Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization basicity/ CONF68 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2167;-1.1139,-.6964,-1.7756;-2.3293,-1.2784,-1.4851;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7068;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.927,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1962;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4766; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141950/Gau-7210.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141950/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF68 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3872 1.4301 1.3958 1.4606 1.6479 1.3786 0.9657 1.0723 0.9881 0.966 0.9655 0.9655 1.0363 1.0378 1.481 0.969 1.0387 1.4771 1.4738 0.965 0.9657 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.6864 110.466 108.7022 108.0057 109.0792 111.842 121.7774 122.2359 112.8179 108.4243 109.0783 106.3737 109.9656 107.8619 108.7894 107.4777 107.9534 104.4982 108.2161 107.785 104.4937 105.4161 108.1195 104.5176 106.4898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4348 181.2958 177.0106 178.6546 179.3583 178.1633 180.095 178.469 180.9729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 65.0593 -54.8115 -176.5717 -43.3849 -175.5048 -161.744 66.1361 78.8491 -53.2708 -89.5769 28.0943 125.8037 9.5289 -100.0308 143.6943 177.1106 -70.6039 60.3802 172.6656 106.2464 -4.3373 -136.1116 113.3047 113.7625 1.908 -2.8394 -114.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 648.1508898806 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00220 0.00295 0.00506 0.00617 0.01173 0.01677 0.01841 0.02248 0.02499 0.02951 0.03185 0.03417 0.03520 0.03767 0.04161 0.04457 0.04568 0.04720 0.05130 0.05569 0.06089 0.06213 0.06955 0.07199 0.08952 0.09924 0.10367 0.10579 0.11309 0.11677 0.11996 0.12814 0.13375 0.14094 0.15220 0.15796 0.16081 0.16205 0.16402 0.17601 0.18289 0.22765 0.25509 0.31467 0.34779 0.39092 0.40073 0.41231 0.42172 0.46582 0.48472 0.49431 0.53656 0.54232 0.54271 0.54311 0.54412 0.54504 0.54814 0.62879 0.92995 1.06911 -6.56286608e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67080 2.71350 2.68869 2.73227 3.22608 2.72686 1.82515 1.99099 1.86437 1.82685 1.82783 1.82716 1.94260 1.95420 2.88296 1.83445 1.95815 2.85527 2.84284 1.82781 1.84084 1.83959 1.88656 1.90067 1.90473 1.87801 1.93296 1.95923 2.00951 2.07650 1.96690 1.94398 1.89186 1.83318 1.90560 1.90076 1.84281 1.89249 1.93771 1.83705 1.93876 1.94551 1.84404 1.76464 1.95590 1.84617 1.74599 3.05417 2.87919 3.12843 2.99689 2.95970 3.15010 3.15889 3.12386 3.13127 3.17395 0.88329 -1.16680 2.96906 -0.75896 -3.08203 -2.83378 1.12634 1.34985 -0.97322 -1.29670 0.67760 2.32557 0.31115 -1.62823 2.64053 -3.12595 -1.08317 1.17535 -3.06506 1.84392 -0.08850 -2.44743 1.90334 2.09039 0.15867 0.07863 -1.85309 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00013 0.00006 0.00003 0.00048 -0.00003 -0.00166 -0.00005 0.00073 -0.00005 0.00006 0.00005 0.00004 -0.00019 -0.00046 0.00093 0.00007 -0.00082 0.00139 0.00322 0.00007 0.00007 -0.00005 0.00003 0.00023 -0.00019 0.00019 -0.00017 -0.00008 0.00092 0.00002 0.00064 0.00029 -0.00003 0.00021 -0.00030 -0.00021 0.00031 -0.00010 -0.00006 0.00007 -0.00017 0.00173 0.00006 0.00065 -0.00030 0.00003 0.00016 0.00069 0.00106 0.00008 -0.00077 0.00015 -0.00045 0.00223 -0.00065 0.00022 -0.00006 0.00298 0.00259 0.00266 0.00149 0.00028 0.00167 0.00046 0.00159 0.00039 -0.00499 -0.00529 -0.00272 -0.00271 -0.00127 -0.00126 0.00058 0.00056 0.00053 0.00051 0.00403 0.00311 0.00377 0.00285 0.00056 0.00052 0.00074 0.00070 0.00019 -0.00004 0.00005 -0.00053 0.00006 0.00232 0.00005 -0.00095 0.00003 -0.00004 -0.00004 -0.00003 0.00023 0.00059 -0.00111 -0.00007 0.00109 -0.00180 -0.00411 -0.00006 -0.00004 0.00008 -0.00009 -0.00025 0.00020 -0.00020 0.00022 0.00010 -0.00075 -0.00017 -0.00060 -0.00032 -0.00000 -0.00024 0.00026 0.00011 -0.00040 0.00017 0.00000 -0.00005 0.00025 -0.00233 -0.00008 -0.00073 0.00040 0.00002 -0.00009 -0.00071 -0.00114 -0.00004 0.00090 0.00004 0.00038 -0.00187 0.00067 -0.00036 0.00001 -0.00286 -0.00241 -0.00254 -0.00165 -0.00027 -0.00180 -0.00042 -0.00177 -0.00039 0.00511 0.00528 0.00254 0.00257 0.00098 0.00100 -0.00031 -0.00026 -0.00021 -0.00017 -0.00455 -0.00337 -0.00430 -0.00313 -0.00045 -0.00054 -0.00051 -0.00061 0.00006 0.00002 0.00007 -0.00005 0.00002 0.00067 -0.00001 -0.00022 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00013 -0.00018 0.00000 0.00027 -0.00041 -0.00088 0.00001 0.00004 0.00003 -0.00005 -0.00002 0.00000 -0.00000 0.00005 0.00002 0.00017 -0.00015 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00011 -0.00009 0.00007 -0.00006 0.00002 0.00007 -0.00060 -0.00002 -0.00008 0.00010 0.00005 0.00007 -0.00003 -0.00009 0.00004 0.00013 0.00019 -0.00007 0.00036 0.00002 -0.00014 -0.00005 0.00012 0.00018 0.00012 -0.00016 0.00001 -0.00013 0.00004 -0.00018 0.00000 0.00012 -0.00001 -0.00017 -0.00014 -0.00029 -0.00026 0.00027 0.00030 0.00033 0.00035 -0.00052 -0.00027 -0.00053 -0.00028 0.00011 -0.00003 0.00023 0.00009 2.67087 2.71352 2.68876 2.73222 3.22611 2.72753 1.82515 1.99077 1.86435 1.82687 1.82784 1.82717 1.94264 1.95433 2.88278 1.83446 1.95843 2.85486 2.84196 1.82782 1.84088 1.83962 1.88651 1.90065 1.90474 1.87801 1.93301 1.95926 2.00968 2.07635 1.96694 1.94394 1.89183 1.83315 1.90557 1.90066 1.84271 1.89256 1.93765 1.83708 1.93883 1.94491 1.84402 1.76456 1.95600 1.84622 1.74606 3.05414 2.87910 3.12847 2.99702 2.95989 3.15003 3.15925 3.12388 3.13114 3.17390 0.88342 -1.16662 2.96919 -0.75912 -3.08202 -2.83391 1.12638 1.34968 -0.97322 -1.29658 0.67758 2.32540 0.31101 -1.62852 2.64027 -3.12568 -1.08288 1.17567 -3.06471 1.84340 -0.08876 -2.44796 1.90306 2.09050 0.15864 0.07886 -1.85299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.000871 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.247119e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4133 1.4359 1.4228 1.4459 1.7072 1.443 0.9658 1.0536 0.9866 0.9667 0.9672 0.9669 1.028 1.0341 1.5256 0.9708 1.0362 1.5109 1.5044 0.9672 0.9741 0.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.0921 108.9004 109.1331 107.6022 110.7507 112.2557 115.1364 118.9747 112.6954 111.3819 108.3959 105.0335 109.183 108.9058 105.585 108.4318 111.0229 105.2554 111.0826 111.4696 105.6558 101.1063 112.065 105.7775 100.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 11 11 13 5 3 11 11 6 7 12 15 16 6 7 12 15 13 11 17 19 21 13 11 17 19 22 20 2 1 1 22 20 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.9655 179.246 171.7093 169.5785 180.4876 180.9912 178.984 179.4087 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 50.609 -66.853 170.1147 -43.4852 -176.5874 -162.3635 64.5344 77.3409 -55.7612 -74.2957 38.8234 133.2455 17.8275 -93.2905 151.2915 -179.1039 -62.0611 67.3425 -175.6147 105.6489 -5.0705 -140.2274 109.0533 119.7705 9.0911 4.5053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189939693 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1791,-.2825,-.7323;-.8899,.3533,.2751;.7591,.644,-1.286;.5361,-1.3647,-.2168;-1.1138,-.6964,-1.7756;-2.3293,-1.2784,-1.4852;2.0088,1.2486,-.3981;3.8906,-.9405,1.407;2.9611,3.7806,2.0457;-4.4381,-.9758,1.3496;2.7739,1.5017,.1736;2.5302,2.3562,.7069;-3.2819,-1.7249,-1.2775;-3.96,-1.2035,-1.7326;2.9271,.7088,.8254;-3.4681,-1.657,-.2579;2.2136,3.5879,1.4657;2.192,4.327,.8457;3.0994,-.4695,1.6993;2.3698,-1.0622,1.4779;-3.6915,-1.5683,1.1961;-2.931,-1.0992,1.5622;-.6902,-1.208,-2.4765; 0.000000 1.387197 0.000000 1.430107 2.289261 0.000000 1.395814 2.286186 2.286390 0.000000 1.460605 2.314530 2.354600 2.366153 0.000000 2.486352 2.798707 3.643295 3.134748 1.378580 0.000000 2.691283 3.107634 1.647916 3.005155 3.928254 5.136803 0.000000 4.644613 5.080218 4.423694 