Gaussian 16 GINC-CIBELES2-081 LAMSABHI Optimization acidity/ CONF14 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5647;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6235;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141444/Gau-19835.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141444/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #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 acidity/ CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.4109 1.4218 1.4112 1.4373 0.9794 1.7162 1.7999 0.9621 0.9644 0.9631 0.9807 1.7628 0.9694 1.8023 0.9836 0.9622 0.9802 1.806 0.9872 1.7875 0.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 11 11 13 6 6 13 8 8 11 7 7 19 9 9 17 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 19 19 13 14 14 13 15 15 11 17 17 19 21 21 17 21 21 107.1402 107.8942 111.9506 108.3057 112.0047 109.3889 112.4151 120.3373 99.8821 96.8601 102.8304 97.4904 95.01 100.3503 104.1466 98.2302 103.1217 97.8921 105.8673 117.8588 98.4029 98.044 103.1692 94.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 10 10 16 5 18 5 10 10 16 5 18 6 11 13 17 19 21 6 11 13 17 19 21 12 16 12 20 18 20 12 16 12 20 18 20 3 2 1 1 8 1 3 2 1 1 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2208 173.0803 172.0145 174.0872 169.6487 169.6752 175.2362 181.4661 175.9748 182.8148 186.231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 19 19 1 1 6 6 11 11 14 14 13 13 14 14 8 8 11 11 7 7 19 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 5 5 5 5 5 5 12 12 12 12 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 6 19 6 19 6 19 13 15 13 15 7 21 7 21 6 15 6 15 8 17 8 17 9 21 9 21 9 17 9 17 89.6197 -153.2191 -30.7503 86.4109 -150.8402 -33.679 104.3538 -0.3535 -21.3125 -126.0198 115.6778 -7.3586 -122.5389 114.4247 -70.5621 30.2631 32.9683 133.7935 11.2766 115.176 -86.8365 17.063 -23.3187 80.2596 -122.4463 -18.8681 -84.7965 177.2382 27.0758 -70.8896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 669.3922788736 21 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= 286 RedAO= T EigKep= 2.03D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00241 0.00371 0.00435 0.00523 0.00668 0.00740 0.01065 0.01432 0.02073 0.02304 0.02570 0.02655 0.02885 0.03215 0.03410 0.04576 0.05238 0.05758 0.06005 0.06349 0.06454 0.06648 0.06914 0.07114 0.07229 0.07706 0.07907 0.08521 0.08722 0.09220 0.10351 0.11095 0.12048 0.12193 0.13834 0.14390 0.23826 0.25829 0.26019 0.27327 0.35287 0.41202 0.43313 0.46366 0.47828 0.49683 0.50479 0.50915 0.51602 0.52425 0.53700 0.54934 0.55124 0.55675 0.56594 0.83758 -1.35171724e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.69068 2.72399 2.70669 2.70304 1.85103 3.29508 3.46182 1.82307 1.83702 1.83542 1.85554 3.39159 1.84577 3.46469 1.86202 1.82400 1.85269 3.52752 1.86828 3.50242 1.84902 1.86350 1.87508 1.97130 1.88046 1.95486 1.91454 1.95302 2.14413 1.75113 1.74094 1.79439 1.70002 1.62411 1.83419 1.83240 1.70608 1.79123 1.70093 1.85587 2.17976 1.64330 1.63273 1.79017 1.66231 3.13319 2.99030 3.01564 2.90269 2.99673 2.83317 2.92798 3.03202 3.23890 3.08453 3.22464 3.22112 1.52860 -2.67208 -0.57630 1.50620 -2.66351 -0.58101 1.69986 -0.13882 -0.54044 -2.37912 2.27893 0.01894 -1.87208 2.15112 -1.14781 0.68585 0.66345 2.49710 0.23584 2.03798 -1.48197 0.32018 -0.23504 1.55527 -1.94830 -0.15799 -1.63241 3.01922 0.28353 -1.34802 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00014 -0.00019 -0.00012 0.00013 -0.00003 0.00053 0.00070 -0.00002 -0.00002 0.00002 -0.00002 0.00019 0.00005 0.00035 -0.00000 0.00000 0.00003 -0.00032 -0.00007 0.00043 -0.00001 0.00004 -0.00005 -0.00012 0.00010 -0.00002 0.00005 -0.00028 -0.00014 0.00032 -0.00059 0.00004 -0.00019 -0.00009 0.00017 0.00001 0.00002 -0.00004 -0.00057 0.00016 0.00087 0.00042 -0.00019 -0.00004 0.00064 0.00036 0.00009 0.00032 0.00030 -0.00076 -0.00011 -0.00036 0.00011 -0.00029 -0.00007 0.00004 0.00029 0.00060 0.00068 0.00065 0.00072 0.00050 0.00057 -0.00001 0.00002 0.00015 0.00018 0.00077 -0.00051 0.00042 -0.00086 -0.00047 -0.00024 -0.00050 -0.00028 0.00032 0.00023 0.00058 0.00048 -0.00035 -0.00039 -0.00033 -0.00037 -0.00106 -0.00089 -0.00023 -0.00006 0.00001 0.00000 0.00003 -0.00009 -0.00002 -0.00038 0.00009 -0.00000 -0.00000 -0.00001 -0.00000 -0.00037 -0.00001 -0.00010 0.00002 -0.00002 -0.00002 0.00013 0.00004 -0.00008 -0.00000 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00013 0.00028 -0.00019 -0.00020 0.00001 -0.00001 -0.00003 -0.00004 0.00009 -0.00015 0.00005 0.00006 -0.00005 -0.00002 -0.00003 -0.00021 0.00000 0.00011 -0.00037 -0.00003 0.00002 -0.00024 0.00011 -0.00009 0.00017 -0.00005 0.00031 -0.00017 -0.00006 -0.00010 0.00003 0.00010 0.00002 0.00010 0.00002 0.00009 0.00003 -0.00006 -0.00024 -0.00033 -0.00014 -0.00006 0.00006 0.00014 -0.00018 -0.00024 -0.00020 -0.00026 0.00036 0.00040 0.00041 0.00044 -0.00025 -0.00026 -0.00009 -0.00010 0.00017 0.00037 0.00003 0.00023 0.00016 -0.00018 -0.00009 0.00003 -0.00005 0.00014 0.00079 -0.00002 -0.00002 0.00001 -0.00002 -0.00019 0.00004 0.00026 0.00002 -0.00001 0.00001 -0.00019 -0.00002 0.00035 -0.00002 0.00002 -0.00008 -0.00010 0.00008 0.00000 0.00007 -0.00015 0.00014 0.00013 -0.00078 0.00006 -0.00020 -0.00012 0.00013 0.00010 -0.00013 0.00001 -0.00051 0.00011 0.00085 0.00039 -0.00040 -0.00004 0.00075 -0.00001 0.00006 0.00034 0.00006 -0.00066 -0.00020 -0.00019 0.00006 0.00002 -0.00023 -0.00002 0.00018 0.00063 0.00078 0.00066 0.00082 0.00051 0.00067 0.00002 -0.00004 -0.00009 -0.00015 0.00063 -0.00058 0.00048 -0.00073 -0.00065 -0.00048 -0.00070 -0.00053 0.00069 0.00062 0.00099 0.00092 -0.00060 -0.00065 -0.00042 -0.00047 -0.00089 -0.00052 -0.00019 0.00018 2.69084 2.72381 2.70659 2.70307 1.85098 3.29523 3.46261 1.82306 1.83700 1.83543 1.85552 3.39140 1.84581 3.46495 1.86204 1.82399 1.85270 3.52734 1.86825 3.50277 1.84901 1.86353 1.87500 1.97121 1.88054 1.95486 1.91460 1.95288 2.14427 1.75126 1.74016 1.79444 1.69982 1.62399 1.83431 1.83250 1.70595 1.79124 1.70043 1.85598 2.18061 1.64369 1.63233 1.79013 1.66306 3.13319 2.99036 3.01598 2.90275 2.99607 2.83297 2.92780 3.03208 3.23892 3.08430 3.22462 3.22130 1.52923 -2.67130 -0.57564 1.50702 -2.66300 -0.58034 1.69988 -0.13886 -0.54053 -2.37927 2.27955 0.01836 -1.87160 2.15040 -1.14846 0.68537 0.66274 2.49657 0.23652 2.03861 -1.48098 0.32110 -0.23564 1.55462 -1.94872 -0.15846 -1.63330 3.01870 0.28334 -1.34784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001788 0.000646 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.746951e-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 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.4238 1.4415 1.4323 1.4304 0.9795 1.7437 1.8319 0.9647 0.9721 0.9713 0.9819 1.7947 0.9767 1.8334 0.9853 0.9652 0.9804 1.8667 0.9887 1.8534 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 11 11 13 6 6 13 8 8 11 7 7 19 9 9 17 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 19 19 13 14 14 13 15 15 11 17 17 19 21 21 17 21 21 106.7708 107.434 112.9474 107.7423 112.0053 109.695 111.9 122.8496 100.3324 99.7485 102.8108 97.4042 93.0544 105.0911 104.9888 97.7514 102.6301 97.4564 106.3337 124.8911 94.1542 93.5487 102.5691 95.2434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 10 10 16 5 18 5 10 10 16 5 6 11 13 17 19 21 6 11 13 17 19 12 16 12 20 18 20 12 16 12 20 18 3 2 1 1 8 1 3 2 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3318 172.7832 166.3116 171.7 162.3286 167.7611 173.722 185.5755 176.7306 184.7582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 4 4 1 1 19 19 1 1 6 6 11 11 14 14 13 13 14 14 8 8 11 11 7 7 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 5 5 5 5 5 5 12 12 12 12 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 6 19 6 19 6 19 13 15 13 15 7 21 7 21 6 15 6 15 8 17 8 17 9 21 9 21 9 17 9 87.5823 -153.0991 -33.0196 86.299 -152.6078 -33.2892 97.395 -7.9538 -30.9647 -136.3135 130.5729 1.0851 -107.262 123.2502 -65.7645 39.2964 38.0126 143.0735 13.5124 116.7678 -84.9106 18.3448 -13.4666 89.1106 -111.6292 -9.052 -93.5304 172.9884 16.