Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF77 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:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1947,-.7722,-1.5126;-2.1711,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8276;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141328/Gau-17495.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141328/" 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/ CONF77 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4473 1.3903 1.3948 1.4482 1.5882 1.4908 0.964 1.0311 0.9707 0.9667 0.9646 0.9648 0.9964 1.0984 1.0232 1.0236 1.5285 1.333 1.5291 0.9643 0.9673 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.1473 107.8105 110.329 110.6234 112.4486 108.3875 116.5039 115.8794 113.1978 109.975 107.179 108.5248 107.1932 106.4468 106.485 108.388 105.9427 104.526 108.2983 109.0877 105.2047 107.4658 105.9128 104.4422 108.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 13 11 13 5 2 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 8 20 1 1 1 8 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7449 176.9216 177.8742 176.8439 180.7472 181.0784 178.547 180.6063 180.1201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -51.1598 67.9372 -173.8755 -61.1215 67.2669 179.3233 -52.2883 56.7112 -174.9004 74.8562 -40.3212 51.5345 -62.7807 -78.3386 167.3461 140.9571 -105.8726 -103.9478 9.2225 -17.6418 93.4379 95.9904 -152.9298 29.7461 -81.2157 -83.6181 165.42 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 672.1548741455 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= 2.02D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00259 0.00274 0.00613 0.00745 0.01068 0.01758 0.01912 0.02198 0.02559 0.02747 0.03050 0.03693 0.03764 0.04045 0.04551 0.04870 0.05473 0.06039 0.06322 0.06634 0.06816 0.07074 0.08239 0.08737 0.09445 0.09765 0.10766 0.11228 0.11287 0.12218 0.12522 0.12953 0.13522 0.14304 0.15172 0.16085 0.16397 0.17065 0.17776 0.19957 0.22257 0.25389 0.31703 0.32875 0.39388 0.41259 0.43314 0.43584 0.44628 0.48008 0.49052 0.52110 0.53509 0.54035 0.54235 0.54670 0.54765 0.55131 0.56400 0.63099 0.78387 1.15376 -4.67468767e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.76291 2.64204 2.70391 2.71325 3.20637 2.92466 1.82452 1.93647 1.83537 1.82959 1.83667 1.83539 1.86803 2.08600 1.92418 1.92593 2.98473 2.53014 2.97747 1.82645 1.84441 1.82639 1.86809 1.86026 1.94104 1.91152 1.98846 1.89026 2.04511 1.98194 1.96301 1.94637 1.88413 1.92033 1.84648 1.81433 1.81374 1.86430 1.73239 1.84243 1.95869 1.93463 1.85492 1.81332 1.74311 1.84042 1.94752 2.97087 2.85873 2.92843 3.03348 2.92578 3.10351 3.17999 3.15052 3.17088 3.13874 -0.97351 1.07070 3.12751 -0.98062 1.25051 -3.09362 -0.86249 1.05795 -2.99411 1.58103 -0.42494 0.91287 -0.99816 -1.30916 3.06300 2.17034 -2.14526 -2.09960 -0.13201 -0.31534 1.59356 1.54766 -2.82662 0.34780 -1.55989 -1.51536 2.86013 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00008 0.00007 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00008 -0.00006 0.00004 0.00035 0.00015 -0.00017 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00000 0.00000 0.00004 -0.00039 0.00001 -0.00001 0.00012 -0.00001 -0.00004 -0.00000 0.00003 -0.00001 0.00000 -0.00017 -0.00002 -0.00021 -0.00002 -0.00002 -0.00007 0.00003 -0.00003 -0.00013 -0.00008 0.00017 0.00004 -0.00008 0.00003 0.00006 -0.00000 -0.00002 0.00003 -0.00013 0.00060 0.00059 0.00061 0.00001 0.00018 0.00003 0.00019 0.00000 0.00016 -0.00042 -0.00040 -0.00011 -0.00011 -0.00022 -0.00021 0.00031 0.00023 0.00026 0.00018 0.00008 -0.00007 0.00009 -0.00006 0.00056 0.00061 0.00053 0.00058 0.00002 0.00000 -0.00000 -0.00006 0.00013 0.00011 -0.00000 -0.00008 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00003 -0.00002 -0.00015 0.00005 0.00009 -0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00008 -0.00001 0.00002 0.00004 0.00000 -0.00015 -0.00000 0.00010 -0.00001 -0.00005 -0.00009 -0.00002 0.00005 -0.00002 -0.00012 0.00002 0.00007 -0.00004 -0.00001 0.00004 -0.00000 -0.00004 0.00011 0.00010 -0.00001 0.00003 0.00006 -0.00007 0.00007 0.00023 -0.00012 0.00004 0.00016 0.00006 0.00006 0.00006 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00005 0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00008 -0.00009 -0.00014 -0.00015 0.00002 -0.00001 0.00007 0.00004 -0.00001 0.00003 0.00000 0.00005 0.00004 0.00001 -0.00000 -0.00007 0.00005 0.00017 -0.00000 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00002 0.00020 0.00020 -0.00008 0.00000 -0.00000 0.00000 0.00004 -0.00003 -0.00010 -0.00001 0.00003 0.00007 -0.00039 -0.00014 -0.00001 0.00022 -0.00003 -0.00010 -0.00009 0.00001 0.00004 -0.00002 -0.00029 0.00000 -0.00014 -0.00006 -0.00003 -0.00003 0.00003 -0.00007 -0.00003 0.00002 0.00016 0.00007 -0.00001 -0.00004 0.00013 0.00023 -0.00013 0.00008 0.00003 0.00067 0.00065 0.00067 0.00003 0.00021 0.00004 0.00022 -0.00001 0.00016 -0.00047 -0.00038 -0.00014 -0.00015 -0.00022 -0.00022 0.00024 0.00015 0.00012 0.00003 0.00009 -0.00009 0.00016 -0.00002 0.00055 0.00064 0.00053 0.00063 2.76295 2.64205 2.70391 2.71318 3.20642 2.92484 1.82452 1.93637 1.83538 1.82959 1.83668 1.83539 1.86804 2.08590 1.92415 1.92595 2.98493 2.53034 2.97738 1.82645 1.84441 1.82640 1.86813 1.86023 1.94094 1.91151 1.98849 1.89034 2.04471 1.98180 1.96300 1.94659 1.88410 1.92023 1.84638 1.81434 1.81378 1.86428 1.73210 1.84243 1.95855 1.93457 1.85489 1.81329 1.74315 1.84035 1.94749 2.97089 2.85889 2.92850 3.03346 2.92574 3.10364 3.18022 3.15039 3.17096 3.13876 -0.97284 1.07135 3.12819 -0.98059 1.25072 -3.09358 -0.86227 1.05794 -2.99394 1.58056 -0.42532 0.91273 -0.99830 -1.30938 3.06277 2.17057 -2.14511 -2.09948 -0.13199 -0.31525 1.59347 1.54782 -2.82664 0.34834 -1.55925 -1.51483 2.86076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001181 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.147261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4621 1.3981 1.4308 1.4358 1.6967 1.5477 0.9655 1.0247 0.9712 0.9682 0.9719 0.9712 0.9885 1.1039 1.0182 1.0192 1.5795 1.3389 1.5756 0.9665 0.976 0.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.0335 106.585 111.2134 109.5222 113.9304 108.304 117.1759 113.557 112.4721 111.5186 107.9526 110.0265 105.7952 103.9533 103.9196 106.8165 99.2584 105.5634 112.2245 110.8462 106.279 103.8954 99.8731 105.4485 111.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 2 13 11 13 5 2 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 8 20 1 1 1 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.7931 167.7869 173.8054 167.635 177.8181 182.2 180.5117 181.6783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -55.7779 61.3464 179.1933 -56.1853 71.649 -177.2511 -49.4168 60.6161 -171.5496 90.5862 -24.3474 52.3034 -57.1902 -75.0095 175.497 124.3513 -122.9143 -120.2982 -7.5638 -18.0678 91.3041 88.6746 -161.9534 19.9273 -89.3752 -86.8238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203456771 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:.1262,-.8401,-.9229;.7475,.4671,-.9292;.9727,-1.6996,-1.6142;-.0053,-1.2435,.4057;-1.1948,-.7722,-1.5126;-2.171,.1174,-.8212;3.7663,.1282,-.7272;3.0212,-.5192,2.6508;-.6068,2.6957,-.2627;-2.1309,-.8323,2.1278;3.1745,.5043,-.056;2.261,.5348,-.4529;-2.8012,.7291,-.2809;-2.3147,1.6227,-.1724;3.1343,-.1841,.7989;-2.8998,.3008,.6435;-1.5221,2.925,-.0626;-1.7899,3.5042,-.7855;3.0353,-1.0261,1.8277;2.1665,-1.4482,1.7748;-2.9758,-.3818,2.0097;-3.6227,-1.095,1.951;-1.1798,-.5745,-2.4559; 0.000000 1.447317 0.000000 1.390324 2.283475 0.000000 1.394766 2.296737 2.290070 0.000000 1.448209 2.376635 2.359665 2.305864 0.000000 2.490906 2.941384 3.716600 2.836920 1.490827 0.000000 3.771699 3.044457 3.454210 4.170087 5.102857 5.938062 0.000000 4.610305 4.354191 4.876427 3.837198 5.930562 6.278448 3.519272 0.000000 3.670872 2.691673 4.862078 4.040601 3.732907 3.067048 5.092286 5.655624 0.000000 3.794926 4.395316 4.938296 2.766412 3.759266 