3.750969 5.935757 6.867798 3.404650 0.000000 5.838403 5.450841 5.078101 6.121517 7.158918 8.127036 3.645547 4.853865 0.000000 4.791071 3.938400 6.048264 5.229480 4.571192 3.546083 7.040290 8.329043 8.823621 0.000000 3.567166 3.840965 2.631653 3.657405 4.872945 6.043488 0.988095 2.955094 2.955164 7.715907 0.000000 4.046518 3.986878 3.168572 4.321373 5.362788 6.452138 1.649112 3.634370 2.001765 7.750675 1.036277 0.000000 3.464800 3.528600 4.684139 3.978894 2.450761 1.072292 6.132404 7.698505 8.962642 2.966518 7.013536 7.373825 0.000000 4.017994 3.984994 5.087535 4.747512 2.891343 1.651106 6.589450 8.459303 9.328386 3.127422 7.503220 7.793948 0.968992 0.000000 3.613505 3.872780 3.026899 3.331989 5.006827 6.075939 1.622202 1.996691 3.305464 7.573547 1.037812 1.698637 6.992563 7.591604 0.000000 3.596059 3.312451 4.921448 4.015032 2.961176 1.716471 6.201501 7.578681 8.729736 1.997293 7.009043 7.281202 1.038730 1.619411 6.904234 0.000000 5.053361 4.638100 4.284176 5.492960 6.319226 7.281934 2.998041 4.829258 0.965528 8.067587 2.517096 1.480976 8.121048 8.443959 3.034506 7.922193 0.000000 5.418521 5.061073 4.490258 6.022155 6.560057 7.569438 3.325292 5.562965 1.526409 8.504850 2.961890 2.004481 8.431940 8.665001 3.692190 8.310427 0.964974 0.000000 4.086113 4.315095 3.953319 3.323132 5.466032 6.345546 2.922409 0.966028 4.266457 7.562613 2.513883 3.048530 7.152489 7.883695 1.477112 6.955056 4.159559 4.955695 0.000000 3.462682 3.751847 3.625560 2.515180 4.780692 5.559543 2.998285 1.527322 4.911684 6.809720 2.904899 3.507939 6.322451 7.098942 1.967938 6.119500 4.652742 5.429104 0.965688 0.000000 4.208207 3.519908 5.555453 4.462066 4.029341 3.021412 6.555161 7.611003 8.578425 0.965456 7.229979 7.372282 2.512266 2.963608 7.009123 1.473786 7.844038 8.336261 6.897594 6.088937 0.000000 3.674826 2.816420 4.976683 3.905817 3.821619 3.111337 5.810016 6.825205 7.665659 1.527086 6.421752 6.518856 2.928958 3.453374 6.174785 1.977987 6.960193 7.496788 6.064700 5.301584 0.965649 0.000000 2.039606 3.169992 2.635804 2.575826 0.965717 1.916930 4.199879 6.011447 7.659493 5.361044 5.134743 5.762630 2.902019 3.353432 5.259385 3.583418 6.853723 7.069696 5.687161 5.002276 4.756732 4.620003 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4986,-.4755,-.4768;-.5802,.8363,-.0333;.6291,-.5953,-1.3481;-.3065,-1.3434,.5994;-1.7137,-.7945,-1.2219;-2.9657,-.4219,-.7812;2.171,-.385,-.8059;3.0906,-1.9885,2.0532;4.724,2.0916,-.0069;-4.0077,2.2937,1.2471;3.0642,-.3235,-.388;3.3844,.6617,-.4163;-3.9464,-.1331,-.4578;-4.3659,.3561,-1.1815;2.9483,-.6303,.5967;-3.8553,.5174,.3469;3.8732,2.0589,-.4622;4.0815,2.2756,-1.3792;2.7091,-1.1045,1.975;1.7559,-1.2463,2.0359;-3.6935,1.4173,1.5027;-2.7432,1.5291,1.6322;-1.7506,-1.7185,-1.5003; 1.2292863 0.3655476 0.3602219 -24.65518 -24.64482 -24.64350 -19.18646 -19.18422 -19.15948 -19.15894 -19.15861 -19.13594 -6.85782 -1.20816 -1.16455 -1.15940 -1.09008 -1.08960 -1.04960 -1.04704 -1.04234 -1.02120 -0.59964 -0.58569 -0.58560 -0.58158 -0.57419 -0.55767 -0.55742 -0.55693 -0.53631 -0.50993 -0.50367 -0.45740 -0.44899 -0.43076 -0.42732 -0.42285 -0.42076 -0.41393 -0.40075 -0.39626 -0.39021 -0.37459 -0.36835 -0.36131 -0.35387 -0.35057 -0.33676 -0.00938 0.00808 0.02115 0.02463 0.05374 0.06239 0.07097 0.09208 0.10633 0.11605 0.12081 0.12260 0.12852 0.13450 0.14132 0.14613 0.15030 0.15955 0.16371 0.16850 0.17196 0.17998 0.18607 0.18744 0.19814 0.20094 0.20704 0.21302 0.22009 0.22986 0.23743 0.23992 0.24864 0.26690 0.27141 0.27507 0.28114 0.28715 0.29188 0.29930 0.30385 0.30497 0.32270 0.32948 0.33532 0.34119 0.34608 0.35251 0.37000 0.38611 0.39686 0.42610 0.43490 0.43849 0.46601 0.47989 0.48261 0.49553 0.49803 0.50319 0.50876 0.51092 0.53131 0.53392 0.53986 0.54181 0.58190 0.59233 0.60105 0.61660 0.63265 0.65505 0.68517 0.75299 0.88916 0.90700 0.91236 0.91765 0.92517 0.93266 0.95291 0.96336 0.97685 0.98463 1.00559 1.00867 1.01263 1.02604 1.03436 1.06692 1.07589 1.08542 1.09987 1.15454 1.16356 1.17141 1.20120 1.23569 1.25437 1.25758 1.27245 1.29567 1.30548 1.31318 1.33505 1.33853 1.35583 1.37010 1.39182 1.39553 1.40645 1.41914 1.43184 1.44401 1.45378 1.45426 1.46430 1.47310 1.48268 1.49488 1.51567 1.54611 1.58374 1.59110 1.61141 1.62234 1.62919 1.64826 1.66655 1.69319 1.74304 1.75504 1.81087 1.84108 1.85994 1.87614 1.89902 1.94614 1.95606 1.96345 1.97801 1.98530 2.00959 2.02013 2.03094 2.05082 2.05666 2.10842 2.13033 2.23290 2.25849 2.28654 2.32812 2.34048 2.34222 2.39310 2.45630 2.55698 2.56726 2.57887 2.58671 2.60867 2.62063 2.65058 2.66330 2.74483 2.77219 2.77903 2.80023 2.81591 3.08680 3.09203 3.12057 3.13958 3.15580 3.16407 3.18410 3.19362 3.25244 3.26198 3.27083 3.27834 3.28193 3.28898 3.29525 3.30508 3.46722 3.50148 3.51926 3.64000 3.64350 3.71357 3.77031 3.78726 3.79807 3.81231 3.81403 3.82343 3.82774 3.84533 3.86049 3.86627 3.87285 3.87435 3.88533 3.91007 3.91826 3.97078 4.00081 4.09661 4.23929 4.25843 4.38496 4.64697 4.65732 4.93728 4.94509 4.95854 5.00835 5.08689 5.10688 5.26879 5.33673 5.36088 5.38051 5.51863 5.57609 5.57745 5.58052 5.67827 5.72950 5.79937 5.86054 6.28768 6.29264 6.35838 6.40065 6.42836 6.45281 6.53083 6.56990 6.63549 14.55772 49.83165 49.84316 49.86382 49.88576 49.89440 49.92911 66.82656 66.83146 66.83864 1-A. 1.6895 3.1628 -0.7338 3.6601 31.2266 -38.3506 -52.8185 -6.2839 7.0245 -4.3336 51.2074 -18.3697 -32.8377 -6.2839 7.0245 -4.3336 75.2714 10.2893 -5.4577 10.0780 124.4595 -54.5221 8.9724 -2.3867 7.9748 -49.6737 -939.8946 -382.4356 -465.5671 68.5501 120.2968 -69.9168 -11.5601 13.6632 -37.6771 -147.0275 -417.5576 -86.1427 -98.1430 -13.0372 -0.7276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1425,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; 0.000000 1.413329 0.000000 1.435924 2.306478 0.000000 1.422793 2.307505 2.306916 0.000000 1.445854 2.329709 2.371399 2.381825 0.000000 2.488791 2.780787 3.697189 3.130727 1.442991 0.000000 2.656852 2.884110 1.707170 3.048778 3.934546 5.099680 0.000000 4.272213 4.575133 4.240331 3.300793 5.573211 6.374187 3.428903 0.000000 5.560926 4.779931 5.142534 5.904124 6.846569 7.554235 3.701191 5.060856 0.000000 4.393240 3.343024 5.579574 4.867960 4.416962 3.530777 6.149392 7.064774 6.761788 0.000000 3.448566 3.465299 2.672171 3.597153 4.810009 5.887577 0.986582 3.049479 3.037611 6.543640 0.000000 3.825877 3.457663 3.194351 4.158474 5.164144 6.107675 1.634075 3.709436 2.078882 6.258248 1.027979 0.000000 3.402400 3.407239 4.683152 3.892199 2.494232 1.053588 5.983405 7.036368 8.122678 3.069466 6.709808 6.847506 0.000000 4.031569 3.962419 5.179042 4.720929 2.974648 1.647783 6.533359 7.890433 8.586058 3.317556 7.301597 7.377119 0.970751 0.000000 3.382100 3.425323 2.956839 3.138455 4.812046 5.777343 1.603750 2.070444 3.393548 6.341243 1.034118 1.680699 6.537899 7.234725 0.000000 3.406074 3.020445 4.749487 3.847764 2.903434 1.664454 5.811017 6.739466 7.528611 2.071434 6.430027 6.451434 1.036210 1.628549 6.210195 0.000000 4.742521 3.954130 4.315340 5.242093 5.973332 6.701782 3.014193 4.911669 0.967248 6.110302 2.553429 1.525597 7.300187 7.727669 3.043659 6.755973 0.000000 5.125005 4.369999 4.545128 5.815357 6.235274 7.007473 3.356554 5.715132 1.537349 6.514021 3.044480 2.079564 7.631843 7.958410 3.742350 7.143534 0.967235 0.000000 3.625368 3.721868 3.707537 2.813210 4.992416 5.732875 2.881743 0.966725 4.394948 6.186594 2.538605 3.052308 6.367435 7.193327 1.510944 5.994117 4.161813 4.991906 0.000000 2.870007 3.151625 3.197721 1.879695 4.154802 4.857799 2.845889 1.546529 4.944824 5.637557 2.839091 3.410839 5.500579 6.350511 1.949085 5.201055 4.545319 5.316161 0.974132 0.000000 3.688111 2.802111 4.977854 4.004130 3.753748 2.898153 5.619491 6.313080 6.633877 0.966893 6.041308 5.890535 2.530117 3.039605 5.751286 1.504367 5.968430 6.450314 5.478719 