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0221300429 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.596,-.3886,-.3894;-2.7251,-.7179,-1.1688;-1.3568,1.0019,-.5648;-1.923,-.6148,.9647;-.4499,-1.1809,-.7423;.086,-.7679,-1.4504;1.5803,-2.4979,1.2884;.3144,1.9861,.2648;-.445,.1835,2.6178;2.9065,.5507,-.3754;2.3212,1.208,.0572;1.2566,.089,-2.5157;1.9023,.279,-1.7985;2.6895,-.2709,.0911;.7951,.9235,-2.6438;1.0406,2.1828,.8682;.8716,1.5813,1.6234;1.5236,-1.5653,1.0588;.7793,-1.4907,.4146;.4914,.2827,2.8196;.909,-.4354,2.3001; 0.000000 1.410934 0.000000 1.421789 2.279172 0.000000 1.411214 2.281633 2.296390 0.000000 1.437326 2.360674 2.370395 2.324690 0.000000 2.024510 2.825547 2.449084 3.145124 0.979382 0.000000 4.165696 5.267142 4.930450 3.990474 3.159076 3.567477 0.000000 3.117182 4.313361 2.109445 3.501458 3.410057 3.252446 4.770353 0.000000 3.270336 4.511043 3.410250 2.356760 3.626537 4.211543 3.613731 3.059846 0.000000 4.599489 5.826973 4.291315 5.145696 3.794570 3.293895 3.717644 3.031388 4.508546 0.000000 4.253612 5.538689 3.735939 4.707348 3.745019 3.342621 3.974666 2.162396 3.906194 0.980662 0.000000 3.589857 4.280088 3.386703 4.766385 2.769492 1.799896 4.611715 3.495457 5.409030 2.741580 3.000902 0.000000 3.830108 4.775259 3.559030 4.802803 2.963105 2.125157 4.164552 3.113352 5.002279 1.762776 2.117085 0.983593 0.000000 4.313958 5.577164 4.292154 4.707025 3.373217 3.066209 2.761023 3.281008 4.051610 0.969403 1.524355 2.996383 2.119588 0.000000 3.538551 4.154644 2.993164 4.772336 3.097496 2.188125 5.271120 3.133689 5.456164 3.121344 3.115350 0.962250 1.534932 3.534862 0.000000 3.891719 5.171434 3.032404 4.076602 4.016248 3.872191 4.730442 0.964430 3.043941 2.773480 1.802274 3.985209 3.387999 3.056694 3.739008 0.000000 3.744460 5.100862 3.176409 3.614728 3.869507 3.947704 4.153870 1.523197 2.162430 3.032942 2.166589 4.416805 3.803721 3.013880 4.318313 0.980196 0.000000 3.635074 4.871519 4.186058 3.576468 2.699327 2.999785 0.962125 3.834679 3.060070 2.906338 3.054539 3.947805 3.421829 1.992778 4.520416 3.783915 3.262684 0.000000 2.739168 3.922392 3.425640 2.893433 1.716189 2.116936 1.555499 3.510898 3.025829 3.052283 3.128556 3.363055 3.048081 2.289407 3.896477 3.710617 3.302565 0.987181 0.000000 3.886589 5.220587 3.922650 3.174189 3.964259 4.415984 3.355873 3.075701 0.963069 4.014064 3.440239 5.393412 4.828826 3.547173 5.509229 2.778527 1.806049 2.753312 3.001925 0.000000 3.675671 5.031874 3.925179 3.136172 3.414474 3.854107 2.393381 3.218599 1.522252 3.481497 3.118576 4.856754 4.277328 2.841959 5.128515 2.987083 2.127515 1.787529 2.164607 0.979708 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.733,-.0033,-.0038;3.062,.4671,.0531;1.247,.2712,-1.3115;1.7604,-1.403,.1741;.9087,.5908,1.0128;.4854,1.4213,.7122;-1.2189,-.9285,2.786;-.7492,-.0943,-1.8873;-.2138,-2.62,-.2451;-2.7296,1.1083,.0675;-2.4253,.5686,-.6927;-.5472,2.767,.1103;-1.3739,2.2349,.0819;-2.4596,.5759,.8313;-.2615,2.8069,-.8077;-1.6256,-.4963,-1.907;-1.5194,-1.2896,-1.3412;-1.3123,-.6886,1.859;-.4679,-.2425,1.6092;-1.1696,-2.5849,-.1322;-1.2809,-2.0037,.6487; 0.9707669 0.6930440 0.5709208 -24.62988 -24.62767 -24.62396 -19.12300 -19.12021 -19.11948 -19.11826 -19.11510 -19.09307 -6.83255 -1.18468 -1.14040 -1.13681 -1.02373 -1.01453 -1.01116 -1.00337 -0.99540 -0.97800 -0.55822 -0.53773 -0.52726 -0.52708 -0.52402 -0.51928 -0.51124 -0.48690 -0.48313 -0.42897 -0.41963 -0.41199 -0.40567 -0.40365 -0.39863 -0.39514 -0.38732 -0.37198 -0.37058 -0.35494 -0.34158 -0.32356 -0.32003 -0.31886 -0.31710 -0.31354 -0.30040 -0.00027 0.02822 0.02950 0.03460 0.07683 0.08216 0.08653 0.09665 0.11179 0.13367 0.13727 0.14266 0.15095 0.15574 0.16035 0.16987 0.17380 0.17857 0.18957 0.20288 0.21316 0.22029 0.22365 0.23060 0.23501 0.23658 0.24964 0.25542 0.25763 0.26184 0.26724 0.27338 0.27724 0.28008 0.28392 0.28789 0.29275 0.30476 0.31549 0.32376 0.33222 0.34137 0.35256 0.36250 0.38635 0.40509 0.42901 0.43635 0.44107 0.46378 0.47561 0.48508 0.50129 0.51896 0.52812 0.53708 0.54014 0.54067 0.56319 0.56492 0.57278 0.58167 0.60045 0.60872 0.64917 0.66278 0.66320 0.67118 0.70047 0.77781 0.94237 0.95222 0.97574 0.98326 0.98450 0.99692 1.00139 1.01663 1.02362 1.04309 1.05279 1.06650 1.07715 1.08540 1.09469 1.09987 1.11824 1.13468 1.18045 1.20694 1.26183 1.27012 1.27935 1.29162 1.29888 1.31181 1.32759 1.34508 1.35122 1.36839 1.37778 1.38036 1.38454 1.39861 1.40532 1.41796 1.42815 1.43420 1.44567 1.45705 1.45850 1.47893 1.49297 1.50316 1.51377 1.52397 1.55509 1.57591 1.59471 1.60651 1.61211 1.65024 1.66439 1.70878 1.71409 1.74632 1.77837 1.78804 1.79996 1.84828 1.99564 2.03143 2.03944 2.06892 2.08723 2.12252 2.14476 2.20328 2.23990 2.28111 2.30730 2.33042 2.34055 2.37141 2.42299 2.45965 2.50985 2.57147 2.64584 2.67378 2.69655 2.70915 2.73538 2.74559 2.76942 2.77980 2.81480 2.83376 3.08627 3.08885 3.10342 3.10860 3.12467 3.13511 3.14024 3.14603 3.15946 3.17684 3.19420 3.22450 3.23339 3.32628 3.33431 3.34087 3.36939 3.39074 3.55600 3.68506 3.72922 3.73164 3.74799 3.76545 3.79901 3.81554 3.82105 3.82757 3.84849 3.85795 3.88414 3.89539 3.90914 3.92281 3.93336 3.94590 3.95959 3.97665 3.98575 4.12391 4.24285 4.26103 4.37755 4.66467 4.67111 5.01640 5.02672 5.03511 5.04776 5.07391 5.12535 5.32313 5.38317 5.40089 5.42770 5.44541 5.50423 5.65488 5.67554 5.67757 5.70596 5.71172 5.72053 6.31333 6.32761 6.33898 6.39469 6.42837 6.45158 6.45860 6.58737 6.60365 14.59203 49.90186 49.91255 49.92852 49.93097 49.95715 49.99299 66.84327 66.85497 66.85951 1-A. -2.9156 -0.6542 2.1311 3.6702 -102.9733 -80.7725 -63.6970 0.0008 -7.4153 -9.4146 -20.4924 1.7084 18.7839 0.0008 -7.4153 -9.4146 -1.4688 -3.9589 40.1147 27.2393 -12.6194 10.5161 0.1184 -3.6328 -14.5357 8.3849 -1544.9991 -1026.0993 -421.1581 29.0305 -33.5249 -19.2571 -56.2115 -72.4111 -55.2054 -406.6506 -301.2943 -195.2814 -12.5696 -9.2661 -6.7654 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; 0.000000 1.423846 0.000000 1.441472 2.299917 0.000000 1.432316 2.302368 2.321145 0.000000 1.430388 2.379384 2.380962 2.340611 0.000000 2.012625 2.823335 2.455891 3.164202 0.979523 0.000000 4.293771 5.411158 5.034237 4.227007 3.209391 3.551917 0.000000 2.890275 4.087332 1.868707 3.214357 3.301050 3.249528 4.824095 0.000000 2.913038 4.133413 3.219684 1.927567 3.271681 3.944794 3.683080 2.906970 0.000000 4.449058 5.709829 4.099351 4.992077 3.705342 3.254968 3.574388 3.058598 4.370527 0.000000 4.080206 5.390194 3.522518 4.517918 3.646584 3.311156 3.913186 2.187980 3.800392 0.981908 0.000000 3.623330 4.320095 3.433186 4.824621 2.797941 1.831915 4.485193 3.698488 5.289782 2.772197 3.087942 0.000000 3.783174 4.743433 3.485519 