Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF36 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:.0161,-.2629,-.4134;-.7045,-1.0729,.4336;-.8461,.2495,-1.4135;.6435,.7697,.2584;1.0918,-1.0609,-1.0968;-2.2866,.8405,-.8588;2.1864,-.769,-1.0526;5.6614,-2.0502,.5918;-1.5915,3.6794,1.0643;-4.3843,-.7289,1.805;3.4021,-.4662,-.995;3.5384,.4803,-.881;-2.964,1.2089,-.2374;-2.4636,1.8777,.3678;3.9312,-.9426,-.2927;-3.3356,.4246,.3247;-1.6032,2.7311,1.2251;-.6876,2.4273,1.2231;4.823,-1.6457,.8286;4.4518,-2.1714,1.5413;-3.7551,-.7682,1.0794;-3.0316,-1.3463,1.3425;.8375,-1.5457,-1.8895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141277/Gau-4294.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141277/" 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/ CONF36 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 1.3758 1.4164 1.3825 1.5037 1.6529 1.1336 0.9634 0.9903 1.2542 0.9605 0.962 0.9612 0.963 1.0001 1.0315 1.034 1.4844 1.5959 1.4725 0.9647 0.9604 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 109.1995 112.2274 110.0022 110.4398 107.8523 107.0101 115.0163 122.4393 116.8841 114.6138 160.0105 112.3314 115.4718 108.0763 106.1118 107.7404 110.3106 118.5085 107.3713 111.5886 120.0041 106.8474 123.1349 122.7025 108.0618 114.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 1 10 1 18 1 10 1 -1 -1 -1 -1 -2 -2 -2 -2 180.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1518 181.7169 174.7673 179.0927 180.6844 182.2045 181.7232 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 46.2638 -77.6026 165.7806 -124.5525 84.3393 116.4409 -34.6674 -2.3885 -153.4967 20.8885 -28.277 96.2827 123.9634 -111.4769 39.1083 -79.0396 131.042 -10.8864 -102.3283 115.7434 99.7238 -24.7431 -145.888 89.6451 176.3339 42.2906 62.3475 -71.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.3652715136 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.00D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00051 0.00078 0.00123 0.00192 0.00211 0.00265 0.00346 0.00531 0.00777 0.01249 0.01395 0.01424 0.01560 0.01956 0.02712 0.03252 0.03627 0.04189 0.04333 0.04745 0.05086 0.05530 0.06111 0.07595 0.08163 0.08641 0.10148 0.11280 0.11796 0.12423 0.12496 0.13438 0.13952 0.14597 0.15102 0.15623 0.15819 0.16309 0.16670 0.16823 0.17555 0.20088 0.25983 0.27133 0.29569 0.39515 0.40855 0.41898 0.42567 0.46458 0.47568 0.48499 0.49922 0.54524 0.54822 0.54919 0.55058 0.55193 0.55387 0.55688 0.58486 0.74996 -4.00312588e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.61691 2.66316 2.64512 2.86712 3.41286 2.03619 1.82517 1.85482 2.57186 1.82059 1.82021 1.81873 1.81972 1.87059 1.95513 1.95128 2.80556 3.14812 2.80535 1.83532 1.81994 1.82995 1.94606 1.93383 1.89963 1.93166 1.85121 1.89880 2.08204 2.06872 1.98982 1.95686 2.55159 2.07938 2.12729 1.90498 1.85171 1.85203 1.91044 2.20401 1.90698 1.97227 2.17405 1.86847 2.24049 2.29583 1.92144 1.99693 3.16173 2.96767 3.18062 2.94268 3.17032 3.17406 3.11235 3.18987 0.93488 -1.22622 3.00025 -1.52440 2.39664 2.66290 0.30075 0.58445 -1.77770 0.07298 -0.40143 2.09475 1.96969 -1.81733 0.90413 -1.12703 2.01922 -1.09543 -1.69891 1.46962 1.93678 -0.47817 -2.40541 1.46283 -2.74187 0.82608 1.60434 -1.11090 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00010 -0.00001 -0.00005 -0.00067 0.00005 0.00000 0.00002 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00006 -0.00010 0.00005 0.00012 -0.00000 -0.00000 -0.00002 -0.00003 -0.00000 0.00008 -0.00001 -0.00003 0.00000 -0.00024 -0.00019 -0.00004 0.00005 0.00037 -0.00001 -0.00001 0.00001 0.00006 0.00005 0.00006 -0.00005 -0.00001 -0.00007 0.00005 0.00002 -0.00008 0.00022 0.00001 0.00015 -0.00005 0.00000 -0.00001 -0.00010 -0.00012 -0.00004 0.00001 0.00003 -0.00054 -0.00051 -0.00048 -0.00031 -0.00012 -0.00030 -0.00011 -0.00027 -0.00007 0.00100 -0.00024 -0.00031 -0.00043 -0.00050 -0.00072 -0.00085 -0.00068 -0.00017 -0.00070 -0.00020 0.00005 0.00027 0.00015 0.00037 0.00119 -0.00006 0.00111 -0.00015 0.00001 0.00000 0.00002 -0.00001 