4.850631 0.000000 2.959190 1.894354 4.151773 3.395447 3.300562 2.815354 4.682241 5.609165 5.739581 1.547376 5.094851 4.926990 2.806686 3.358022 4.858745 1.929060 5.042535 5.527086 4.732922 4.151284 0.973468 0.000000 2.025070 3.187245 2.642767 2.600921 0.965829 2.007804 4.291224 5.739017 7.510591 5.291838 5.190838 5.692482 3.008272 3.467928 5.172903 3.606374 6.654941 6.911384 5.300430 4.430827 4.581093 4.188786 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5213,-.7627,-.4212;-.3979,.6365,-.264;.5357,-1.2093,-1.2844;-.3362,-1.3867,.844;-1.8136,-1.0628,-.996;-2.9784,-.3737,-.4955;2.0997,-.682,-.8485;2.5539,-1.5975,2.4246;4.0373,2.4188,-.2738;-2.6271,2.9077,.7598;2.9075,-.3997,-.3574;3.0503,.6055,-.5182;-3.771,.1886,-.0886;-4.3206,.5278,-.8134;2.6834,-.5558,.64;-3.3253,.9931,.3888;3.2442,2.104,-.7293;3.3895,2.3078,-1.6636;2.1495,-.8132,2.0298;1.2285,-1.0626,1.8339;-2.4468,2.0087,1.0668;-1.5837,1.7673,.6866;-1.9738,-2.0118,-1.0776; 1.1129272 0.4805223 0.4375391 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= 304 303 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 305 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 6.64707861e-01 1.24435984e+00 -2.88703193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004502602 -0.001976220 -0.006113049 -0.006020030 0.004008423 0.007287618 0.004920614 0.004972562 -0.004303003 0.006487933 -0.007202123 0.004766443 -0.000073658 -0.000318767 -0.002730585 0.000598169 0.000717415 0.000770163 0.000325639 0.000409547 0.000152905 0.002279119 -0.000606983 0.000540177 0.001445159 0.000301610 0.002504885 -0.002554109 0.000657217 0.000737733 -0.000049923 -0.000161859 -0.000101790 0.000706181 -0.002299323 -0.001248392 -0.000997480 -0.001077249 0.000127811 -0.001128555 -0.000022040 -0.000870342 -0.000506749 0.001934785 -0.001272363 0.000230682 0.000011846 -0.002063319 -0.000591455 0.000344414 0.001125673 -0.001363345 0.002265635 -0.002115011 0.001255091 -0.000465960 0.001071547 -0.003793602 -0.001922451 -0.000796737 -0.000329144 -0.000831147 0.001177680 0.002844930 0.000725379 0.001357453 0.000817135 0.000535289 -0.000005496 0.007287618 0.002560060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017017425813 -784.017042736277 -0.000025310464 -784.017042845517 -0.000000109240 -784.017042981340 -0.000000135822 -784.017042986839 -0.000000005500 -784.017042987034 -0.000000000195 -784.017042987112 -0.000000000078 -784.017042987 7 7.814117266466e+02 -3.195196869332e+03 9.553632469565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14675.800S Wed Jun 28 21:12:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.028901 -0.452228 -0.478752 -0.439057 -0.845217 0.614962 0.392687 0.337945 0.344682 0.332587 -0.676315 0.563147 -0.657820 0.364381 0.532116 0.550825 -0.637293 0.343320 -0.621310 0.346218 -0.610615 0.340318 0.326519 1.00000 -24.65839 -24.65541 -24.65291 -19.19630 -19.19295 -19.15651 -19.15275 -19.15134 -19.13890 -6.86870 -1.21059 -1.16815 -1.16501 -1.09766 -1.09612 -1.04331 -1.03973 -1.03680 -1.02472 -0.60009 -0.59606 -0.58906 -0.58183 -0.58133 -0.55850 -0.55527 -0.55396 -0.53883 -0.51277 -0.50700 -0.45763 -0.45029 -0.43386 -0.42644 -0.42497 -0.42093 -0.41664 -0.40396 -0.40103 -0.39718 -0.38227 -0.37495 -0.35764 -0.35038 -0.34761 -0.34013 -0.00857 0.01109 0.02125 0.02702 0.05432 0.06664 0.07756 0.09306 0.10433 0.11494 0.12087 0.12877 0.13408 0.13916 0.14662 0.15182 0.15639 0.15867 0.16349 0.17042 0.17268 0.18228 0.18677 0.19356 0.19841 0.20737 0.21387 0.21898 0.22246 0.23176 0.23788 0.24100 0.25751 0.25969 0.26667 0.27372 0.27551 0.28439 0.29390 0.30329 0.30721 0.31300 0.32577 0.32944 0.33642 0.34345 0.34994 0.36269 0.38480 0.39826 0.41056 0.44876 0.45734 0.46145 0.46712 0.48468 0.48983 0.49527 0.50054 0.50740 0.51108 0.52353 0.52808 0.53639 0.54659 0.55948 0.56653 0.58760 0.61603 0.62002 0.64514 0.66333 0.66826 0.74372 0.90358 0.91221 0.92209 0.92322 0.93510 0.95346 0.96019 0.97383 0.98459 0.98780 1.01402 1.02661 1.03541 1.03905 1.04928 1.06632 1.07484 1.08330 1.10173 1.16597 1.18065 1.18824 1.20513 1.24500 1.25535 1.26520 1.27503 1.29071 1.30496 1.31110 1.33265 1.34725 1.36377 1.36942 1.38186 1.38767 1.39263 1.41741 1.43209 1.43651 1.44380 1.45551 1.46799 1.47169 1.49999 1.50458 1.52150 1.53874 1.57437 1.58159 1.59836 1.61022 1.63010 1.63733 1.69373 1.70815 1.75985 1.76430 1.80412 1.83164 1.84411 1.85929 1.89410 1.93102 1.96282 1.97208 1.99458 2.00224 2.02361 2.04666 2.05358 2.10603 2.15415 2.17708 2.18826 2.22488 2.25135 2.26424 2.29158 2.36200 2.38207 2.39622 2.43750 2.55838 2.56617 2.58028 2.61335 2.61552 2.64389 2.67626 2.69123 2.72618 2.75809 2.76822 2.78340 2.81627 3.09070 3.09542 3.11278 3.12097 3.14062 3.15728 3.17992 3.18790 3.22072 3.24774 3.25749 3.27942 3.28300 3.28533 3.31506 3.32475 3.47790 3.49400 3.51993 3.65924 3.66083 3.70447 3.76685 3.78813 3.79808 3.80950 3.82035 3.82303 3.82605 3.83555 3.84929 3.85367 3.86660 3.87478 3.89265 3.90975 3.91159 3.94441 3.95910 4.08402 4.20742 4.22031 4.35964 4.63992 4.65210 4.94428 4.95679 4.95904 5.01289 5.08794 5.10709 5.26471 5.34064 5.35253 5.37256 5.51696 5.58247 5.59858 5.60615 5.65357 5.67500 5.74493 5.77361 6.28595 6.30902 6.37609 6.40433 6.46166 6.49820 6.58207 6.58896 6.63653 14.52723 49.82785 49.83699 49.86709 49.88196 49.89303 49.92568 66.81906 66.82785 66.84582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.014670 -0.456273 -0.466755 -0.460728 -0.785558 0.572744 0.384105 0.341991 0.348380 0.336938 -0.603637 0.545937 -0.595799 0.369505 0.510450 0.529539 -0.653050 0.344639 -0.657683 0.348603 -0.641701 0.343869 0.329812 1.00000 2.48140169e-01 1.69476612e+00 -1.00820501e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6307 4.3077 -2.5626 5.0518 14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830 39.8209 -9.0043 -30.8166 1.3847 8.0706 -9.9830 6.5710 37.2919 -5.6975 6.6837 93.1864 -54.5006 27.3108 -6.1598 -3.5541 -35.3994 -840.5352 -430.2225 -400.0419 131.5990 124.2962 2.5998 -20.6608 5.8544 -79.8536 -116.0711 -295.4397 -126.8724 -111.2689 3.0025 9.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.017043 3.472E-9 1.285E-5 19.7286285,-2.778983,-16.9496455,10.7324321,12.4000573,14.290406 C01 [X(B1F3H13O6)] -0.8720045 1.7407187 0.3997368 -0.000006712 -0.000003156 -0.000012065 -0.000004770 0.000010694 0.000002274 0.000003237 0.000005062 0.000013444 0.000002822 -0.000014064 0.000012687 0.000040589 -0.000002376 -0.000024293 -0.000050337 -0.000011262 0.000021582 0.000011480 -0.000009767 -0.000001229 0.000003303 -0.000005993 0.000005225 0.000013109 -0.000003548 -0.000002125 -0.000008929 0.000013988 -0.000001405 0.000004547 -0.000002055 -0.000013188 0.000006763 0.000001026 0.000009345 0.000014869 0.000001225 -0.000015215 -0.000000093 0.000012759 -0.000012531 -0.000000208 -0.000019252 0.000011412 0.000004604 0.000012498 0.000024776 -0.000003450 -0.000005402 -0.000011645 0.000004353 0.000005742 -0.000009906 -0.000007261 0.000017924 0.000016663 -0.000012686 -0.000016096 0.000001177 -0.000011429 0.000006837 -0.000013834 0.000004084 0.000007618 -0.000003382 -0.000007884 -0.000002403 0.000002233 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1424,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization basicity/ CONF68 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1425,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; Optimization basicity/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4133 1.4359 1.4228 1.4459 1.7072 1.443 0.9658 1.0536 0.9866 0.9667 0.9672 0.9669 1.028 1.0341 1.5256 0.9708 1.0362 1.5109 1.5044 0.9672 0.9741 0.9735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.0921 108.9004 109.1331 107.6022 110.7507 112.2557 115.1364 118.9747 112.6954 111.3819 108.3959 105.0335 109.183 108.9058 105.585 108.4318 111.0229 105.2554 111.0826 111.4696 105.6558 101.1063 112.065 105.7775 100.038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 2 1 1 22 20 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.9655 179.246 171.7093 169.5785 180.4876 180.9912 178.984 179.4087 181.8539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 50.609 -66.853 170.1147 -43.4852 -176.5874 -162.3635 64.5344 77.3409 -55.7612 -74.2957 38.8234 133.2455 17.8275 -93.2905 151.2915 -179.1039 -62.0611 67.3425 -175.6147 105.6489 -5.0705 -140.2274 109.0533 119.7705 9.0911 4.5053 -106.1741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00132 0.00165 0.00258 0.00324 0.00491 0.00711 0.00978 0.01203 0.01246 0.01403 0.01539 0.01966 0.02040 0.02263 0.02357 0.02550 0.02708 0.02771 0.02919 0.03226 0.03622 0.03704 0.03888 0.04032 0.04337 0.04501 0.04811 0.05112 0.05346 0.05577 0.07320 0.07626 0.07798 0.08210 0.08376 0.08726 0.08905 0.09064 0.09858 0.10548 0.13772 0.16792 0.19726 0.24629 0.25706 0.29431 0.30911 0.34191 0.34507 0.35870 0.38684 0.44020 0.48422 0.48573 0.50909 0.52028 0.52129 0.52181 0.52210 0.52219 0.74668 0.77747 Angle between quadratic step and forces= 66.84 degrees. 