Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF45 gas 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 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:0,-.727,.2877;-1.0997,-1.4714,-.0773;.0529,.4796,-.4568;.0027,-.4422,1.6336;1.2595,-1.4813,-.0751;-1.2602,1.4471,-.1946;1.9704,-1.1132,-.857;5.8836,-.0123,-1.4526;-1.3975,.9183,2.8462;-4.3633,.2521,-1.4587;2.7984,-.7234,-1.7499;2.4205,-.0747,-2.3525;-2.1317,1.7917,.1199;-2.1122,1.7799,1.1592;3.6749,-.3695,-1.428;-2.8615,1.1477,-.2273;-2.0222,1.6125,2.6049;-1.8563,2.3687,3.1753;5.0866,.2522,-.9865;5.3332,.372,-.0666;-3.8249,.1248,-.6724;-3.4693,-.7699,-.6991;1.1729,-2.4417,-.0712; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141286/Gau-5970.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141286/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF45 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3773 1.4188 1.3756 1.5122 1.652 1.1191 0.9643 0.9885 1.2786 0.9604 0.9646 0.9614 0.9626 0.9986 1.0395 1.0334 1.4582 1.6045 1.4739 0.9616 0.9599 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5089 111.8873 109.3791 109.71 105.4998 109.6552 112.6525 122.1829 114.8981 112.7972 162.831 112.855 116.8323 107.9145 107.3093 107.3648 110.0041 111.7525 107.8069 120.5667 119.331 106.6397 122.5486 121.4075 107.879 114.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 3 1 18 1 3 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.5301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8591 181.0844 174.8492 180.2709 181.9628 183.2974 178.2592 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 61.6106 -62.2232 179.7344 113.869 -28.958 -5.0098 -147.8368 -123.089 94.0839 -5.1849 -18.4572 108.029 125.0943 -108.4195 58.521 -59.7003 136.8599 -2.6917 -95.0305 125.418 -25.3116 102.3203 89.1752 -143.1929 -99.6472 32.0067 145.6234 -82.7226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.4214427580 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00056 0.00122 0.00168 0.00238 0.00267 0.00368 0.00528 0.00746 0.00917 0.01139 0.01197 0.01536 0.01754 0.02344 0.02769 0.03311 0.03554 0.03822 0.04045 0.04178 0.04714 0.04963 0.06032 0.06409 0.07805 0.07909 0.10202 0.10932 0.11491 0.12387 0.12972 0.13423 0.14723 0.15056 0.15095 0.15666 0.15912 0.16057 0.16336 0.16421 0.17373 0.23353 0.25163 0.28289 0.29574 0.38833 0.40003 0.40656 0.46685 0.47092 0.47802 0.48630 0.53759 0.54237 0.54582 0.54981 0.55087 0.55203 0.55417 0.55509 0.56957 0.84244 -2.79722028e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62949 2.68188 2.61587 2.86509 3.31803 2.03272 1.82474 1.85987 2.57585 1.82065 1.83154 1.81960 1.81940 1.87050 1.95249 1.95101 2.80567 3.14745 2.80981 1.81916 1.82000 1.82996 1.92866 1.96843 1.86742 1.91147 1.88366 1.90171 1.99459 2.08652 1.99020 1.95979 2.66431 2.09140 2.13513 1.90746 1.86201 1.86330 1.89891 1.98165 1.91587 2.26775 2.17402 1.86799 2.23946 2.26091 1.91265 1.98350 3.16999 2.95678 3.18636 2.96365 3.17425 3.18931 3.12691 3.08986 1.06204 -1.11674 3.09844 2.61258 0.22334 0.53675 -1.85249 -1.53749 2.35645 0.00354 -0.42921 2.11187 1.96764 -1.77446 0.99489 -1.03330 2.00685 -1.05876 -1.67073 1.54685 -0.49558 2.07838 1.45480 -2.25443 -2.01261 0.54202 2.31985 -1.40870 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00008 0.00001 0.00001 -0.00001 -0.00010 -0.00001 0.00002 -0.00000 -0.00003 -0.00005 0.00005 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00010 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00003 0.00017 0.00024 0.00017 0.00024 0.00003 0.00003 0.00008 0.00010 0.00014 0.00015 0.00000 -0.00018 -0.00001 -0.00019 0.00012 -0.00005 0.00012 -0.00006 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00006 -0.00002 -0.00000 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 -0.00013 0.00001 0.00003 -0.00003 0.00012 0.00002 -0.00008 -0.00005 0.00000 0.00025 0.00012 0.00010 0.00009 0.00010 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00010 -0.00000 0.00007 -0.00001 0.00007 -0.00009 -0.00007 -0.00014 -0.00028 -0.00008 -0.00022 0.00009 -0.00007 0.00013 -0.00003 0.00037 0.00010 0.00043 0.00016 -0.00001 -0.00002 0.00002 0.00002 0.00011 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00007 0.00000 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00012 0.00004 -0.00001 -0.00003 -0.00023 0.00000 0.00005 -0.00003 0.00009 -0.00002 -0.00003 -0.00005 0.00001 0.00019 0.00008 0.00007 0.00006 0.00008 -0.00009 -0.00010 -0.00012 -0.00012 -0.00010 -0.00011 0.00007 0.00017 0.00031 0.00016 0.00031 -0.00006 -0.00004 -0.00005 -0.00018 0.00006 -0.00007 0.00009 -0.00025 0.00012 -0.00021 0.00049 0.00005 0.00054 0.00010 2.62948 2.68187 2.61589 2.86511 3.31814 2.03272 1.82474 1.85986 2.57583 1.82065 1.83155 1.81960 1.81940 1.87050 1.95250 1.95101 2.80568 3.14742 2.80982 1.81916 1.82000 1.82996 1.92869 1.96843 1.86742 1.91146 1.88366 1.90170 1.99452 2.08650 1.99018 1.95982 2.66431 2.09141 2.13520 1.90746 1.86196 1.86333 1.89889 1.98164 1.91586 2.26763 2.17406 1.86797 2.23944 2.26068 1.91265 1.98354 3.16996 2.95688 3.18633 2.96362 3.17420 3.18932 3.12711 3.08994 1.06211 -1.11667 3.09852 2.61249 0.22324 0.53664 -1.85261 -1.53759 2.35635 0.00361 -0.42904 2.11219 1.96780 -1.77415 0.99483 -1.03333 2.00680 -1.05894 -1.67067 1.54678 -0.49548 2.07813 1.45492 -2.25465 -2.01212 0.54207 2.32040 -1.40860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000790 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.662079e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3915 1.4192 1.3843 1.5161 1.7558 1.0757 0.9656 0.9842 1.3631 0.9634 0.9692 0.9629 0.9628 0.9898 1.0332 1.0324 1.4847 1.6656 1.4869 0.9627 0.9631 0.9684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5043 112.7828 106.9955 109.5189 107.926 108.9598 114.2816 119.5486 114.0302 112.2878 152.6537 119.8282 122.3338 109.2892 106.6855 106.7594 108.7994 113.5405 109.7715 129.9326 124.5622 107.0277 128.3117 129.5405 109.587 113.646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 3 1 18 1 3 1 18 -1 -1 -1 -1 -2 -2 -2 181.6268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4111 182.5649 169.8047 181.8711 182.734 179.159 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 60.8503 -63.9842 177.5276 149.6898 12.7962 30.7536 -106.14 -88.0915 135.0149 0.2029 -24.5918 121.0013 112.7376 -101.6693 57.0031 -59.2035 114.9839 -60.6625 -95.7258 88.6277 -28.3944 119.0824 83.3537 -129.1695 -115.3141 31.0556 132.9179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195118297 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:0,-.727,.2877;-1.0997,-1.4715,-.0773;.0529,.4796,-.4568;.0027,-.4422,1.6336;1.2595,-1.4813,-.0751;-1.2602,1.4471,-.1946;1.9704,-1.1132,-.857;5.8836,-.0123,-1.4526;-1.3975,.9183,2.8462;-4.3633,.2521,-1.4587;2.7984,-.7234,-1.7499;2.4205,-.0748,-2.3526;-2.1317,1.7917,.1199;-2.1122,1.7799,1.1592;3.6749,-.3695,-1.428;-2.8615,1.1477,-.2273;-2.0222,1.6125,2.6049;-1.8563,2.3687,3.1753;5.0866,.2522,-.9865;5.3332,.372,-.0666;-3.8248,.1248,-.6724;-3.4693,-.7699,-.6991;1.1729,-2.4418,-.0712; 0.000000 1.377258 0.000000 1.418794 2.297613 0.000000 1.375642 2.280742 2.285139 0.000000 1.512228 2.359204 2.333781 2.361920 0.000000 2.558834 2.925331 1.652030 2.916614 3.865068 0.000000 2.311238 3.187705 2.524599 3.244220 1.119061 4.174983 0.000000 6.177064 7.265458 5.935492 6.655414 5.043622 7.399052 4.108550 0.000000 3.347518 3.787708 3.634007 2.298264 