3.098330 6.621973 5.188055 4.525937 0.000000 3.442494 2.579573 3.483234 3.657729 4.779248 5.413854 0.970656 2.897936 4.375243 5.890926 0.000000 2.582342 1.588160 2.828554 3.005935 3.843620 4.466873 1.583148 3.364762 3.595828 5.274267 0.996422 0.000000 3.382932 3.616880 4.681651 3.489996 2.520208 1.031071 6.609951 6.637253 2.946756 2.947710 5.984107 5.068827 0.000000 3.547741 3.359299 4.891065 3.725965 2.964062 1.645410 6.286418 6.405421 2.019059 3.369160 5.603130 4.711585 1.023177 0.000000 3.527503 3.017821 3.576633 3.336693 4.942591 5.555337 1.681118 1.885319 4.838949 5.468835 1.098408 1.687128 6.101578 5.822247 0.000000 3.593289 3.975342 4.908566 3.289310 2.950736 1.646154 6.807674 6.305487 3.437264 2.019398 6.117772 5.281127 1.023594 1.659936 6.055448 0.000000 4.199154 3.455896 5.478832 4.460577 3.984803 2.979774 6.019182 6.313998 0.964591 4.391512 5.283708 4.491917 2.550582 1.528472 5.664816 3.046792 0.000000 4.750100 3.960180 5.949594 5.210110 4.378415 3.408387 6.501676 7.151418 1.525400 5.235330 5.846072 5.033686 2.996405 2.047323 6.353048 3.679114 0.964273 0.000000 4.007834 3.881224 4.068695 3.363622 5.395805 5.952272 2.897255 0.966747 5.611199 5.178558 2.430995 2.869953 6.449104 6.295866 1.333033 6.195756 6.320882 7.115782 0.000000 3.436580 3.604679 3.601868 2.575418 4.749930 5.291943 3.362169 1.536510 5.386532 4.355732 2.860109 2.983910 5.800423 5.770887 1.867287 5.477791 6.008914 6.836313 0.967334 0.000000 4.293394 4.818825 5.519060 3.484222 3.966264 2.985091 7.294313 6.032760 4.499703 0.964755 6.548211 5.859114 2.551803 3.035879 6.232040 1.529140 4.164434 4.931605 6.048296 5.257064 0.000000 4.730615 5.462073 5.847504 3.936454 4.242105 3.355919 7.953976 6.705377 5.325980 1.524978 7.265507 6.561469 2.997335 3.688586 6.914706 2.044637 4.962620 5.656926 6.659457 5.802662 0.964668 0.000000 2.031341 2.670187 2.570485 3.164855 0.963966 2.033139 5.286338 6.612823 3.979045 4.688420 5.087507 4.132976 3.009768 3.365964 5.418236 3.651103 4.253354 4.449483 6.026577 5.464425 4.817143 5.065549 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:.3601,-.0909,1.1218;.6357,-1.1298,.1525;1.3925,-.1145,2.0527;.3366,1.1285,.445;-.9374,-.3011,1.7295;-2.1031,-.2749,.8005;3.644,-1.3055,-.2806;3.0921,1.6035,-2.1829;-1.2301,-1.9947,-1.5842;-1.8203,2.4089,-.7216;2.9788,-1.0018,-.9188;2.0856,-1.1281,-.4955;-2.8646,-.2199,.1076;-2.6161,-.8641,-.6476;3.1135,.0768,-1.0769;-2.851,.7338,-.264;-2.1732,-1.8513,-1.7271;-2.5787,-2.706,-1.5405;3.2302,1.3935,-1.2494;2.4941,1.8137,-.7832;-2.7512,2.1654,-.7919;-3.1998,2.746,-.1657;-.9745,-1.0901,2.2822; 0.9634644 0.4837977 0.4816084 -24.65649 -24.64405 -24.64312 -19.20076 -19.17485 -19.17216 -19.15441 -19.15439 -19.12811 -6.85576 -1.20725 -1.16375 -1.15896 -1.10302 -1.08071 -1.06135 -1.04506 -1.03877 -1.01395 -0.60298 -0.59360 -0.57743 -0.57614 -0.57304 -0.57145 -0.55505 -0.55416 -0.53500 -0.50897 -0.50189 -0.46057 -0.44954 -0.43267 -0.42543 -0.42373 -0.41788 -0.41339 -0.40521 -0.39432 -0.38938 -0.37466 -0.36926 -0.36592 -0.35378 -0.34644 -0.33050 -0.01190 0.01149 0.01754 0.02312 0.05525 0.06388 0.08197 0.08825 0.10423 0.10915 0.11641 0.13029 0.13387 0.13672 0.14578 0.14679 0.15273 0.15925 0.16336 0.16943 0.17430 0.18189 0.18297 0.19408 0.20308 0.20463 0.21429 0.21917 0.22482 0.23634 0.24181 0.25020 0.25380 0.25937 0.27241 0.27964 0.28253 0.28741 0.29347 0.30375 0.30462 0.30738 0.32455 0.33738 0.34479 0.35445 0.36330 0.37292 0.38598 0.39196 0.39990 0.41773 0.42983 0.46839 0.47637 0.48282 0.48774 0.49331 0.50062 0.50614 0.50781 0.51991 0.53168 0.54709 0.56266 0.56419 0.58197 0.59919 0.61208 0.61939 0.63157 0.66120 0.66977 0.75394 0.87896 0.90137 0.92064 0.93443 0.94237 0.94948 0.95970 0.97562 0.98469 0.99600 1.00423 1.01204 1.01659 1.03099 1.03560 1.05893 1.06931 1.07988 1.11738 1.15945 1.17365 1.17492 1.18757 1.21601 1.24325 1.27041 1.27774 1.29561 1.29986 1.31893 1.33874 1.35087 1.36457 1.37649 1.38183 1.40627 1.41935 1.42406 1.43910 1.44628 1.45490 1.46096 1.46895 1.50784 1.52121 1.52450 1.53973 1.58279 1.58986 1.60494 1.62635 1.64946 1.66308 1.66877 1.68155 1.68280 1.70495 1.74816 1.79078 1.81388 1.84168 1.86975 1.91210 1.92992 1.95310 1.97763 1.98029 1.98521 2.02298 2.04174 2.05272 2.06916 2.09873 2.14013 2.16850 2.23802 2.25392 2.30462 2.32399 2.32762 2.36001 2.41455 2.51748 2.53655 2.58549 2.59534 2.60712 2.62249 2.62884 2.64511 2.66912 2.72425 2.77520 2.79515 2.82066 2.85396 3.11467 3.11998 3.13126 3.13721 3.14434 3.15395 3.19463 3.20491 3.21485 3.24341 3.26719 3.28575 3.29295 3.29485 3.29783 3.30058 3.46286 3.48473 3.50945 3.64821 3.65523 3.69052 3.76748 3.77824 3.79314 3.80018 3.82784 3.82852 3.83662 3.84345 3.86091 3.86421 3.87359 3.88170 3.89501 3.91513 3.91829 3.97001 4.03308 4.09389 4.23365 4.25298 4.37596 4.65180 4.66458 4.93550 4.94220 4.96209 5.02896 5.10284 5.13088 5.27378 5.31609 5.35318 5.39805 5.54301 5.56877 5.58802 5.59180 5.62077 5.75868 5.78280 5.84860 6.30056 6.30483 6.36671 6.41886 6.42888 6.48067 6.55341 6.58100 6.62868 14.56236 49.82927 49.84271 49.86213 49.87318 49.90372 49.95374 66.82821 66.83766 66.85002 1-A. 1.9976 -1.3032 -5.4516 5.9505 -20.9574 -29.9941 -59.0621 -0.3496 -15.8126 -4.3710 15.7138 6.6771 -22.3909 -0.3496 -15.8126 -4.3710 63.0510 0.9500 -15.8686 -36.3195 -10.6672 -22.4767 20.3069 -2.0280 -15.7669 -28.4599 -1361.6812 -376.4687 -580.8118 -132.0444 -83.9412 7.1995 31.5883 -117.4305 -60.9037 -186.9463 -370.0023 -161.2304 5.4343 -12.1146 71.2075 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6943,-2.434; 0.000000 1.462070 0.000000 1.398108 2.299986 0.000000 1.430849 2.319321 2.310638 0.000000 1.435788 2.391300 2.375857 2.323622 0.000000 2.496587 2.896901 3.760253 2.869734 1.547665 0.000000 3.961202 3.183769 3.733352 4.215483 5.312147 6.018050 0.000000 4.275742 4.307547 4.469713 3.304473 5.540810 5.943129 3.542019 0.000000 3.046837 1.936336 4.158683 3.591677 3.270827 2.807743 4.430283 5.422879 0.000000 3.085929 3.650256 4.228785 1.990019 3.251942 2.814159 5.750332 4.055118 3.991748 0.000000 3.487602 2.659866 3.579976 3.549866 4.833100 5.362582 0.971237 2.941889 3.781430 4.904311 0.000000 2.698631 1.696738 2.966487 3.028548 3.963436 4.487932 1.585032 3.418677 2.931306 4.437780 0.988519 0.000000 3.331650 3.471616 4.671691 3.455654 2.563018 1.024736 6.513817 6.247831 2.831112 2.835829 5.771018 4.938769 0.000000 3.414012 3.112178 4.765326 3.657567 2.931382 1.609373 6.054274 6.135085 1.983247 3.234169 5.308285 4.471690 1.018232 0.000000 3.371950 2.978132 3.419688 3.054594 4.777843 5.360780 1.701796 1.911177 4.286812 4.406686 1.103862 1.670247 5.793343 5.492919 0.000000 3.429217 3.691708 4.790942 3.119805 2.920030 1.609731 6.497952 5.692118 3.237825 1.987624 5.677655 4.958931 1.019158 1.635827 5.537267 0.000000 3.787281 2.851591 5.001548 4.178917 3.762770 2.897586 5.318390 6.027654 0.971925 4.138524 4.618283 3.829342 2.583610 1.579452 5.078356 3.024056 0.000000 4.383987 3.394156 5.499020 4.979156 4.219170 3.397713 5.800275 6.890187 1.543654 5.035907 5.207273 4.389915 3.111075 2.140940 5.791457 3.743141 0.966514 0.000000 3.564079 3.674905 3.578491 2.789007 4.903908 5.512371 2.943424 0.968177 5.055090 3.994756 2.438962 2.820204 5.955653 5.860280 1.338895 5.520110 5.767251 6.578285 0.000000 2.836540 3.214687 3.040614 1.868843 4.080830 4.671534 3.405521 1.555557 4.613126 3.128203 2.794499 2.838684 5.142557 5.159930 1.836547 4.686246 5.286123 6.123446 0.976020 0.000000 3.816029 4.231641 5.056544 2.894837 3.733826 2.892046 6.489937 4.829571 4.149434 0.971245 5.604831 5.106368 2.580368 3.022193 5.196647 1.575608 4.065646 4.935755 4.861831 4.042444 0.000000 4.396725 5.021482 5.545260 3.431156 4.158085 3.373132 7.284878 5.381227 5.037328 1.541913 6.424527 5.941222 3.097338 3.735076 5.927009 2.130029 4.933028 5.759091 5.431477 4.573588 0.966485 0.000000 2.013307 2.708320 2.563543 3.181268 0.965495 2.103247 5.568161 6.281089 3.524428 4.207591 5.219372 4.302083 3.088533 3.355741 