623482 6.704957 6.366530 0.000000 3.433461 3.110874 2.968187 3.624536 4.848931 1.594113 5.722517 7.925048 3.281720 2.074675 6.513101 6.257130 1.034903 1.655868 7.039069 0.000000 3.756385 4.214598 3.693116 2.816686 4.992421 2.860415 5.246930 6.578930 0.966844 4.051242 5.675466 5.194822 2.538429 1.512956 5.900953 2.994812 0.000000 2.994247 3.557293 3.213524 1.893346 4.146779 2.856024 4.403169 5.656052 1.546831 4.073396 4.870332 4.489398 2.813678 1.936102 5.045089 3.146797 0.973471 0.000000 4.937568 5.974410 5.799951 4.414308 4.108895 7.105078 3.080108 0.967440 7.008931 8.691535 2.545973 2.997205 7.730040 7.252266 1.516328 8.005401 6.531486 5.656051 0.000000 5.746606 6.778755 6.565839 5.332413 4.777468 7.946106 3.685152 1.538179 7.967005 9.601586 3.028914 3.535410 8.611737 8.166572 2.071619 8.898460 7.472504 6.605945 0.967330 0.000000 3.733546 2.821979 3.691475 4.099292 5.045426 2.867415 6.177857 8.175453 4.082877 0.966845 7.098169 7.033180 2.542117 2.997732 7.552497 1.515208 4.037326 3.999728 8.421580 9.304354 0.000000 2.973005 1.896486 3.204624 3.460647 4.203577 2.863944 5.408549 7.353999 4.165265 1.546265 6.371117 6.406089 2.828525 3.181203 6.793932 1.945010 4.043822 3.771845 7.643289 8.505063 0.973761 0.000000 2.029583 2.625588 2.622735 3.179322 0.966114 4.321797 1.986094 4.685965 6.356420 5.903255 2.971684 3.494934 5.176604 5.367458 3.593778 5.151867 5.731213 4.944757 4.781853 5.332526 5.246440 4.405058 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:-.0309,-.7695,-.0245;.8682,-1.4945,-.8485;.5737,-.6388,1.2707;-.2296,.5228,-.5653;-1.321,-1.4217,.0592;2.1039,.226,1.3722;-2.3862,-.6772,.6338;-4.3994,.463,-1.6785;2.0769,2.909,-.9675;3.9387,-.4197,-1.5977;-3.1953,-.1258,1.0399;-2.8363,.6047,1.5685;2.8793,.7294,1.0316;2.4641,1.5455,.5496;-3.7678,.2707,.2815;3.2697,.1224,.2899;1.6388,2.5924,-.1659;.8956,2.0426,-.4709;-4.6236,.8576,-.8241;-5.5591,.6537,-.6861;3.6193,-.8677,-.8026;2.7337,-1.2037,-1.0282;-1.2701,-2.3085,.4393; 1.3378781 0.4247577 0.3806381 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= 2.11D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016171888298 -784.016171888 1 7.814078315669e+02 -3.183207997925e+03 9.489989983123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT913.300S Wed Jun 28 15:40:09 2023 -24.65614 -24.65520 -24.65326 -19.19499 -19.19485 -19.15744 -19.15243 -19.15202 -19.13991 -6.86851 -1.20958 -1.16716 -1.16490 -1.09910 -1.09591 -1.04342 -1.04104 -1.03628 -1.02566 -0.59795 -0.59091 -0.58988 -0.58539 -0.58061 -0.55663 -0.55602 -0.55404 -0.53911 -0.51277 -0.50703 -0.45672 -0.44958 -0.43634 -0.43217 -0.42452 -0.41721 -0.41346 -0.40669 -0.40184 -0.39703 -0.38183 -0.37570 -0.35583 -0.34981 -0.34917 -0.34060 -0.00992 0.00862 0.02156 0.02907 0.05010 0.06727 0.07991 0.09366 0.10628 0.11945 0.12257 0.12700 0.12813 0.14333 0.14820 0.14918 0.15580 0.16111 