4.620764 3.089478 5.402152 8.506473 0.000000 4.800725 3.940762 4.534149 5.394967 6.044382 3.557419 6.506998 10.250282 5.269877 0.000000 3.461644 4.307235 3.264475 4.398077 2.397476 4.858210 1.278634 3.180007 6.436222 7.233673 0.000000 3.640806 4.418068 3.083297 4.676566 2.917776 4.529975 1.875546 3.578625 6.526150 6.850256 0.962626 0.000000 3.303993 3.428156 2.612811 3.440543 4.717067 0.988486 5.120500 8.364886 2.955466 3.137271 5.841860 5.506283 0.000000 3.391959 3.622904 2.998296 3.104123 4.850450 1.633762 5.394623 8.600296 2.024670 3.775559 6.232385 6.026369 1.039527 0.000000 4.071422 5.082862 3.844854 4.781624 2.983440 5.401543 1.945414 2.237518 6.756980 8.062248 0.998551 1.585906 6.386170 6.693545 0.000000 3.459485 3.160121 2.998799 3.767535 4.890522 1.629357 5.371660 8.906332 3.412122 2.138632 6.152495 5.823264 1.033415 1.698101 6.816724 0.000000 3.864214 4.190044 3.868296 3.043966 5.246290 2.906039 5.946007 9.033543 0.964608 4.883033 6.903552 6.867399 2.493875 1.458176 7.256031 2.990324 0.000000 4.622470 5.089073 4.517297 3.705926 5.924129 3.544110 6.559442 9.326973 1.556396 5.677898 7.448806 7.403978 3.121592 2.115882 7.699513 3.752218 0.961562 0.000000 5.334457 6.486024 5.066606 5.761410 4.299198 6.506702 3.404764 0.960380 7.561582 9.461715 2.602045 3.013494 7.463113 7.665530 1.604519 8.034340 8.079873 8.366873 0.000000 5.456721 6.691788 5.295721 5.653993 4.475441 6.681668 3.760173 1.539999 7.354244 9.796599 3.233928 3.729417 7.600934 7.675782 2.270026 8.232839 7.923223 8.135441 0.959860 0.000000 4.034475 3.213807 3.899930 4.504318 5.365334 2.924754 5.928837 9.740692 4.347642 0.961437 6.763710 6.470506 2.504620 3.004521 7.553910 1.473921 4.025335 4.869764 8.917926 9.181345 0.000000 3.607202 2.548287 3.745155 4.195643 4.822551 3.170182 5.452779 9.413745 4.439772 1.555844 6.355361 6.156903 3.003688 3.434628 7.192466 2.066244 4.322797 5.240556 8.621589 8.898739 0.963169 0.000000 2.108250 2.471044 3.152310 2.876399 0.964349 4.588934 1.737399 5.477381 5.138867 6.311160 2.900572 3.516238 5.373905 5.488867 3.520716 5.402267 5.814402 6.546431 4.838707 5.022463 5.650289 4.973835 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:.0277,-.2413,.7252;-.8038,-1.2813,1.0773;.0621,-.0879,-.6849;-.3555,.9427,1.3114;1.4462,-.5738,1.1302;-1.4182,.2761,-1.3216;2.2582,-.7371,.3777;5.9529,.6318,-.7866;-2.2234,2.2274,.9342;-3.858,-2.3095,-1.1908;3.2061,-.9363,-.4569;2.8881,-1.1295,-1.3447;-2.3858,.4512,-1.4223;-2.6261,1.2362,-.7847;3.9014,-.2231,-.5281;-2.8861,-.4054,-1.1326;-2.8751,2.2596,.2238;-2.9873,3.18,-.0309;5.0317,.8975,-.7305;5.0157,1.7371,-.2656;-3.5207,-1.6264,-.6044;-3.0246,-2.0588,.0989;1.5242,-1.1546,1.8961; 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0.000000 1.391466 0.000000 1.419191 2.309482 0.000000 1.384256 2.311731 2.289768 0.000000 1.516140 2.338407 2.374303 2.361909 0.000000 2.673281 3.022874 1.755826 3.035033 4.007091 0.000000 2.250402 3.288663 2.587400 2.956318 1.075671 4.326284 0.000000 6.388431 7.479316 6.584686 6.561144 5.146856 8.209021 4.260393 0.000000 3.074016 3.621498 3.402949 1.973616 4.308017 3.073970 4.803854 8.128420 0.000000 4.567049 3.558931 4.550047 5.105627 5.800287 3.672671 6.589710 10.846710 5.086165 0.000000 3.466719 4.580418 3.397243 4.038096 2.438241 5.073347 1.363079 3.287087 5.707029 7.703161 0.000000 3.756478 4.910039 3.306999 4.347514 3.041513 4.838851 2.022492 3.734433 5.813905 7.734815 0.962787 0.000000 3.321997 3.425133 2.668615 3.453027 4.767588 0.984201 5.193221 9.093243 2.971758 3.250119 6.005189 5.798681 0.000000 3.343340 3.590668 2.971336 3.049477 4.819586 1.618678 5.272685 9.019083 2.071992 3.790457 6.113589 5.979042 1.033215 0.000000 4.185743 5.340767 4.245258 4.527156 3.082992 5.883549 2.069056 2.350101 6.150419 8.576402 0.989827 1.592586 6.787251 6.791782 0.000000 3.363360 3.037126 2.980863 3.659358 4.816047 1.618814 5.407307 9.506916 3.361743 2.227310 6.368136 6.263888 1.032428 1.679569 7.192155 0.000000 3.646223 4.041090 3.703473 2.776974 5.011474 2.883271 5.492744 8.915523 0.969211 4.782010 6.357206 6.353176 2.506830 1.484698 6.866067 2.963303 0.000000 4.520792 4.985195 4.538449 3.527613 5.815333 3.679601 6.225455 9.371548 1.580288 5.587002 6.996616 6.960155 3.253040 2.228426 7.424424 3.785038 0.962660 0.000000 5.608938 6.770964 5.798635 5.692777 4.472202 7.378359 3.581803 0.963445 7.199309 10.112824 2.654713 3.114083 8.240072 8.121871 1.665558 8.686964 7.981274 8.419079 0.000000 5.950228 7.159147 6.201850 5.809564 4.933117 7.687453 4.130260 1.548945 7.154873 10.502502 3.348526 3.771743 8.492854 8.262147 2.385485 8.986647 7.959288 8.301893 0.963101 0.000000 3.699847 2.800133 3.733138 4.160199 5.015725 2.891061 5.802505 10.040007 4.157130 0.962891 6.928248 6.976664 2.508872 2.963253 7.770996 1.486887 3.913794 4.766285 9.276977 9.627597 0.000000 3.142021 2.014025 3.451051 3.744186 4.318302 3.092410 5.187090 9.430984 4.150148 1.577998 6.389790 6.548633 2.976277 3.351897 7.217608 2.074509 4.132739 5.048256 8.704928 9.083438 0.968372 0.000000 2.103192 2.371474 2.961022 3.112922 0.965610 4.531764 1.696268 5.472994 5.037946 5.771262 2.926657 3.575922 5.262143 5.419187 3.577214 5.144865 5.705848 6.557719 4.929320 5.480934 5.092345 4.288258 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:-.0679,-.4477,.3874;-.9814,-1.3984,.8321;-.2098,-.2369,-1.0089;-.1856,.7609,1.0519;1.3167,-1.0134,.6356;-1.7899,.3567,-1.4925;2.1266,-.7393,-.0171;6.2747,.2311,.0357;-1.562,2.1733,.9767;-4.3549,-1.9183,-.1756;3.1767,-.4415,-.8335;3.0142,-.1656,-1.7415;-2.71,.6489,-1.3014;-2.6394,1.4311,-.63;3.9983,-.0014,-.5001;-3.1844,-.1436,-.8401;-2.3664,2.3814,.4776;-2.5577,3.3224,.5457;5.418,.6717,.0524;5.5463,1.5212,.4877;-3.6503,-1.2839,-.0073;-2.9427,-1.7109,.4973;1.3239,-1.9543,.8529; 1.4600985 0.3686700 0.3387926 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= 302 302 302 302 302 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= 1.64D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.16327593e+00 2.21195281e-01 -8.10544532e-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 0.004436433 -0.003740070 0.000536132 -0.006904302 -0.002534619 -0.002735480 0.001952607 0.004968535 -0.004581067 -0.002087871 0.003525372 0.007327680 0.001024634 -0.001707624 0.000013186 0.000066504 0.000723809 -0.000408294 -0.002393216 -0.000253635 0.001975105 0.003650720 -0.000616283 -0.002153105 0.003113747 -0.003747239 0.000691187 -0.002717282 0.000067408 -0.001990337 0.001697333 0.000702897 -0.001229619 -0.000688321 0.001206514 -0.001876997 -0.000373067 -0.000488354 0.000215207 -0.000305612 0.000184792 -0.002131575 -0.000788952 -0.000199108 -0.000583698 0.001450457 0.001630967 0.000926591 -0.000705114 0.000252325 -0.001095578 -0.000368776 0.002096459 0.002555296 -0.002417408 -0.000426415 -0.000993799 0.001183500 0.001360735 0.004010581 0.000463117 0.001167470 0.000620041 0.001720184 -0.003982089 0.000449682 -0.001009313 -0.000191848 0.000458862 0.007327680 0.002307021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901920433866 -783.901921091417 -0.000000657551 -783.901921093075 -0.000000001658 -783.901921098916 -0.000000005841 -783.901921099136 -0.000000000220 -783.901921099136 -0.000000000000 -783.901921099 6 7.815316359303e+02 -3.165580845195e+03 9.407397243995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12995.300S Wed Jun 28 10:03:06 