5.306784 3.660476 4.037817 4.289024 5.571466 4.819802 4.642620 5.058804 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:.2401,-.1196,1.1227;.3642,-1.1948,.1397;1.309,-.2539,2.0138;.3698,1.1096,.4021;-1.0497,-.1387,1.7534;-2.2283,-.0573,.7536;3.3842,-1.5855,-.7895;2.8876,1.8228,-1.6158;-1.0306,-1.8781,-1.0165;-1.032,2.0931,-.6118;2.6614,-1.0802,-1.1963;1.827,-1.2995,-.7136;-2.882,.0237,-.0314;-2.608,-.7308,-.6579;2.8224,.0009,-1.0422;-2.6136,.8959,-.4851;-1.881,-1.8618,-1.4867;-2.2748,-2.7323,-1.3408;2.8821,1.3148,-.7916;2.0306,1.5092,-.356;-1.8952,2.1801,-1.0484;-2.2836,2.99,-.6917;-1.1521,-.8813,2.3618; 0.9896702 0.5866582 0.5717777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 7.85898886e-01 -5.12723693e-01 -2.14483157e+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 -0.007743799 0.001440010 -0.002372614 0.001021001 0.007388673 -0.000422744 0.006693037 -0.006444777 -0.005384127 0.000005638 -0.001731200 0.009263270 -0.001879177 -0.000813176 -0.001099731 0.000578681 -0.000433962 0.000172808 0.000829608 0.000452680 -0.000408689 0.000960317 0.000892810 0.002338682 0.003819558 -0.001116658 0.000004640 0.003696137 -0.000871995 0.000465191 0.000465235 0.000076122 -0.001113793 0.000675078 -0.000059954 0.000524868 -0.001187442 0.000762546 0.001472298 -0.001627047 -0.002143559 -0.000493418 -0.000079794 0.001114915 -0.001797232 0.000416699 0.001925636 -0.002279135 -0.000393033 0.000691186 0.001746569 -0.001433944 0.002662981 -0.001747532 0.000414727 -0.000998992 0.001632594 -0.002732750 -0.001768933 -0.001252830 -0.000957748 0.000656514 0.001314405 -0.002692634 -0.001651818 0.000514698 0.001151650 -0.000029048 -0.001078179 0.009263270 0.002546326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017235115753 -784.017236258549 -0.000001142796 -784.017236257454 0.000000001095 -784.017236273684 -0.000000016230 -784.017236273988 -0.000000000304 -784.017236273999 -0.000000000011 -784.017236274 6 7.814096678613e+02 -3.241520528560e+03 9.775663177434e+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) PT16457.800S Wed Jun 28 13:03:09 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 0.989961 -0.474567 -0.420143 -0.464830 -0.791909 0.545629 0.367773 0.351025 0.336546 0.334388 -0.548246 0.394074 -0.768168 0.522750 0.580134 0.527753 -0.622422 0.335809 -0.592890 0.355633 -0.617087 0.331515 0.327271 1.00000 -24.66349 -24.66195 -24.64924 -19.20574 -19.18499 -19.16953 -19.14924 -19.14818 -19.13410 -6.86939 -1.21223 -1.17185 -1.16523 -1.10600 -1.09104 -1.05589 -1.03718 -1.03346 -1.02047 -0.60657 -0.59567 -0.58603 -0.58006 -0.57577 -0.56928 -0.55673 -0.55316 -0.53387 -0.51350 -0.50903 -0.45993 -0.45256 -0.43754 -0.43294 -0.42636 -0.42012 -0.41619 -0.40985 -0.40203 -0.39664 -0.38416 -0.37312 -0.36715 -0.34970 -0.34334 -0.33629 -0.01087 0.01453 0.02012 0.02494 0.06296 0.06766 0.08189 0.08939 0.10599 0.11412 0.11622 0.13315 0.13601 0.14419 0.14769 0.15403 0.16098 0.16490 0.16753 0.17431 0.17473 0.18286 0.19476 0.20160 0.20821 0.21119 0.21449 0.21882 0.22909 0.23503 0.24167 0.24669 0.25859 0.26455 0.26902 0.27405 0.27809 0.28571 0.29015 0.30425 0.31488 0.31743 0.32493 0.33885 0.34122 0.35557 0.36909 0.37742 0.39176 0.40299 0.40596 0.46043 0.46444 0.47131 0.48190 0.48399 0.49874 0.50152 0.50677 0.50875 0.51257 0.52733 0.53514 0.55215 0.56045 0.56653 0.57707 0.60250 0.61107 0.63272 0.64487 0.66624 0.67598 0.76113 0.88474 0.91270 0.92607 0.93880 0.94648 0.95354 0.97878 0.98008 0.98253 0.99517 1.02092 1.02156 1.03260 1.04408 1.05325 1.06083 1.07907 1.08664 1.11587 1.16245 1.18247 1.19654 1.20529 1.22455 1.25406 1.25943 1.28055 1.30551 1.31468 1.33916 1.34601 1.36154 1.37283 1.37486 1.38334 1.39598 1.40621 1.42368 1.43122 1.43296 1.44092 1.45367 1.45919 1.46702 1.50998 1.52419 1.55063 1.55838 1.59238 1.59659 1.62629 1.64928 1.67827 1.69656 1.69727 1.71184 1.72606 1.74048 1.78485 1.82300 1.83557 1.84877 1.90280 1.93883 1.98065 1.98635 2.00425 2.00588 2.04379 2.07150 2.10470 2.14373 2.16220 2.17069 2.19782 2.22695 2.25598 2.28116 2.32114 2.36373 2.39845 2.40942 2.49235 2.53762 2.60442 2.61017 2.62536 2.64242 2.66642 2.69035 2.69895 2.72919 2.76417 2.78296 2.82468 2.86445 3.09461 3.10166 3.11153 3.12110 3.14313 3.15464 3.16486 3.19162 3.21458 3.23451 3.26428 3.27294 3.28867 3.30144 3.31687 3.32116 3.45112 3.46704 3.50651 3.66422 3.67616 3.69000 3.76527 3.78118 3.79513 3.80539 3.81841 3.82458 3.83425 3.83854 3.85779 3.86226 3.87676 3.88179 3.89197 3.90540 3.91138 3.94602 3.95907 4.07699 4.19330 4.21935 4.34933 4.64162 4.65918 4.94333 4.95884 4.96582 5.04266 5.09792 5.15179 5.28460 5.30704 5.35854 5.37802 5.54014 5.57994 5.60383 5.61191 5.61392 5.67066 5.68931 5.80679 6.30454 6.31685 6.38824 6.41936 6.43737 6.57605 6.59674 6.62438 6.63595 14.53762 49.82054 49.84176 49.86338 49.87110 49.89772 49.95551 66.81987 66.83403 66.84318 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 1.062503 -0.515020 -0.421391 -0.505276 -0.768483 0.513877 0.375910 0.350995 0.342854 0.349535 -0.509028 0.383992 -0.651967 0.483615 0.564697 0.488015 -0.651623 0.339522 -0.610101 0.356046 -0.654362 0.339418 0.336272 1.00000 6.91557971e-01 -7.23251829e-01 -1.61742471e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7578 -1.8383 -4.1111 4.8343 -26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015 13.6914 9.8418 -23.5332 -1.8643 -16.1349 -4.6015 61.0770 3.0481 6.1762 -19.6815 -23.9500 -38.4133 8.3784 -3.2283 -17.7506 -9.4968 -1099.7429 -356.2090 -573.5801 -101.1126 -87.6800 -15.4374 9.3871 -77.5861 -46.0262 -134.0714 -297.5547 -178.8750 -11.5327 -15.6994 53.0923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172363 6.194E-9 1.383E-5 13.120409,-11.5730799,-1.5473291,4.0321806,4.9820711,-13.9230121 C01 [X(B1F3H13O6)] 1.0696687 1.3876597 0.740012 -0.000012531 -0.000017792 0.000019918 -0.000027245 -0.000000024 -0.000003378 -0.000000602 -0.000017544 0.000006288 0.000008026 0.000005101 0.000004336 0.000006298 -0.000000584 -0.000006560 -0.000025417 0.000020315 0.000041006 0.000001225 -0.000007181 -0.000014480 0.000007841 0.000022501 0.000000018 -0.000007118 -0.000014438 -0.000013892 -0.000000166 0.000008659 0.000020723 0.000000657 0.000023764 -0.000003328 0.000003376 -0.000013532 -0.000014244 0.000018634 -0.000037327 -0.000017513 0.000009129 -0.000003081 -0.000001618 0.000002931 0.000006579 -0.000016304 -0.000004789 0.000017270 0.000005781 -0.000004464 0.000005714 -0.000014493 -0.000007322 -0.000009163 -0.000018457 0.000007056 0.000007419 -0.000002963 0.000002009 0.000011954 0.000008136 0.000007730 0.000010798 -0.000004093 0.000013790 0.000009380 0.000016508 0.000000953 -0.000028786 0.000008612 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6942,-2.434; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF77 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6943,-2.434; Optimization basicity/ CONF77 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/CONF77/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4621 1.3981 1.4308 1.4358 1.6967 1.5477 0.9655 1.0247 0.9712 0.9682 0.9719 0.9712 0.9885 1.1039 1.0182 1.0192 1.5795 1.3389 1.5756 0.9665 0.976 0.9665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.0335 106.585 111.2134 109.5222 113.9304 108.304 117.1759 113.557 112.4721 111.5186 107.9526 110.0265 105.7952 103.9533 103.9196 106.8165 99.2584 105.5634 112.2245 110.8462 106.279 103.8954 99.8731 105.4485 111.5844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 2 13 11 13 5 2 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 8 20 1 1 1 8 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.2181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.7931 167.7869 173.8054 167.635 177.8181 182.2 180.5117 181.6783 179.8364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -55.7779 61.3464 179.1933 -56.1853 71.649 -177.2511 -49.4168 60.6161 -171.5496 90.5862 -24.3474 52.3034 -57.1902 -75.0095 175.497 124.3513 -122.9143 -120.2982 -7.5638 -18.0678 91.3041 88.6746 -161.9534 19.9273 -89.3752 -86.8238 163.8737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00070 0.00250 0.00331 0.00412 0.00662 0.00807 0.00974 0.01108 0.01260 0.01554 0.01850 0.01933 0.02051 0.02291 0.02380 0.02632 0.02748 0.03036 0.03190 0.03355 0.03562 0.03816 0.03963 0.04039 0.04144 0.04753 0.05371 0.06086 0.06506 0.06557 0.06876 0.07551 0.07747 0.08292 0.08365 0.08736 0.08914 0.10092 0.10811 0.13490 0.16420 0.18422 0.21905 0.24800 0.27677 0.28931 0.33974 0.36561 0.37928 0.38427 0.41144 0.44041 0.47890 0.49511 0.50014 0.50729 0.51698 0.52278 0.52333 0.52417 0.60796 0.94344 Angle between quadratic step and forces= 78.52 degrees. 