4.784336 2.949798 2.125834 4.055473 3.252218 4.880595 1.794750 2.186793 0.985339 0.000000 4.178454 5.476126 4.137619 4.570388 3.281194 3.024150 2.603772 3.288604 3.889038 0.976741 1.530843 3.009362 2.151038 0.000000 3.679436 4.253897 3.169198 4.955990 3.210865 2.282166 5.278523 3.508001 5.519703 3.206973 3.294830 0.965220 1.547414 3.623410 0.000000 3.695593 4.975692 2.821734 3.811667 3.924350 3.877059 4.792249 0.972107 2.986848 2.804593 1.833437 4.167229 3.519943 3.077269 4.073333 0.000000 3.588598 4.943658 3.050077 3.372943 3.792999 3.965409 4.257935 1.524128 2.156921 3.050027 2.188427 4.584059 3.928365 3.021240 4.648061 0.980403 0.000000 3.687641 4.938949 4.238212 3.669854 2.723749 3.020157 0.964729 3.875863 3.012093 2.824529 3.023850 3.934365 3.411537 1.884646 4.634418 3.829563 3.327539 0.000000 2.791463 3.985418 3.490588 2.972426 1.743684 2.147692 1.563521 3.524069 2.835671 2.984952 3.091742 3.381639 3.060014 2.195237 4.037400 3.727108 3.327460 0.988650 0.000000 3.678252 4.987330 3.833200 2.860569 3.791142 4.344402 3.489500 3.058918 0.971264 4.046267 3.494354 5.471691 4.904838 3.548586 5.760498 2.827743 1.866685 2.799493 2.940900 0.000000 3.628212 4.978518 3.949815 3.039094 3.367156 3.877326 2.532068 3.254218 1.521303 3.492431 3.155138 4.964165 4.374314 2.827606 5.397150 3.041507 2.185345 1.853400 2.162867 0.978462 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6526,.0994,.0512;2.9743,.6215,.14;1.193,.3566,-1.2906;1.74,-1.3205,.218;.7695,.6467,1.0344;.3476,1.4751,.7257;-1.552,-.6984,2.7954;-.4589,-.2838,-1.8849;.1563,-2.3997,.0112;-2.72,.8848,-.1888;-2.3076,.3467,-.8991;-.75,2.8107,.1196;-1.4977,2.1916,-.0492;-2.476,.3972,.6216;-.4109,3.037,-.7553;-1.3115,-.7386,-1.9906;-1.2281,-1.4966,-1.3745;-1.4866,-.6531,1.834;-.6255,-.2101,1.6345;-.7794,-2.6599,.0147;-1.1534,-2.0999,.7246; 0.9465891 0.7250996 0.5896118 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -1.14707226e+00 -2.57393992e-01 8.38429493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.006977204 -0.003826040 -0.001256994 -0.008859233 -0.002330404 -0.006017360 0.003652662 0.009622488 -0.000430129 -0.001606969 -0.001128600 0.010039524 0.002514474 -0.001676828 0.000222613 -0.000738346 0.000303991 -0.000304124 0.000629921 -0.002638546 0.000761547 -0.004597939 -0.001166173 -0.003421885 -0.004657286 -0.000446799 -0.000842541 0.002424354 0.000715024 -0.001704857 -0.000914940 0.001770227 0.001119211 0.000163291 -0.002056166 -0.001955620 0.001737510 0.000088302 0.001167789 -0.000897076 -0.003696844 0.002277861 -0.001786791 0.002790161 -0.001425894 0.002570894 0.002417621 0.000019555 -0.000144718 -0.001128465 0.002288033 0.003179239 0.002322515 0.000899162 -0.003049022 0.000410159 -0.001869407 0.001864489 0.001881021 0.001991116 0.001538281 -0.002226645 -0.001557601 0.010039524 0.003083746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.147974482092 -783.147975014722 -0.000000532630 -783.147975013715 0.000000001007 -783.147975021401 -0.000000007687 -783.147975021537 -0.000000000135 -783.147975021547 -0.000000000010 -783.147975022 6 7.806499055010e+02 -3.218690018933e+03 9.820505387251e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT11021S Wed Jun 28 08:57:55 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 B F F F O H H H H O H O H H H O H O H O H 1.055697 -0.463485 -0.522105 -0.511335 -0.970730 0.435668 0.342647 0.316522 0.309416 -0.722216 0.372013 -0.740386 0.419533 0.338461 0.310139 -0.700540 0.377467 -0.776394 0.434145 -0.694123 0.389604 -1.00000 -24.63580 -24.63576 -24.62746 -19.12523 -19.12057 -19.11719 -19.11583 -19.11256 -19.09910 -6.84268 -1.18574 -1.14486 -1.13875 -1.02101 -1.01132 -1.00895 -1.00096 -0.99238 -0.98340 -0.56363 -0.53965 -0.52947 -0.52636 -0.52123 -0.51589 -0.50843 -0.48797 -0.48568 -0.43040 -0.42076 -0.41745 -0.40620 -0.40356 -0.39749 -0.39508 -0.38679 -0.37634 -0.37093 -0.35932 -0.34680 -0.32438 -0.31981 -0.31753 -0.31523 -0.31183 -0.30550 0.00050 0.02895 0.02949 0.03565 0.07652 0.08360 0.08679 0.09917 0.11483 0.13377 0.13876 0.14750 0.15269 0.15503 0.16078 0.16841 0.17181 0.18577 0.18883 0.19941 0.21267 0.21850 0.22157 0.23107 0.23448 0.24236 0.24885 0.25322 0.25676 0.26139 0.26553 0.26962 0.27739 0.27825 0.28280 0.28800 0.29769 0.30813 0.30948 0.31326 0.33254 0.33603 0.34346 0.35948 0.37898 0.40902 0.41807 0.43517 0.44186 0.46669 0.47192 0.48730 0.51438 0.52216 0.52791 0.53450 0.54032 0.54313 0.55751 0.57206 0.58181 0.58303 0.59399 0.61336 0.64767 0.65385 0.66001 0.67090 0.69752 0.77110 0.94015 0.94645 0.96769 0.98159 0.99547 1.00195 1.01674 1.02734 1.03072 1.04328 1.05171 1.06390 1.07433 1.08510 1.09416 1.10031 1.10934 1.13479 1.18534 1.20345 1.25935 1.26849 1.27615 1.29231 1.30274 1.30817 1.31781 1.33192 1.34242 1.36310 1.37342 1.37937 1.38637 1.39996 1.40309 1.41265 1.41923 1.42794 1.43865 1.44390 1.46699 1.46981 1.48391 1.49419 1.50463 1.51921 1.53722 1.56722 1.58093 1.59506 1.61887 1.65246 1.67895 1.70514 1.71618 1.74661 1.78148 1.79232 1.80572 1.85337 1.97155 2.03724 2.04799 2.05694 2.06807 2.19151 2.22157 2.22726 2.26487 2.27300 2.30777 2.31172 2.32970 2.37681 2.40404 2.43670 2.48702 2.53572 2.62480 2.65254 2.68229 2.71031 2.72982 2.74754 2.76433 2.78546 2.80096 2.82222 3.08110 3.08475 3.10490 3.11216 3.11829 3.13288 3.14508 3.14818 3.15558 3.17607 3.18288 3.22208 3.22949 3.31815 3.32475 3.34807 3.36956 3.39817 3.54895 3.67686 3.72676 3.72853 3.73948 3.76922 3.79625 3.81350 3.81781 3.83748 3.84594 3.86342 3.87893 3.88656 3.91210 3.92191 3.93260 3.94249 3.95390 3.96040 3.97434 4.10473 4.21332 4.23125 4.35814 4.65321 4.66039 5.01907 5.03176 5.03751 5.04532 5.06393 5.12641 5.31375 5.37783 5.39772 5.42525 5.44180 5.50872 5.63933 5.66263 5.66929 5.70135 5.70655 5.72179 6.31412 6.32870 6.34575 6.38706 6.44305 6.45689 6.47629 6.60752 6.63943 14.56010 49.89475 49.90914 49.92027 49.92891 49.95120 49.98328 66.83783 66.85182 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.039971 -0.456916 -0.511491 -0.514831 -0.926022 0.429983 0.345983 0.318669 0.317423 -0.740072 0.373653 -0.733499 0.409059 0.353082 0.311221 -0.707793 0.355579 -0.761874 0.421059 -0.692516 0.369331 -1.00000 -1.13077340e+00 2.66171182e-01 1.07661054e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8741 0.6765 2.7365 4.0257 -98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987 -16.6693 -0.5164 17.1857 0.2694 -8.9354 -9.3987 -1.2740 21.1679 45.8083 23.3014 -19.3135 12.7021 -4.5312 1.6637 -17.4560 8.0095 -1437.1047 -1054.8132 -436.8112 25.9840 -47.4849 -0.7123 -66.7647 -84.7534 -53.6292 -376.5056 -270.7109 -212.8452 -8.3252 -2.8888 -8.8149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.147975 4.792E-9 1.563E-5 -10.2110177,10.0856649,0.1253528,-8.4503179,-0.410979,-8.7704296 C01 [X(B1F3H11O6)] 1.294936 -0.9118557 -0.0156737 0.000050742 -0.000014213 -0.000014288 -0.000007205 -0.000008376 -0.000012026 -0.000009142 -0.000013869 -0.000011042 -0.000011281 0.000003822 -0.000003094 -0.000022107 0.000036203 0.000005659 0.000008728 -0.000022303 0.000026651 -0.000006192 0.000006011 0.000002076 0.000012185 -0.000003647 -0.000005916 0.000000716 0.000015040 -0.000008788 0.000012013 -0.000008687 0.000021820 -0.000013107 -0.000001213 -0.000021057 0.000019265 0.000021703 -0.000011465 0.000010067 -0.000003487 0.000026496 0.000001593 0.000000087 0.000001317 0.000005655 -0.000024117 -0.000003951 -0.000024276 0.000007136 -0.000001348 -0.000009396 0.000010553 -0.000009653 0.000006447 0.000008725 0.000037850 -0.000016989 -0.000011576 -0.000026740 0.000003436 0.000003807 -0.000009538 -0.000011152 -0.000001598 0.000017037 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; Gaussian 16 GINC-CIBELES2-081 LAMSABHI Optimization acidity/ CONF14 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; Optimization acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF14/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 1 1 1 1 5 5 6 7 8 9 10 10 10 11 12 12 16 17 18 18 20 2 3 4 5 6 19 12 18 16 20 11 13 14 16 13 15 17 20 19 21 21 1.4238 1.4415 1.4323 1.4304 0.9795 1.7437 1.8319 0.9647 0.9721 0.9713 0.9819 1.7947 0.9767 1.8334 0.9853 0.9652 0.9804 1.8667 0.9887 1.8534 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 11 11 13 6 6 13 8 8 11 7 7 19 9 9 17 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 19 19 13 14 14 13 15 15 11 17 17 19 21 21 17 21 21 106.7708 107.434 112.9474 107.7423 112.0053 109.695 111.9 122.8496 100.3324 99.7485 102.8108 97.4042 93.0544 105.0911 104.9888 97.7514 102.6301 97.4564 106.3337 124.8911 94.1542 93.5487 102.5691 95.2434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 10 10 16 5 18 5 10 10 16 5 18 6 11 13 17 19 21 6 11 13 17 19 21 12 16 12 20 18 20 12 16 12 20 18 20 3 2 1 1 8 1 3 2 1 1 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.5188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3318 172.7832 166.3116 171.7 162.3286 167.7611 173.722 185.5755 176.7306 184.7582 184.5564 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 19 19 1 1 6 6 11 11 14 14 13 13 14 14 8 8 11 11 7 7 19 19 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 5 5 5 5 5 5 12 12 12 12 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 6 19 6 19 6 19 13 15 13 15 7 21 7 21 6 15 6 15 8 17 8 17 9 21 9 21 9 17 9 17 87.5823 -153.0991 -33.0196 86.299 -152.6078 -33.2892 97.395 -7.9538 -30.9647 -136.3135 130.5729 1.0851 -107.262 123.2502 -65.7645 39.2964 38.0126 143.0735 13.5124 116.7678 -84.9106 18.3448 -13.4666 89.1106 -111.6292 -9.052 -93.5304 172.9884 16.2453 -77.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00157 0.00228 0.00295 0.00400 0.00445 0.00486 0.00572 0.00698 0.00869 0.00902 0.00999 0.01138 0.01191 0.01322 0.01374 0.01447 0.01622 0.01765 0.01868 0.01905 0.01942 0.02053 0.02279 0.02614 0.02955 0.03682 0.04519 0.05587 0.06213 0.06234 0.07001 0.07665 0.08442 0.08777 0.09351 0.09862 0.16516 0.18209 0.20300 0.21544 0.25620 0.26576 0.34691 0.39094 0.42798 0.44112 0.45555 0.45993 0.46243 0.47399 0.48549 0.49015 0.49695 0.52613 0.52837 0.75444 Angle between quadratic step and forces= 63.63 degrees. 1 2 3 0.00167951 0.00000168 0.00000000 0.00000129 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.69068 2.72399 2.70669 2.70304 1.85103 3.29508 3.46182 1.82307 1.83702 1.83542 1.85554 3.39159 1.84577 3.46469 1.86202 1.82400 1.85269 3.52752 1.86828 3.50242 1.84902 1.86350 1.87508 1.97130 1.88046 1.95486 1.91454 1.95302 2.14413 1.75113 1.74094 1.79439 1.70002 1.62411 1.83419 1.83240 1.70608 1.79123 1.70093 1.85587 2.17976 1.64330 1.63273 1.79017 1.66231 3.13319 2.99030 3.01564 2.90269 2.99673 2.83317 2.92798 3.03202 3.23890 3.08453 3.22464 3.22112 1.52860 -2.67208 -0.57630 1.50620 -2.66351 -0.58101 1.69986 -0.13882 -0.54044 -2.37912 2.27893 0.01894 -1.87208 2.15112 -1.14781 0.68585 0.66345 2.49710 0.23584 2.03798 -1.48197 0.32018 -0.23504 1.55527 -1.94830 -0.15799 -1.63241 3.01922 0.28353 -1.34802 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00007 -0.00012 -0.00009 -0.00068 0.00131 -0.00001 -0.00002 0.00000 -0.00001 -0.00051 0.00002 0.00023 0.00003 -0.00002 0.00000 -0.00030 0.00007 0.00024 -0.00005 0.00003 -0.00011 -0.00000 0.00000 0.00001 0.00007 0.00018 0.00092 -0.00027 -0.00213 0.00021 0.00023 -0.00054 -0.00132 0.00011 0.00025 0.00013 -0.00140 -0.00002 0.00253 0.00059 -0.00111 0.00000 0.00181 -0.00046 0.00043 0.00010 0.00036 -0.00073 -0.00081 0.00053 -0.00018 -0.00046 -0.00018 -0.00029 0.00065 0.00168 0.00221 0.00164 0.00217 0.00158 0.00212 0.00136 0.00147 0.00027 0.00038 0.00148 -0.00158 0.00191 -0.00116 -0.00161 -0.00315 -0.00158 -0.00312 0.00167 0.00167 0.00165 0.00165 -0.00091 -0.00094 -0.00107 -0.00111 -0.00068 0.00037 0.00034 0.00139 0.00006 -0.00010 0.00007 -0.00012 -0.00009 -0.00068 0.00131 -0.00001 -0.00002 0.00000 -0.00001 -0.00051 0.00002 0.00023 0.00003 -0.00002 0.00000 -0.00029 0.00007 0.00024 -0.00005 0.00003 -0.00011 -0.00000 0.00000 0.00001 0.00007 0.00018 0.00092 -0.00028 -0.00213 0.00021 0.00023 -0.00054 -0.00133 0.00011 0.00025 0.00013 -0.00140 -0.00002 0.00253 0.00059 -0.00111 0.00000 0.00181 -0.00046 0.00043 0.00010 0.00036 -0.00073 -0.00081 0.00053 -0.00019 -0.00046 -0.00018 -0.00029 0.00065 0.00168 0.00221 0.00164 0.00217 0.00158 0.00212 0.00136 0.00147 0.00027 0.00038 0.00148 -0.00158 0.00191 -0.00116 -0.00161 -0.00314 -0.00158 -0.00312 0.00167 0.00167 0.00165 0.00165 -0.00091 -0.00094 -0.00107 -0.00111 -0.00068 0.00037 0.00034 0.00139 2.69074 2.72388 2.70675 2.70292 1.85094 3.29441 3.46312 1.82307 1.83700 1.83542 1.85552 3.39107 1.84579 3.46492 1.86205 1.82398 1.85269 3.52723 1.86835 3.50266 1.84898 1.86353 1.87496 1.97130 1.88046 1.95487 1.91461 1.95321 2.14505 1.75086 1.73881 1.79460 1.70025 1.62357 1.83286 1.83251 1.70634 1.79136 1.69954 1.85585 2.18229 1.64389 1.63162 1.79017 1.66412 3.13273 2.99074 3.01574 2.90304 2.99600 2.83236 2.92851 3.03184 3.23844 3.08436 3.22435 3.22177 1.53028 -2.66987 -0.57466 1.50838 -2.66193 -0.57889 1.70122 -0.13735 -0.54016 -2.37874 2.28041 0.01736 -1.87017 2.14997 -1.14942 0.68271 0.66186 2.49398 0.23751 2.03966 -1.48032 0.32183 -0.23594 1.55433 -1.94937 -0.15910 -1.63309 3.01959 0.28387 -1.34663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.005553 0.001680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951802e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8555749629 21 21 21 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) -0.0224818251 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423846 0.000000 1.441472 2.299917 0.000000 1.432316 2.302368 2.321145 0.000000 1.430388 2.379384 2.380962 2.340611 0.000000 2.012625 2.823335 2.455891 3.164202 0.979523 0.000000 4.293771 5.411158 5.034237 4.227007 3.209391 3.551917 0.000000 2.890275 4.087332 1.868707 3.214357 3.301050 3.249528 4.824095 0.000000 2.913038 4.133413 3.219684 1.927567 3.271681 3.944794 3.683080 2.906970 0.000000 4.449058 5.709829 4.099351 4.992077 3.705342 3.254968 3.574388 3.058598 4.370527 0.000000 4.080206 5.390194 3.522518 4.517918 3.646584 3.311156 3.913186 2.187980 3.800392 0.981908 0.000000 3.623330 4.320095 3.433186 4.824621 2.797941 1.831915 4.485193 3.698488 5.289782 2.772197 3.087942 0.000000 3.783174 4.743433 3.485519 4.784336 2.949798 2.125834 4.055473 3.252218 4.880595 1.794750 2.186793 0.985339 0.000000 4.178454 5.476126 4.137619 4.570388 3.281194 3.024150 2.603772 3.288604 3.889038 0.976741 1.530843 3.009362 2.151038 0.000000 3.679436 4.253897 3.169198 4.955990 3.210865 2.282166 5.278523 3.508001 5.519703 3.206973 3.294830 0.965220 1.547414 3.623410 0.000000 3.695593 4.975692 2.821734 3.811667 3.924350 3.877059 4.792249 0.972107 2.986848 2.804593 1.833437 4.167229 3.519943 3.077269 4.073333 0.000000 3.588598 4.943658 3.050077 