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 1.056268 -0.388324 -0.487225 -0.389193 -0.769616 0.359955 0.596522 0.316510 0.332734 0.325376 -0.663219 0.304058 -0.597741 0.495616 0.493468 0.508179 -0.583970 0.323983 -0.605053 0.308818 -0.586581 0.325317 0.324117 1.00000 -24.79584 -24.79055 -24.78523 -19.34015 -19.32499 -19.29318 -19.29217 -19.28862 -19.27986 -7.01506 -1.35121 -1.30797 -1.30390 -1.24611 -1.22177 -1.18246 -1.17934 -1.17807 -1.16403 -0.75113 -0.74892 -0.74310 -0.73572 -0.70757 -0.70676 -0.70597 -0.68982 -0.67894 -0.65406 -0.64521 -0.60348 -0.59077 -0.56833 -0.56486 -0.55594 -0.55309 -0.54190 -0.53965 -0.53300 -0.52669 -0.51453 -0.50852 -0.48990 -0.48780 -0.48427 -0.47156 -0.13557 -0.11919 -0.10580 -0.09518 -0.08382 -0.05948 -0.04829 -0.03607 -0.02343 -0.01736 -0.00477 -0.00314 0.00637 0.00981 0.01188 0.01655 0.02697 0.03721 0.04191 0.05128 0.05303 0.05679 0.06044 0.06907 0.07513 0.08119 0.08245 0.09042 0.09696 0.10552 0.11368 0.12091 0.12474 0.12685 0.13234 0.14264 0.14806 0.15675 0.16025 0.16361 0.17699 0.18263 0.19129 0.20082 0.21175 0.22020 0.22949 0.23666 0.24832 0.25035 0.28375 0.29761 0.32997 0.34923 0.35608 0.35684 0.36270 0.36964 0.37295 0.38233 0.39430 0.39831 0.40210 0.41275 0.43466 0.43682 0.44734 0.45810 0.46847 0.47823 0.48740 0.50347 0.53191 0.62660 0.75981 0.76729 0.78619 0.80760 0.81878 0.82330 0.82669 0.83628 0.84058 0.86143 0.86627 0.86980 0.88683 0.88749 0.89832 0.91084 0.91841 0.93928 0.95492 1.00879 1.06068 1.08492 1.11367 1.12240 1.13215 1.13647 1.14955 1.15973 1.17891 1.19766 1.20338 1.21720 1.23239 1.24267 1.25575 1.26568 1.27913 1.28475 1.28905 1.30827 1.31029 1.32344 1.33188 1.35871 1.36852 1.37346 1.39078 1.39685 1.41021 1.42219 1.43056 1.47615 1.48369 1.49256 1.54652 1.56526 1.58318 1.59862 1.65579 1.72087 1.72587 1.73828 1.79266 1.80429 1.84206 1.86148 1.86774 1.87478 1.89506 1.92351 1.93696 1.96641 1.99808 2.02129 2.09133 2.10059 2.11853 2.13037 2.15955 2.17013 2.20043 2.21286 2.25410 2.26538 2.32495 2.33433 2.34710 2.42587 2.44805 2.50302 2.51891 2.54793 2.58727 2.60319 2.66987 2.71079 2.92245 2.96624 2.97976 2.98158 2.98622 2.99329 3.01314 3.02997 3.07064 3.07526 3.08968 3.12731 3.14203 3.16501 3.18860 3.19362 3.31227 3.45735 3.54348 3.55440 3.57085 3.58271 3.61301 3.62887 3.64863 3.65332 3.66121 3.67137 3.68413 3.69527 3.70469 3.71792 3.73035 3.75366 3.76045 3.76525 3.77477 3.82511 3.84157 3.95388 4.10177 4.11836 4.23832 4.50180 4.52166 4.78856 4.79103 4.79989 4.81881 4.88513 4.94017 5.13496 5.14597 5.20700 5.22290 5.33357 5.47796 5.48221 5.49941 5.52684 5.54175 5.64632 5.74081 6.15872 6.16369 6.25291 6.25627 6.32207 6.35415 6.41822 6.46116 6.48007 14.39535 49.69820 49.70777 49.74172 49.74444 49.74768 49.77904 66.68260 66.69862 66.70493 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 1.074506 -0.463393 -0.446780 -0.370703 -0.751069 0.339699 0.609655 0.313675 0.342077 0.345978 -0.728934 0.310651 -0.480156 0.466434 0.505590 0.468826 -0.634490 0.346669 -0.626986 0.316654 -0.625541 0.338490 0.349149 1.00000 1.18036494e+00 3.41607522e-01 -3.58626475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0002 0.8683 -0.9115 3.2536 23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765 45.5422 -10.6990 -34.8432 6.1869 2.2760 1.1765 236.7910 33.8172 -8.9975 -38.9984 13.3326 1.6176 10.1746 0.8655 19.5255 -2.1547 -180.5196 -274.2767 -249.1780 418.6462 136.3101 -51.7136 27.5273 -30.6128 3.4095 -259.1111 -488.3824 -121.9382 55.5259 5.2181 2.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9019211 3.544E-9 3.045E-6 33.5876594,-17.426328,-16.1613314,-3.979494,-4.335087,9.1685873 C01 [X(B1F3H13O6)] 1.21462 0.3134882 -0.254938 -0.000006036 0.000000938 -0.000000196 0.000001661 0.000000665 -0.000000562 -0.000000509 0.000001592 -0.000002385 -0.000000963 0.000002011 0.000002763 0.000005932 -0.000004247 -0.000003582 0.000004128 -0.000001342 0.000005029 -0.000000609 0.000001502 -0.000000926 0.000003561 0.000000457 0.000003657 0.000002899 0.000000102 -0.000000770 -0.000002323 0.000005731 -0.000003317 -0.000001348 0.000001171 0.000005964 0.000001844 0.000000058 -0.000000960 -0.000001836 0.000000409 -0.000007801 0.000004317 -0.000002445 -0.000000361 -0.000004621 -0.000000387 -0.000001906 -0.000007478 0.000000093 0.000001469 -0.000004019 0.000000291 0.000000214 0.000001694 0.000000564 -0.000000022 -0.000003347 -0.000001025 -0.000004314 0.000002565 0.000000384 -0.000000114 0.000004829 -0.000006889 0.000004387 0.000001948 0.000000446 0.000001196 -0.000002288 -0.000000080 0.000002535 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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF45 gas 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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; Optimization basicity/ CONF45 gas 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/gas/CONF45/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3915 1.4192 1.3843 1.5161 1.7558 1.0757 0.9656 0.9842 1.3631 0.9634 0.9692 0.9629 0.9628 0.9898 1.0332 1.0324 1.4847 1.6656 1.4869 0.9627 0.9631 0.9684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5043 112.7828 106.9955 109.5189 107.926 108.9598 114.2816 119.5486 114.0302 112.2878 152.6537 119.8282 122.3338 109.2892 106.6855 106.7594 108.7994 113.5405 109.7715 129.9326 124.5622 107.0277 128.3117 129.5405 109.587 113.646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 3 1 18 1 3 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.6268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4111 182.5649 169.8047 181.8711 182.734 179.159 177.0357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 60.8503 -63.9842 177.5276 149.6898 12.7962 30.7536 -106.14 -88.0915 135.0149 0.2029 -24.5918 121.0013 112.7376 -101.6693 57.0031 -59.2035 114.9839 -60.6625 -95.7258 88.6277 -28.3944 119.0824 83.3537 -129.1695 -115.3141 31.0556 132.9179 -80.7125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00041 0.00075 0.00087 0.00097 0.00106 0.00129 0.00182 0.00308 0.00435 0.00457 0.01002 0.01049 0.01232 0.01464 0.01748 0.02043 0.02064 0.02293 0.02681 0.02876 0.03002 0.03086 0.03233 0.03366 0.03402 0.03833 0.04449 0.04620 0.04837 0.05024 0.06525 0.07362 0.08059 0.08865 0.09107 0.09650 0.09720 0.10369 0.10394 0.10621 0.13033 0.15486 0.18041 0.25588 0.28391 0.29477 0.30285 0.32555 0.36129 0.38300 0.40643 0.44373 0.44941 0.51096 0.51467 0.52737 0.53477 0.53867 0.53898 0.53965 0.53977 0.79822 Angle between quadratic step and forces= 76.59 degrees. 