1 2 3 0.00133750 0.00000177 0.00000000 0.00000166 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.76291 2.64204 2.70391 2.71325 3.20637 2.92466 1.82452 1.93647 1.83537 1.82959 1.83667 1.83539 1.86803 2.08600 1.92418 1.92593 2.98473 2.53014 2.97747 1.82645 1.84441 1.82639 1.86809 1.86026 1.94104 1.91152 1.98846 1.89026 2.04511 1.98194 1.96301 1.94637 1.88413 1.92033 1.84648 1.81433 1.81374 1.86430 1.73239 1.84243 1.95869 1.93463 1.85492 1.81332 1.74311 1.84042 1.94752 2.97087 2.85873 2.92843 3.03348 2.92578 3.10351 3.17999 3.15052 3.17088 3.13874 -0.97351 1.07070 3.12751 -0.98062 1.25051 -3.09362 -0.86249 1.05795 -2.99411 1.58103 -0.42494 0.91287 -0.99816 -1.30916 3.06300 2.17034 -2.14526 -2.09960 -0.13201 -0.31534 1.59356 1.54766 -2.82662 0.34780 -1.55989 -1.51536 2.86013 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00003 0.00003 -0.00012 0.00037 0.00113 -0.00001 -0.00033 0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00005 0.00014 -0.00004 -0.00057 0.00013 0.00028 0.00000 -0.00000 -0.00000 0.00001 -0.00011 -0.00006 -0.00006 0.00005 0.00015 -0.00060 -0.00005 -0.00002 0.00064 -0.00005 -0.00017 -0.00018 0.00001 -0.00005 0.00017 -0.00028 0.00003 -0.00019 -0.00013 -0.00006 -0.00002 -0.00033 -0.00020 0.00000 -0.00021 0.00014 0.00018 0.00003 -0.00077 0.00001 0.00036 -0.00042 0.00012 0.00055 0.00123 0.00111 0.00119 0.00014 0.00097 0.00013 0.00096 0.00006 0.00089 -0.00093 -0.00071 -0.00061 -0.00074 -0.00106 -0.00119 0.00040 0.00025 0.00019 0.00004 0.00026 0.00008 0.00031 0.00013 0.00319 0.00382 0.00329 0.00392 0.00009 0.00003 0.00003 -0.00012 0.00037 0.00113 -0.00001 -0.00033 0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00005 0.00014 -0.00004 -0.00057 0.00013 0.00028 0.00000 -0.00000 -0.00000 0.00001 -0.00011 -0.00006 -0.00006 0.00005 0.00015 -0.00060 -0.00005 -0.00002 0.00064 -0.00005 -0.00017 -0.00018 0.00001 -0.00005 0.00017 -0.00028 0.00003 -0.00019 -0.00013 -0.00006 -0.00002 -0.00033 -0.00020 0.00000 -0.00021 0.00014 0.00018 0.00003 -0.00077 0.00001 0.00036 -0.00042 0.00012 0.00055 0.00123 0.00111 0.00119 0.00014 0.00097 0.00013 0.00096 0.00006 0.00089 -0.00093 -0.00071 -0.00061 -0.00074 -0.00106 -0.00119 0.00040 0.00025 0.00019 0.00004 0.00026 0.00008 0.00031 0.00013 0.00319 0.00382 0.00329 0.00392 2.76300 2.64207 2.70394 2.71312 3.20674 2.92580 1.82451 1.93614 1.83539 1.82959 1.83670 1.83541 1.86803 2.08594 1.92432 1.92589 2.98417 2.53027 2.97774 1.82645 1.84441 1.82639 1.86810 1.86015 1.94098 1.91147 1.98852 1.89041 2.04451 1.98189 1.96299 1.94701 1.88407 1.92015 1.84630 1.81434 1.81369 1.86447 1.73210 1.84245 1.95850 1.93450 1.85486 1.81330 1.74278 1.84023 1.94752 2.97066 2.85886 2.92862 3.03351 2.92501 3.10352 3.18035 3.15010 3.17101 3.13929 -0.97228 1.07181 3.12870 -0.98048 1.25148 -3.09348 -0.86152 1.05801 -2.99321 1.58010 -0.42565 0.91226 -0.99889 -1.31022 3.06181 2.17074 -2.14501 -2.09941 -0.13198 -0.31508 1.59363 1.54798 -2.82649 0.35099 -1.55607 -1.51207 2.86406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.005851 0.001337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.267753e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 698.5392450186 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) -0.0226198572 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.462070 0.000000 1.398108 2.299986 0.000000 1.430849 2.319321 2.310638 0.000000 1.435788 2.391300 2.375857 2.323622 0.000000 2.496587 2.896901 3.760253 2.869734 1.547665 0.000000 3.961202 3.183769 3.733352 4.215483 5.312147 6.018050 0.000000 4.275742 4.307547 4.469713 3.304473 5.540810 5.943129 3.542019 0.000000 3.046837 1.936336 4.158683 3.591677 3.270827 2.807743 4.430283 5.422879 0.000000 3.085929 3.650256 4.228785 1.990019 3.251942 2.814159 5.750332 4.055118 3.991748 0.000000 3.487602 2.659866 3.579976 3.549866 4.833100 5.362582 0.971237 2.941889 3.781430 4.904311 0.000000 2.698631 1.696738 2.966487 3.028548 3.963436 4.487932 1.585032 3.418677 2.931306 4.437780 0.988519 0.000000 3.331650 3.471616 4.671691 3.455654 2.563018 1.024736 6.513817 6.247831 2.831112 2.835829 5.771018 4.938769 0.000000 3.414012 3.112178 4.765326 3.657567 2.931382 1.609373 6.054274 6.135085 1.983247 3.234169 5.308285 4.471690 1.018232 0.000000 3.371950 2.978132 3.419688 3.054594 4.777843 5.360780 1.701796 1.911177 4.286812 4.406686 1.103862 1.670247 5.793343 5.492919 0.000000 3.429217 3.691708 4.790942 3.119805 2.920030 1.609731 6.497952 5.692118 3.237825 1.987624 5.677655 4.958931 1.019158 1.635827 5.537267 0.000000 3.787281 2.851591 5.001548 4.178917 3.762770 2.897586 5.318390 6.027654 0.971925 4.138524 4.618283 3.829342 2.583610 1.579452 5.078356 3.024056 0.000000 4.383987 3.394156 5.499020 4.979156 4.219170 3.397713 5.800275 6.890187 1.543654 5.035907 5.207273 4.389915 3.111075 2.140940 5.791457 3.743141 0.966514 0.000000 3.564079 3.674905 3.578491 2.789007 4.903908 5.512371 2.943424 0.968177 5.055090 3.994756 2.438962 2.820204 5.955653 5.860280 1.338895 5.520110 5.767251 6.578285 0.000000 2.836540 3.214687 3.040614 1.868843 4.080830 4.671534 3.405521 1.555557 4.613126 3.128203 2.794499 2.838684 5.142557 5.159930 1.836547 4.686246 5.286123 6.123446 0.976020 0.000000 3.816029 4.231641 5.056544 2.894837 3.733826 2.892046 6.489937 4.829571 4.149434 0.971245 5.604831 5.106368 2.580368 3.022193 5.196647 1.575608 4.065646 4.935755 4.861831 4.042444 0.000000 4.396725 5.021482 5.545260 3.431156 4.158085 3.373132 7.284878 5.381227 5.037328 1.541913 6.424527 5.941222 3.097338 3.735076 5.927009 2.130029 4.933028 5.759091 5.431477 4.573588 0.966485 0.000000 2.013307 2.708320 2.563543 3.181268 0.965495 2.103247 5.568161 6.281089 3.524428 4.207591 5.219372 4.302083 3.088533 3.355741 5.306784 3.660476 4.037817 4.289024 5.571466 4.819802 4.642620 5.058804 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:.2401,-.1196,1.1227;.3642,-1.1948,.1397;1.309,-.2539,2.0138;.3698,1.1096,.4021;-1.0497,-.1387,1.7534;-2.2283,-.0573,.7536;3.3842,-1.5855,-.7895;2.8876,1.8228,-1.6158;-1.0306,-1.8781,-1.0165;-1.032,2.0931,-.6118;2.6614,-1.0802,-1.1963;1.827,-1.2995,-.7136;-2.882,.0237,-.0314;-2.608,-.7308,-.6579;2.8224,.0009,-1.0422;-2.6136,.8959,-.4851;-1.881,-1.8618,-1.4867;-2.2748,-2.7323,-1.3408;2.8821,1.3148,-.7916;2.0306,1.5092,-.356;-1.8952,2.1801,-1.0484;-2.2836,2.99,-.6917;-1.1521,-.8813,2.3618; 0.9896702 0.5866582 0.5717777 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= 1.