1 2 3 0.00131896 0.00000208 0.00000000 0.00000070 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67080 2.71350 2.68869 2.73227 3.22608 2.72686 1.82515 1.99099 1.86437 1.82685 1.82783 1.82716 1.94260 1.95420 2.88296 1.83445 1.95815 2.85527 2.84284 1.82781 1.84084 1.83959 1.88656 1.90067 1.90473 1.87801 1.93296 1.95923 2.00951 2.07650 1.96690 1.94398 1.89186 1.83318 1.90560 1.90076 1.84281 1.89249 1.93771 1.83705 1.93876 1.94551 1.84404 1.76464 1.95590 1.84617 1.74599 3.05417 2.87919 3.12843 2.99689 2.95970 3.15010 3.15889 3.12386 3.13127 3.17395 0.88329 -1.16680 2.96906 -0.75896 -3.08203 -2.83378 1.12634 1.34985 -0.97322 -1.29670 0.67760 2.32557 0.31115 -1.62823 2.64053 -3.12595 -1.08317 1.17535 -3.06506 1.84392 -0.08850 -2.44743 1.90334 2.09039 0.15867 0.07863 -1.85309 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00015 0.00012 -0.00024 -0.00077 0.00294 -0.00004 -0.00106 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00012 0.00006 0.00002 0.00060 -0.00039 -0.00207 0.00001 0.00004 0.00003 -0.00017 -0.00005 0.00004 -0.00008 0.00014 0.00011 0.00081 -0.00009 0.00020 0.00043 -0.00009 -0.00010 -0.00010 -0.00021 0.00008 0.00019 -0.00043 0.00000 0.00020 -0.00039 -0.00001 0.00014 0.00026 0.00011 0.00030 -0.00026 0.00038 -0.00019 0.00008 0.00033 0.00014 0.00036 -0.00007 -0.00000 0.00014 0.00128 0.00147 0.00130 0.00158 0.00077 0.00169 0.00088 0.00161 0.00080 -0.00118 -0.00132 -0.00206 -0.00220 -0.00147 -0.00161 0.00014 0.00004 0.00042 0.00033 0.00059 0.00065 0.00043 0.00048 0.00152 0.00108 0.00158 0.00113 0.00012 0.00015 0.00012 -0.00024 -0.00077 0.00294 -0.00004 -0.00106 0.00004 0.00002 0.00001 0.00002 -0.00000 0.00012 0.00006 0.00002 0.00060 -0.00039 -0.00207 0.00001 0.00004 0.00003 -0.00017 -0.00005 0.00004 -0.00008 0.00014 0.00011 0.00081 -0.00009 0.00020 0.00043 -0.00009 -0.00010 -0.00010 -0.00021 0.00008 0.00020 -0.00043 0.00000 0.00020 -0.00039 -0.00001 0.00014 0.00026 0.00011 0.00030 -0.00026 0.00038 -0.00019 0.00008 0.00033 0.00014 0.00036 -0.00007 -0.00000 0.00014 0.00128 0.00147 0.00130 0.00158 0.00077 0.00169 0.00088 0.00161 0.00080 -0.00118 -0.00132 -0.00206 -0.00220 -0.00147 -0.00161 0.00014 0.00004 0.00042 0.00033 0.00059 0.00065 0.00043 0.00048 0.00152 0.00108 0.00158 0.00113 2.67093 2.71365 2.68881 2.73202 3.22531 2.72980 1.82512 1.98994 1.86440 1.82687 1.82785 1.82718 1.94260 1.95432 2.88302 1.83447 1.95875 2.85488 2.84077 1.82782 1.84088 1.83962 1.88639 1.90062 1.90477 1.87794 1.93310 1.95934 2.01032 2.07641 1.96710 1.94441 1.89177 1.83308 1.90550 1.90055 1.84289 1.89269 1.93729 1.83706 1.93895 1.94512 1.84403 1.76478 1.95617 1.84628 1.74630 3.05391 2.87957 3.12825 2.99697 2.96004 3.15025 3.15926 3.12379 3.13127 3.17409 0.88457 -1.16533 2.97036 -0.75739 -3.08126 -2.83209 1.12721 1.35146 -0.97242 -1.29788 0.67627 2.32352 0.30895 -1.62969 2.63893 -3.12582 -1.08313 1.17577 -3.06473 1.84451 -0.08785 -2.44700 1.90382 2.09191 0.15975 0.08021 -1.85196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.004907 0.001320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201632e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.4138449776 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206949658 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413329 0.000000 1.435924 2.306478 0.000000 1.422793 2.307505 2.306916 0.000000 1.445854 2.329709 2.371399 2.381825 0.000000 2.488791 2.780787 3.697189 3.130727 1.442991 0.000000 2.656852 2.884110 1.707170 3.048778 3.934546 5.099680 0.000000 4.272213 4.575133 4.240331 3.300793 5.573211 6.374187 3.428903 0.000000 5.560926 4.779931 5.142534 5.904124 6.846569 7.554235 3.701191 5.060856 0.000000 4.393240 3.343024 5.579574 4.867960 4.416962 3.530777 6.149392 7.064774 6.761788 0.000000 3.448566 3.465299 2.672171 3.597153 4.810009 5.887577 0.986582 3.049479 3.037611 6.543640 0.000000 3.825877 3.457663 3.194351 4.158474 5.164144 6.107675 1.634075 3.709436 2.078882 6.258248 1.027979 0.000000 3.402400 3.407239 4.683152 3.892199 2.494232 1.053588 5.983405 7.036368 8.122678 3.069466 6.709808 6.847506 0.000000 4.031569 3.962419 5.179042 4.720929 2.974648 1.647783 6.533359 7.890433 8.586058 3.317556 7.301597 7.377119 0.970751 0.000000 3.382100 3.425323 2.956839 3.138455 4.812046 5.777343 1.603750 2.070444 3.393548 6.341243 1.034118 1.680699 6.537899 7.234725 0.000000 3.406074 3.020445 4.749487 3.847764 2.903434 1.664454 5.811017 6.739466 7.528611 2.071434 6.430027 6.451434 1.036210 1.628549 6.210195 0.000000 4.742521 3.954130 4.315340 5.242093 5.973332 6.701782 3.014193 4.911669 0.967248 6.110302 2.553429 1.525597 7.300187 7.727669 3.043659 6.755973 0.000000 5.125005 4.369999 4.545128 5.815357 6.235274 7.007473 3.356554 5.715132 1.537349 6.514021 3.044480 2.079564 7.631843 7.958410 3.742350 7.143534 0.967235 0.000000 3.625368 3.721868 3.707537 2.813210 4.992416 5.732875 2.881743 0.966725 4.394948 6.186594 2.538605 3.052308 6.367435 7.193327 1.510944 5.994117 4.161813 4.991906 0.000000 2.870007 3.151625 3.197721 1.879695 4.154802 4.857799 2.845889 1.546529 4.944824 5.637557 2.839091 3.410839 5.500579 6.350511 1.949085 5.201055 4.545319 5.316161 0.974132 0.000000 3.688111 2.802111 4.977854 4.004130 3.753748 2.898153 5.619491 6.313080 6.633877 0.966893 6.041308 5.890535 2.530117 3.039605 5.751286 1.504367 5.968430 6.450314 5.478719 4.850631 0.000000 2.959190 1.894354 4.151773 3.395447 3.300562 2.815354 4.682241 5.609165 5.739581 1.547376 5.094851 4.926990 2.806686 3.358022 4.858745 1.929060 5.042535 5.527086 4.732922 4.151284 0.973468 0.000000 2.025070 3.187245 2.642767 2.600921 0.965829 2.007804 4.291224 5.739017 7.510591 5.291838 5.190838 5.692482 3.008272 3.467928 5.172903 3.606374 6.654941 6.911384 5.300430 4.430827 4.581093 4.188786 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5213,-.7627,-.4212;-.3979,.6365,-.264;.5357,-1.2093,-1.2844;-.3362,-1.3867,.844;-1.8136,-1.0628,-.996;-2.9784,-.3737,-.4955;2.0997,-.682,-.8485;2.5539,-1.5975,2.4246;4.0373,2.4188,-.2738;-2.6271,2.9077,.7598;2.9075,-.3997,-.3574;3.0503,.6055,-.5182;-3.771,.1886,-.0886;-4.3206,.5278,-.8134;2.6834,-.5558,.64;-3.3253,.9931,.3888;3.2442,2.104,-.7293;3.3895,2.3078,-1.6636;2.1495,-.8132,2.0298;1.2285,-1.0626,1.8339;-2.4468,2.0087,1.0668;-1.5837,1.7673,.6866;-1.9738,-2.0118,-1.0776; 1.1129272 0.4805223 0.4375391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017042987125 -784.017042987 1 7.814117393410e+02 -3.195196877456e+03 9.553632423860e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.81D+01 1.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.43D+00 1.39D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D-02 1.51D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.71D-05 7.