1 2 0.00057407 0.00000048 0.00000049 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62949 2.68188 2.61587 2.86509 3.31803 2.03272 1.82474 1.85987 2.57585 1.82065 1.83154 1.81960 1.81940 1.87050 1.95249 1.95101 2.80567 3.14745 2.80981 1.81916 1.82000 1.82996 1.92866 1.96843 1.86742 1.91147 1.88366 1.90171 1.99459 2.08652 1.99020 1.95979 2.66431 2.09140 2.13513 1.90746 1.86201 1.86330 1.89891 1.98165 1.91587 2.26775 2.17402 1.86799 2.23946 2.26091 1.91265 1.98350 3.16999 2.95678 3.18636 2.96365 3.17425 3.18931 3.12691 3.08986 1.06204 -1.11674 3.09844 2.61258 0.22334 0.53675 -1.85249 -1.53749 2.35645 0.00354 -0.42921 2.11187 1.96764 -1.77446 0.99489 -1.03330 2.00685 -1.05876 -1.67073 1.54685 -0.49558 2.07838 1.45480 -2.25443 -2.01261 0.54202 2.31985 -1.40870 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00024 -0.00006 -0.00000 0.00001 0.00005 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00008 0.00005 0.00013 -0.00016 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00026 -0.00004 -0.00001 0.00006 0.00027 0.00028 0.00030 0.00004 -0.00002 0.00003 -0.00001 -0.00016 -0.00004 -0.00010 0.00024 -0.00005 -0.00016 -0.00082 -0.00006 -0.00025 -0.00003 0.00005 -0.00008 0.00009 -0.00009 0.00005 0.00006 -0.00004 0.00047 0.00047 0.00046 -0.00026 -0.00029 -0.00025 -0.00028 -0.00025 -0.00029 -0.00052 -0.00033 0.00081 -0.00030 0.00084 0.00057 0.00058 -0.00118 -0.00207 -0.00009 -0.00098 0.00003 -0.00067 0.00006 -0.00065 0.00189 -0.00055 0.00189 -0.00055 -0.00000 -0.00000 -0.00000 0.00002 -0.00024 -0.00006 -0.00000 0.00001 0.00005 0.00000 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00008 0.00005 0.00013 -0.00016 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00026 -0.00004 -0.00001 0.00006 0.00027 0.00028 0.00030 0.00004 -0.00002 0.00003 -0.00001 -0.00016 -0.00004 -0.00010 0.00024 -0.00005 -0.00016 -0.00082 -0.00006 -0.00025 -0.00003 0.00005 -0.00008 0.00009 -0.00009 0.00005 0.00006 -0.00004 0.00047 0.00047 0.00046 -0.00026 -0.00029 -0.00025 -0.00028 -0.00025 -0.00029 -0.00052 -0.00033 0.00081 -0.00030 0.00084 0.00057 0.00058 -0.00118 -0.00207 -0.00009 -0.00098 0.00003 -0.00067 0.00006 -0.00065 0.00189 -0.00055 0.00189 -0.00055 2.62949 2.68188 2.61586 2.86511 3.31779 2.03266 1.82474 1.85988 2.57590 1.82065 1.83154 1.81961 1.81940 1.87048 1.95249 1.95109 2.80572 3.14757 2.80965 1.81917 1.82000 1.82997 1.92867 1.96843 1.86741 1.91147 1.88365 1.90173 1.99433 2.08647 1.99019 1.95985 2.66458 2.09167 2.13543 1.90750 1.86199 1.86333 1.89890 1.98149 1.91583 2.26765 2.17426 1.86794 2.23930 2.26009 1.91260 1.98325 3.16996 2.95684 3.18627 2.96374 3.17416 3.18936 3.12697 3.08982 1.06251 -1.11626 3.09890 2.61232 0.22304 0.53650 -1.85278 -1.53774 2.35617 0.00302 -0.42954 2.11268 1.96734 -1.77363 0.99546 -1.03272 2.00567 -1.06083 -1.67082 1.54586 -0.49554 2.07771 1.45485 -2.25508 -2.01072 0.54147 2.32174 -1.40925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002279 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.362085e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4274539725 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) -0.0198902067 0.000000 1.391466 0.000000 1.419191 2.309482 0.000000 1.384256 2.311731 2.289768 0.000000 1.516140 2.338407 2.374303 2.361909 0.000000 2.673281 3.022874 1.755826 3.035033 4.007091 0.000000 2.250402 3.288663 2.587400 2.956318 1.075671 4.326284 0.000000 6.388431 7.479316 6.584686 6.561144 5.146856 8.209021 4.260393 0.000000 3.074016 3.621498 3.402949 1.973616 4.308017 3.073970 4.803854 8.128420 0.000000 4.567049 3.558931 4.550047 5.105627 5.800287 3.672671 6.589710 10.846710 5.086165 0.000000 3.466719 4.580418 3.397243 4.038096 2.438241 5.073347 1.363079 3.287087 5.707029 7.703161 0.000000 3.756478 4.910039 3.306999 4.347514 3.041513 4.838851 2.022492 3.734433 5.813905 7.734815 0.962787 0.000000 3.321997 3.425133 2.668615 3.453027 4.767588 0.984201 5.193221 9.093243 2.971758 3.250119 6.005189 5.798681 0.000000 3.343340 3.590668 2.971336 3.049477 4.819586 1.618678 5.272685 9.019083 2.071992 3.790457 6.113589 5.979042 1.033215 0.000000 4.185743 5.340767 4.245258 4.527156 3.082992 5.883549 2.069056 2.350101 6.150419 8.576402 0.989827 1.592586 6.787251 6.791782 0.000000 3.363360 3.037126 2.980863 3.659358 4.816047 1.618814 5.407307 9.506916 3.361743 2.227310 6.368136 6.263888 1.032428 1.679569 7.192155 0.000000 3.646223 4.041090 3.703473 2.776974 5.011474 2.883271 5.492744 8.915523 0.969211 4.782010 6.357206 6.353176 2.506830 1.484698 6.866067 2.963303 0.000000 4.520792 4.985195 4.538449 3.527613 5.815333 3.679601 6.225455 9.371548 1.580288 5.587002 6.996616 6.960155 3.253040 2.228426 7.424424 3.785038 0.962660 0.000000 5.608938 6.770964 5.798635 5.692777 4.472202 7.378359 3.581803 0.963445 7.199309 10.112824 2.654713 3.114083 8.240072 8.121871 1.665558 8.686964 7.981274 8.419079 0.000000 5.950228 7.159147 6.201850 5.809564 4.933117 7.687453 4.130260 1.548945 7.154873 10.502502 3.348526 3.771743 8.492854 8.262147 2.385485 8.986647 7.959288 8.301893 0.963101 0.000000 3.699847 2.800133 3.733138 4.160199 5.015725 2.891061 5.802505 10.040007 4.157130 0.962891 6.928248 6.976664 2.508872 2.963253 7.770996 1.486887 3.913794 4.766285 9.276977 9.627597 0.000000 3.142021 2.014025 3.451051 3.744186 4.318302 3.092410 5.187090 9.430984 4.150148 1.577998 6.389790 6.548633 2.976277 3.351897 7.217608 2.074509 4.132739 5.048256 8.704928 9.083438 0.968372 0.000000 2.103192 2.371474 2.961022 3.112922 0.965610 4.531764 1.696268 5.472994 5.037946 5.771262 2.926657 3.575922 5.262143 5.419187 3.577214 5.144865 5.705848 6.557719 4.929320 5.480934 5.092345 4.288258 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:-.0679,-.4477,.3874;-.9814,-1.3984,.8321;-.2098,-.2369,-1.0089;-.1856,.7609,1.0519;1.3167,-1.0134,.6356;-1.7899,.3567,-1.4925;2.1266,-.7393,-.0171;6.2747,.2311,.0357;-1.562,2.1733,.9767;-4.3549,-1.9183,-.1756;3.1767,-.4415,-.8335;3.0142,-.1656,-1.7415;-2.71,.6489,-1.3014;-2.6394,1.4311,-.63;3.9983,-.0014,-.5001;-3.1844,-.1436,-.8401;-2.3664,2.3814,.4776;-2.5577,3.3224,.5457;5.418,.6717,.0524;5.5463,1.5212,.4877;-3.6503,-1.2839,-.0073;-2.9427,-1.7109,.4973;1.3239,-1.9543,.8529; 1.4600985 0.3686700 0.3387926 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= 1.64D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901921099132 -783.901921099 1 7.815316343980e+02 -3.165580833191e+03 9.407397139277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.76D+01 1.16D+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= 1.81D+00 1.82D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-02 1.25D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.41D-05 9.07D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.54D-08 2.33D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 5.30D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 4.13D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.536 2.548 62.182 -0.189 0.118 55.361 75.061 2.372 74.257 0.376 -0.098 68.218 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2782.900S Wed Jun 28 10:08:56 2023 -24.79584 -24.79055 -24.78523 -19.34015 -19.32499 -19.29318 -19.29217 -19.28862 -19.27986 -7.01506 -1.35121 -1.30797 -1.30390 -1.24611 -1.22177 -1.18246 -1.17934 -1.17807 -1.16403 -0.75113 -0.74892 -0.74310 -0.73572 -0.70757 -0.70676 -0.70597 -0.68982 -0.67894 -0.65406 -0.64521 -0.60348 -0.59077 -0.56833 -0.56486 -0.55594 -0.55309 -0.54190 -0.53965 -0.53300 -0.52669 -0.51453 -0.50852 -0.48990 -0.48780 -0.48427 -0.47156 -0.13557 -0.11919 -0.10580 -0.09518 -0.08382 -0.05948 -0.04829 -0.03607 -0.02343 -0.01736 -0.00477 -0.00314 0.00637 0.00981 0.01188 0.01655 0.02697 0.03721 0.04191 0.05128 0.05303 0.05679 0.06044 0.06907 0.07513 0.08119 0.08245 0.09042 0.09696 0.10552 0.11368 0.12091 0.12474 0.12685 0.13234 0.14264 0.14806 0.15675 0.16025 0.16361 0.17699 0.18263 0.19129 0.20082 0.21175 0.22020 0.22949 0.23666 0.24832 0.25035 0.28375 0.29761 0.32997 0.34923 0.35608 0.35684 0.36270 0.36964 0.37295 0.38233 0.39430 0.39831 0.40210 0.41275 0.43466 0.43682 0.44734 0.45810 0.46847 0.47823 0.48740 0.50347 0.53191 0.62660 0.75981 0.76729 0.78619 0.80760 0.81878 0.82330 0.82669 0.83628 0.84058 0.86143 0.86627 0.86980 0.88683 0.88749 0.89832 0.91084 0.91841 0.93928 0.95492 1.00879 1.06068 