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017236274021 -784.017236274 1 7.814096728895e+02 -3.241520548320e+03 9.775663324749e+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= 2.95D+01 9.32D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.33D+00 1.48D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.12D-02 1.61D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.70D-05 9.49D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.77D-08 3.32D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.24D-10 9.80D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.96D-14 3.29D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.506 -0.009 82.768 -0.234 -0.475 75.254 75.262 -0.261 78.711 0.380 -1.071 71.664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3255.500S Wed Jun 28 13:09:59 2023 -24.66349 -24.66195 -24.64924 -19.20574 -19.18499 -19.16953 -19.14924 -19.14818 -19.13410 -6.86939 -1.21223 -1.17185 -1.16523 -1.10600 -1.09104 -1.05589 -1.03718 -1.03346 -1.02047 -0.60657 -0.59567 -0.58603 -0.58006 -0.57577 -0.56928 -0.55673 -0.55316 -0.53387 -0.51350 -0.50903 -0.45993 -0.45256 -0.43754 -0.43294 -0.42636 -0.42012 -0.41619 -0.40985 -0.40203 -0.39664 -0.38416 -0.37312 -0.36715 -0.34970 -0.34334 -0.33629 -0.01087 0.01453 0.02012 0.02494 0.06296 0.06766 0.08189 0.08939 0.10599 0.11412 0.11622 0.13315 0.13601 0.14419 0.14769 0.15403 0.16098 0.16490 0.16753 0.17431 0.17473 0.18286 0.19476 0.20160 0.20821 0.21119 0.21449 0.21882 0.22909 0.23503 0.24167 0.24669 0.25859 0.26455 0.26902 0.27405 0.27809 0.28571 0.29015 0.30425 0.31488 0.31743 0.32493 0.33885 0.34122 0.35557 0.36909 0.37742 0.39176 0.40299 0.40596 0.46043 0.46444 0.47131 0.48190 0.48399 0.49874 0.50152 0.50677 0.50875 0.51257 0.52733 0.53514 0.55215 0.56045 0.56653 0.57707 0.60250 0.61107 0.63272 0.64487 0.66624 0.67598 0.76113 0.88474 0.91270 0.92607 0.93880 0.94648 0.95354 0.97878 0.98008 0.98253 0.99517 1.02092 1.02156 1.03260 1.04408 1.05325 1.06083 1.07907 1.08664 1.11587 1.16245 1.18247 1.19654 1.20529 1.22455 1.25406 1.25943 1.28055 1.30551 1.31468 1.33916 1.34601 1.36154 1.37283 1.37486 1.38334 1.39598 1.40621 1.42368 1.43122 1.43296 1.44092 1.45367 1.45919 1.46702 1.50998 1.52419 1.55063 1.55838 1.59238 1.59659 1.62629 1.64928 1.67827 1.69656 1.69727 1.71184 1.72606 1.74048 1.78485 1.82300 1.83557 1.84877 1.90280 1.93883 1.98065 1.98635 2.00425 2.00588 2.04379 2.07150 2.10470 2.14373 2.16220 2.17069 2.19782 2.22695 2.25598 2.28116 2.32114 2.36373 2.39845 2.40942 2.49235 2.53762 2.60442 2.61017 2.62536 2.64242 2.66642 2.69035 2.69895 2.72919 2.76417 2.78296 2.82468 2.86445 3.09461 3.10166 3.11153 3.12110 3.14313 3.15464 3.16486 3.19162 3.21458 3.23451 3.26428 3.27294 3.28867 3.30144 3.31687 3.32116 3.45112 3.46704 3.50651 3.66422 3.67616 3.69000 3.76527 3.78118 3.79513 3.80539 3.81841 3.82458 3.83425 3.83854 3.85779 3.86226 3.87676 3.88179 3.89196 3.90540 3.91138 3.94602 3.95907 4.07699 4.19330 4.21935 4.34933 4.64162 4.65918 4.94333 4.95884 4.96582 5.04266 5.09792 5.15179 5.28460 5.30704 5.35854 5.37802 5.54014 5.57993 5.60383 5.61191 5.61392 5.67066 5.68931 5.80679 6.30454 6.31685 6.38824 6.41936 6.43737 6.57605 6.59674 6.62438 6.63595 14.53762 49.82054 49.84176 49.86338 49.87110 49.89772 49.95551 66.81987 66.83403 66.84318 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 1.062503 -0.515020 -0.421391 -0.505276 -0.768483 0.513877 0.375910 0.350995 0.342854 0.349535 -0.509028 0.383992 -0.651967 0.483615 0.564697 0.488015 -0.651623 0.339522 -0.610101 0.356046 -0.654362 0.339418 0.336272 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 1.062503 -0.515020 -0.421391 -0.505276 -0.432211 0.815571 0.833540 0.030753 0.096939 0.034592 1.00000 6.91557890e-01 -7.23252129e-01 -1.61742463e+00 7.85061288e+01 -9.25573931e-03 8.27684798e+01 -2.34430569e-01 -4.75085116e-01 7.52544962e+01 -24.4588 -6.8704 -0.0010 -0.0008 -0.0005 26.1724 32.0984 36.5218 53.3445 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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0.041571 0.095721 27 0.109759e+01 0.040441 0.093118 28 0.108654e+01 0.036046 0.083000 29 0.108283e+01 0.034562 0.079582 30 0.107118e+01 0.029863 0.068761 31 0.106009e+01 0.025341 0.058349 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.150632e+07 6.177917 14.225179 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7578 -1.8383 -4.1111 4.8343 -26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015 13.6914 9.8418 -23.5332 -1.8643 -16.1349 -4.6015 61.0770 3.0481 6.1762 -19.6815 -23.9500 -38.4133 8.3784 -3.2283 -17.7506 -9.4968 -1099.7428 -356.2090 -573.5801 -101.1126 -87.6800 -15.4374 9.3871 -77.5861 -46.0262 -134.0714 -297.5546 -178.8750 -11.5327 -15.6994 53.0923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172363 1.185E-9 1.383E-5 0.1722338 0.1906612 -783.8265751 -783.8256309 -783.8922861 13.1204083,-11.5730802,-1.5473282,4.0321804,4.9820703,-13.9230124 C01 [X(B1F3H13O6)] 1.0696687 1.3876599 0.7400118 2.4465192 -0.0132559 0.0723186 0.0764233 2.2805891 0.0589505 0.1133681 0.010513 2.279204 -1.0195153 -0.2521037 -0.1324991 -0.2836822 -1.3274554 -0.0734485 -0.1172538 -0.0484132 -0.6280502 -0.972896 0.3135193 0.2235769 0.2708984 -0.8293716 -0.2090448 0.2085442 -0.2020656 -0.756933 -0.784821 0.0200763 -0.0099113 0.0182165 -0.6319351 0.1924803 -0.0116776 0.195834 -1.3547243 -1.5341906 0.1826278 -0.1585184 0.1498352 -1.0043023 -0.2069405 -0.1813468 -0.1705302 -0.9777808 0.8139315 -0.4142548 -0.3540865 -0.443168 0.8161011 0.4179264 -0.3920406 0.4188059 0.7316653 0.5041322 0.0330315 -0.0567809 0.0412447 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0.000023795 -0.000003280 0.000003320 -0.000013538 -0.000014277 0.000018609 -0.000037331 -0.000017519 0.000009146 -0.000003060 -0.000001618 0.000002926 0.000006554 -0.000016288 -0.000004784 0.000017264 0.000005792 -0.000004467 0.000005715 -0.000014494 -0.000007323 -0.000009166 -0.000018456 0.000007067 0.000007422 -0.000002986 0.000002000 0.000011953 0.000008135 0.000007731 0.000010802 -0.000004099 0.000013788 0.000009379 0.000016509 0.000000951 -0.000028786 0.000008606 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6942,-2.434; 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6943,-2.434; 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/ CONF77 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 46 698.5392450186 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) -0.0226198572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462070 0.000000 1.398108 2.299986 0.000000 1.430849 2.319321 2.310638 0.000000 1.435788 2.391300 2.375857 2.323622 0.000000 2.496587 2.896901 3.760253 2.869734 1.547665 0.000000 3.961202 3.183769 3.733352 4.215483 5.312147 6.018050 0.000000 4.275742 4.307547 4.469713 3.304473 5.540810 5.943129 3.542019 0.000000 3.046837 1.936336 4.158683 3.591677 3.270827 2.807743 4.430283 5.422879 0.000000 3.085929 3.650256 4.228785 1.990019 3.251942 2.814159 5.750332 4.055118 3.991748 0.000000 3.487602 2.659866 3.579976 3.549866 4.833100 5.362582 0.971237 2.941889 3.781430 4.904311 0.000000 2.698631 1.696738 2.966487 3.028548 3.963436 4.487932 1.585032 3.418677 2.931306 4.437780 0.988519 0.000000 3.331650 3.471616 4.671691 3.455654 2.563018 1.024736 6.513817 6.247831 2.831112 2.835829 5.771018 4.938769 0.000000 3.414012 3.112178 4.765326 3.657567 2.931382 1.609373 6.054274 6.135085 1.983247 3.234169 5.308285 4.471690 1.018232 0.000000 3.371950 2.978132 3.419688 3.054594 4.777843 5.360780 1.701796 1.911177 4.286812 4.406686 1.103862 1.670247 5.793343 5.492919 0.000000 3.429217 3.691708 4.790942 3.119805 2.920030 1.609731 6.497952 5.692118 3.237825 1.987624 5.677655 4.958931 1.019158 1.635827 5.537267 0.000000 3.787281 2.851591 5.001548 4.178917 3.762770 2.897586 5.318390 6.027654 0.971925 4.138524 4.618283 3.829342 2.583610 1.579452 5.078356 3.024056 0.000000 4.383987 3.394156 5.499020 4.979156 4.219170 3.397713 5.800275 6.890187 1.543654 5.035907 5.207273 4.389915 3.111075 2.140940 5.791457 3.743141 0.966514 0.000000 3.564079 3.674905 3.578491 2.789007 4.903908 5.512371 2.943424 0.968177 5.055090 3.994756 2.438962 2.820204 5.955653 5.860280 1.338895 5.520110 5.767251 6.578285 0.000000 2.836540 3.214687 3.040614 1.868843 4.080830 4.671534 3.405521 1.555557 4.613126 3.128203 2.794499 2.838684 5.142557 5.159930 1.836547 4.686246 5.286123 6.123446 0.976020 0.000000 3.816029 4.231641 5.056544 2.894837 3.733826 2.892046 6.489937 4.829571 4.149434 0.971245 5.604831 5.106368 2.580368 3.022193 5.196647 1.575608 4.065646 4.935755 4.861831 4.042444 0.000000 4.396725 5.021482 5.545260 3.431156 4.158085 3.373132 7.284878 5.381227 5.037328 1.541913 6.424527 5.941222 3.097338 3.735076 5.927009 2.130029 4.933028 5.759091 5.431477 4.573588 0.966485 0.000000 2.013307 2.708320 2.563543 3.181268 0.965495 2.103247 5.568161 6.281089 3.524428 4.207591 5.219372 4.302083 3.088533 3.355741 5.306784 3.660476 4.037817 4.289024 5.571466 4.819802 4.642620 5.058804 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:.2401,-.1196,1.1227;.3642,-1.1948,.1397;1.309,-.2539,2.0138;.3698,1.1096,.4021;-1.0497,-.1387,1.7534;-2.2283,-.0573,.7536;3.3842,-1.5855,-.7895;2.8876,1.8228,-1.6158;-1.0306,-1.8781,-1.0165;-1.032,2.0931,-.6118;2.6614,-1.0802,-1.1963;1.827,-1.2995,-.7136;-2.882,.0237,-.0314;-2.608,-.7308,-.6579;2.8224,.0009,-1.0422;-2.6136,.8959,-.4851;-1.881,-1.8618,-1.4867;-2.2748,-2.7323,-1.3408;2.8821,1.3148,-.7916;2.0306,1.5092,-.356;-1.8952,2.1801,-1.0484;-2.2836,2.99,-.6917;-1.1521,-.8813,2.3618; 0.9896702 0.5866582 0.5717777 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= 1.