3.372943 3.792999 3.965409 4.257935 1.524128 2.156921 3.050027 2.188427 4.584059 3.928365 3.021240 4.648061 0.980403 0.000000 3.687641 4.938949 4.238212 3.669854 2.723749 3.020157 0.964729 3.875863 3.012093 2.824529 3.023850 3.934365 3.411537 1.884646 4.634418 3.829563 3.327539 0.000000 2.791463 3.985418 3.490588 2.972426 1.743684 2.147692 1.563521 3.524069 2.835671 2.984952 3.091742 3.381639 3.060014 2.195237 4.037400 3.727108 3.327460 0.988650 0.000000 3.678252 4.987330 3.833200 2.860569 3.791142 4.344402 3.489500 3.058918 0.971264 4.046267 3.494354 5.471691 4.904838 3.548586 5.760498 2.827743 1.866685 2.799493 2.940900 0.000000 3.628212 4.978518 3.949815 3.039094 3.367156 3.877326 2.532068 3.254218 1.521303 3.492431 3.155138 4.964165 4.374314 2.827606 5.397150 3.041507 2.185345 1.853400 2.162867 0.978462 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6526,.0994,.0512;2.9743,.6215,.14;1.193,.3566,-1.2906;1.74,-1.3205,.218;.7695,.6467,1.0344;.3476,1.4751,.7257;-1.552,-.6984,2.7954;-.4589,-.2838,-1.8849;.1563,-2.3997,.0112;-2.72,.8848,-.1888;-2.3076,.3467,-.8991;-.75,2.8107,.1196;-1.4977,2.1916,-.0492;-2.476,.3972,.6216;-.4109,3.037,-.7553;-1.3115,-.7386,-1.9906;-1.2281,-1.4966,-1.3745;-1.4866,-.6531,1.834;-.6255,-.2101,1.6345;-.7794,-2.6599,.0147;-1.1534,-2.0999,.7246; 0.9465891 0.7250996 0.5896118 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975021567 -783.147975022 1 7.806498998140e+02 -3.218690002248e+03 9.820505277271e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.29D+01 1.22D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.64D+00 1.61D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.67D-02 2.91D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.17D-04 1.12D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.24D-07 4.96D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.29D-10 2.99D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 5.12D-13 8.93D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 5.93D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.808 0.419 86.607 -0.889 -1.319 83.972 80.511 0.953 80.461 -1.279 -1.756 79.535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3494.500S Wed Jun 28 09:05:13 2023 -24.63580 -24.63576 -24.62746 -19.12523 -19.12057 -19.11719 -19.11583 -19.11256 -19.09910 -6.84268 -1.18574 -1.14486 -1.13875 -1.02101 -1.01132 -1.00895 -1.00096 -0.99238 -0.98340 -0.56363 -0.53965 -0.52947 -0.52636 -0.52123 -0.51589 -0.50843 -0.48797 -0.48568 -0.43040 -0.42076 -0.41745 -0.40620 -0.40356 -0.39749 -0.39508 -0.38679 -0.37634 -0.37093 -0.35932 -0.34680 -0.32438 -0.31981 -0.31753 -0.31523 -0.31183 -0.30550 0.00050 0.02895 0.02949 0.03565 0.07652 0.08360 0.08679 0.09917 0.11483 0.13377 0.13876 0.14750 0.15269 0.15503 0.16078 0.16841 0.17181 0.18577 0.18883 0.19941 0.21267 0.21850 0.22157 0.23107 0.23448 0.24236 0.24885 0.25322 0.25676 0.26139 0.26553 0.26962 0.27739 0.27825 0.28280 0.28800 0.29769 0.30813 0.30948 0.31326 0.33254 0.33603 0.34346 0.35948 0.37898 0.40902 0.41807 0.43517 0.44186 0.46669 0.47192 0.48730 0.51438 0.52216 0.52791 0.53450 0.54032 0.54313 0.55751 0.57206 0.58181 0.58303 0.59399 0.61336 0.64767 0.65385 0.66001 0.67090 0.69752 0.77110 0.94015 0.94645 0.96769 0.98159 0.99547 1.00195 1.01674 1.02734 1.03072 1.04328 1.05171 1.06390 1.07433 1.08510 1.09416 1.10031 1.10934 1.13479 1.18534 1.20345 1.25935 1.26849 1.27615 1.29231 1.30274 1.30817 1.31781 1.33192 1.34242 1.36310 1.37342 1.37937 1.38637 1.39996 1.40309 1.41265 1.41923 1.42794 1.43865 1.44390 1.46699 1.46981 1.48391 1.49419 1.50463 1.51921 1.53722 1.56722 1.58093 1.59506 1.61887 1.65246 1.67895 1.70514 1.71618 1.74661 1.78149 1.79232 1.80572 1.85337 1.97155 2.03724 2.04799 2.05694 2.06807 2.19151 2.22157 2.22726 2.26487 2.27300 2.30777 2.31172 2.32970 2.37681 2.40404 2.43670 2.48702 2.53572 2.62480 2.65254 2.68229 2.71031 2.72982 2.74754 2.76433 2.78546 2.80096 2.82222 3.08110 3.08475 3.10490 3.11216 3.11829 3.13288 3.14508 3.14818 3.15558 3.17607 3.18288 3.22208 3.22949 3.31815 3.32475 3.34807 3.36956 3.39817 3.54895 3.67686 3.72676 3.72853 3.73948 3.76922 3.79625 3.81350 3.81781 3.83748 3.84594 3.86342 3.87893 3.88656 3.91210 3.92191 3.93260 3.94249 3.95390 3.96040 3.97434 4.10473 4.21332 4.23125 4.35814 4.65321 4.66039 5.01907 5.03176 5.03751 5.04532 5.06393 5.12641 5.31375 5.37783 5.39772 5.42525 5.44180 5.50872 5.63933 5.66263 5.66929 5.70135 5.70655 5.72179 6.31412 6.32870 6.34575 6.38706 6.44306 6.45689 6.47629 6.60752 6.63943 14.56010 49.89475 49.90914 49.92027 49.92891 49.95120 49.98328 66.83783 66.85182 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.039971 -0.456916 -0.511491 -0.514831 -0.926022 0.429983 0.345983 0.318670 0.317423 -0.740072 0.373653 -0.733500 0.409059 0.353082 0.311221 -0.707793 0.355579 -0.761874 0.421059 -0.692516 0.369331 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.039971 -0.456916 -0.511491 -0.514831 -0.496039 -0.013338 -0.013219 -0.033544 0.005168 -0.005762 -1.00000 -1.13077343e+00 2.66170882e-01 1.07661065e+00 8.58084076e+01 4.19300599e-01 8.66067468e+01 -8.89352136e-01 -1.31893488e+00 8.39718550e+01 -11.1963 -0.0008 -0.0002 0.0001 9.0390 16.2200 43.8047 57.8581 60.0545 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 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8555749629 21 21 21 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) -0.0224818251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423846 0.000000 1.441472 2.299917 0.000000 1.432316 2.302368 2.321145 0.000000 1.430388 2.379384 2.380962 2.340611 0.000000 2.012625 2.823335 2.455891 3.164202 0.979523 0.000000 4.293771 5.411158 5.034237 4.227007 3.209391 3.551917 0.000000 2.890275 4.087332 1.868707 3.214357 3.301050 3.249528 4.824095 0.000000 2.913038 4.133413 3.219684 1.927567 3.271681 3.944794 3.683080 2.906970 0.000000 4.449058 5.709829 4.099351 4.992077 3.705342 3.254968 3.574388 3.058598 4.370527 0.000000 4.080206 5.390194 3.522518 4.517918 3.646584 3.311156 3.913186 2.187980 3.800392 0.981908 0.000000 3.623330 4.320095 3.433186 4.824621 2.797941 1.831915 4.485193 3.698488 5.289782 2.772197 3.087942 0.000000 3.783174 4.743433 3.485519 4.784336 2.949798 2.125834 4.055473 3.252218 4.880595 1.794750 2.186793 0.985339 0.000000 4.178454 5.476126 4.137619 4.570388 3.281194 3.024150 2.603772 3.288604 3.889038 0.976741 1.530843 3.009362 2.151038 0.000000 3.679436 4.253897 3.169198 4.955990 3.210865 2.282166 5.278523 3.508001 5.519703 3.206973 3.294830 0.965220 1.547414 3.623410 0.000000 3.695593 4.975692 2.821734 3.811667 3.924350 3.877059 4.792249 0.972107 2.986848 2.804593 1.833437 4.167229 3.519943 3.077269 4.073333 0.000000 3.588598 4.943658 3.050077 3.372943 3.792999 3.965409 4.257935 1.524128 2.156921 3.050027 2.188427 4.584059 3.928365 3.021240 4.648061 0.980403 0.000000 3.687641 4.938949 4.238212 3.669854 2.723749 3.020157 0.964729 3.875863 3.012093 2.824529 3.023850 3.934365 3.411537 1.884646 4.634418 3.829563 3.327539 0.000000 2.791463 3.985418 3.490588 2.972426 1.743684 2.147692 1.563521 3.524069 2.835671 2.984952 3.091742 3.381639 3.060014 2.195237 4.037400 3.727108 3.327460 0.988650 0.000000 3.678252 4.987330 3.833200 2.860569 3.791142 4.344402 3.489500 3.058918 0.971264 4.046267 3.494354 5.471691 4.904838 3.548586 5.760498 2.827743 1.866685 2.799493 2.940900 0.000000 