0.16518 0.16858 0.17435 0.17991 0.18584 0.18752 0.19504 0.20408 0.20675 0.21701 0.22434 0.23174 0.23464 0.24698 0.25635 0.26095 0.26750 0.27772 0.27930 0.28593 0.29049 0.29381 0.30235 0.31136 0.31368 0.32245 0.32455 0.34505 0.35225 0.36103 0.37601 0.41254 0.42252 0.44020 0.46611 0.47320 0.47700 0.48413 0.49325 0.49836 0.50055 0.50087 0.51668 0.52728 0.53902 0.54601 0.56018 0.56567 0.58224 0.59324 0.60398 0.61708 0.62506 0.63477 0.66755 0.76210 0.90552 0.91141 0.92169 0.93239 0.94431 0.95613 0.95911 0.97738 0.98449 0.99889 1.00496 1.00796 1.01452 1.03279 1.04106 1.06331 1.07412 1.08281 1.10446 1.17061 1.17339 1.19117 1.20915 1.22293 1.24626 1.26003 1.27386 1.28089 1.30055 1.32114 1.35229 1.36210 1.36657 1.36862 1.37952 1.39031 1.40167 1.41086 1.42111 1.43512 1.43693 1.44633 1.46071 1.47704 1.49360 1.52594 1.53425 1.57928 1.58117 1.59365 1.60355 1.61150 1.63972 1.65355 1.67196 1.69618 1.71450 1.76737 1.78735 1.82671 1.83140 1.85702 1.90913 1.94737 1.95977 1.97002 1.98712 2.00078 2.00529 2.04639 2.05428 2.11018 2.17664 2.18956 2.21035 2.21564 2.25641 2.27556 2.31625 2.34885 2.37126 2.40404 2.43048 2.52015 2.55876 2.58906 2.60597 2.62462 2.65833 2.67308 2.68909 2.70935 2.75192 2.79457 2.79504 2.87496 3.10123 3.10760 3.11041 3.12018 3.13350 3.15212 3.16804 3.18468 3.23855 3.25564 3.25684 3.27522 3.27690 3.28614 3.30347 3.31857 3.45086 3.50434 3.51906 3.63425 3.67844 3.69862 3.76589 3.78818 3.80201 3.81023 3.82008 3.82275 3.82717 3.83712 3.84475 3.85272 3.85905 3.88570 3.89168 3.89832 3.90903 3.94719 3.95486 4.08217 4.20619 4.22704 4.36279 4.63678 4.65896 4.93929 4.94943 4.95914 5.00681 5.07227 5.17278 5.26727 5.33270 5.34423 5.38008 5.51600 5.57903 5.59492 5.60656 5.64113 5.65346 5.70516 5.81870 6.28382 6.29113 6.38409 6.39781 6.47890 6.49346 6.57571 6.60083 6.63358 14.53065 49.82966 49.84313 49.87294 49.88214 49.89808 49.93408 66.82107 66.82371 66.83872 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 1.083101 -0.490531 -0.480234 -0.478944 -0.795375 0.383762 0.580243 0.343364 0.332448 0.330078 -0.610225 0.364671 -0.579281 0.504682 0.551761 0.505253 -0.628975 0.339389 -0.646177 0.346494 -0.623282 0.335838 0.331939 1.00000 -6.0828 2.7428 -2.2402 7.0386 11.9689 -55.2736 -49.4858 9.5276 -7.9565 -5.4739 42.8991 -24.3434 -18.5557 9.5276 -7.9565 -5.4739 -227.0887 -8.7500 -15.4443 4.5030 38.1574 -76.0107 -6.7133 11.3815 -5.9685 -18.1499 -781.7562 -553.4008 -247.0619 37.5276 69.4522 83.0102 -66.6181 -17.5205 -0.7835 -503.7714 -276.8470 -131.0603 -10.4745 -53.9067 -10.3982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF69 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0161719 RMSD=8.257e-09 Dipole=2.5474118,-0.0350405,1.0853351 Quadrupole=26.3662208,-16.7884297,-9.5777911,-13.6640034,-11.7395702,3.2244861 PG=C01 [X(B1F3H13O6)] 0 -0.1777732869 -0.7961291645 -0.333641173 0 -1.2451192731 -1.6186582361 