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017236273998 -784.017236274 1 7.814096660992e+02 -3.241520546166e+03 9.775663371109e+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. PT55.300S Wed Jun 28 13:10:06 2023 -24.66349 -24.66194 -24.64924 -19.20574 -19.18499 -19.16953 -19.14924 -19.14818 -19.13410 -6.86939 -1.21223 -1.17185 -1.16523 -1.10600 -1.09104 -1.05589 -1.03718 -1.03346 -1.02047 -0.60657 -0.59567 -0.58603 -0.58006 -0.57577 -0.56928 -0.55673 -0.55316 -0.53387 -0.51350 -0.50903 -0.45993 -0.45256 -0.43754 -0.43294 -0.42636 -0.42012 -0.41619 -0.40985 -0.40203 -0.39664 -0.38416 -0.37312 -0.36715 -0.34970 -0.34334 -0.33629 -0.01087 0.01453 0.02012 0.02494 0.06296 0.06766 0.08189 0.08939 0.10599 0.11412 0.11622 0.13315 0.13601 0.14419 0.14769 0.15403 0.16098 0.16490 0.16753 0.17431 0.17473 0.18286 0.19476 0.20160 0.20821 0.21119 0.21449 0.21882 0.22909 0.23503 0.24167 0.24669 0.25859 0.26455 0.26902 0.27405 0.27809 0.28571 0.29015 0.30425 0.31488 0.31743 0.32493 0.33885 0.34122 0.35557 0.36909 0.37742 0.39176 0.40299 0.40596 0.46043 0.46444 0.47131 0.48190 0.48399 0.49874 0.50152 0.50677 0.50875 0.51257 0.52733 0.53514 0.55215 0.56045 0.56653 0.57707 0.60250 0.61107 0.63272 0.64487 0.66624 0.67598 0.76113 0.88474 0.91270 0.92607 0.93880 0.94648 0.95354 0.97878 0.98008 0.98253 0.99517 1.02092 1.02156 1.03260 1.04408 1.05325 1.06083 1.07907 1.08664 1.11587 1.16245 1.18247 1.19654 1.20529 1.22455 1.25406 1.25943 1.28055 1.30551 1.31468 1.33916 1.34601 1.36154 1.37283 1.37486 1.38334 1.39598 1.40621 1.42368 1.43122 1.43296 1.44092 1.45367 1.45919 1.46702 1.50998 1.52419 1.55063 1.55838 1.59238 1.59659 1.62629 1.64928 1.67827 1.69656 1.69727 1.71184 1.72606 1.74048 1.78485 1.82300 1.83557 1.84877 1.90280 1.93883 1.98065 1.98635 2.00425 2.00588 2.04379 2.07150 2.10470 2.14373 2.16220 2.17069 2.19782 2.22695 2.25598 2.28116 2.32114 2.36373 2.39845 2.40942 2.49235 2.53762 2.60442 2.61017 2.62536 2.64242 2.66642 2.69035 2.69895 2.72919 2.76417 2.78296 2.82468 2.86445 3.09461 3.10166 3.11153 3.12110 3.14313 3.15464 3.16486 3.19162 3.21458 3.23451 3.26428 3.27294 3.28867 3.30144 3.31687 3.32116 3.45112 3.46704 3.50651 3.66422 3.67616 3.69000 3.76527 3.78118 3.79513 3.80539 3.81841 3.82458 3.83425 3.83854 3.85779 3.86226 3.87676 3.88179 3.89197 3.90540 3.91138 3.94602 3.95907 4.07699 4.19330 4.21935 4.34933 4.64162 4.65918 4.94333 4.95884 4.96582 5.04266 5.09792 5.15179 5.28460 5.30704 5.35854 5.37802 5.54014 5.57994 5.60383 5.61191 5.61392 5.67066 5.68931 5.80679 6.30454 6.31685 6.38824 6.41936 6.43737 6.57605 6.59674 6.62438 6.63595 14.53762 49.82054 49.84176 49.86338 49.87110 49.89772 49.95551 66.81987 66.83403 66.84318 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 1.062503 -0.515020 -0.421391 -0.505275 -0.768483 0.513877 0.375910 0.350995 0.342854 0.349535 -0.509028 0.383992 -0.651967 0.483615 0.564697 0.488015 -0.651623 0.339522 -0.610101 0.356046 -0.654362 0.339418 0.336272 1.00000 1.7578 -1.8383 -4.1111 4.8343 -26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015 13.6914 9.8418 -23.5332 -1.8643 -16.1349 -4.6015 61.0770 3.0481 6.1762 -19.6815 -23.9500 -38.4133 8.3784 -3.2283 -17.7506 -9.4968 -1099.7429 -356.2090 -573.5801 -101.1126 -87.6800 -15.4374 9.3871 -77.5861 -46.0262 -134.0714 -297.5547 -178.8751 -11.5327 -15.6994 53.0923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172363 RMSD=1.633e-09 Dipole=1.0696686,1.3876596,0.7400121 Quadrupole=13.1204097,-11.5730796,-1.54733,4.0321809,4.9820715,-13.9230117 PG=C01 [X(B1F3H13O6)] 0 0.0371915344 -0.780900503 -0.9184433966 0 0.5597577388 0.5845934752 -0.918987326 0 0.9693555243 -1.5764171863 -1.5914440598 0 -0.0390770947 -1.1884719404 0.4510077026 0 -1.2839622332 -0.8317995409 -1.4783090859 0 -2.2928801705 0.103014478 -0.7687492364 0 3.6830405822 0.6408032863 -0.3039022435 0 2.4848272269 -1.033426112 2.5783091393 0 -0.446155718 2.2132344955 -0.6273338877 0 -1.4819869093 -0.8076653454 1.767508752 0 2.923043456 0.7611577846 0.2887356349 0 2.1087762234 0.821803167 -0.2684543159 0 -2.8287196085 0.7502218649 -0.1821640602 0 -2.2917538759 1.6146779328 -0.21652216 0 2.7896494952 -0.1350745515 0.9191990015 0 -2.72184305 0.3739387391 0.7589369201 0 -1.1992335768 2.7498532909 -0.3280810499 0 -1.3831823884 3.364497531 -1.0509398705 0 2.4881236272 -1.2288679209 1.630069411 0 1.5622165324 -1.4187462333 1.3866403688 0 -2.2694615418 -0.3389479124 2.0892312469 0 -2.8916069602 -1.0305890177 2.3512645108 0 -1.2853526428 -0.694249541 -2.4339543851 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6943,-2.434; 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/ CONF77 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 46 698.5392450186 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) -0.0226198572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462070 0.000000 1.398108 2.299986 0.000000 1.430849 2.319321 2.310638 0.000000 1.435788 2.391300 2.375857 2.323622 0.000000 2.496587 2.896901 3.760253 2.869734 1.547665 0.000000 3.961202 3.183769 3.733352 4.215483 5.312147 6.018050 0.000000 4.275742 4.307547 4.469713 3.304473 5.540810 5.943129 3.542019 0.000000 3.046837 1.936336 4.158683 3.591677 3.270827 2.807743 4.430283 5.422879 0.000000 3.085929 3.650256 4.228785 1.990019 3.251942 2.814159 5.750332 4.055118 3.991748 0.000000 3.487602 2.659866 3.579976 3.549866 4.833100 5.362582 0.971237 2.941889 3.781430 4.904311 0.000000 2.698631 1.696738 2.966487 3.028548 3.963436 4.487932 1.585032 3.418677 2.931306 4.437780 0.988519 0.000000 3.331650 3.471616 4.671691 3.455654 2.563018 1.024736 6.513817 6.247831 2.831112 2.835829 5.771018 4.938769 0.000000 3.414012 3.112178 4.765326 3.657567 2.931382 1.609373 6.054274 6.135085 1.983247 3.234169 5.308285 4.471690 1.018232 0.000000 3.371950 2.978132 3.419688 3.054594 4.777843 5.360780 1.701796 1.911177 4.286812 4.406686 1.103862 1.670247 5.793343 5.492919 0.000000 3.429217 3.691708 4.790942 3.119805 2.920030 1.609731 6.497952 5.692118 3.237825 1.987624 5.677655 4.958931 1.019158 1.635827 5.537267 0.000000 3.787281 2.851591 5.001548 4.178917 3.762770 2.897586 5.318390 6.027654 0.971925 4.138524 4.618283 3.829342 2.583610 1.579452 5.078356 3.024056 0.000000 4.383987 3.394156 5.499020 4.979156 4.219170 3.397713 5.800275 6.890187 1.543654 5.035907 5.207273 4.389915 3.111075 2.140940 5.791457 3.743141 0.966514 0.000000 3.564079 3.674905 3.578491 2.789007 4.903908 5.512371 2.943424 0.968177 5.055090 3.994756 2.438962 2.820204 5.955653 5.860280 1.338895 5.520110 5.767251 6.578285 0.000000 2.836540 3.214687 3.040614 1.868843 4.080830 4.671534 3.405521 1.555557 4.613126 3.128203 2.794499 2.838684 5.142557 5.159930 1.836547 4.686246 5.286123 6.123446 0.976020 0.000000 3.816029 4.231641 5.056544 2.894837 3.733826 2.892046 6.489937 4.829571 4.149434 0.971245 5.604831 5.106368 2.580368 3.022193 5.196647 1.575608 4.065646 4.935755 4.861831 4.042444 0.000000 4.396725 5.021482 5.545260 3.431156 4.158085 3.373132 7.284878 5.381227 5.037328 1.541913 6.424527 5.941222 3.097338 3.735076 5.927009 2.130029 4.933028 5.759091 5.431477 4.573588 0.966485 0.000000 2.013307 2.708320 2.563543 3.181268 0.965495 2.103247 5.568161 6.281089 3.524428 4.207591 5.219372 4.302083 3.088533 3.355741 5.306784 3.660476 4.037817 4.289024 5.571466 4.819802 4.642620 5.058804 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:.2401,-.1196,1.1227;.3642,-1.1948,.1397;1.309,-.2539,2.0138;.3698,1.1096,.4021;-1.0497,-.1387,1.7534;-2.2283,-.0573,.7536;3.3842,-1.5855,-.7895;2.8876,1.8228,-1.6158;-1.0306,-1.8781,-1.0165;-1.032,2.0931,-.6118;2.6614,-1.0802,-1.1963;1.827,-1.2995,-.7136;-2.882,.0237,-.0314;-2.608,-.7308,-.6579;2.8224,.0009,-1.0422;-2.6136,.8959,-.4851;-1.881,-1.8618,-1.4867;-2.2748,-2.7323,-1.3408;2.8821,1.3148,-.7916;2.0306,1.5092,-.356;-1.8952,2.1801,-1.0484;-2.2836,2.99,-.6917;-1.1521,-.8813,2.3618; 0.9896702 0.5866582 0.5717777 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= 1.