3.628212 4.978518 3.949815 3.039094 3.367156 3.877326 2.532068 3.254218 1.521303 3.492431 3.155138 4.964165 4.374314 2.827606 5.397150 3.041507 2.185345 1.853400 2.162867 0.978462 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6526,.0994,.0512;2.9743,.6215,.14;1.193,.3566,-1.2906;1.74,-1.3205,.218;.7695,.6467,1.0344;.3476,1.4751,.7257;-1.552,-.6984,2.7954;-.4589,-.2838,-1.8849;.1563,-2.3997,.0112;-2.72,.8848,-.1888;-2.3076,.3467,-.8991;-.75,2.8107,.1196;-1.4977,2.1916,-.0492;-2.476,.3972,.6216;-.4109,3.037,-.7553;-1.3115,-.7386,-1.9906;-1.2281,-1.4966,-1.3745;-1.4866,-.6531,1.834;-.6255,-.2101,1.6345;-.7794,-2.6599,.0147;-1.1534,-2.0999,.7246; 0.9465891 0.7250996 0.5896118 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975021569 -783.147975022 1 7.806499078914e+02 -3.218690004832e+03 9.820505222336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT65.800S Wed Jun 28 09:05:22 2023 -24.63580 -24.63576 -24.62746 -19.12524 -19.12057 -19.11719 -19.11583 -19.11256 -19.09910 -6.84268 -1.18574 -1.14486 -1.13875 -1.02101 -1.01132 -1.00895 -1.00096 -0.99238 -0.98340 -0.56363 -0.53965 -0.52947 -0.52636 -0.52123 -0.51589 -0.50843 -0.48797 -0.48568 -0.43040 -0.42076 -0.41745 -0.40620 -0.40356 -0.39749 -0.39508 -0.38679 -0.37634 -0.37093 -0.35932 -0.34680 -0.32438 -0.31981 -0.31753 -0.31523 -0.31183 -0.30550 0.00050 0.02895 0.02949 0.03565 0.07652 0.08360 0.08679 0.09917 0.11483 0.13377 0.13876 0.14750 0.15269 0.15503 0.16078 0.16841 0.17181 0.18577 0.18883 0.19941 0.21267 0.21850 0.22157 0.23107 0.23448 0.24236 0.24885 0.25322 0.25676 0.26139 0.26553 0.26962 0.27739 0.27825 0.28280 0.28800 0.29769 0.30813 0.30948 0.31326 0.33254 0.33603 0.34346 0.35948 0.37898 0.40902 0.41807 0.43517 0.44186 0.46669 0.47192 0.48730 0.51438 0.52216 0.52791 0.53450 0.54032 0.54313 0.55751 0.57206 0.58181 0.58303 0.59399 0.61336 0.64767 0.65385 0.66001 0.67090 0.69752 0.77110 0.94015 0.94645 0.96769 0.98159 0.99547 1.00195 1.01674 1.02734 1.03072 1.04328 1.05171 1.06390 1.07433 1.08510 1.09416 1.10031 1.10934 1.13479 1.18534 1.20345 1.25935 1.26849 1.27615 1.29231 1.30274 1.30817 1.31781 1.33192 1.34242 1.36310 1.37342 1.37937 1.38637 1.39996 1.40309 1.41265 1.41923 1.42794 1.43865 1.44390 1.46699 1.46981 1.48391 1.49419 1.50463 1.51921 1.53722 1.56722 1.58093 1.59506 1.61887 1.65246 1.67895 1.70514 1.71618 1.74661 1.78148 1.79232 1.80572 1.85337 1.97155 2.03724 2.04799 2.05694 2.06807 2.19151 2.22157 2.22726 2.26487 2.27300 2.30777 2.31172 2.32970 2.37681 2.40404 2.43670 2.48702 2.53572 2.62480 2.65254 2.68229 2.71031 2.72982 2.74754 2.76433 2.78546 2.80096 2.82222 3.08110 3.08475 3.10490 3.11216 3.11829 3.13288 3.14508 3.14818 3.15558 3.17607 3.18288 3.22208 3.22949 3.31815 3.32475 3.34807 3.36956 3.39817 3.54895 3.67686 3.72676 3.72853 3.73948 3.76922 3.79625 3.81350 3.81781 3.83748 3.84594 3.86342 3.87893 3.88656 3.91210 3.92191 3.93260 3.94249 3.95390 3.96040 3.97434 4.10473 4.21332 4.23125 4.35814 4.65321 4.66039 5.01907 5.03176 5.03751 5.04532 5.06393 5.12641 5.31375 5.37783 5.39772 5.42525 5.44180 5.50872 5.63933 5.66263 5.66929 5.70135 5.70655 5.72179 6.31412 6.32870 6.34575 6.38706 6.44305 6.45689 6.47629 6.60752 6.63943 14.56010 49.89475 49.90914 49.92027 49.92891 49.95120 49.98328 66.83783 66.85182 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.039971 -0.456916 -0.511491 -0.514831 -0.926022 0.429983 0.345983 0.318669 0.317423 -0.740072 0.373653 -0.733499 0.409059 0.353082 0.311221 -0.707793 0.355579 -0.761874 0.421059 -0.692516 0.369332 -1.00000 -2.8741 0.6765 2.7365 4.0257 -98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987 -16.6693 -0.5164 17.1857 0.2694 -8.9354 -9.3987 -1.2740 21.1679 45.8083 23.3014 -19.3135 12.7021 -4.5312 1.6637 -17.4560 8.0095 -1437.1047 -1054.8132 -436.8112 25.9840 -47.4849 -0.7123 -66.7647 -84.7534 -53.6292 -376.5056 -270.7109 -212.8452 -8.3252 -2.8888 -8.8149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.147975 RMSD=1.437e-09 Dipole=1.294936,-0.9118557,-0.0156737 Quadrupole=-10.2110179,10.0856657,0.1253522,-8.450318,-0.4109789,-8.7704299 PG=C01 [X(B1F3H11O6)] 0 -1.5369702018 -0.2667256716 -0.3207415207 0 -2.7209329685 -0.5536452186 -1.0577944891 0 -1.2246246053 1.1202025547 -0.5588837245 0 -1.851234773 -0.410932957 1.0692124242 0 -0.4463125858 -1.127672119 -0.6602206003 0 0.0700916176 -0.7819355707 -1.4173589787 0 1.8164381508 -2.5108557421 1.1472507266 0 0.1920310649 1.9568829383 0.3271855266 0 -0.5264938883 0.0429286076 2.3938197925 0 2.8324608962 0.5706529522 -0.3521653759 0 2.2392108955 1.2279565823 0.072275958 0 1.2948370927 -0.0581355628 -2.5714927267 0 1.8913265743 0.229103694 -1.841707658 0 2.6176877107 -0.2544463763 0.1243908122 0 0.8861854159 0.7545105255 -2.8943851906 0 0.9284008921 2.1927316651 0.9163604688 0 0.7959861772 1.5888697393 1.6772857685 0 1.6308094229 -1.5696522062 1.0453656348 0 0.8429336428 -1.5043135092 0.4517230871 0 0.3401359829 0.1777775322 2.8110988816 0 0.8998342262 -0.4849949856 2.3584867668 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8555749629 21 21 21 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) -0.0224818251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423846 0.000000 1.441472 2.299917 0.000000 1.432316 2.302368 2.321145 0.000000 1.430388 2.379384 2.380962 2.340611 0.000000 2.012625 2.823335 2.455891 3.164202 0.979523 0.000000 4.293771 5.411158 5.034237 4.227007 3.209391 3.551917 0.000000 2.890275 4.087332 1.868707 3.214357 3.301050 3.249528 4.824095 0.000000 2.913038 4.133413 3.219684 1.927567 3.271681 3.944794 3.683080 2.906970 0.000000 4.449058 5.709829 4.099351 4.992077 3.705342 3.254968 3.574388 3.058598 4.370527 0.000000 4.080206 5.390194 3.522518 4.517918 3.646584 3.311156 3.913186 2.187980 3.800392 0.981908 0.000000 3.623330 4.320095 3.433186 4.824621 2.797941 1.831915 4.485193 3.698488 5.289782 2.772197 3.087942 0.000000 3.783174 4.743433 3.485519 4.784336 2.949798 2.125834 4.055473 3.252218 4.880595 1.794750 2.186793 0.985339 0.000000 4.178454 5.476126 4.137619 4.570388 3.281194 3.024150 2.603772 3.288604 3.889038 0.976741 1.530843 3.009362 2.151038 0.000000 3.679436 4.253897 3.169198 4.955990 3.210865 2.282166 5.278523 3.508001 5.519703 3.206973 3.294830 0.965220 1.547414 3.623410 0.000000 3.695593 4.975692 2.821734 3.811667 3.924350 3.877059 4.792249 0.972107 2.986848 2.804593 1.833437 4.167229 3.519943 3.077269 4.073333 0.000000 3.588598 4.943658 3.050077 3.372943 3.792999 3.965409 4.257935 1.524128 2.156921 3.050027 2.188427 4.584059 3.928365 3.021240 4.648061 0.980403 0.000000 3.687641 4.938949 4.238212 3.669854 2.723749 3.020157 0.964729 3.875863 3.012093 2.824529 3.023850 3.934365 3.411537 1.884646 4.634418 3.829563 3.327539 0.000000 2.791463 3.985418 3.490588 2.972426 1.743684 2.147692 1.563521 3.524069 2.835671 2.984952 3.091742 3.381639 3.060014 2.195237 4.037400 3.727108 3.327460 0.988650 0.000000 3.678252 4.987330 3.833200 2.860569 3.791142 4.344402 3.489500 3.058918 0.971264 4.046267 3.494354 5.471691 4.904838 3.548586 5.760498 2.827743 1.866685 2.799493 2.940900 0.000000 3.628212 4.978518 3.949815 3.039094 3.367156 3.877326 2.532068 3.254218 1.521303 3.492431 3.155138 4.964165 4.374314 2.827606 5.397150 3.041507 2.185345 1.853400 2.162867 0.978462 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6526,.0994,.0512;2.9743,.6215,.14;1.193,.3566,-1.2906;1.74,-1.3205,.218;.7695,.6467,1.0344;.3476,1.4751,.7257;-1.552,-.6984,2.7954;-.4589,-.2838,-1.8849;.1563,-2.3997,.0112;-2.72,.8848,-.1888;-2.3076,.3467,-.8991;-.75,2.8107,.1196;-1.4977,2.1916,-.0492;-2.476,.3972,.6216;-.4109,3.037,-.7553;-1.3115,-.7386,-1.9906;-1.2281,-1.4966,-1.3745;-1.4866,-.6531,1.834;-.6255,-.2101,1.6345;-.7794,-2.6599,.0147;-1.1534,-2.0999,.7246; 0.9465891 0.7250996 0.5896118 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= 286 RedAO= T EigKep= 2.