0.1106229973 0 -0.6945591904 0.0787470096 -1.3474722763 0 0.2946048558 -0.0118383533 0.7451347348 0 0.9303256038 -1.5839003143 -0.8318229056 0 -1.9816445475 1.1884826989 -0.8874112582 0 2.1557224436 -0.9027471255 -1.06349884 0 4.3017570936 -1.5051479373 1.3304939708 0 -1.4148316093 2.3038091693 2.4455347064 0 -4.0095891976 -0.4164616692 1.5446433191 0 3.0822297201 -0.4121796804 -1.2199132363 0 2.9174666534 0.5411352947 -1.2968667337 0 -2.6313965102 1.6139393514 -0.2812306937 0 -2.0557044223 1.9780612865 0.4977052923 0 3.7058481084 -0.5718204692 -0.4162548221 0 -3.1741517668 0.8219030885 0.1049297549 0 -1.0356455615 2.3345522284 1.5566810545 0 -0.4485472544 1.5606336598 1.4933421797 0 4.6376746935 -0.8015861149 0.7576942809 0 5.5053600862 -1.107665756 0.459091259 0 -3.7762141386 -0.4742932867 0.6081706361 0 -2.9988829 -1.0593203503 0.5668189261 0 0.6896635248 -2.1360183871 -1.5872194458 Gaussian 16 28-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:-.1778,-.7961,-.3336;-1.2451,-1.6187,.1106;-.6946,.0787,-1.3475;.2946,-.0118,.7451;.9303,-1.5839,-.8318;-1.9816,1.1885,-.8874;2.1557,-.9027,-1.0635;4.3018,-1.5051,1.3305;-1.4148,2.3038,2.4455;-4.0096,-.4165,1.5446;3.0822,-.4122,-1.2199;2.9175,.5411,-1.2969;-2.6314,1.6139,-.2812;-2.0557,1.9781,.4977;3.7058,-.5718,-.4163;-3.1742,.8219,.1049;-1.0356,2.3346,1.5567;-.4485,1.5606,1.4933;4.6377,-.8016,.7577;5.5054,-1.1077,.4591;-3.7762,-.4743,.6082;-2.9989,-1.0593,.5668;.6897,-2.136,-1.5872; 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/ CONF69 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 46 668.7940873706 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) -0.0208022273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418856 0.000000 1.435385 2.304418 0.000000 1.414924 2.314136 2.316388 0.000000 1.447982 2.371070 2.381290 2.315667 0.000000 2.738484 3.068971 1.760613 3.047505 4.021041 0.000000 2.447297 3.668353 3.027883 2.743835 1.421000 4.639187 0.000000 4.830967 5.680564 5.885865 4.316235 4.006041 7.187203 3.271017 0.000000 4.343242 4.567972 4.456074 3.343016 5.599564 3.560022 5.945097 6.959228 0.000000 4.284263 3.338261 4.427074 4.396478 5.604754 3.550112 6.711926 8.385080 3.865779 0.000000 3.400076 4.685282 3.810697 3.434027 2.480773 5.321231 1.059971 3.030908 6.405909 7.611615 0.000000 3.506649 4.896208 3.641853 3.369711 2.946315 4.958629 1.649094 3.606461 5.990108 7.548197 0.970504 0.000000 3.439687 3.539068 2.691658 3.501152 4.818215 0.985214 5.464628 7.771421 3.064506 3.058719 6.134477 5.742152 0.000000 3.451651 3.707192 2.977380 3.089478 4.834417 1.596079 5.335966 7.296821 2.076263 3.263048 5.921303 5.478839 1.034769 0.000000 3.890971 5.087784 4.544666 3.646778 2.983375 5.972288 1.712112 2.068173 6.533027 7.962238 1.029685 1.623482 6.704957 6.366530 0.000000 3.433461 3.110874 2.968187 3.624536 4.848931 1.594113 5.722517 