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017236273998 -784.017236274 1 7.814096660992e+02 -3.241520546166e+03 9.775663371109e+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. PT888.200S Wed Jun 28 13:12:13 2023 -24.66349 -24.66194 -24.64924 -19.20574 -19.18499 -19.16953 -19.14924 -19.14818 -19.13410 -6.86939 -1.21223 -1.17185 -1.16523 -1.10600 -1.09104 -1.05589 -1.03718 -1.03346 -1.02047 -0.60657 -0.59567 -0.58603 -0.58006 -0.57577 -0.56928 -0.55673 -0.55316 -0.53387 -0.51350 -0.50903 -0.45993 -0.45256 -0.43754 -0.43294 -0.42636 -0.42012 -0.41619 -0.40985 -0.40203 -0.39664 -0.38416 -0.37312 -0.36715 -0.34970 -0.34334 -0.33629 -0.01087 0.01453 0.02012 0.02494 0.06296 0.06766 0.08189 0.08939 0.10599 0.11412 0.11622 0.13315 0.13601 0.14419 0.14769 0.15403 0.16098 0.16490 0.16753 0.17431 0.17473 0.18286 0.19476 0.20160 0.20821 0.21119 0.21449 0.21882 0.22909 0.23503 0.24167 0.24669 0.25859 0.26455 0.26902 0.27405 0.27809 0.28571 0.29015 0.30425 0.31488 0.31743 0.32493 0.33885 0.34122 0.35557 0.36909 0.37742 0.39176 0.40299 0.40596 0.46043 0.46444 0.47131 0.48190 0.48399 0.49874 0.50152 0.50677 0.50875 0.51257 0.52733 0.53514 0.55215 0.56045 0.56653 0.57707 0.60250 0.61107 0.63272 0.64487 0.66624 0.67598 0.76113 0.88474 0.91270 0.92607 0.93880 0.94648 0.95354 0.97878 0.98008 0.98253 0.99517 1.02092 1.02156 1.03260 1.04408 1.05325 1.06083 1.07907 1.08664 1.11587 1.16245 1.18247 1.19654 1.20529 1.22455 1.25406 1.25943 1.28055 1.30551 1.31468 1.33916 1.34601 1.36154 1.37283 1.37486 1.38334 1.39598 1.40621 1.42368 1.43122 1.43296 1.44092 1.45367 1.45919 1.46702 1.50998 1.52419 1.55063 1.55838 1.59238 1.59659 1.62629 1.64928 1.67827 1.69656 1.69727 1.71184 1.72606 1.74048 1.78485 1.82300 1.83557 1.84877 1.90280 1.93883 1.98065 1.98635 2.00425 2.00588 2.04379 2.07150 2.10470 2.14373 2.16220 2.17069 2.19782 2.22695 2.25598 2.28116 2.32114 2.36373 2.39845 2.40942 2.49235 2.53762 2.60442 2.61017 2.62536 2.64242 2.66642 2.69035 2.69895 2.72919 2.76417 2.78296 2.82468 2.86445 3.09461 3.10166 3.11153 3.12110 3.14313 3.15464 3.16486 3.19162 3.21458 3.23451 3.26428 3.27294 3.28867 3.30144 3.31687 3.32116 3.45112 3.46704 3.50651 3.66422 3.67616 3.69000 3.76527 3.78118 3.79513 3.80539 3.81841 3.82458 3.83425 3.83854 3.85779 3.86226 3.87676 3.88179 3.89197 3.90540 3.91138 3.94602 3.95907 4.07699 4.19330 4.21935 4.34933 4.64162 4.65918 4.94333 4.95884 4.96582 5.04266 5.09792 5.15179 5.28460 5.30704 5.35854 5.37802 5.54014 5.57994 5.60383 5.61191 5.61392 5.67066 5.68931 5.80679 6.30454 6.31685 6.38824 6.41936 6.43737 6.57605 6.59674 6.62438 6.63595 14.53762 49.82054 49.84176 49.86338 49.87110 49.89772 49.95551 66.81987 66.83403 66.84318 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 1.062503 -0.515020 -0.421391 -0.505275 -0.768483 0.513877 0.375910 0.350995 0.342854 0.349535 -0.509028 0.383992 -0.651967 0.483615 0.564697 0.488015 -0.651623 0.339522 -0.610101 0.356046 -0.654362 0.339418 0.336272 1.00000 1.7578 -1.8383 -4.1111 4.8343 -26.1065 -29.9562 -63.3312 -1.8643 -16.1349 -4.6015 13.6914 9.8418 -23.5332 -1.8643 -16.1349 -4.6015 61.0770 3.0481 6.1762 -19.6815 -23.9500 -38.4133 8.3784 -3.2283 -17.7506 -9.4968 -1099.7429 -356.2090 -573.5801 -101.1126 -87.6800 -15.4374 9.3871 -77.5861 -46.0262 -134.0714 -297.5547 -178.8751 -11.5327 -15.6994 53.0923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172363 RMSD=1.633e-09 Dipole=1.0696686,1.3876596,0.7400121 Quadrupole=13.1204097,-11.5730796,-1.54733,4.0321809,4.9820715,-13.9230117 PG=C01 [X(B1F3H13O6)] 0 0.0371915344 -0.780900503 -0.9184433966 0 0.5597577388 0.5845934752 -0.918987326 0 0.9693555243 -1.5764171863 -1.5914440598 0 -0.0390770947 -1.1884719404 0.4510077026 0 -1.2839622332 -0.8317995409 -1.4783090859 0 -2.2928801705 0.103014478 -0.7687492364 0 3.6830405822 0.6408032863 -0.3039022435 0 2.4848272269 -1.033426112 2.5783091393 0 -0.446155718 2.2132344955 -0.6273338877 0 -1.4819869093 -0.8076653454 1.767508752 0 2.923043456 0.7611577846 0.2887356349 0 2.1087762234 0.821803167 -0.2684543159 0 -2.8287196085 0.7502218649 -0.1821640602 0 -2.2917538759 1.6146779328 -0.21652216 0 2.7896494952 -0.1350745515 0.9191990015 0 -2.72184305 0.3739387391 0.7589369201 0 -1.1992335768 2.7498532909 -0.3280810499 0 -1.3831823884 3.364497531 -1.0509398705 0 2.4881236272 -1.2288679209 1.630069411 0 1.5622165324 -1.4187462333 1.3866403688 0 -2.2694615418 -0.3389479124 2.0892312469 0 -2.8916069602 -1.0305890177 2.3512645108 0 -1.2853526428 -0.694249541 -2.4339543851 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:.0372,-.7809,-.9184;.5598,.5846,-.919;.9694,-1.5764,-1.5914;-.0391,-1.1885,.451;-1.284,-.8318,-1.4783;-2.2929,.103,-.7687;3.683,.6408,-.3039;2.4848,-1.0334,2.5783;-.4462,2.2132,-.6273;-1.482,-.8077,1.7675;2.923,.7612,.2887;2.1088,.8218,-.2685;-2.8287,.7502,-.1822;-2.2918,1.6147,-.2165;2.7896,-.1351,.9192;-2.7218,.3739,.7589;-1.1992,2.7499,-.3281;-1.3832,3.3645,-1.0509;2.4881,-1.2289,1.6301;1.5622,-1.4187,1.3866;-2.2695,-.3389,2.0892;-2.8916,-1.0306,2.3513;-1.2854,-.6943,-2.434; 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/ CONF77 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 46 698.5392450186 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) -0.0226198572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.462070 0.000000 1.398108 2.299986 0.000000 1.430849 2.319321 2.310638 0.000000 1.435788 2.391300 2.375857 2.323622 0.000000 2.496587 2.896901 3.760253 2.869734 1.547665 0.000000 3.961202 3.183769 3.733352 4.215483 5.312147 6.018050 0.000000 4.275742 4.307547 4.469713 3.304473 5.540810 5.943129 3.542019 0.000000 3.046837 1.936336 4.158683 3.591677 3.270827 2.807743 4.430283 5.422879 0.000000 3.085929 3.650256 4.228785 1.990019 3.251942 2.814159 5.750332 4.055118 3.991748 0.000000 3.487602 2.659866 3.579976 3.549866 4.833100 5.362582 0.971237 2.941889 3.781430 4.904311 0.000000 2.698631 1.696738 2.966487 3.028548 3.963436 4.487932 1.585032 3.418677 2.931306 4.437780 0.988519 0.000000 3.331650 3.471616 4.671691 3.455654 2.563018 1.024736 6.513817 6.247831 2.831112 2.835829 5.771018 4.938769 0.000000 3.414012 3.112178 4.765326 3.657567 2.931382 1.609373 6.054274 6.135085 1.983247 3.234169 5.308285 4.471690 1.018232 0.000000 3.371950 2.978132 3.419688 3.054594 4.777843 5.360780 1.701796 1.911177 4.286812 4.406686 1.103862 1.670247 5.793343 5.492919 0.000000 3.429217 3.691708 4.790942 3.119805 2.920030 1.609731 6.497952 5.692118 3.237825 1.987624 5.677655 4.958931 1.019158 1.635827 5.537267 0.000000 3.787281 2.851591 5.001548 4.178917 3.762770 2.897586 5.318390 6.027654 0.971925 4.138524 4.618283 3.829342 2.583610 1.579452 5.078356 3.024056 0.000000 4.383987 3.394156 5.499020 4.979156 4.219170 3.397713 5.800275 6.890187 1.543654 5.035907 5.207273 4.389915 3.111075 2.140940 5.791457 3.743141 0.966514 0.000000 3.564079 3.674905 3.578491 2.789007 4.903908 5.512371 2.943424 0.968177 5.055090 3.994756 2.438962 2.820204 5.955653 5.860280 1.338895 5.520110 5.767251 6.578285 0.000000 