1.08492 1.11367 1.12240 1.13215 1.13647 1.14955 1.15973 1.17891 1.19766 1.20338 1.21720 1.23239 1.24267 1.25575 1.26568 1.27913 1.28475 1.28905 1.30827 1.31029 1.32344 1.33188 1.35871 1.36852 1.37346 1.39078 1.39685 1.41021 1.42219 1.43056 1.47615 1.48369 1.49256 1.54652 1.56526 1.58318 1.59862 1.65579 1.72087 1.72587 1.73828 1.79266 1.80429 1.84206 1.86148 1.86774 1.87478 1.89506 1.92351 1.93696 1.96641 1.99808 2.02129 2.09133 2.10059 2.11853 2.13037 2.15955 2.17013 2.20043 2.21286 2.25410 2.26538 2.32495 2.33433 2.34710 2.42587 2.44805 2.50302 2.51891 2.54793 2.58727 2.60319 2.66987 2.71079 2.92245 2.96624 2.97976 2.98158 2.98622 2.99329 3.01314 3.02997 3.07064 3.07526 3.08968 3.12731 3.14203 3.16501 3.18860 3.19362 3.31227 3.45735 3.54348 3.55440 3.57085 3.58271 3.61301 3.62887 3.64863 3.65332 3.66121 3.67137 3.68413 3.69527 3.70469 3.71792 3.73035 3.75366 3.76045 3.76525 3.77477 3.82511 3.84157 3.95388 4.10177 4.11836 4.23832 4.50180 4.52166 4.78856 4.79103 4.79989 4.81881 4.88513 4.94017 5.13496 5.14597 5.20700 5.22290 5.33357 5.47796 5.48221 5.49941 5.52684 5.54175 5.64632 5.74081 6.15872 6.16369 6.25291 6.25627 6.32207 6.35415 6.41822 6.46116 6.48007 14.39535 49.69820 49.70777 49.74172 49.74444 49.74768 49.77904 66.68260 66.69862 66.70493 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 1.074505 -0.463393 -0.446780 -0.370703 -0.751069 0.339699 0.609655 0.313675 0.342077 0.345978 -0.728934 0.310651 -0.480156 0.466434 0.505590 0.468826 -0.634490 0.346669 -0.626986 0.316654 -0.625541 0.338490 0.349149 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 1.074505 -0.463393 -0.446780 -0.370703 0.207735 0.087307 0.794802 0.054255 0.003343 0.058928 1.00000 1.18036485e+00 3.41607300e-01 -3.58626528e-01 7.05359670e+01 2.54758228e+00 6.21816685e+01 -1.88669059e-01 1.17898691e-01 5.53612677e+01 -2.4304 0.0003 0.0009 0.0009 1.1455 5.3685 10.9133 19.4027 32.2713 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) 0 1-A -783.9019211 9.011E-10 3.047E-6 0.1721341 0.192264 -783.7096571 -783.7087129 -783.7818354 33.5876585,-17.4263275,-16.161331,-3.9794941,-4.3350898,9.1685876 C01 [X(B1F3H13O6)] 1.2146199 0.3134881 -0.2549382 2.0910324 -0.0705059 -0.1207372 -0.2368431 1.8175805 0.1674245 -0.12238 0.0790315 1.8421405 -1.0560971 -0.2177656 -0.0015448 -0.234124 -0.6485711 -0.05778 -0.0314716 -0.0515773 -0.4441191 -0.6985344 0.1741912 0.0471856 0.2752503 -0.8942955 0.1596605 0.0016051 0.2181276 -0.6099771 -0.5278779 0.0370775 -0.0136399 0.0840637 -0.5466084 -0.2318678 0.0353298 -0.2314271 -1.0207305 -1.4406443 0.0245461 0.3775032 -0.0433237 -0.765072 0.0252457 0.4326142 0.0582312 -0.6114832 0.6562482 -0.1997214 -0.1396848 -0.1789734 0.4377791 0.0111489 -0.1690986 0.0363597 0.3848233 1.383416 0.4519919 -0.4367848 0.6893747 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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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; 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 geom=checkguess=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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF45 gas 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 46 659.4274539725 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) -0.0198902067 0.000000 1.391466 0.000000 1.419191 2.309482 0.000000 1.384256 2.311731 2.289768 0.000000 1.516140 2.338407 2.374303 2.361909 0.000000 2.673281 3.022874 1.755826 3.035033 4.007091 0.000000 2.250402 3.288663 2.587400 2.956318 1.075671 4.326284 0.000000 6.388431 7.479316 6.584686 6.561144 5.146856 8.209021 4.260393 0.000000 3.074016 3.621498 3.402949 1.973616 4.308017 3.073970 4.803854 8.128420 0.000000 4.567049 3.558931 4.550047 5.105627 5.800287 3.672671 6.589710 10.846710 5.086165 0.000000 3.466719 4.580418 3.397243 4.038096 2.438241 5.073347 1.363079 3.287087 5.707029 7.703161 0.000000 3.756478 4.910039 3.306999 4.347514 3.041513 4.838851 2.022492 3.734433 5.813905 7.734815 0.962787 0.000000 3.321997 3.425133 2.668615 3.453027 4.767588 0.984201 5.193221 9.093243 2.971758 3.250119 6.005189 5.798681 0.000000 3.343340 3.590668 2.971336 3.049477 4.819586 1.618678 5.272685 9.019083 2.071992 3.790457 6.113589 5.979042 1.033215 0.000000 4.185743 5.340767 4.245258 4.527156 3.082992 5.883549 2.069056 2.350101 6.150419 8.576402 0.989827 1.592586 6.787251 6.791782 0.000000 3.363360 3.037126 2.980863 3.659358 4.816047 1.618814 5.407307 9.506916 3.361743 2.227310 6.368136 6.263888 1.032428 1.679569 7.192155 0.000000 3.646223 4.041090 3.703473 2.776974 5.011474 2.883271 5.492744 8.915523 0.969211 4.782010 6.357206 6.353176 2.506830 1.484698 6.866067 2.963303 0.000000 4.520792 4.985195 4.538449 3.527613 5.815333 3.679601 6.225455 9.371548 1.580288 5.587002 6.996616 6.960155 3.253040 2.228426 7.424424 3.785038 0.962660 0.000000 5.608938 6.770964 5.798635 5.692777 4.472202 7.378359 3.581803 0.963445 7.199309 10.112824 2.654713 3.114083 8.240072 8.121871 1.665558 8.686964 7.981274 8.419079 0.000000 5.950228 7.159147 6.201850 5.809564 4.933117 7.687453 4.130260 1.548945 7.154873 10.502502 3.348526 3.771743 8.492854 8.262147 2.385485 8.986647 7.959288 8.301893 0.963101 0.000000 3.699847 2.800133 3.733138 4.160199 5.015725 2.891061 5.802505 10.040007 4.157130 0.962891 6.928248 6.976664 2.508872 2.963253 7.770996 1.486887 3.913794 4.766285 9.276977 9.627597 0.000000 3.142021 2.014025 3.451051 3.744186 4.318302 3.092410 5.187090 9.430984 4.150148 1.577998 6.389790 6.548633 2.976277 3.351897 7.217608 2.074509 4.132739 5.048256 8.704928 9.083438 0.968372 0.000000 2.103192 2.371474 2.961022 3.112922 0.965610 4.531764 1.696268 5.472994 5.037946 5.771262 2.926657 3.575922 5.262143 5.419187 3.577214 5.144865 5.705848 6.557719 4.929320 5.480934 5.092345 4.288258 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:-.0679,-.4477,.3874;-.9814,-1.3984,.8321;-.2098,-.2369,-1.0089;-.1856,.7609,1.0519;1.3167,-1.0134,.6356;-1.7899,.3567,-1.4925;2.1266,-.7393,-.0171;6.2747,.2311,.0357;-1.562,2.1733,.9767;-4.3549,-1.9183,-.1756;3.1767,-.4415,-.8335;3.0142,-.1656,-1.7415;-2.71,.6489,-1.3014;-2.6394,1.4311,-.63;3.9983,-.0014,-.5001;-3.1844,-.1436,-.8401;-2.3664,2.3814,.4776;-2.5577,3.3224,.5457;5.418,.6717,.0524;5.5463,1.5212,.4877;-3.6503,-1.2839,-.0073;-2.9427,-1.7109,.4973;1.3239,-1.9543,.8529; 1.4600985 0.3686700 0.3387926 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= 1.64D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901921099137 -783.901921099 1 7.815316370050e+02 -3.165580834729e+03 9.407397128591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT32.100S Wed Jun 28 10:09:00 2023 -24.79584 -24.79055 -24.78523 -19.34015 -19.32499 -19.29318 -19.29217 -19.28862 -19.27986 -7.01506 -1.35121 -1.30797 -1.30390 -1.24611 -1.22177 -1.18246 -1.17934 -1.17807 -1.16403 -0.75113 -0.74892 -0.74310 -0.73572 -0.70757 -0.70676 -0.70597 -0.68982 -0.67894 -0.65406 -0.64521 -0.60348 -0.59077 -0.56833 -0.56486 -0.55594 -0.55309 -0.54190 -0.53965 -0.53300 -0.52669 -0.51453 -0.50852 -0.48990 -0.48780 -0.48427 -0.47156 -0.13557 -0.11919 -0.10580 -0.09518 -0.08382 -0.05948 -0.04829 -0.03607 -0.02343 -0.01736 -0.00477 -0.00314 0.00637 0.00981 0.01188 0.01655 0.02697 0.03721 0.04191 0.05128 0.05303 0.05679 0.06044 0.06907 0.07513 0.08119 0.08245 0.09042 0.09696 0.10552 0.11368 0.12091 0.12474 0.12685 0.13234 0.14264 0.14806 0.15675 0.16025 