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.147975021569 -783.147975022 1 7.806499078914e+02 -3.218690004832e+03 9.820505222336e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT994.700S Wed Jun 28 09:07:43 2023 -24.63580 -24.63576 -24.62746 -19.12524 -19.12057 -19.11719 -19.11583 -19.11256 -19.09910 -6.84268 -1.18574 -1.14486 -1.13875 -1.02101 -1.01132 -1.00895 -1.00096 -0.99238 -0.98340 -0.56363 -0.53965 -0.52947 -0.52636 -0.52123 -0.51589 -0.50843 -0.48797 -0.48568 -0.43040 -0.42076 -0.41745 -0.40620 -0.40356 -0.39749 -0.39508 -0.38679 -0.37634 -0.37093 -0.35932 -0.34680 -0.32438 -0.31981 -0.31753 -0.31523 -0.31183 -0.30550 0.00050 0.02895 0.02949 0.03565 0.07652 0.08360 0.08679 0.09917 0.11483 0.13377 0.13876 0.14750 0.15269 0.15503 0.16078 0.16841 0.17181 0.18577 0.18883 0.19941 0.21267 0.21850 0.22157 0.23107 0.23448 0.24236 0.24885 0.25322 0.25676 0.26139 0.26553 0.26962 0.27739 0.27825 0.28280 0.28800 0.29769 0.30813 0.30948 0.31326 0.33254 0.33603 0.34346 0.35948 0.37898 0.40902 0.41807 0.43517 0.44186 0.46669 0.47192 0.48730 0.51438 0.52216 0.52791 0.53450 0.54032 0.54313 0.55751 0.57206 0.58181 0.58303 0.59399 0.61336 0.64767 0.65385 0.66001 0.67090 0.69752 0.77110 0.94015 0.94645 0.96769 0.98159 0.99547 1.00195 1.01674 1.02734 1.03072 1.04328 1.05171 1.06390 1.07433 1.08510 1.09416 1.10031 1.10934 1.13479 1.18534 1.20345 1.25935 1.26849 1.27615 1.29231 1.30274 1.30817 1.31781 1.33192 1.34242 1.36310 1.37342 1.37937 1.38637 1.39996 1.40309 1.41265 1.41923 1.42794 1.43865 1.44390 1.46699 1.46981 1.48391 1.49419 1.50463 1.51921 1.53722 1.56722 1.58093 1.59506 1.61887 1.65246 1.67895 1.70514 1.71618 1.74661 1.78148 1.79232 1.80572 1.85337 1.97155 2.03724 2.04799 2.05694 2.06807 2.19151 2.22157 2.22726 2.26487 2.27300 2.30777 2.31172 2.32970 2.37681 2.40404 2.43670 2.48702 2.53572 2.62480 2.65254 2.68229 2.71031 2.72982 2.74754 2.76433 2.78546 2.80096 2.82222 3.08110 3.08475 3.10490 3.11216 3.11829 3.13288 3.14508 3.14818 3.15558 3.17607 3.18288 3.22208 3.22949 3.31815 3.32475 3.34807 3.36956 3.39817 3.54895 3.67686 3.72676 3.72853 3.73948 3.76922 3.79625 3.81350 3.81781 3.83748 3.84594 3.86342 3.87893 3.88656 3.91210 3.92191 3.93260 3.94249 3.95390 3.96040 3.97434 4.10473 4.21332 4.23125 4.35814 4.65321 4.66039 5.01907 5.03176 5.03751 5.04532 5.06393 5.12641 5.31375 5.37783 5.39772 5.42525 5.44180 5.50872 5.63933 5.66263 5.66929 5.70135 5.70655 5.72179 6.31412 6.32870 6.34575 6.38706 6.44305 6.45689 6.47629 6.60752 6.63943 14.56010 49.89475 49.90914 49.92027 49.92891 49.95120 49.98328 66.83783 66.85182 66.85928 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 B F F F O H H H H O H O H H H O H O H O H 1.039971 -0.456916 -0.511491 -0.514831 -0.926022 0.429983 0.345983 0.318669 0.317423 -0.740072 0.373653 -0.733499 0.409059 0.353082 0.311221 -0.707793 0.355579 -0.761874 0.421059 -0.692516 0.369332 -1.00000 -2.8741 0.6765 2.7365 4.0257 -98.3598 -82.2069 -64.5048 0.2694 -8.9354 -9.3987 -16.6693 -0.5164 17.1857 0.2694 -8.9354 -9.3987 -1.2740 21.1679 45.8083 23.3014 -19.3135 12.7021 -4.5312 1.6637 -17.4560 8.0095 -1437.1047 -1054.8132 -436.8112 25.9840 -47.4849 -0.7123 -66.7647 -84.7534 -53.6292 -376.5056 -270.7109 -212.8452 -8.3252 -2.8888 -8.8149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.147975 RMSD=1.437e-09 Dipole=1.294936,-0.9118557,-0.0156737 Quadrupole=-10.2110179,10.0856657,0.1253522,-8.450318,-0.4109789,-8.7704299 PG=C01 [X(B1F3H11O6)] 0 -1.5369702018 -0.2667256716 -0.3207415207 0 -2.7209329685 -0.5536452186 -1.0577944891 0 -1.2246246053 1.1202025547 -0.5588837245 0 -1.851234773 -0.410932957 1.0692124242 0 -0.4463125858 -1.127672119 -0.6602206003 0 0.0700916176 -0.7819355707 -1.4173589787 0 1.8164381508 -2.5108557421 1.1472507266 0 0.1920310649 1.9568829383 0.3271855266 0 -0.5264938883 0.0429286076 2.3938197925 0 2.8324608962 0.5706529522 -0.3521653759 0 2.2392108955 1.2279565823 0.072275958 0 1.2948370927 -0.0581355628 -2.5714927267 0 1.8913265743 0.229103694 -1.841707658 0 2.6176877107 -0.2544463763 0.1243908122 0 0.8861854159 0.7545105255 -2.8943851906 0 0.9284008921 2.1927316651 0.9163604688 0 0.7959861772 1.5888697393 1.6772857685 0 1.6308094229 -1.5696522062 1.0453656348 0 0.8429336428 -1.5043135092 0.4517230871 0 0.3401359829 0.1777775322 2.8110988816 0 0.8998342262 -0.4849949856 2.3584867668 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.537,-.2667,-.3207;-2.7209,-.5536,-1.0578;-1.2246,1.1202,-.5589;-1.8512,-.4109,1.0692;-.4463,-1.1277,-.6602;.0701,-.7819,-1.4174;1.8164,-2.5109,1.1473;.192,1.9569,.3272;-.5265,.0429,2.3938;2.8325,.5707,-.3522;2.2392,1.228,.0723;1.2948,-.0581,-2.5715;1.8913,.2291,-1.8417;2.6177,-.2544,.1244;.8862,.7545,-2.8944;.9284,2.1927,.9164;.796,1.5889,1.6773;1.6308,-1.5697,1.0454;.8429,-1.5043,.4517;.3401,.1778,2.8111;.8998,-.485,2.3585; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF14 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 672.8555749629 21 21 21 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) -0.0224818251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423846 0.000000 1.441472 2.299917 0.000000 1.432316 2.302368 2.321145 0.000000 1.430388 2.379384 2.380962 2.340611 0.000000 2.012625 2.823335 2.455891 3.164202 0.979523 0.000000 4.293771 5.411158 5.034237 4.227007 3.209391 3.551917 0.000000 2.890275 4.087332 1.868707 3.214357 3.301050 3.249528 4.824095 0.000000 2.913038 4.133413 3.219684 1.927567 3.271681 3.944794 3.683080 2.906970 0.000000 4.449058 5.709829 4.099351 4.992077 3.705342 3.254968 3.574388 3.058598 4.370527 0.000000 4.080206 5.390194 3.522518 4.517918 3.646584 3.311156 3.913186 2.187980 3.800392 0.981908 0.000000 3.623330 4.320095 3.433186 4.824621 2.797941 1.831915 4.485193 3.698488 5.289782 2.772197 3.087942 0.000000 3.783174 4.743433 3.485519 4.784336 2.949798 2.125834 4.055473 3.252218 4.880595 1.794750 2.186793 0.985339 0.000000 4.178454 5.476126 4.137619 4.570388 3.281194 3.024150 2.603772 3.288604 3.889038 0.976741 1.530843 3.009362 2.151038 0.000000 3.679436 4.253897 3.169198 4.955990 3.210865 2.282166 5.278523 3.508001 5.519703 3.206973 3.294830 0.965220 1.547414 3.623410 0.000000 3.695593 4.975692 2.821734 3.811667 3.924350 3.877059 4.792249 0.972107 2.986848 2.804593 1.833437 4.167229 3.519943 3.077269 4.073333 0.000000 3.588598 4.943658 3.050077 3.372943 3.792999 3.965409 4.257935 1.524128 2.156921 3.050027 2.188427 4.584059 3.928365 3.021240 4.648061 0.980403 0.000000 3.687641 4.938949 4.238212 3.669854 2.723749 3.020157 0.964729 3.875863 3.012093 2.824529 3.023850 3.934365 3.411537 1.884646 4.634418 3.829563 3.327539 0.000000 2.791463 3.985418 3.490588 2.972426 1.743684 2.147692 1.563521 3.524069 2.835671 2.984952 3.091742 3.381639 3.060014 2.195237 4.037400 3.727108 3.327460 0.988650 0.000000 3.678252 4.987330 3.833200 