2.836540 3.214687 3.040614 1.868843 4.080830 4.671534 3.405521 1.555557 4.613126 3.128203 2.794499 2.838684 5.142557 5.159930 1.836547 4.686246 5.286123 6.123446 0.976020 0.000000 3.816029 4.231641 5.056544 2.894837 3.733826 2.892046 6.489937 4.829571 4.149434 0.971245 5.604831 5.106368 2.580368 3.022193 5.196647 1.575608 4.065646 4.935755 4.861831 4.042444 0.000000 4.396725 5.021482 5.545260 3.431156 4.158085 3.373132 7.284878 5.381227 5.037328 1.541913 6.424527 5.941222 3.097338 3.735076 5.927009 2.130029 4.933028 5.759091 5.431477 4.573588 0.966485 0.000000 2.013307 2.708320 2.563543 3.181268 0.965495 2.103247 5.568161 6.281089 3.524428 4.207591 5.219372 4.302083 3.088533 3.355741 5.306784 3.660476 4.037817 4.289024 5.571466 4.819802 4.642620 5.058804 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:.2401,-.1196,1.1227;.3642,-1.1948,.1397;1.309,-.2539,2.0138;.3698,1.1096,.4021;-1.0497,-.1387,1.7534;-2.2283,-.0573,.7536;3.3842,-1.5855,-.7895;2.8876,1.8228,-1.6158;-1.0306,-1.8781,-1.0165;-1.032,2.0931,-.6118;2.6614,-1.0802,-1.1963;1.827,-1.2995,-.7136;-2.882,.0237,-.0314;-2.608,-.7308,-.6579;2.8224,.0009,-1.0422;-2.6136,.8959,-.4851;-1.881,-1.8618,-1.4867;-2.2748,-2.7323,-1.3408;2.8821,1.3148,-.7916;2.0306,1.5092,-.356;-1.8952,2.1801,-1.0484;-2.2836,2.99,-.6917;-1.1521,-.8813,2.3618; 0.9896702 0.5866582 0.5717777 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= 4.99D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022129872186 -784.055246154024 -0.033116281838 -784.055389481843 -0.000143327819 -784.055534315074 -0.000144833230 -784.055541337612 -0.000007022538 -784.055542124033 -0.000000786421 -784.055542140670 -0.000000016637 -784.055542147524 -0.000000006854 -784.055542147571 -0.000000000047 -784.055542148 9 7.812978969382e+02 -3.241737276447e+03 9.778565306793e+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. PT1054.500S Wed Jun 28 13:14:25 2023 -24.66175 -24.66012 -24.64724 -19.20521 -19.18444 -19.16931 -19.14903 -19.14800 -19.13221 -6.85943 -1.20870 -1.16925 -1.16212 -1.10485 -1.08985 -1.05474 -1.03608 -1.03227 -1.01784 -0.60483 -0.59384 -0.58401 -0.57882 -0.57444 -0.56785 -0.55509 -0.55186 -0.53122 -0.51068 -0.50617 -0.45935 -0.45194 -0.43687 -0.43180 -0.42548 -0.41985 -0.41580 -0.41000 -0.40140 -0.39617 -0.38343 -0.37203 -0.36733 -0.34999 -0.34355 -0.33567 -0.01176 0.01409 0.01916 0.02418 0.06078 0.06594 0.07992 0.08764 0.10340 0.11248 0.11418 0.13036 0.13164 0.14157 0.14349 0.15160 0.15900 0.16146 0.16475 0.17054 0.17239 0.17959 0.18886 0.19717 0.20449 0.20664 0.20897 0.21425 0.22534 0.23049 0.23808 0.24124 0.25068 0.25702 0.26232 0.26471 0.27156 0.27587 0.28181 0.29330 0.29782 0.30315 0.30975 0.32199 0.32993 0.33803 0.34867 0.37024 0.37685 0.39261 0.39845 0.40150 0.41620 0.42474 0.45321 0.46483 0.46656 0.47482 0.48059 0.48742 0.48893 0.49288 0.50246 0.51349 0.51812 0.52752 0.53165 0.53605 0.54332 0.55555 0.56250 0.57209 0.61235 0.63428 0.63741 0.64093 0.64910 0.65664 0.66975 0.67913 0.68562 0.72001 0.72699 0.74430 0.75029 0.76184 0.77294 0.78789 0.79430 0.80277 0.80790 0.81708 0.82490 0.83494 0.84549 0.86218 0.86716 0.88074 0.89195 0.91134 0.92428 0.92559 0.93218 0.94986 0.96555 0.96729 0.97885 0.98561 0.99817 1.00943 1.02226 1.03330 1.04189 1.04708 1.05961 1.06379 1.07036 1.07810 1.09527 1.09689 1.11515 1.11940 1.12697 1.13771 1.15814 1.16180 1.18044 1.18986 1.19143 1.19440 1.20836 1.22794 1.23117 1.24015 1.24608 1.25989 1.26856 1.27189 1.29147 1.30116 1.31680 1.33086 1.33408 1.34221 1.35174 1.36259 1.37337 1.37920 1.39282 1.40438 1.41142 1.41723 1.43393 1.44395 1.45778 1.46420 1.47118 1.49633 1.51147 1.52641 1.53335 1.53753 1.55250 1.56607 1.57171 1.58492 1.59066 1.60704 1.62704 1.63433 1.64959 1.65373 1.67030 1.67309 1.68841 1.69598 1.71137 1.74058 1.75514 1.78020 1.80293 1.81625 1.84225 1.85192 1.86658 1.88845 1.90962 1.92468 1.97182 1.98974 2.01582 2.01734 2.07329 2.12337 2.14648 2.17838 2.22980 2.23078 2.25117 2.28570 2.29323 2.30728 2.35849 2.44526 2.51030 2.52062 2.58562 2.66060 2.69899 2.71844 2.72883 2.74956 2.75256 2.76206 2.76568 2.78014 2.78333 2.81320 2.86344 2.87852 2.92470 2.96702 2.97818 3.02232 3.02982 3.10930 3.13228 3.15697 3.16505 3.18995 3.20469 3.22773 3.26815 3.28380 3.30184 3.31601 3.31963 3.33583 3.36142 3.36270 3.38773 3.40090 3.41646 3.42982 3.44078 3.45237 3.45542 3.46574 3.47396 3.48223 3.50525 3.53897 3.54796 3.60412 3.62178 3.69631 3.70177 3.72148 3.73685 3.76168 3.85981 3.87150 3.88907 3.98590 4.00169 4.01544 4.06307 4.08823 4.09393 4.09992 4.11171 4.13847 4.15719 4.16219 4.18051 4.23874 4.27250 4.28696 4.29788 4.31088 4.32597 4.34164 4.35534 4.43531 4.58492 4.60143 4.61150 4.64327 4.64881 4.66082 4.67503 4.68198 4.68687 4.73379 4.73747 4.75242 4.77679 4.79957 4.80980 4.83439 4.85245 4.86593 4.87443 4.88285 4.90224 4.92440 4.95334 4.96692 4.98148 5.01947 5.05290 5.05497 5.06763 5.07571 5.08448 5.09134 5.09528 5.10758 5.12220 5.14450 5.17114 5.18146 5.19962 5.22376 5.24389 5.26544 5.26733 5.27774 5.28947 5.30047 5.31871 5.34122 5.34651 5.36909 5.39809 5.40477 5.41474 5.41912 5.42760 5.45166 5.48552 5.50861 5.52705 5.55299 5.57272 5.57959 5.59231 5.59903 5.60506 5.62184 5.66648 5.70343 5.71522 5.73209 5.73972 5.74363 5.77600 5.82611 5.86778 5.88925 5.90194 5.96952 6.15957 6.44036 6.44474 6.47344 6.51140 6.59951 6.60576 6.64582 6.65020 6.65758 6.66190 6.67575 6.69006 6.70580 6.71707 6.76474 6.77201 6.77784 6.80020 6.85649 6.89378 6.89583 6.92414 6.94440 6.97317 6.98484 6.98829 7.00002 7.02001 7.03598 7.05098 7.08130 7.10362 7.12780 7.15847 7.19771 7.29663 7.35916 7.38558 7.44054 7.45954 7.65290 8.02550 8.06503 14.34089 14.35798 14.36539 14.36871 14.37296 14.38452 14.38834 14.38949 14.40338 14.41348 14.42561 14.44478 14.45103 14.45392 14.45963 14.46574 14.47673 14.53516 14.64083 14.66032 14.66430 14.67107 14.79526 14.88287 14.89550 14.95275 14.97229 15.01947 15.05174 15.06125 16.03118 19.33416 19.33914 19.36581 19.37323 19.38619 19.41104 19.42151 19.43246 19.45866 19.52261 19.54939 19.57090 19.57270 19.64693 19.66474 49.92999 49.97019 49.99665 50.03763 50.03971 50.16769 66.97324 67.04797 67.06708 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 1.365982 -0.555647 -0.461708 -0.542072 -0.996563 0.624919 0.323281 0.309225 0.415397 0.412507 -0.586589 0.445108 -0.793777 0.571855 0.718814 0.575842 -0.732264 0.304985 -0.690190 0.412157 -0.725696 0.304189 0.300244 1.00000 1.7244 -1.7853 -4.3105 4.9740 -24.9316 -30.1557 -62.5301 -1.8522 -15.7645 -4.4419 14.2742 9.0501 -23.3243 -1.8522 -15.7645 -4.4419 60.6305 2.9524 4.4401 -19.1918 -23.0994 -39.4719 7.7632 -3.2670 -17.8673 -9.0313 -1078.9783 -361.4311 -568.5824 -98.2493 -86.9562 -15.7042 8.8548 -75.5720 -44.8943 -133.0147 -293.5423 -177.3357 -10.9026 -14.7585 51.8543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0555421 RMSD=6.352e-09 Dipole=1.0630289,1.4290727,0.8107467 Quadrupole=13.4156133,-11.5395518,-1.8760615,3.6923158,4.9435064,-13.5305986 PG=C01 [X(B1F3H13O6)] 0 0.0371915344 -0.780900503 -0.9184433966 0 0.5597577388 0.5845934752 -0.918987326 0 0.9693555243 -1.5764171863 -1.5914440598 0 -0.0390770947 -1.1884719404 0.4510077026 0 -1.2839622332 -0.8317995409 -1.4783090859 0 -2.2928801705 0.103014478 -0.7687492364 0 3.6830405822 0.6408032863 -0.3039022435 0 2.4848272269 -1.033426112 2.5783091393 0 -0.446155718 2.2132344955 -0.6273338877 0 -1.4819869093 -0.8076653454 1.767508752 0 2.923043456 0.7611577846 0.2887356349 0 2.1087762234 0.821803167 -0.2684543159 0 -2.8287196085 0.7502218649 -0.1821640602 0 -2.2917538759 1.6146779328 -0.21652216 0 2.7896494952 -0.1350745515 0.9191990015 0 -2.72184305 0.3739387391 0.7589369201 0 -1.1992335768 2.7498532909 -0.3280810499 0 -1.3831823884 3.364497531 -1.0509398705 0 2.4881236272 -1.2288679209 1.630069411 0 1.5622165324 -1.4187462333 1.3866403688 0 -2.2694615418 -0.3389479124 2.0892312469 0 -2.8916069602 -1.0305890177 2.3512645108 0 -1.2853526428 -0.694249541 -2.4339543851