0.16361 0.17699 0.18263 0.19129 0.20082 0.21175 0.22020 0.22949 0.23666 0.24832 0.25035 0.28375 0.29761 0.32997 0.34923 0.35608 0.35684 0.36270 0.36964 0.37295 0.38233 0.39430 0.39831 0.40210 0.41275 0.43466 0.43682 0.44734 0.45810 0.46847 0.47823 0.48740 0.50347 0.53191 0.62660 0.75981 0.76729 0.78619 0.80760 0.81878 0.82330 0.82669 0.83628 0.84058 0.86143 0.86627 0.86980 0.88683 0.88749 0.89832 0.91084 0.91841 0.93928 0.95492 1.00879 1.06068 1.08492 1.11367 1.12240 1.13215 1.13647 1.14955 1.15973 1.17891 1.19766 1.20338 1.21720 1.23239 1.24267 1.25575 1.26568 1.27913 1.28475 1.28905 1.30827 1.31029 1.32344 1.33188 1.35871 1.36852 1.37346 1.39078 1.39685 1.41021 1.42219 1.43056 1.47615 1.48369 1.49256 1.54652 1.56526 1.58318 1.59862 1.65579 1.72087 1.72587 1.73828 1.79266 1.80429 1.84206 1.86148 1.86774 1.87478 1.89506 1.92351 1.93696 1.96641 1.99808 2.02129 2.09133 2.10059 2.11853 2.13037 2.15955 2.17013 2.20043 2.21286 2.25410 2.26538 2.32495 2.33433 2.34710 2.42587 2.44805 2.50302 2.51891 2.54793 2.58727 2.60319 2.66987 2.71079 2.92245 2.96624 2.97976 2.98158 2.98622 2.99329 3.01314 3.02997 3.07064 3.07526 3.08968 3.12731 3.14203 3.16501 3.18860 3.19362 3.31227 3.45735 3.54348 3.55440 3.57085 3.58271 3.61301 3.62887 3.64863 3.65332 3.66121 3.67137 3.68413 3.69527 3.70469 3.71792 3.73035 3.75366 3.76045 3.76525 3.77477 3.82511 3.84157 3.95388 4.10177 4.11836 4.23832 4.50180 4.52166 4.78856 4.79103 4.79989 4.81881 4.88513 4.94017 5.13496 5.14597 5.20700 5.22290 5.33357 5.47796 5.48221 5.49941 5.52684 5.54175 5.64632 5.74081 6.15872 6.16369 6.25291 6.25627 6.32207 6.35415 6.41822 6.46116 6.48007 14.39535 49.69820 49.70777 49.74172 49.74444 49.74768 49.77904 66.68260 66.69862 66.70493 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 1.074505 -0.463393 -0.446780 -0.370703 -0.751069 0.339699 0.609655 0.313675 0.342077 0.345978 -0.728934 0.310651 -0.480156 0.466434 0.505590 0.468826 -0.634490 0.346669 -0.626986 0.316654 -0.625541 0.338490 0.349149 1.00000 3.0002 0.8683 -0.9115 3.2536 23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765 45.5422 -10.6990 -34.8432 6.1869 2.2760 1.1765 236.7911 33.8172 -8.9975 -38.9984 13.3326 1.6176 10.1746 0.8655 19.5255 -2.1547 -180.5194 -274.2767 -249.1780 418.6462 136.3101 -51.7136 27.5273 -30.6128 3.4095 -259.1111 -488.3824 -121.9382 55.5259 5.2181 2.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF45 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019211 RMSD=9.492e-10 Dipole=1.2146201,0.313488,-0.254938 Quadrupole=33.5876606,-17.4263284,-16.1613322,-3.9794942,-4.3350877,9.1685875 PG=C01 [X(B1F3H13O6)] 0 -0.1653989418 -0.5410572971 -0.0419833651 0 -1.2677964267 -1.376667915 -0.1924911087 0 -0.3006952058 0.6121971882 -0.8579505165 0 0.0403723203 -0.1565424303 1.2717793721 0 1.0461016359 -1.3145080652 -0.5243940027 0 -1.7031722208 1.6003986005 -0.4845341734 0 1.8748321381 -0.784707562 -0.9598074353 0 6.1334007939 -0.7696855688 -1.0835706976 0 -0.9495092413 1.0794678156 2.4497317366 0 -4.6992708164 -0.5210509392 -0.591107768 0 2.9363369372 -0.1587861492 -1.5423990396 0 2.8143627262 0.6977007323 -1.9649048924 0 -2.5162130348 1.8050064871 0.0309761491 0 -2.2322355337 1.8615175295 1.0227905947 0 3.8519841208 -0.2123753676 -1.1702766874 0 -3.1537627671 1.0016084508 -0.087297685 0 -1.6954937263 1.6960001324 2.3971410143 0 -1.6476902701 2.3275942452 3.1220668118 0 5.4120784151 -0.3487825968 -0.6031938635 0 5.7600313025 -0.0875330338 0.2560158838 0 -3.8551730006 -0.3061140918 -0.1806697473 0 -3.2564059321 -1.0636611026 -0.2537753155 0 0.8301227794 -2.1201061787 -1.010981043 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 geom=checkguess=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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF45 gas 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 46 659.4274539725 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) -0.0198902067 0.000000 1.391466 0.000000 1.419191 2.309482 0.000000 1.384256 2.311731 2.289768 0.000000 1.516140 2.338407 2.374303 2.361909 0.000000 2.673281 3.022874 1.755826 3.035033 4.007091 0.000000 2.250402 3.288663 2.587400 2.956318 1.075671 4.326284 0.000000 6.388431 7.479316 6.584686 6.561144 5.146856 8.209021 4.260393 0.000000 3.074016 3.621498 3.402949 1.973616 4.308017 3.073970 4.803854 8.128420 0.000000 4.567049 3.558931 4.550047 5.105627 5.800287 3.672671 6.589710 10.846710 5.086165 0.000000 3.466719 4.580418 3.397243 4.038096 2.438241 5.073347 1.363079 3.287087 5.707029 7.703161 0.000000 3.756478 4.910039 3.306999 4.347514 3.041513 4.838851 2.022492 3.734433 5.813905 7.734815 0.962787 0.000000 3.321997 3.425133 2.668615 3.453027 4.767588 0.984201 5.193221 9.093243 2.971758 3.250119 6.005189 5.798681 0.000000 3.343340 3.590668 2.971336 3.049477 4.819586 1.618678 5.272685 9.019083 2.071992 3.790457 6.113589 5.979042 1.033215 0.000000 4.185743 5.340767 4.245258 4.527156 3.082992 5.883549 2.069056 2.350101 6.150419 8.576402 0.989827 1.592586 6.787251 6.791782 0.000000 3.363360 3.037126 2.980863 3.659358 4.816047 1.618814 5.407307 9.506916 3.361743 2.227310 6.368136 6.263888 1.032428 1.679569 7.192155 0.000000 3.646223 4.041090 3.703473 2.776974 5.011474 2.883271 5.492744 8.915523 0.969211 4.782010 6.357206 6.353176 2.506830 1.484698 6.866067 2.963303 0.000000 4.520792 4.985195 4.538449 3.527613 5.815333 3.679601 6.225455 9.371548 1.580288 5.587002 6.996616 6.960155 3.253040 2.228426 7.424424 3.785038 0.962660 0.000000 5.608938 6.770964 5.798635 5.692777 4.472202 7.378359 3.581803 0.963445 7.199309 10.112824 2.654713 3.114083 8.240072 8.121871 1.665558 8.686964 7.981274 8.419079 0.000000 5.950228 7.159147 6.201850 5.809564 4.933117 7.687453 4.130260 1.548945 7.154873 10.502502 3.348526 3.771743 8.492854 8.262147 2.385485 8.986647 7.959288 8.301893 0.963101 0.000000 3.699847 2.800133 3.733138 4.160199 5.015725 2.891061 5.802505 10.040007 4.157130 0.962891 6.928248 6.976664 2.508872 2.963253 7.770996 1.486887 3.913794 4.766285 9.276977 9.627597 0.000000 3.142021 2.014025 3.451051 3.744186 4.318302 3.092410 5.187090 9.430984 4.150148 1.577998 6.389790 6.548633 2.976277 3.351897 7.217608 2.074509 4.132739 5.048256 8.704928 9.083438 0.968372 0.000000 2.103192 2.371474 2.961022 3.112922 0.965610 4.531764 1.696268 5.472994 5.037946 5.771262 2.926657 3.575922 5.262143 5.419187 3.577214 5.144865 5.705848 6.557719 4.929320 5.480934 5.092345 4.288258 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:-.0679,-.4477,.3874;-.9814,-1.3984,.8321;-.2098,-.2369,-1.0089;-.1856,.7609,1.0519;1.3167,-1.0134,.6356;-1.7899,.3567,-1.4925;2.1266,-.7393,-.0171;6.2747,.2311,.0357;-1.562,2.1733,.9767;-4.3549,-1.9183,-.1756;3.1767,-.4415,-.8335;3.0142,-.1656,-1.7415;-2.71,.6489,-1.3014;-2.6394,1.4311,-.63;3.9983,-.0014,-.5001;-3.1844,-.1436,-.8401;-2.3664,2.3814,.4776;-2.5577,3.3224,.5457;5.418,.6717,.0524;5.5463,1.5212,.4877;-3.6503,-1.2839,-.0073;-2.9427,-1.7109,.4973;1.3239,-1.9543,.8529; 1.4600985 0.3686700 0.3387926 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= 1.64D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901921099137 -783.901921099 1 7.815316370050e+02 -3.165580834729e+03 9.407397128591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT881S Wed Jun 28 10:11:06 2023 -24.79584 -24.79055 -24.78523 -19.34015 -19.32499 -19.29318 -19.29217 -19.28862 -19.27986 -7.01506 -1.35121 -1.30797 -1.30390 -1.24611 -1.22177 -1.18246 -1.17934 -1.17807 -1.16403 -0.75113 -0.74892 -0.74310 -0.73572 -0.70757 -0.70676 -0.70597 -0.68982 -0.67894 -0.65406 -0.64521 -0.60348 -0.59077 -0.56833 -0.56486 -0.55594 -0.55309 -0.54190 -0.53965 -0.53300 -0.52669 -0.51453 -0.50852 -0.48990 -0.48780 -0.48427 -0.47156 -0.13557 -0.11919 -0.10580 -0.09518 -0.08382 -0.05948 -0.04829 -0.03607 -0.02343 -0.01736 -0.00477 -0.00314 0.00637 0.00981 0.01188 0.01655 0.02697 0.03721 0.04191 0.05128 0.05303 0.05679 0.06044 0.06907 0.07513 0.08119 0.08245 0.09042 0.09696 0.10552 0.11368 0.12091 0.12474 0.12685 0.13234 0.14264 0.14806 0.15675 0.16025 0.16361 0.17699 0.18263 0.19129 0.20082 0.21175 0.22020 0.22949 0.23666 0.24832 0.25035 0.28375 0.29761 0.32997 0.34923 0.35608 0.35684 0.36270 0.36964 0.37295 0.38233 0.39430 0.39831 0.40210 0.41275 0.43466 0.43682 0.44734 0.45810 0.46847 0.47823 0.48740 0.50347 0.53191 0.62660 0.75981 0.76729 0.78619 0.80760 0.81878 0.82330 0.82669 0.83628 0.84058 0.86143 0.86627 0.86980 0.88683 0.88749 0.89832 0.91084 0.91841 0.93928 0.95492 1.00879 1.06068 1.08492 1.11367 1.12240 1.13215 1.13647 1.14955 1.15973 1.17891 1.19766 1.20338 1.21720 1.23239 1.24267 1.25575 1.26568 1.27913 1.28475 1.28905 1.30827 1.31029 1.32344 1.33188 1.35871 1.36852 1.37346 1.39078 1.39685 1.41021 1.42219 1.43056 1.47615 1.48369 1.49256 1.54652 1.56526 1.58318 1.59862 1.65579 1.72087 1.72587 1.73828 1.79266 1.80429 1.84206 1.86148 1.86774 1.87478 1.89506 1.92351 1.93696 1.96641 1.99808 2.02129 2.09133 2.10059 2.11853 2.13037 2.15955 2.17013 2.20043 2.21286 2.25410 2.26538 2.32495 2.33433 2.34710 2.42587 2.44805 2.50302 2.51891 2.54793 2.58727 2.60319 2.66987 2.71079 2.92245 2.96624 2.97976 2.98158 2.98622 2.99329 3.01314 3.02997 3.07064 3.07526 3.08968 3.12731 3.14203 3.16501 3.18860 3.19362 3.31227 3.45735 3.54348 3.55440 3.57085 3.58271 3.61301 3.62887 3.64863 3.65332 3.66121 3.67137 3.68413 3.69527 3.70469 3.71792 3.73035 3.75366 3.76045 3.76525 3.77477 3.82511 3.84157 3.95388 4.10177 4.11836 4.23832 4.50180 4.52166 4.78856 4.79103 4.79989 4.81881 4.88513 4.94017 5.13496 5.14597 5.20700 5.22290 5.33357 5.47796 5.48221 5.49941 5.52684 5.54175 5.64632 5.74081 6.15872 6.16369 6.25291 6.25627 6.32207 6.35415 6.41822 6.46116 6.48007 14.39535 49.69820 49.70777 49.74172 49.74444 49.74768 49.77904 66.68260 66.69862 66.70493 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 1.074505 -0.463393 -0.446780 -0.370703 -0.751069 0.339699 0.609655 0.313675 0.342077 0.345978 -0.728934 0.310651 -0.480156 0.466434 0.505590 0.468826 -0.634490 0.346669 -0.626986 0.316654 -0.625541 0.338490 0.349149 1.00000 3.0002 0.8683 -0.9115 3.2536 23.7754 -32.4657 -56.6099 6.1869 2.2760 1.1765 45.5422 -10.6990 -34.8432 6.1869 2.2760 1.1765 236.7911 33.8172 -8.9975 -38.9984 13.3326 1.6176 10.1746 0.8655 19.5255 -2.1547 -180.5194 -274.2767 -249.1780 418.6462 136.3101 -51.7136 27.5273 -30.6128 3.4095 -259.1111 -488.3824 -121.9382 55.5259 5.2181 2.5023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF45 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019211 RMSD=9.493e-10 Dipole=1.2146201,0.313488,-0.254938 Quadrupole=33.5876606,-17.4263284,-16.1613322,-3.9794942,-4.3350877,9.1685875 PG=C01 [X(B1F3H13O6)] 0 -0.1653989418 -0.5410572971 -0.0419833651 0 -1.2677964267 -1.376667915 -0.1924911087 0 -0.3006952058 0.6121971882 -0.8579505165 0 0.0403723203 -0.1565424303 1.2717793721 0 1.0461016359 -1.3145080652 -0.5243940027 0 -1.7031722208 1.6003986005 -0.4845341734 0 1.8748321381 -0.784707562 -0.9598074353 0 6.1334007939 -0.7696855688 -1.0835706976 0 -0.9495092413 1.0794678156 2.4497317366 0 -4.6992708164 -0.5210509392 -0.591107768 0 2.9363369372 -0.1587861492 -1.5423990396 0 2.8143627262 0.6977007323 -1.9649048924 0 -2.5162130348 1.8050064871 0.0309761491 0 -2.2322355337 1.8615175295 1.0227905947 0 3.8519841208 -0.2123753676 -1.1702766874 0 -3.1537627671 1.0016084508 -0.087297685 0 -1.6954937263 1.6960001324 2.3971410143 0 -1.6476902701 2.3275942452 3.1220668118 0 5.4120784151 -0.3487825968 -0.6031938635 0 5.7600313025 -0.0875330338 0.2560158838 0 -3.8551730006 -0.3061140918 -0.1806697473 0 -3.2564059321 -1.0636611026 -0.2537753155 0 0.8301227794 -2.1201061787 -1.010981043 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 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:-.1654,-.5411,-.042;-1.2678,-1.3767,-.1925;-.3007,.6122,-.858;.0404,-.1565,1.2718;1.0461,-1.3145,-.5244;-1.7032,1.6004,-.4845;1.8748,-.7847,-.9598;6.1334,-.7697,-1.0836;-.9495,1.0795,2.4497;-4.6993,-.5211,-.5911;2.9363,-.1588,-1.5424;2.8144,.6977,-1.9649;-2.5162,1.805,.031;-2.2322,1.8615,1.0228;3.852,-.2124,-1.1703;-3.1538,1.0016,-.0873;-1.6955,1.696,2.3971;-1.6477,2.3276,3.1221;5.4121,-.3488,-.6032;5.76,-.0875,.256;-3.8552,-.3061,-.1807;-3.2564,-1.0637,-.2538;.8301,-2.1201,-1.011; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF45 gas 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 46 659.4274539725 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) -0.0198902067 0.000000 1.391466 0.000000 1.419191 2.309482 0.000000 1.384256 2.311731 2.289768 0.000000 1.516140 2.338407 2.374303 2.361909 0.000000 2.673281 3.022874 1.755826 3.035033 4.007091 0.000000 2.250402 3.288663 2.587400 2.956318 1.075671 4.326284 0.000000 6.388431 7.479316 6.584686 6.561144 5.146856 8.209021 4.260393 0.000000 3.074016 3.621498 3.402949 1.973616 4.308017 3.073970 4.803854 8.128420 0.000000 4.567049 3.558931 4.550047 5.105627 5.800287 3.672671 6.589710 10.846710 5.086165 0.000000 3.466719 4.580418 3.397243 4.038096 2.438241 5.073347 1.363079 3.287087 5.707029 7.703161 0.000000 3.756478 4.910039 3.306999 4.347514 3.041513 4.838851 2.022492 3.734433 5.813905 7.734815 0.962787 0.000000 3.321997 3.425133 2.668615 3.453027 4.767588 0.984201 5.193221 9.093243 2.971758 3.250119 6.005189 5.798681 0.000000 3.343340 3.590668 2.971336 3.049477 4.819586 1.618678 5.272685 9.019083 2.071992 3.790457 6.113589 5.979042 1.033215 0.000000 4.185743 5.340767 4.245258 4.527156 3.082992 5.883549 2.069056 2.350101 6.150419 8.576402 0.989827 1.592586 6.787251 6.791782 0.000000 3.363360 3.037126 2.980863 3.659358 4.816047 1.618814 5.407307 9.506916 3.361743 2.227310 6.368136 6.263888 1.032428 1.679569 7.192155 0.000000 3.646223 4.041090 3.703473 2.776974 5.011474 2.883271 5.492744 8.915523 0.969211 4.782010 6.357206 6.353176 2.506830 1.484698 6.866067 2.963303 0.000000 4.520792 4.985195 4.538449 3.527613 5.815333 3.679601 6.225455 9.371548 1.580288 5.587002 6.996616 6.960155 3.253040 2.228426 7.424424 3.785038 0.962660 0.000000 5.608938 6.770964 5.798635 5.692777 4.472202 7.378359 3.581803 0.963445 7.199309 10.112824 2.654713 3.114083 8.240072 8.121871 1.665558 8.686964 7.981274 8.419079 0.000000 5.950228 7.159147 6.201850 5.809564 4.933117 7.687453 4.130260 1.548945 7.154873 10.502502 3.348526 3.771743 8.492854 8.262147 2.385485 8.986647 7.959288 8.301893 0.963101 0.000000 3.699847 2.800133 3.733138 4.160199 5.015725 2.891061 5.802505 10.040007 4.157130 0.962891 6.928248 6.976664 2.508872 2.963253 7.770996 1.486887 3.913794 4.766285 9.276977 9.627597 0.000000 3.142021 2.014025 3.451051 3.744186 4.318302 3.092410 5.187090 9.430984 4.150148 1.577998 6.389790 6.548633 2.976277 3.351897 7.217608 2.074509 4.132739 5.048256 8.704928 9.083438 0.968372 0.000000 2.103192 2.371474 2.961022 