7.925048 3.281720 2.074675 6.513101 6.257130 1.034903 1.655868 7.039069 0.000000 3.756385 4.214598 3.693116 2.816686 4.992421 2.860415 5.246930 6.578930 0.966844 4.051242 5.675466 5.194822 2.538429 1.512956 5.900953 2.994812 0.000000 2.994247 3.557293 3.213524 1.893346 4.146779 2.856024 4.403169 5.656052 1.546831 4.073396 4.870332 4.489398 2.813678 1.936102 5.045089 3.146797 0.973471 0.000000 4.937568 5.974410 5.799951 4.414308 4.108895 7.105078 3.080108 0.967440 7.008931 8.691535 2.545973 2.997205 7.730040 7.252266 1.516328 8.005401 6.531486 5.656051 0.000000 5.746606 6.778755 6.565839 5.332413 4.777468 7.946106 3.685152 1.538179 7.967005 9.601586 3.028914 3.535410 8.611737 8.166572 2.071619 8.898460 7.472504 6.605945 0.967330 0.000000 3.733546 2.821979 3.691475 4.099292 5.045426 2.867415 6.177857 8.175453 4.082877 0.966845 7.098169 7.033180 2.542117 2.997732 7.552497 1.515208 4.037326 3.999728 8.421580 9.304354 0.000000 2.973005 1.896486 3.204624 3.460647 4.203577 2.863944 5.408549 7.353999 4.165265 1.546265 6.371117 6.406089 2.828525 3.181203 6.793932 1.945010 4.043822 3.771845 7.643289 8.505063 0.973761 0.000000 2.029583 2.625588 2.622735 3.179322 0.966114 4.321797 1.986094 4.685965 6.356420 5.903255 2.971684 3.494934 5.176604 5.367458 3.593778 5.151867 5.731213 4.944757 4.781853 5.332526 5.246440 4.405058 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:-.0309,-.7695,-.0245;.8682,-1.4945,-.8485;.5737,-.6388,1.2707;-.2296,.5228,-.5653;-1.321,-1.4217,.0592;2.1039,.226,1.3722;-2.3862,-.6772,.6338;-4.3994,.463,-1.6785;2.0769,2.909,-.9675;3.9387,-.4197,-1.5977;-3.1953,-.1258,1.0399;-2.8363,.6047,1.5685;2.8793,.7294,1.0316;2.4641,1.5455,.5496;-3.7678,.2707,.2815;3.2697,.1224,.2899;1.6388,2.5924,-.1659;.8956,2.0426,-.4709;-4.6236,.8576,-.8241;-5.5591,.6537,-.6861;3.6193,-.8677,-.8026;2.7337,-1.2037,-1.0282;-1.2701,-2.3085,.4393; 1.3378781 0.4247577 0.3806381 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= 6.61D-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= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021108134228 -784.054527027530 -0.033418893302 -784.054676203480 -0.000149175950 -784.054825840522 -0.000149637042 -784.054833487511 -0.000007646989 -784.054834275844 -0.000000788334 -784.054834297605 -0.000000021761 -784.054834305382 -0.000000007776 -784.054834305415 -0.000000000033 -784.054834305 9 7.812946871450e+02 -3.183429430298e+03 9.492949126908e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1056.300S Wed Jun 28 15:42:22 2023 -24.65423 -24.65333 -24.65139 -19.19442 -19.19413 -19.15714 -19.15208 -19.15168 -19.13822 -6.85832 -1.20581 -1.16417 -1.16196 -1.09781 -1.09486 -1.04234 -1.03981 -1.03501 -1.02315 -0.59536 -0.58976 -0.58827 -0.58421 -0.57869 -0.55534 -0.55466 -0.55252 -0.53610 -0.50981 -0.50408 -0.45583 -0.44907 -0.43586 -0.43117 -0.42329 -0.41705 -0.41306 -0.40676 -0.40109 -0.39620 -0.38109 -0.37465 -0.35611 -0.34996 -0.34928 -0.34011 -0.01077 0.00824 0.02101 0.02831 0.04876 0.06550 0.07764 0.09179 0.10399 0.11692 0.11843 0.12429 0.12651 0.14107 0.14184 0.14540 0.15187 0.15802 0.16153 0.16622 0.16836 0.17740 0.18237 0.18530 0.19108 0.20012 0.20197 0.21157 0.22133 0.22458 0.23060 0.23164 0.25065 0.25302 0.25881 0.26811 0.27330 0.28126 0.28411 0.28724 0.29245 0.30149 0.30480 0.31069 0.31690 0.33655 0.33936 0.35118 0.35642 0.38113 0.39524 0.40846 0.41259 0.43419 0.44449 0.45380 0.46067 0.46464 0.47850 0.48228 0.48823 0.49456 0.50138 0.51285 0.51712 0.52850 0.53037 0.54509 0.55166 0.56350 0.57675 0.58013 0.59058 0.60198 0.61156 0.62965 0.63520 0.63827 0.65303 0.66333 0.67601 0.68156 0.68914 0.70571 0.71513 0.72403 0.75170 0.77344 0.79066 0.79877 0.81484 0.82458 0.82676 0.83536 0.83799 0.84315 0.85833 0.86991 0.88792 0.90176 0.91654 0.92323 0.93142 0.93870 0.94107 0.95285 0.97094 0.98253 0.99685 1.00349 1.00956 1.01733 1.02145 1.02574 1.03882 1.03912 1.05619 1.06885 1.09372 1.09596 1.10415 1.11215 1.12057 1.13255 1.14170 1.14976 1.15388 1.16778 1.18795 1.19117 1.20751 1.21379 1.23153 1.24486 1.25153 1.25935 1.26505 1.27189 1.28292 1.29581 1.30467 1.30855 1.31965 1.32663 1.33613 1.34125 1.35658 1.36190 1.37617 1.38528 1.40493 1.41763 1.41874 1.43874 1.44708 1.45881 1.46421 1.47860 1.49219 1.50180 1.52269 1.52866 1.54074 1.54625 1.55209 1.55726 1.57326 1.58026 1.58915 1.60329 1.61967 1.63907 1.65589 1.65759 1.66825 1.68075 1.70361 1.72856 1.73827 1.75563 1.77101 1.79578 1.80500 1.82061 1.85447 1.87551 1.88785 1.92936 1.93872 1.97826 1.98358 2.01415 2.03303 2.05924 2.12573 2.23159 2.23496 2.24214 2.26976 2.27475 2.29486 2.30941 2.32130 2.36281 2.48126 2.56067 2.57912 2.65607 2.66810 2.71083 2.71319 2.72029 2.72357 2.73765 2.75515 2.76814 2.79675 2.81712 2.84938 2.88785 2.93103 2.94174 2.98260 3.02616 3.04519 3.10770 3.12064 3.12665 3.13594 3.15476 3.16994 3.18948 3.22956 3.26131 3.28305 3.30679 3.31824 3.33201 3.33907 3.35321 3.37019 3.37887 3.38388 3.40850 3.42500 3.43791 3.44835 3.45311 3.45952 3.47770 3.50145 3.51627 3.54268 3.55191 3.60397 3.65213 3.69686 3.71188 3.73791 3.79766 3.86419 3.87287 3.93966 3.97882 3.99210 4.01161 4.02296 4.02391 4.04767 4.08506 4.10070 4.11270 4.14105 4.14557 4.15929 4.21157 4.21598 4.28648 4.29625 4.31894 4.32770 4.33478 4.36912 4.52756 4.55361 4.58493 4.60346 4.62150 4.63385 4.66152 4.66656 4.69631 4.73378 4.73793 4.74233 4.74521 4.76742 4.77801 4.78971 4.81916 4.82246 4.85520 4.87604 4.88828 4.89275 4.92161 4.95400 4.96250 4.97773 4.99001 5.01698 5.03733 5.04841 5.05436 5.06629 5.09061 5.11655 5.12097 5.13728 5.15373 5.15800 5.16460 5.20306 5.21308 5.22023 5.23403 5.25588 5.27456 5.27900 5.28527 5.28786 5.30083 5.32555 5.38161 5.39596 5.40322 5.41014 5.41676 5.42639 5.44156 5.49276 5.49641 5.52537 5.56370 5.57445 