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.28D-08 2.87D-05. 42 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.93D-11 1.41D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.69D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.628 0.830 79.700 1.018 0.976 75.959 75.285 0.672 76.206 1.242 0.554 72.639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3371.500S Wed Jun 28 21:19:51 2023 -24.65839 -24.65541 -24.65291 -19.19630 -19.19295 -19.15651 -19.15275 -19.15134 -19.13890 -6.86870 -1.21059 -1.16815 -1.16501 -1.09766 -1.09612 -1.04331 -1.03973 -1.03680 -1.02472 -0.60009 -0.59606 -0.58906 -0.58183 -0.58133 -0.55850 -0.55527 -0.55396 -0.53883 -0.51277 -0.50700 -0.45763 -0.45029 -0.43386 -0.42644 -0.42497 -0.42093 -0.41664 -0.40396 -0.40103 -0.39718 -0.38227 -0.37495 -0.35764 -0.35038 -0.34761 -0.34013 -0.00857 0.01109 0.02125 0.02702 0.05432 0.06664 0.07756 0.09306 0.10433 0.11494 0.12087 0.12877 0.13408 0.13916 0.14662 0.15182 0.15639 0.15867 0.16349 0.17042 0.17268 0.18228 0.18677 0.19356 0.19841 0.20737 0.21387 0.21898 0.22246 0.23176 0.23788 0.24100 0.25751 0.25969 0.26667 0.27372 0.27551 0.28439 0.29390 0.30329 0.30721 0.31300 0.32577 0.32944 0.33642 0.34345 0.34994 0.36269 0.38480 0.39826 0.41056 0.44876 0.45734 0.46145 0.46712 0.48468 0.48983 0.49527 0.50054 0.50740 0.51108 0.52353 0.52808 0.53639 0.54659 0.55948 0.56653 0.58760 0.61603 0.62002 0.64514 0.66333 0.66826 0.74372 0.90358 0.91221 0.92209 0.92322 0.93510 0.95346 0.96019 0.97383 0.98459 0.98780 1.01402 1.02661 1.03541 1.03905 1.04928 1.06632 1.07484 1.08330 1.10173 1.16597 1.18065 1.18824 1.20513 1.24500 1.25535 1.26520 1.27503 1.29071 1.30496 1.31110 1.33265 1.34725 1.36377 1.36942 1.38186 1.38767 1.39263 1.41741 1.43209 1.43651 1.44380 1.45551 1.46799 1.47169 1.49999 1.50458 1.52150 1.53874 1.57437 1.58159 1.59836 1.61022 1.63010 1.63733 1.69373 1.70815 1.75985 1.76430 1.80412 1.83164 1.84411 1.85929 1.89410 1.93102 1.96282 1.97208 1.99458 2.00224 2.02361 2.04666 2.05358 2.10603 2.15415 2.17708 2.18826 2.22488 2.25135 2.26424 2.29158 2.36200 2.38207 2.39622 2.43750 2.55838 2.56617 2.58028 2.61335 2.61552 2.64389 2.67626 2.69123 2.72618 2.75809 2.76822 2.78340 2.81627 3.09070 3.09542 3.11278 3.12097 3.14062 3.15728 3.17992 3.18790 3.22072 3.24774 3.25749 3.27942 3.28300 3.28533 3.31506 3.32475 3.47790 3.49400 3.51993 3.65924 3.66083 3.70447 3.76685 3.78813 3.79808 3.80950 3.82035 3.82303 3.82605 3.83555 3.84929 3.85367 3.86660 3.87478 3.89265 3.90975 3.91159 3.94441 3.95910 4.08402 4.20742 4.22031 4.35964 4.63991 4.65210 4.94428 4.95679 4.95904 5.01289 5.08794 5.10709 5.26471 5.34064 5.35253 5.37256 5.51696 5.58247 5.59858 5.60615 5.65357 5.67500 5.74493 5.77361 6.28595 6.30902 6.37609 6.40433 6.46166 6.49820 6.58207 6.58896 6.63653 14.52723 49.82785 49.83699 49.86709 49.88196 49.89303 49.92568 66.81906 66.82785 66.84582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.014671 -0.456273 -0.466755 -0.460728 -0.785558 0.572744 0.384105 0.341992 0.348380 0.336938 -0.603638 0.545937 -0.595799 0.369505 0.510451 0.529539 -0.653050 0.344639 -0.657683 0.348603 -0.641701 0.343869 0.329812 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.014671 -0.456273 -0.466755 -0.460728 -0.455745 0.836855 0.875990 0.039969 0.032912 0.039106 1.00000 2.48140145e-01 1.69476630e+00 -1.00820574e+00 7.96278120e+01 8.29527829e-01 7.96995409e+01 1.01832826e+00 9.76168689e-01 7.59590963e+01 -9.5503 -0.0007 -0.0002 0.0008 20.7320 23.7649 26.3066 29.8598 46.4969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.017043 2.491E-9 1.285E-5 0.1721684 0.1906306 -783.8264124 -783.8254682 -783.892622 19.7286275,-2.7789853,-16.9496422,10.7324289,12.4000578,14.290406 C01 [X(B1F3H13O6)] -0.8720047 1.7407193 0.3997363 2.4723377 0.1190137 0.1596285 0.0206315 2.2702169 0.0316223 0.1186337 0.0152715 2.2683641 -0.8541582 0.1030641 0.2670779 0.137964 -0.7615255 -0.2470756 0.3220144 -0.2370017 -1.0044234 -1.1269015 -0.4308798 0.0619872 -0.442118 -0.9201741 0.0718799 0.0770307 0.094684 -0.7945878 -0.9222671 0.2327431 -0.2830506 0.2850115 -0.9695965 0.2149846 -0.2981692 0.2015289 -0.8231336 -1.5354143 -0.3521105 -0.1670695 -0.3536904 -0.9069331 -0.0316444 -0.1751638 -0.0563844 -1.1519144 1.5796889 0.3771892 -0.4827731 0.3892546 0.5198615 -0.1429472 -0.5240557 -0.1579581 0.5415153 0.6545983 0.1902359 0.2143208 0.1792307 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0.000004621 -0.000002045 -0.000013204 0.000006726 0.000001072 0.000009385 0.000014840 0.000001155 -0.000015200 -0.000000131 0.000012782 -0.000012551 -0.000000211 -0.000019294 0.000011439 0.000004607 0.000012524 0.000024822 -0.000003442 -0.000005410 -0.000011652 0.000004352 0.000005740 -0.000009905 -0.000007279 0.000017948 0.000016667 -0.000012689 -0.000016100 0.000001175 -0.000011426 0.000006781 -0.000013835 0.000004115 0.000007641 -0.000003402 -0.000007891 -0.000002380 0.000002263 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1424,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1425,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.4138449776 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206949658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413329 0.000000 1.435924 2.306478 0.000000 1.422793 2.307505 2.306916 0.000000 1.445854 2.329709 2.371399 2.381825 0.000000 2.488791 2.780787 3.697189 3.130727 1.442991 0.000000 2.656852 2.884110 1.707170 3.048778 3.934546 5.099680 0.000000 4.272213 4.575133 4.240331 3.300793 5.573211 6.374187 3.428903 0.000000 5.560926 4.779931 5.142534 5.904124 6.846569 7.554235 3.701191 5.060856 0.000000 4.393240 3.343024 5.579574 4.867960 4.416962 3.530777 6.149392 7.064774 6.761788 0.000000 3.448566 3.465299 2.672171 3.597153 4.810009 5.887577 0.986582 3.049479 3.037611 6.543640 0.000000 3.825877 3.457663 3.194351 4.158474 5.164144 6.107675 1.634075 3.709436 2.078882 6.258248 1.027979 0.000000 3.402400 3.407239 4.683152 3.892199 2.494232 1.053588 5.983405 7.036368 8.122678 3.069466 6.709808 6.847506 0.000000 4.031569 3.962419 5.179042 4.720929 2.974648 1.647783 6.533359 7.890433 8.586058 3.317556 7.301597 7.377119 0.970751 0.000000 3.382100 3.425323 2.956839 3.138455 4.812046 5.777343 1.603750 2.070444 3.393548 6.341243 1.034118 1.680699 6.537899 7.234725 0.000000 3.406074 3.020445 4.749487 3.847764 2.903434 1.664454 5.811017 6.739466 7.528611 2.071434 6.430027 6.451434 1.036210 1.628549 6.210195 0.000000 4.742521 3.954130 4.315340 5.242093 5.973332 6.701782 3.014193 4.911669 0.967248 6.110302 2.553429 1.525597 7.300187 7.727669 3.043659 6.755973 0.000000 5.125005 4.369999 4.545128 5.815357 6.235274 7.007473 3.356554 5.715132 1.537349 6.514021 3.044480 2.079564 7.631843 7.958410 3.742350 7.143534 0.967235 0.000000 3.625368 3.721868 3.707537 2.813210 4.992416 5.732875 2.881743 0.966725 4.394948 6.186594 2.538605 3.052308 6.367435 7.193327 1.510944 5.994117 4.161813 4.991906 0.000000 2.870007 3.151625 3.197721 1.879695 4.154802 4.857799 2.845889 1.546529 4.944824 5.637557 2.839091 3.410839 5.500579 6.350511 1.949085 5.201055 4.545319 5.316161 0.974132 0.000000 3.688111 2.802111 4.977854 4.004130 3.753748 2.898153 5.619491 6.313080 6.633877 0.966893 6.041308 5.890535 2.530117 3.039605 5.751286 1.504367 5.968430 6.450314 5.478719 4.850631 0.000000 2.959190 1.894354 4.151773 3.395447 3.300562 2.815354 4.682241 5.609165 5.739581 1.547376 5.094851 4.926990 2.806686 3.358022 4.858745 1.929060 5.042535 5.527086 4.732922 4.151284 0.973468 0.000000 2.025070 3.187245 2.642767 2.600921 0.965829 2.007804 4.291224 5.739017 7.510591 5.291838 5.190838 5.692482 3.008272 3.467928 5.172903 3.606374 6.654941 6.911384 5.300430 4.430827 4.581093 4.188786 