3.112922 0.965610 4.531764 1.696268 5.472994 5.037946 5.771262 2.926657 3.575922 5.262143 5.419187 3.577214 5.144865 5.705848 6.557719 4.929320 5.480934 5.092345 4.288258 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:-.0679,-.4477,.3874;-.9814,-1.3984,.8321;-.2098,-.2369,-1.0089;-.1856,.7609,1.0519;1.3167,-1.0134,.6356;-1.7899,.3567,-1.4925;2.1266,-.7393,-.0171;6.2747,.2311,.0357;-1.562,2.1733,.9767;-4.3549,-1.9183,-.1756;3.1767,-.4415,-.8335;3.0142,-.1656,-1.7415;-2.71,.6489,-1.3014;-2.6394,1.4311,-.63;3.9983,-.0014,-.5001;-3.1844,-.1436,-.8401;-2.3664,2.3814,.4776;-2.5577,3.3224,.5457;5.418,.6717,.0524;5.5463,1.5212,.4877;-3.6503,-1.2839,-.0073;-2.9427,-1.7109,.4973;1.3239,-1.9543,.8529; 1.4600985 0.3686700 0.3387926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.52D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907432465962 -783.925534497772 -0.018102031810 -783.943789269463 -0.018254771691 -783.943990821271 -0.000201551808 -783.944002561357 -0.000011740086 -783.944003494548 -0.000000933191 -783.944003539993 -0.000000045446 -783.944003547467 -0.000000007474 -783.944003547560 -0.000000000093 -783.944003548 9 7.814096004811e+02 -3.165711841753e+03 9.409506739585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT871.500S Wed Jun 28 10:12:55 2023 -24.79306 -24.78777 -24.78289 -19.33919 -19.32318 -19.29251 -19.29140 -19.28852 -19.27920 -7.00388 -1.34641 -1.30386 -1.30009 -1.24411 -1.21944 -1.18082 -1.17823 -1.17636 -1.16257 -0.74821 -0.74622 -0.74126 -0.73325 -0.70572 -0.70546 -0.70425 -0.68814 -0.67526 -0.65048 -0.64155 -0.60262 -0.58959 -0.56665 -0.56312 -0.55443 -0.55194 -0.54141 -0.53863 -0.53206 -0.52562 -0.51340 -0.50798 -0.49023 -0.48861 -0.48446 -0.47207 -0.13564 -0.11930 -0.10573 -0.09583 -0.08426 -0.06032 -0.04905 -0.03730 -0.02505 -0.01839 -0.00612 -0.00597 0.00528 0.00763 0.01074 0.01474 0.02618 0.03426 0.03718 0.04905 0.04988 0.05182 0.05922 0.06588 0.07314 0.07812 0.08079 0.08534 0.08921 0.09966 0.10549 0.11567 0.11829 0.11996 0.12512 0.13919 0.14007 0.14887 0.15473 0.15871 0.16807 0.17759 0.18780 0.19188 0.19613 0.20971 0.22001 0.22580 0.23477 0.24338 0.25786 0.27458 0.29254 0.30158 0.31168 0.31684 0.33692 0.34709 0.34926 0.35318 0.36008 0.36527 0.37414 0.37692 0.38420 0.40011 0.40208 0.40723 0.41469 0.42191 0.44071 0.44755 0.45943 0.47258 0.48353 0.48907 0.49524 0.50829 0.51811 0.53827 0.54531 0.55685 0.56742 0.58120 0.58481 0.59363 0.60237 0.61584 0.62298 0.65599 0.65990 0.66702 0.67721 0.69553 0.70310 0.71190 0.72292 0.72866 0.74127 0.75324 0.77074 0.78667 0.79688 0.81322 0.81900 0.83090 0.83738 0.85002 0.85564 0.87439 0.88071 0.88760 0.90581 0.91153 0.91771 0.92905 0.93092 0.94894 0.95504 0.96554 0.97153 0.98063 0.99398 0.99879 1.01374 1.01819 1.02609 1.03335 1.04332 1.05602 1.05665 1.06574 1.07379 1.07897 1.09643 1.10338 1.11602 1.12111 1.12459 1.14362 1.14967 1.15810 1.16733 1.17189 1.19253 1.20113 1.20383 1.21565 1.22030 1.22727 1.23536 1.25102 1.26276 1.27562 1.28013 1.28565 1.29179 1.31145 1.33351 1.34913 1.36221 1.37300 1.37590 1.38966 1.39150 1.40613 1.41955 1.42771 1.43966 1.45154 1.46393 1.47547 1.48668 1.50022 1.52054 1.52740 1.54024 1.55511 1.56237 1.59033 1.61355 1.62937 1.64781 1.65763 1.66842 1.68442 1.70004 1.76967 1.78496 1.83103 1.83246 1.86225 1.88944 1.91428 1.98510 2.01560 2.07112 2.09037 2.10241 2.12090 2.13899 2.14554 2.18936 2.20099 2.34876 2.42468 2.43618 2.46570 2.52445 2.55345 2.56166 2.59486 2.61094 2.62456 2.63870 2.65811 2.66694 2.68542 2.70687 2.75555 2.81839 2.83264 2.84628 2.90476 2.90743 2.92446 2.98157 3.01100 3.02718 3.03758 3.04399 3.10610 3.11819 3.12203 3.13556 3.13848 3.16106 3.18749 3.19637 3.19872 3.20995 3.23219 3.24264 3.24591 3.25757 3.26488 3.27707 3.28581 3.29733 3.31685 3.34799 3.37172 3.38239 3.39977 3.41231 3.47415 3.55462 3.63037 3.63818 3.64282 3.65569 3.66829 3.78259 3.80690 3.81100 3.81921 3.85115 3.87327 3.89461 3.90809 3.91679 3.94690 3.97002 3.97501 4.03964 4.05833 4.10781 4.13512 4.14769 4.15405 4.16157 4.19849 4.21459 4.39751 4.42008 4.44300 4.46005 4.49089 4.49717 4.52094 4.52840 4.53773 4.57882 4.58708 4.60881 4.61236 4.61799 4.63136 4.63955 4.64409 4.66107 4.68940 4.74091 4.75105 4.77166 4.78170 4.82590 4.83561 4.84026 4.85133 4.86585 4.89012 4.90209 4.91489 4.92336 4.92960 4.96352 4.98788 5.00488 5.01481 5.03397 5.05353 5.07049 5.08729 5.09090 5.09551 5.10453 5.11896 5.12178 5.13488 5.14158 5.14823 5.20711 5.21402 5.23304 5.23563 5.27190 5.29538 5.30972 5.31469 5.32411 5.32548 5.34800 5.35082 5.38216 5.41026 5.43647 5.43722 5.44252 5.44399 5.48652 5.48902 5.56071 5.59061 5.61707 5.64527 5.65127 5.67652 5.68601 5.72982 5.73026 5.79359 6.03916 6.25719 6.25986 6.32119 6.40495 6.40964 6.43998 6.50444 6.50969 6.51252 6.51573 6.53582 6.54092 6.54699 6.57701 6.61556 6.62268 6.65696 6.67803 6.74285 6.74860 6.77264 6.79365 6.81965 6.85923 6.86741 6.87480 6.87806 6.89220 6.89975 6.90510 6.93429 6.97345 7.02022 7.03610 7.09401 7.21265 7.22344 7.28053 7.31617 7.33793 7.56358 7.88431 7.91192 14.18464 14.19029 14.19776 14.20297 14.21332 14.21951 14.22110 14.24554 14.25992 14.26861 14.27937 14.29239 14.30563 14.31519 14.33376 14.35237 14.35397 14.47061 14.53255 14.54233 14.54754 14.55325 14.60160 14.67841 14.78047 14.80746 14.88825 14.91019 14.91934 14.94918 15.87408 19.20024 19.21224 19.21547 19.22370 19.24741 19.25254 19.26733 19.27768 19.35311 19.36669 19.40471 19.42158 19.47718 19.48266 19.50755 49.81102 49.82816 49.87174 49.87581 49.90152 49.97364 66.84917 66.92717 66.95275 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 1.219745 -0.392596 -0.479920 -0.417830 -0.836616 0.334400 0.640823 0.253289 0.337410 0.280236 -0.651116 0.240156 -0.571566 0.534113 0.474580 0.536367 -0.577307 0.279850 -0.497936 0.254392 -0.573119 0.334581 0.278062 1.00000 2.8426 0.8622 -0.9333 3.1137 23.8014 -32.7208 -56.0621 5.5660 2.2692 1.1012 45.4619 -11.0603 -34.4017 5.5660 2.2692 1.1012 227.4236 33.2177 -9.2953 -38.2979 13.1620 0.5078 9.4518 0.9096 19.0790 -1.8717 -210.4591 -278.3557 -247.2947 401.3895 131.5349 -52.8201 26.6146 -28.8759 2.7697 -261.4978 -485.5487 -121.7732 54.4043 5.3557 1.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF45 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9440035 RMSD=6.405e-09 Dipole=1.153672,0.3271313,-0.2503383 Quadrupole=33.2953262,-17.2434937,-16.0518325,-4.305464,-4.6559149,8.9859312 PG=C01 [X(B1F3H13O6)] 0 -0.1653989418 -0.5410572971 -0.0419833651 0 -1.2677964267 -1.376667915 -0.1924911087 0 -0.3006952058 0.6121971882 -0.8579505165 0 0.0403723203 -0.1565424303 1.2717793721 0 1.0461016359 -1.3145080652 -0.5243940027 0 -1.7031722208 1.6003986005 -0.4845341734 0 1.8748321381 -0.784707562 -0.9598074353 0 6.1334007939 -0.7696855688 -1.0835706976 0 -0.9495092413 1.0794678156 2.4497317366 0 -4.6992708164 -0.5210509392 -0.591107768 0 2.9363369372 -0.1587861492 -1.5423990396 0 2.8143627262 0.6977007323 -1.9649048924 0 -2.5162130348 1.8050064871 0.0309761491 0 -2.2322355337 1.8615175295 1.0227905947 0 3.8519841208 -0.2123753676 -1.1702766874 0 -3.1537627671 1.0016084508 -0.087297685 0 -1.6954937263 1.6960001324 2.3971410143 0 -1.6476902701 2.3275942452 3.1220668118 0 5.4120784151 -0.3487825968 -0.6031938635 0 5.7600313025 -0.0875330338 0.2560158838 0 -3.8551730006 -0.3061140918 -0.1806697473 0 -3.2564059321 -1.0636611026 -0.2537753155 0 0.8301227794 -2.1201061787 -1.010981043