5.58583 5.60430 5.60584 5.61824 5.62414 5.63372 5.66489 5.70418 5.71703 5.73816 5.74116 5.77855 5.83775 5.85334 5.90164 5.92417 5.94968 6.16088 6.38029 6.39994 6.45111 6.52528 6.54210 6.57777 6.64001 6.64712 6.65173 6.66303 6.66468 6.68131 6.68826 6.70565 6.72700 6.73867 6.78326 6.79601 6.80894 6.86661 6.86751 6.92549 6.94143 6.96162 6.96905 6.97653 6.99169 7.01205 7.03380 7.05279 7.08401 7.11144 7.13085 7.15346 7.21040 7.32024 7.34120 7.36952 7.43526 7.45829 7.68011 8.03813 8.04446 14.36479 14.36731 14.37206 14.37409 14.37744 14.38460 14.38891 14.39192 14.39663 14.40696 14.40759 14.43335 14.44352 14.44636 14.45231 14.45470 14.47463 14.54229 14.64034 14.66094 14.66328 14.67432 14.78964 14.83370 14.92029 14.93827 14.96802 15.04205 15.04520 15.04749 16.00542 19.33115 19.34221 19.34382 19.37323 19.38420 19.39331 19.40253 19.41870 19.47693 19.51736 19.55067 19.57021 19.59392 19.61472 19.63043 49.93993 49.95369 50.00480 50.00798 50.04259 50.15888 66.98148 67.05040 67.06492 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 1.411078 -0.501553 -0.495170 -0.535204 -1.105609 0.379148 0.746805 0.311910 0.294455 0.293286 -0.708859 0.311314 -0.668896 0.610326 0.654464 0.613796 -0.713997 0.412752 -0.632998 0.315282 -0.701247 0.398243 0.310675 1.00000 -5.9906 2.8064 -2.0068 6.9131 12.7216 -54.4813 -49.2329 9.1856 -7.6638 -5.2594 43.0525 -24.1505 -18.9020 9.1856 -7.6638 -5.2594 -221.4524 -7.3318 -14.4622 4.8999 38.4990 -72.6816 -6.6356 11.2689 -5.3106 -17.2771 -769.1964 -546.6895 -246.7267 29.6177 66.3289 82.8153 -64.2545 -17.0440 -0.7641 -496.5607 -276.9534 -130.7520 -10.4324 -52.0653 -9.0597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF69 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0548343 RMSD=7.212e-09 Dipole=2.5207995,0.0388882,1.0204933 Quadrupole=26.5836459,-16.657116,-9.9265299,-13.5476589,-11.4557628,3.2388768 PG=C01 [X(B1F3H13O6)] 0 -0.1777732869 -0.7961291645 -0.333641173 0 -1.2451192731 -1.6186582361 0.1106229973 0 -0.6945591904 0.0787470096 -1.3474722763 0 0.2946048558 -0.0118383533 0.7451347348 0 0.9303256038 -1.5839003143 -0.8318229056 0 -1.9816445475 1.1884826989 -0.8874112582 0 2.1557224436 -0.9027471255 -1.06349884 0 4.3017570936 -1.5051479373 1.3304939708 0 -1.4148316093 2.3038091693 2.4455347064 0 -4.0095891976 -0.4164616692 1.5446433191 0 3.0822297201 -0.4121796804 -1.2199132363 0 2.9174666534 0.5411352947 -1.2968667337 0 -2.6313965102 1.6139393514 -0.2812306937 0 -2.0557044223 1.9780612865 0.4977052923 0 3.7058481084 -0.5718204692 -0.4162548221 0 -3.1741517668 0.8219030885 0.1049297549 0 -1.0356455615 2.3345522284 1.5566810545 0 -0.4485472544 1.5606336598 1.4933421797 0 4.6376746935 -0.8015861149 0.7576942809 0 5.5053600862 -1.107665756 0.459091259 0 -3.7762141386 -0.4742932867 0.6081706361 0 -2.9988829 -1.0593203503 0.5668189261 0 0.6896635248 -2.1360183871 -1.5872194458