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5213,-.7627,-.4212;-.3979,.6365,-.264;.5357,-1.2093,-1.2844;-.3362,-1.3867,.844;-1.8136,-1.0628,-.996;-2.9784,-.3737,-.4955;2.0997,-.682,-.8485;2.5539,-1.5975,2.4246;4.0373,2.4188,-.2738;-2.6271,2.9077,.7598;2.9075,-.3997,-.3574;3.0503,.6055,-.5182;-3.771,.1886,-.0886;-4.3206,.5278,-.8134;2.6834,-.5558,.64;-3.3253,.9931,.3888;3.2442,2.104,-.7293;3.3895,2.3078,-1.6636;2.1495,-.8132,2.0298;1.2285,-1.0626,1.8339;-2.4468,2.0087,1.0668;-1.5837,1.7673,.6866;-1.9738,-2.0118,-1.0776; 1.1129272 0.4805223 0.4375391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 305 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017042987106 -784.017042987 1 7.814117214729e+02 -3.195196870615e+03 9.553632534136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.599S Wed Jun 28 21:20:00 2023 -24.65839 -24.65541 -24.65291 -19.19630 -19.19295 -19.15651 -19.15275 -19.15134 -19.13890 -6.86870 -1.21059 -1.16815 -1.16501 -1.09766 -1.09612 -1.04331 -1.03973 -1.03680 -1.02472 -0.60009 -0.59606 -0.58906 -0.58183 -0.58133 -0.55850 -0.55527 -0.55396 -0.53883 -0.51277 -0.50700 -0.45763 -0.45029 -0.43386 -0.42644 -0.42497 -0.42093 -0.41664 -0.40396 -0.40103 -0.39718 -0.38227 -0.37495 -0.35764 -0.35038 -0.34761 -0.34013 -0.00857 0.01109 0.02125 0.02702 0.05432 0.06664 0.07756 0.09306 0.10433 0.11494 0.12087 0.12877 0.13408 0.13916 0.14662 0.15182 0.15639 0.15867 0.16349 0.17042 0.17268 0.18228 0.18677 0.19356 0.19841 0.20737 0.21387 0.21898 0.22246 0.23176 0.23788 0.24100 0.25751 0.25969 0.26667 0.27372 0.27551 0.28439 0.29390 0.30329 0.30721 0.31300 0.32577 0.32944 0.33642 0.34345 0.34994 0.36269 0.38480 0.39826 0.41056 0.44876 0.45734 0.46145 0.46712 0.48468 0.48983 0.49527 0.50054 0.50740 0.51108 0.52353 0.52808 0.53639 0.54659 0.55948 0.56653 0.58760 0.61603 0.62002 0.64514 0.66333 0.66826 0.74372 0.90358 0.91221 0.92209 0.92322 0.93510 0.95346 0.96019 0.97383 0.98459 0.98780 1.01402 1.02661 1.03541 1.03905 1.04928 1.06632 1.07484 1.08330 1.10173 1.16597 1.18065 1.18824 1.20513 1.24500 1.25535 1.26520 1.27503 1.29071 1.30496 1.31110 1.33265 1.34725 1.36377 1.36942 1.38186 1.38767 1.39263 1.41741 1.43209 1.43651 1.44380 1.45551 1.46799 1.47169 1.49999 1.50458 1.52150 1.53874 1.57437 1.58159 1.59836 1.61022 1.63010 1.63733 1.69373 1.70815 1.75985 1.76430 1.80412 1.83164 1.84411 1.85929 1.89410 1.93102 1.96282 1.97208 1.99458 2.00224 2.02361 2.04666 2.05358 2.10603 2.15415 2.17708 2.18826 2.22488 2.25135 2.26424 2.29158 2.36200 2.38207 2.39622 2.43750 2.55838 2.56617 2.58028 2.61335 2.61552 2.64389 2.67626 2.69123 2.72618 2.75809 2.76822 2.78340 2.81627 3.09070 3.09542 3.11278 3.12097 3.14062 3.15728 3.17992 3.18790 3.22072 3.24774 3.25749 3.27942 3.28300 3.28533 3.31506 3.32475 3.47790 3.49400 3.51993 3.65924 3.66083 3.70447 3.76685 3.78813 3.79808 3.80950 3.82035 3.82303 3.82605 3.83555 3.84929 3.85367 3.86660 3.87478 3.89265 3.90975 3.91159 3.94441 3.95910 4.08402 4.20742 4.22031 4.35964 4.63992 4.65210 4.94428 4.95679 4.95904 5.01289 5.08794 5.10709 5.26471 5.34064 5.35253 5.37256 5.51696 5.58247 5.59858 5.60615 5.65357 5.67500 5.74493 5.77361 6.28595 6.30902 6.37609 6.40433 6.46166 6.49820 6.58207 6.58896 6.63653 14.52723 49.82785 49.83699 49.86709 49.88196 49.89303 49.92568 66.81906 66.82785 66.84582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.014670 -0.456273 -0.466755 -0.460728 -0.785558 0.572744 0.384105 0.341991 0.348380 0.336938 -0.603637 0.545937 -0.595799 0.369505 0.510450 0.529539 -0.653050 0.344639 -0.657683 0.348603 -0.641701 0.343869 0.329812 1.00000 0.6307 4.3077 -2.5626 5.0518 14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830 39.8209 -9.0043 -30.8166 1.3847 8.0706 -9.9830 6.5710 37.2919 -5.6975 6.6837 93.1864 -54.5006 27.3108 -6.1598 -3.5541 -35.3994 -840.5353 -430.2225 -400.0419 131.5991 124.2962 2.5998 -20.6608 5.8544 -79.8536 -116.0711 -295.4397 -126.8724 -111.2689 3.0025 9.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017043 RMSD=3.172e-09 Dipole=-0.8720045,1.7407184,0.3997373 Quadrupole=19.7286287,-2.778982,-16.9496467,10.7324334,12.4000569,14.2904059 PG=C01 [X(B1F3H13O6)] 0 0.0014559286 -0.4009319829 -0.9508592042 0 -0.6225584191 0.3386334619 0.0792612229 0 0.9732007631 0.4467239238 -1.582577614 0 0.6986300811 -1.498354712 -0.3729734277 0 -1.0007457005 -0.8281945132 -1.9014029437 0 -2.2518546579 -1.3528186677 -1.4097523572 0 2.0551349754 1.2281616531 -0.5180575963 0 3.4627666443 -1.2321652425 1.411382851 0 2.0857641486 3.5424339231 2.3701982971 0 -3.517906343 -0.1763181662 1.6691025655 0 2.6524902129 1.4607111457 0.231896495 0 2.2037078432 2.2006799818 0.7866777332 0 -3.1424496656 -1.7016593458 -0.9679389695 0 -3.8987907923 -1.3032004926 -1.4278702573 0 2.7155569033 0.5998856698 0.8014592898 0 -3.1274770498 -1.3475063316 0.0057562416 0 1.5239306127 3.2753633232 1.6295336145 0 1.3804204309 4.0818600904 1.1152270666 0 2.641682534 -0.7318021655 1.5114611965 0 1.9817034715 -1.1981207051 0.9674871737 0 -2.8349503912 -0.793638381 1.3735203836 0 -2.0542239014 -0.2481103464 1.1722589247 0 -0.6366961535 -1.3844388891 -2.6020356425 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1425,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.4138449776 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206949658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413329 0.000000 1.435924 2.306478 0.000000 1.422793 2.307505 2.306916 0.000000 1.445854 2.329709 2.371399 2.381825 0.000000 2.488791 2.780787 3.697189 3.130727 1.442991 0.000000 2.656852 2.884110 1.707170 3.048778 3.934546 5.099680 0.000000 4.272213 4.575133 4.240331 3.300793 5.573211 6.374187 3.428903 0.000000 5.560926 4.779931 5.142534 5.904124 6.846569 7.554235 3.701191 5.060856 0.000000 4.393240 3.343024 5.579574 4.867960 4.416962 3.530777 6.149392 7.064774 6.761788 0.000000 3.448566 3.465299 2.672171 3.597153 4.810009 5.887577 0.986582 3.049479 3.037611 6.543640 0.000000 3.825877 3.457663 3.194351 4.158474 5.164144 6.107675 1.634075 3.709436 2.078882 6.258248 1.027979 0.000000 3.402400 3.407239 4.683152 3.892199 2.494232 1.053588 5.983405 7.036368 8.122678 3.069466 6.709808 6.847506 0.000000 4.031569 3.962419 5.179042 4.720929 2.974648 1.647783 6.533359 7.890433 8.586058 3.317556 7.301597 7.377119 0.970751 0.000000 3.382100 3.425323 2.956839 3.138455 4.812046 5.777343 1.603750 2.070444 3.393548 6.341243 1.034118 1.680699 6.537899 7.234725 0.000000 3.406074 3.020445 4.749487 3.847764 2.903434 1.664454 5.811017 6.739466 7.528611 2.071434 6.430027 6.451434 1.036210 1.628549 6.210195 0.000000 4.742521 3.954130 4.315340 5.242093 5.973332 6.701782 3.014193 4.911669 0.967248 6.110302 2.553429 1.525597 7.300187 7.727669 3.043659 6.755973 0.000000 5.125005 4.369999 4.545128 5.815357 6.235274 7.007473 3.356554 5.715132 1.537349 6.514021 3.044480 2.079564 7.631843 7.958410 3.742350 7.143534 0.967235 0.000000 3.625368 3.721868 3.707537 2.813210 4.992416 5.732875 2.881743 0.966725 4.394948 6.186594 2.538605 3.052308 6.367435 7.193327 1.510944 5.994117 4.161813 4.991906 0.000000 2.870007 3.151625 3.197721 1.879695 4.154802 4.857799 2.845889 1.546529 4.944824 5.637557 2.839091 3.410839 5.500579 6.350511 1.949085 5.201055 4.545319 5.316161 0.974132 0.000000 3.688111 2.802111 4.977854 4.004130 3.753748 2.898153 5.619491 6.313080 6.633877 0.966893 6.041308 5.890535 2.530117 3.039605 5.751286 1.504367 5.968430 6.450314 5.478719 4.850631 0.000000 2.959190 1.894354 4.151773 3.395447 3.300562 2.815354 4.682241 5.609165 5.739581 1.547376 5.094851 4.926990 2.806686 3.358022 4.858745 1.929060 5.042535 5.527086 4.732922 4.151284 0.973468 0.000000 2.025070 3.187245 2.642767 2.600921 0.965829 2.007804 4.291224 5.739017 7.510591 5.291838 5.190838 5.692482 3.008272 3.467928 5.172903 3.606374 6.654941 6.911384 5.300430 4.430827 4.581093 