2.860569 3.791142 4.344402 3.489500 3.058918 0.971264 4.046267 3.494354 5.471691 4.904838 3.548586 5.760498 2.827743 1.866685 2.799493 2.940900 0.000000 3.628212 4.978518 3.949815 3.039094 3.367156 3.877326 2.532068 3.254218 1.521303 3.492431 3.155138 4.964165 4.374314 2.827606 5.397150 3.041507 2.185345 1.853400 2.162867 0.978462 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6526,.0994,.0512;2.9743,.6215,.14;1.193,.3566,-1.2906;1.74,-1.3205,.218;.7695,.6467,1.0344;.3476,1.4751,.7257;-1.552,-.6984,2.7954;-.4589,-.2838,-1.8849;.1563,-2.3997,.0112;-2.72,.8848,-.1888;-2.3076,.3467,-.8991;-.75,2.8107,.1196;-1.4977,2.1916,-.0492;-2.476,.3972,.6216;-.4109,3.037,-.7553;-1.3115,-.7386,-1.9906;-1.2281,-1.4966,-1.3745;-1.4866,-.6531,1.834;-.6255,-.2101,1.6345;-.7794,-2.6599,.0147;-1.1534,-2.0999,.7246; 0.9465891 0.7250996 0.5896118 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= 489 RedAO= T EigKep= 5.41D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152258343792 -783.184685602541 -0.032427258749 -783.184844528857 -0.000158926316 -783.184996970893 -0.000152442037 -783.185005103003 -0.000008132109 -783.185005962402 -0.000000859400 -783.185005981699 -0.000000019297 -783.185005992311 -0.000000010612 -783.185005992307 0.000000000004 -783.185005992 9 7.805402713890e+02 -3.219001538892e+03 9.824346618256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1314.300S Wed Jun 28 09:10:28 2023 -24.63386 -24.63382 -24.62575 -19.12472 -19.12012 -19.11692 -19.11540 -19.11228 -19.09703 -6.83263 -1.18208 -1.14196 -1.13588 -1.01968 -1.00994 -1.00756 -0.99961 -0.99084 -0.98080 -0.56029 -0.53822 -0.52745 -0.52464 -0.51979 -0.51460 -0.50597 -0.48511 -0.48273 -0.42943 -0.42026 -0.41661 -0.40566 -0.40333 -0.39696 -0.39440 -0.38652 -0.37543 -0.37032 -0.35846 -0.34563 -0.32442 -0.31969 -0.31759 -0.31531 -0.31192 -0.30475 -0.00008 0.02848 0.02891 0.03471 0.07462 0.08217 0.08543 0.09692 0.11122 0.13161 0.13587 0.14557 0.14798 0.15202 0.15864 0.16195 0.16339 0.18275 0.18507 0.19373 0.20517 0.21341 0.21688 0.22451 0.22913 0.23409 0.24123 0.24373 0.24657 0.25441 0.25808 0.26410 0.26971 0.27226 0.27626 0.28069 0.28720 0.28895 0.29948 0.30136 0.30600 0.31656 0.32614 0.35023 0.37565 0.39554 0.40917 0.41509 0.42267 0.42576 0.43938 0.44713 0.46165 0.46818 0.47827 0.49276 0.49854 0.50356 0.51410 0.53068 0.53502 0.54890 0.55658 0.55997 0.56788 0.58082 0.59318 0.59842 0.60726 0.62345 0.63366 0.64141 0.65309 0.65500 0.66721 0.68945 0.69964 0.70360 0.72288 0.72948 0.76127 0.76303 0.77366 0.79061 0.79626 0.81677 0.82470 0.85368 0.86468 0.88365 0.89321 0.90614 0.91716 0.92966 0.93691 0.94717 0.95349 0.96791 0.98873 0.99226 0.99667 1.00235 1.01035 1.01965 1.02149 1.03871 1.04357 1.06117 1.06746 1.07153 1.07416 1.09203 1.10273 1.11374 1.13092 1.13131 1.14273 1.15634 1.16435 1.17038 1.18597 1.20162 1.20415 1.21182 1.22045 1.23918 1.24234 1.25160 1.26645 1.27229 1.28985 1.29573 1.31838 1.32637 1.33047 1.34610 1.35161 1.35340 1.35597 1.36321 1.38138 1.38966 1.40871 1.41416 1.42707 1.43434 1.44509 1.47087 1.48230 1.49081 1.50168 1.51343 1.51980 1.52965 1.54870 1.55479 1.56938 1.58961 1.59330 1.61378 1.64985 1.66498 1.67979 1.68370 1.69470 1.70964 1.72357 1.72459 1.76130 1.78710 1.82063 1.84889 1.86678 1.87943 1.94667 1.95599 1.96841 1.99922 2.03419 2.05224 2.06300 2.09260 2.14991 2.16485 2.19389 2.21464 2.22385 2.24455 2.26983 2.28096 2.30326 2.31287 2.32097 2.38599 2.50757 2.53250 2.58325 2.67235 2.68881 2.71675 2.72481 2.74165 2.75771 2.77934 2.79304 2.82879 2.85205 2.86652 2.88388 2.91478 2.98370 2.99507 3.09024 3.12796 3.15340 3.16202 3.18174 3.20177 3.24842 3.26590 3.30208 3.30449 3.33364 3.33956 3.34998 3.38481 3.39568 3.41076 3.44132 3.45734 3.46596 3.48971 3.49423 3.49735 3.51311 3.52716 3.54653 3.56613 3.57762 3.59034 3.59628 3.62213 3.67858 3.75944 3.84447 3.84901 3.91842 3.92559 3.96532 3.98901 4.04168 4.07246 4.12069 4.12398 4.14013 4.16286 4.18315 4.19444 4.21686 4.23487 4.25922 4.31097 4.33832 4.34099 4.37248 4.37777 4.39540 4.65250 4.65996 4.66720 4.67482 4.68430 4.69086 4.71888 4.72175 4.72944 4.74424 4.75430 4.76582 4.77945 4.79583 4.81402 4.84200 4.85119 4.88620 4.89100 4.89190 4.90910 4.92306 4.92967 4.96300 5.00897 5.02007 5.02198 5.02629 5.03224 5.04852 5.08507 5.12236 5.15846 5.15907 5.17638 5.19832 5.20955 5.22836 5.24909 5.25879 5.27440 5.27678 5.30153 5.31473 5.32974 5.33383 5.34684 5.36941 5.37044 5.37914 5.38855 5.40687 5.42500 5.43616 5.44545 5.47432 5.47801 5.50058 5.53077 5.54622 5.58399 5.60017 5.61413 5.62133 5.62499 5.64406 5.66923 5.69888 5.70976 5.73926 5.76114 5.79531 5.80126 5.82748 5.86172 5.86813 5.88747 5.93069 5.99878 6.10457 6.43064 6.45331 6.49864 6.50641 6.52317 6.59598 6.65888 6.66429 6.66706 6.66886 6.68505 6.71787 6.71960 6.74922 6.80646 6.86286 6.87148 6.89428 6.94813 6.96955 6.97731 6.98954 6.99574 7.01526 7.03690 7.06162 7.08416 7.09550 7.10069 7.13135 7.13802 7.14842 7.21506 7.32734 7.36633 7.39111 7.41829 7.42945 7.65397 8.05820 8.06698 14.36141 14.36836 14.37568 14.38075 14.38737 14.39008 14.39351 14.40596 14.41300 14.43174 14.44392 14.46099 14.46502 14.48405 14.49265 14.51775 14.54506 14.57516 14.67316 14.67721 14.69530 14.69770 14.70177 14.71105 14.98030 15.07017 15.07279 15.09296 15.10001 15.10368 16.00899 19.35125 19.35477 19.37089 19.37924 19.38291 19.40562 19.40786 19.41424 19.44325 19.46479 19.52608 19.57010 19.59306 19.62748 19.66063 50.02390 50.04724 50.05135 50.06165 50.07200 50.20759 66.99040 67.06409 67.07431 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 B F F F O H H H H O H O H H H O H O H O H 1.294783 -0.656526 -0.490053 -0.495384 -1.026325 0.445390 0.308599 0.336499 0.331777 -0.805487 0.406246 -0.793696 0.486755 0.364720 0.292105 -0.745228 0.380890 -0.764216 0.480116 -0.733320 0.382354 -1.00000 -3.0356 0.6638 2.6424 4.0789 -97.0438 -81.1057 -64.0408 0.3644 -8.6726 -8.9883 -16.3137 -0.3756 16.6893 0.3644 -8.6726 -8.9883 -3.4305 20.4654 44.1710 21.9233 -19.0177 12.1439 -5.2270 1.6493 -16.8207 7.6003 -1422.0900 -1038.7040 -433.4830 23.1653 -46.0048 1.4097 -61.8310 -81.9060 -52.2707 -372.7542 -267.6334 -212.0349 -8.2329 -3.2562 -7.7111 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-081 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF14 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.185006 RMSD=7.099e-09 Dipole=1.3509561,-0.866124,-0.0015674 Quadrupole=-10.0244647,9.7987854,0.2256793,-8.2347992,-0.3732418,-8.4052932 PG=C01 [X(B1F3H11O6)] 0 -1.5369702018 -0.2667256716 -0.3207415207 0 -2.7209329685 -0.5536452186 -1.0577944891 0 -1.2246246053 1.1202025547 -0.5588837245 0 -1.851234773 -0.410932957 1.0692124242 0 -0.4463125858 -1.127672119 -0.6602206003 0 0.0700916176 -0.7819355707 -1.4173589787 0 1.8164381508 -2.5108557421 1.1472507266 0 0.1920310649 1.9568829383 0.3271855266 0 -0.5264938883 0.0429286076 2.3938197925 0 2.8324608962 0.5706529522 -0.3521653759 0 2.2392108955 1.2279565823 0.072275958 0 1.2948370927 -0.0581355628 -2.5714927267 0 1.8913265743 0.229103694 -1.841707658 0 2.6176877107 -0.2544463763 0.1243908122 0 0.8861854159 0.7545105255 -2.8943851906 0 0.9284008921 2.1927316651 0.9163604688 0 0.7959861772 1.5888697393 1.6772857685 0 1.6308094229 -1.5696522062 1.0453656348 0 0.8429336428 -1.5043135092 0.4517230871 0 0.3401359829 0.1777775322 2.8110988816 0 0.8998342262 -0.4849949856 2.3584867668