4.188786 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5213,-.7627,-.4212;-.3979,.6365,-.264;.5357,-1.2093,-1.2844;-.3362,-1.3867,.844;-1.8136,-1.0628,-.996;-2.9784,-.3737,-.4955;2.0997,-.682,-.8485;2.5539,-1.5975,2.4246;4.0373,2.4188,-.2738;-2.6271,2.9077,.7598;2.9075,-.3997,-.3574;3.0503,.6055,-.5182;-3.771,.1886,-.0886;-4.3206,.5278,-.8134;2.6834,-.5558,.64;-3.3253,.9931,.3888;3.2442,2.104,-.7293;3.3895,2.3078,-1.6636;2.1495,-.8132,2.0298;1.2285,-1.0626,1.8339;-2.4468,2.0087,1.0668;-1.5837,1.7673,.6866;-1.9738,-2.0118,-1.0776; 1.1129272 0.4805223 0.4375391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.96D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 305 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017042987106 -784.017042987 1 7.814117214729e+02 -3.195196870615e+03 9.553632534136e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT956.100S Wed Jun 28 21:22:16 2023 -24.65839 -24.65541 -24.65291 -19.19630 -19.19295 -19.15651 -19.15275 -19.15134 -19.13890 -6.86870 -1.21059 -1.16815 -1.16501 -1.09766 -1.09612 -1.04331 -1.03973 -1.03680 -1.02472 -0.60009 -0.59606 -0.58906 -0.58183 -0.58133 -0.55850 -0.55527 -0.55396 -0.53883 -0.51277 -0.50700 -0.45763 -0.45029 -0.43386 -0.42644 -0.42497 -0.42093 -0.41664 -0.40396 -0.40103 -0.39718 -0.38227 -0.37495 -0.35764 -0.35038 -0.34761 -0.34013 -0.00857 0.01109 0.02125 0.02702 0.05432 0.06664 0.07756 0.09306 0.10433 0.11494 0.12087 0.12877 0.13408 0.13916 0.14662 0.15182 0.15639 0.15867 0.16349 0.17042 0.17268 0.18228 0.18677 0.19356 0.19841 0.20737 0.21387 0.21898 0.22246 0.23176 0.23788 0.24100 0.25751 0.25969 0.26667 0.27372 0.27551 0.28439 0.29390 0.30329 0.30721 0.31300 0.32577 0.32944 0.33642 0.34345 0.34994 0.36269 0.38480 0.39826 0.41056 0.44876 0.45734 0.46145 0.46712 0.48468 0.48983 0.49527 0.50054 0.50740 0.51108 0.52353 0.52808 0.53639 0.54659 0.55948 0.56653 0.58760 0.61603 0.62002 0.64514 0.66333 0.66826 0.74372 0.90358 0.91221 0.92209 0.92322 0.93510 0.95346 0.96019 0.97383 0.98459 0.98780 1.01402 1.02661 1.03541 1.03905 1.04928 1.06632 1.07484 1.08330 1.10173 1.16597 1.18065 1.18824 1.20513 1.24500 1.25535 1.26520 1.27503 1.29071 1.30496 1.31110 1.33265 1.34725 1.36377 1.36942 1.38186 1.38767 1.39263 1.41741 1.43209 1.43651 1.44380 1.45551 1.46799 1.47169 1.49999 1.50458 1.52150 1.53874 1.57437 1.58159 1.59836 1.61022 1.63010 1.63733 1.69373 1.70815 1.75985 1.76430 1.80412 1.83164 1.84411 1.85929 1.89410 1.93102 1.96282 1.97208 1.99458 2.00224 2.02361 2.04666 2.05358 2.10603 2.15415 2.17708 2.18826 2.22488 2.25135 2.26424 2.29158 2.36200 2.38207 2.39622 2.43750 2.55838 2.56617 2.58028 2.61335 2.61552 2.64389 2.67626 2.69123 2.72618 2.75809 2.76822 2.78340 2.81627 3.09070 3.09542 3.11278 3.12097 3.14062 3.15728 3.17992 3.18790 3.22072 3.24774 3.25749 3.27942 3.28300 3.28533 3.31506 3.32475 3.47790 3.49400 3.51993 3.65924 3.66083 3.70447 3.76685 3.78813 3.79808 3.80950 3.82035 3.82303 3.82605 3.83555 3.84929 3.85367 3.86660 3.87478 3.89265 3.90975 3.91159 3.94441 3.95910 4.08402 4.20742 4.22031 4.35964 4.63992 4.65210 4.94428 4.95679 4.95904 5.01289 5.08794 5.10709 5.26471 5.34064 5.35253 5.37256 5.51696 5.58247 5.59858 5.60615 5.65357 5.67500 5.74493 5.77361 6.28595 6.30902 6.37609 6.40433 6.46166 6.49820 6.58207 6.58896 6.63653 14.52723 49.82785 49.83699 49.86709 49.88196 49.89303 49.92568 66.81906 66.82785 66.84582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.014670 -0.456273 -0.466755 -0.460728 -0.785558 0.572744 0.384105 0.341991 0.348380 0.336938 -0.603637 0.545937 -0.595799 0.369505 0.510450 0.529539 -0.653050 0.344639 -0.657683 0.348603 -0.641701 0.343869 0.329812 1.00000 0.6307 4.3077 -2.5626 5.0518 14.1385 -34.6867 -56.4990 1.3847 8.0706 -9.9830 39.8209 -9.0043 -30.8166 1.3847 8.0706 -9.9830 6.5710 37.2919 -5.6975 6.6837 93.1864 -54.5006 27.3108 -6.1598 -3.5541 -35.3994 -840.5353 -430.2225 -400.0419 131.5991 124.2962 2.5998 -20.6608 5.8544 -79.8536 -116.0711 -295.4397 -126.8724 -111.2689 3.0025 9.6977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017043 RMSD=3.172e-09 Dipole=-0.8720045,1.7407184,0.3997373 Quadrupole=19.7286287,-2.778982,-16.9496467,10.7324334,12.4000569,14.2904059 PG=C01 [X(B1F3H13O6)] 0 0.0014559286 -0.4009319829 -0.9508592042 0 -0.6225584191 0.3386334619 0.0792612229 0 0.9732007631 0.4467239238 -1.582577614 0 0.6986300811 -1.498354712 -0.3729734277 0 -1.0007457005 -0.8281945132 -1.9014029437 0 -2.2518546579 -1.3528186677 -1.4097523572 0 2.0551349754 1.2281616531 -0.5180575963 0 3.4627666443 -1.2321652425 1.411382851 0 2.0857641486 3.5424339231 2.3701982971 0 -3.517906343 -0.1763181662 1.6691025655 0 2.6524902129 1.4607111457 0.231896495 0 2.2037078432 2.2006799818 0.7866777332 0 -3.1424496656 -1.7016593458 -0.9679389695 0 -3.8987907923 -1.3032004926 -1.4278702573 0 2.7155569033 0.5998856698 0.8014592898 0 -3.1274770498 -1.3475063316 0.0057562416 0 1.5239306127 3.2753633232 1.6295336145 0 1.3804204309 4.0818600904 1.1152270666 0 2.641682534 -0.7318021655 1.5114611965 0 1.9817034715 -1.1981207051 0.9674871737 0 -2.8349503912 -0.793638381 1.3735203836 0 -2.0542239014 -0.2481103464 1.1722589247 0 -0.6366961535 -1.3844388891 -2.6020356425 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0015,-.4009,-.9509;-.6226,.3386,.0793;.9732,.4467,-1.5826;.6986,-1.4984,-.373;-1.0007,-.8282,-1.9014;-2.2519,-1.3528,-1.4098;2.0551,1.2282,-.5181;3.4628,-1.2322,1.4114;2.0858,3.5424,2.3702;-3.5179,-.1763,1.6691;2.6525,1.4607,.2319;2.2037,2.2007,.7867;-3.1425,-1.7017,-.9679;-3.8988,-1.3032,-1.4279;2.7156,.5999,.8015;-3.1275,-1.3475,.0058;1.5239,3.2754,1.6295;1.3804,4.0819,1.1152;2.6417,-.7318,1.5115;1.9817,-1.1981,.9675;-2.835,-.7936,1.3735;-2.0542,-.2481,1.1723;-.6367,-1.3844,-2.602; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 674.4138449776 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0206949658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413329 0.000000 1.435924 2.306478 0.000000 1.422793 2.307505 2.306916 0.000000 1.445854 2.329709 2.371399 2.381825 0.000000 2.488791 2.780787 3.697189 3.130727 1.442991 0.000000 2.656852 2.884110 1.707170 3.048778 3.934546 5.099680 0.000000 4.272213 4.575133 4.240331 3.300793 5.573211 6.374187 3.428903 0.000000 5.560926 4.779931 5.142534 5.904124 6.846569 7.554235 3.701191 5.060856 0.000000 4.393240 3.343024 5.579574 4.867960 4.416962 3.530777 6.149392 7.064774 6.761788 0.000000 3.448566 3.465299 2.672171 3.597153 4.810009 5.887577 0.986582 3.049479 3.037611 6.543640 0.000000 3.825877 3.457663 3.194351 4.158474 5.164144 6.107675 1.634075 3.709436 2.078882 6.258248 1.027979 0.000000 3.402400 3.407239 4.683152 3.892199 2.494232 1.053588 5.983405 7.036368 8.122678 3.069466 6.709808 6.847506 0.000000 4.031569 3.962419 5.179042 4.720929 2.974648 1.647783 6.533359 7.890433 8.586058 3.317556 7.301597 7.377119 0.970751 0.000000 3.382100 3.425323 2.956839 3.138455 4.812046 5.777343 1.603750 2.070444 3.393548 6.341243 1.034118 1.680699 6.537899 7.234725 0.000000 3.406074 3.020445 4.749487 3.847764 2.903434 1.664454 5.811017 6.739466 7.528611 2.071434 6.430027 6.451434 1.036210 1.628549 6.210195 0.000000 4.742521 3.954130 4.315340 5.242093 5.973332 6.701782 3.014193 4.911669 0.967248 6.110302 2.553429 1.525597 7.300187 7.727669 3.043659 6.755973 0.000000 5.125005 4.369999 4.545128 5.815357 6.235274 7.007473 3.356554 5.715132 1.537349 6.514021 3.044480 2.079564 7.631843 7.958410 3.742350 7.143534 0.967235 0.000000 3.625368 3.721868 3.707537 2.813210 4.992416 5.732875 2.881743 0.966725 4.394948 6.186594 2.538605 3.052308 6.367435 7.193327 1.510944 5.994117 4.161813 4.991906 0.000000 2.870007 3.151625 3.197721 1.879695 4.154802 4.857799 2.845889 1.546529 4.944824 5.637557 2.839091 3.410839 5.500579 6.350511 1.949085 5.201055 4.545319 5.316161 0.974132 0.000000 3.688111 2.802111 4.977854 4.004130 3.753748 2.898153 5.619491 6.313080 6.633877 0.966893 6.041308 5.890535 2.530117 3.039605 5.751286 1.504367 5.968430 6.450314 5.478719 4.850631 0.000000 2.959190 1.894354 4.151773 3.395447 3.300562 2.815354 4.682241 5.609165 5.739581 1.547376 5.094851 4.926990 2.806686 3.358022 4.858745 1.929060 5.042535 5.527086 4.732922 4.151284 0.973468 0.000000 2.025070 3.187245 2.642767 2.600921 0.965829 2.007804 4.291224 5.739017 7.510591 5.291838 5.190838 5.692482 3.008272 3.467928 5.172903 3.606374 6.654941 6.911384 5.300430 4.430827 4.581093 4.188786 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5213,-.7627,-.4212;-.3979,.6365,-.264;.5357,-1.2093,-1.2844;-.3362,-1.3867,.844;-1.8136,-1.0628,-.996;-2.9784,-.3737,-.4955;2.0997,-.682,-.8485;2.5539,-1.5975,2.4246;4.0373,2.4188,-.2738;-2.6271,2.9077,.7598;2.9075,-.3997,-.3574;3.0503,.6055,-.5182;-3.771,.1886,-.0886;-4.3206,.5278,-.8134;2.6834,-.5558,.64;-3.3253,.9931,.3888;3.2442,2.104,-.7293;3.3895,2.3078,-1.6636;2.1495,-.8132,2.0298;1.2285,-1.0626,1.8339;-2.4468,2.0087,1.0668;-1.5837,1.7673,.6866;-1.9738,-2.0118,-1.0776; 1.1129272 0.4805223 0.4375391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 7.16D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 556 556 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022018857012 -784.055510767988 -0.033491910975 -784.055659402231 -0.000148634244 -784.055808437285 -0.000149035053 -784.055816018344 -0.000007581059 -784.055816816303 -0.000000797959 -784.055816837372 -0.000000021070 -784.055816845320 -0.000000007948 -784.055816845375 -0.000000000055 -784.055816845 9 7.812976437048e+02 -3.195368963338e+03 9.556106500460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1175.300S Wed Jun 28 21:24:43 2023 -24.65659 -24.65349 -24.65100 -19.19575 -19.19230 -19.15618 -19.15249 -19.15105 -19.13726 -6.85858 -1.20687 -1.16522 -1.16206 -1.09652 -1.09496 -1.04224 -1.03850 -1.03559 -1.02220 -0.59804 -0.59448 -0.58746 -0.58062 -0.57928 -0.55703 -0.55409 -0.55243 -0.53587 -0.50987 -0.50404 -0.45700 -0.44941 -0.43326 -0.42536 -0.42443 -0.42053 -0.41638 -0.40356 -0.40085 -0.39629 -0.38154 -0.37387 -0.35792 -0.35054 -0.34776 -0.33965 -0.00946 0.01064 0.02055 0.02594 0.05325 0.06499 0.07498 0.09144 0.10201 0.11173 0.11722 0.12563 0.12979 0.13474 0.14488 0.14771 0.15329 0.15493 0.16182 0.16770 0.16943 0.17702 0.18431 0.19036 0.19560 0.20206 0.20930 0.21485 0.21583 0.22674 0.23086 0.23785 0.24306 0.25130 0.25939 0.26705 0.27132 0.27623 0.28878 0.29250 0.29976 0.30220 0.30963 0.31578 0.32049 0.33839 0.34086 0.35299 0.37306 0.38312 0.39003 0.40117 0.41635 0.42396 0.43728 0.45737 0.45914 0.46849 0.47049 0.47753 0.48081 0.49330 0.49889 0.50077 0.50729 0.51357 0.53072 0.53589 0.54189 0.56077 0.56571 0.58756 0.59154 0.60381 0.61319 0.62230 0.63786 0.64885 0.65682 0.66810 0.67883 0.68882 0.69399 0.71607 0.72058 0.74918 0.76083 0.77659 0.78551 0.78807 0.80645 0.81242 0.81801 0.82797 0.83723 0.84093 0.85499 0.86415 0.89325 0.90132 0.90616 0.93010 0.93365 0.94127 0.94899 0.97079 0.98449 0.99279 0.99891 1.00351 1.00664 1.01206 1.02343 1.03341 1.04525 1.04979 1.06063 1.07546 1.08641 1.09707 1.10519 1.11602 1.12664 1.13663 1.14473 1.15521 1.16059 1.17401 1.18633 1.19961 1.20243 1.21272 1.22200 1.22329 1.24070 1.24929 1.25549 1.26170 1.27717 1.29044 1.29959 1.31317 1.32283 1.32527 1.33329 1.34001 1.34775 1.36141 1.38901 1.40084 1.40542 1.41907 1.42982 1.43747 1.43876 1.45236 1.46570 1.47457 1.48755 1.49658 1.50538 1.52178 1.53030 1.54864 1.55557 1.56810 1.58594 1.58854 1.60082 1.61003 1.64377 1.65069 1.65630 1.66843 1.67287 1.69120 1.69814 1.70868 1.73703 1.75285 1.76757 1.78653 1.81621 1.83649 1.86604 1.87572 1.91505 1.92426 1.95565 1.96107 1.97639 2.02298 2.02931 2.09030 2.16283 2.19589 2.22651 2.23798 2.24903 2.26767 2.29227 2.32068 2.35969 2.44569 2.50658 2.53331 2.58227 2.66153 2.67369 2.69206 2.71476 2.72062 2.75576 2.77157 2.77941 2.78074 2.79478 2.82884 2.84046 2.89178 2.91079 2.93595 2.98381 3.00562 3.01685 3.10506 3.12226 3.14233 3.15129 3.16793 3.18048 3.21686 3.23038 3.25822 3.27321 3.28987 3.31221 3.31587 3.32200 3.35272 3.35656 3.37141 3.39423 3.41214 3.43539 3.43776 3.44940 3.46418 3.46838 3.49812 3.51447 3.51941 3.55580 3.56302 3.59202 3.67382 3.71380 3.72180 3.74210 3.83491 3.89378 3.90439 3.91762 3.95482 3.97204 4.00753 4.00797 4.02895 4.04736 4.06208 4.07856 4.10277 4.11435 4.13487 4.16968 4.22104 4.22312 4.29936 4.30623 4.31921 4.33593 4.37735 4.41438 4.53008 4.54358 4.60089 4.60913 4.62594 4.64653 4.66198 4.67696 4.68634 4.70652 4.73881 4.74458 4.75684 4.76733 4.78616 4.81075 4.81759 4.83483 4.84624 4.87222 4.90061 4.90751 4.93983 4.95323 4.96131 4.97705 4.98242 5.02016 5.03051 5.05103 5.07413 5.07598 5.08678 5.09978 5.12821 5.13294 5.14328 5.15197 5.17496 5.18920 5.20141 5.21830 5.23090 5.25509 5.26178 5.27279 5.28173 5.28914 5.29884 5.35041 5.37984 5.39263 5.40421 5.41260 5.42137 5.44187 5.44709 5.47482 5.49471 5.50237 5.56953 5.57675 5.58393 5.60569 5.61142 5.62556 5.62716 5.65526 5.66879 5.71371 5.71738 5.73249 5.73948 5.76558 5.83358 5.84023 5.88940 5.93793 5.94541 6.15030 6.39275 6.43427 6.46979 6.53739 6.55024 6.58375 6.64249 6.64796 6.65195 6.65691 6.68753 6.69396 6.70525 6.71476 6.73641 6.76049 6.77799 6.79288 6.81732 6.85593 6.87818 6.93108 6.94702 6.96915 6.97260 6.98698 6.99370 7.01053 7.03239 7.06415 7.08571 7.09497 7.13822 7.14723 7.20978 7.31254 7.34999 7.37581 7.43471 7.46204 7.65806 8.04626 8.06144 14.35510 14.36403 14.37637 14.37791 14.38348 14.38845 14.39078 14.39322 14.39680 14.41014 14.41596 14.41778 14.43380 14.44327 14.46950 14.47051 14.49165 14.53716 14.64260 14.66122 14.66405 14.67562 14.81036 14.82541 14.90743 14.92886 14.96674 15.04403 15.04553 15.04938 16.02088 19.33368 19.34046 19.35317 19.36655 19.39408 19.39834 19.40751 19.41814 19.45994 19.53080 19.54185 19.55305 19.57377 19.62606 19.64692 49.94131 49.95828 49.98861 50.02800 50.03428 50.16389 66.97678 67.05120 67.06441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.353580 -0.486808 -0.520662 -0.505666 -1.048016 0.725404 0.412011 0.306112 0.317391 0.296195 -0.752261 0.668581 -0.705532 0.315422 0.638449 0.640643 -0.648333 0.315446 -0.731198 0.403469 -0.703062 0.401653 0.307183 1.00000 0.5970 4.3009 -2.3976 4.9602 14.4208 -34.7342 -55.8925 1.3862 7.7920 -9.5376 39.8228 -9.3323 -30.4905 1.3862 7.7920 -9.5376 4.2165 36.6390 -5.0915 6.4923 91.3928 -51.7461 26.7868 -5.6682 -3.4004 -34.8616 -833.3315 -432.1044 -397.3571 126.4790 121.4345 1.9600 -19.3720 5.8152 -77.2761 -119.0372 -292.3499 -126.6721 -107.4776 2.3879 8.5896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558168 RMSD=7.509e-09 Dipole=-0.8708405,1.6895611,0.4418949 Quadrupole=19.54951,-2.8570414,-16.6924686,11.0255106,12.2834036,14.0454521 PG=C01 [X(B1F3H13O6)] 0 0.0014559286 -0.4009319829 -0.9508592042 0 -0.6225584191 0.3386334619 0.0792612229 0 0.9732007631 0.4467239238 -1.582577614 0 0.6986300811 -1.498354712 -0.3729734277 0 -1.0007457005 -0.8281945132 -1.9014029437 0 -2.2518546579 -1.3528186677 -1.4097523572 0 2.0551349754 1.2281616531 -0.5180575963 0 3.4627666443 -1.2321652425 1.411382851 0 2.0857641486 3.5424339231 2.3701982971 0 -3.517906343 -0.1763181662 1.6691025655 0 2.6524902129 1.4607111457 0.231896495 0 2.2037078432 2.2006799818 0.7866777332 0 -3.1424496656 -1.7016593458 -0.9679389695 0 -3.8987907923 -1.3032004926 -1.4278702573 0 2.7155569033 0.5998856698 0.8014592898 0 -3.1274770498 -1.3475063316 0.0057562416 0 1.5239306127 3.2753633232 1.6295336145 0 1.3804204309 4.0818600904 1.1152270666 0 2.641682534 -0.7318021655 1.5114611965 0 1.9817034715 -1.1981207051 0.9674871737 0 -2.8349503912 -0.793638381 1.3735203836 0 -2.0542239014 -0.2481103464 1.1722589247 0 -0.6366961535 -1.3844388891 -2.6020356425