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00006 -0.00019 -0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00009 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00005 0.00006 -0.00009 0.00003 0.00006 0.00001 -0.00010 -0.00008 0.00004 0.00008 0.00009 0.00009 -0.00004 0.00006 -0.00004 -0.00038 -0.00035 -0.00034 -0.00030 -0.00049 -0.00031 -0.00050 -0.00033 -0.00053 0.00054 0.00044 0.00029 0.00056 0.00041 -0.00031 -0.00035 0.00066 0.00041 0.00051 0.00026 -0.00012 -0.00016 -0.00008 -0.00012 -0.00018 -0.00004 -0.00018 -0.00004 -0.00002 0.00010 0.00001 -0.00007 -0.00076 0.00005 -0.00001 0.00003 -0.00010 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00016 -0.00015 0.00007 0.00001 0.00001 -0.00002 -0.00005 -0.00003 0.00012 0.00001 -0.00002 -0.00003 -0.00028 -0.00022 0.00003 0.00014 0.00034 -0.00006 -0.00004 -0.00000 0.00002 0.00007 0.00010 -0.00006 -0.00001 -0.00002 0.00011 -0.00007 -0.00004 0.00028 0.00002 0.00005 -0.00013 0.00004 0.00007 -0.00001 -0.00003 -0.00008 0.00007 -0.00001 -0.00093 -0.00086 -0.00082 -0.00061 -0.00061 -0.00061 -0.00061 -0.00060 -0.00060 0.00154 0.00020 -0.00001 0.00013 -0.00008 -0.00103 -0.00120 -0.00002 0.00024 -0.00019 0.00006 -0.00008 0.00011 0.00007 0.00025 0.00101 -0.00010 0.00092 -0.00019 2.61689 2.66326 2.64512 2.86705 3.41210 2.03624 1.82516 1.85485 2.57176 1.82060 1.82021 1.81873 1.81972 1.87060 1.95518 1.95122 2.80540 3.14797 2.80542 1.83533 1.81995 1.82993 1.94602 1.93380 1.89975 1.93167 1.85119 1.89878 2.08176 2.06851 1.98984 1.95700 2.55193 2.07931 2.12726 1.90497 1.85173 1.85210 1.91054 2.20395 1.90697 1.97225 2.17416 1.86841 2.24045 2.29611 1.92146 1.99697 3.16159 2.96771 3.18069 2.94267 3.17028 3.17398 3.11243 3.18985 0.93395 -1.22708 2.99943 -1.52501 2.39602 2.66229 0.30014 0.58385 -1.77830 0.07452 -0.40122 2.09473 1.96982 -1.81741 0.90310 -1.12823 2.01920 -1.09520 -1.69910 1.46969 1.93671 -0.47806 -2.40534 1.46308 -2.74086 0.82597 1.60527 -1.11109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001423 0.000587 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.001693e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3848 1.4093 1.3997 1.5172 1.806 1.0775 0.9658 0.9815 1.361 0.9634 0.9632 0.9624 0.963 0.9899 1.0346 1.0326 1.4846 1.6659 1.4845 0.9712 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 22 111.5011 110.8003 108.841 110.6757 106.0667 108.7934 119.2924 118.5291 114.0082 112.1199 146.1951 119.1397 121.8849 109.1471 106.0953 106.1133 109.4601 126.2805 109.2618 113.0025 124.564 107.0556 128.3706 131.5415 110.0906 114.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 1 10 1 18 1 10 -1 -1 -1 -1 -2 -2 -2 181.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0351 182.2363 168.6031 181.6457 181.8601 178.3246 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 53.5644 -70.2573 171.9017 -87.3417 137.3172 152.5731 17.2319 33.4865 -101.8546 4.1816 -23.0 120.0201 112.8549 -104.1251 51.803 -64.5742 115.6928 -62.7638 -97.3402 84.2032 110.9694 -27.3969 -137.8197 83.814 -157.0974 47.3307 91.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195660145 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:.0161,-.2629,-.4134;-.7045,-1.0729,.4336;-.8461,.2495,-1.4135;.6435,.7697,.2584;1.0918,-1.0608,-1.0968;-2.2866,.8405,-.8588;2.1864,-.769,-1.0526;5.6614,-2.0502,.5918;-1.5915,3.6794,1.0643;-4.3843,-.7289,1.805;3.4021,-.4662,-.995;3.5384,.4803,-.881;-2.964,1.2089,-.2374;-2.4636,1.8777,.3678;3.9312,-.9426,-.2927;-3.3356,.4246,.3247;-1.6032,2.7311,1.2251;-.6876,2.4273,1.2231;4.823,-1.6456,.8286;4.4518,-2.1714,1.5413;-3.7551,-.7682,1.0794;-3.0316,-1.3463,1.3425;.8375,-1.5457,-1.8895; 0.000000 1.375820 0.000000 1.416359 2.276097 0.000000 1.382483 2.289797 2.298903 0.000000 1.503692 2.359930 2.360718 2.321342 0.000000 2.591901 2.798960 1.652857 3.136655 3.884003 0.000000 2.318397 3.264740 3.219254 2.543016 1.133632 4.757667 0.000000 6.006194 6.442424 7.187290 5.765595 4.970984 8.580802 4.052289 0.000000 4.506627 4.875363 4.296477 3.756488 5.860130 3.498730 6.208259 9.255077 0.000000 4.949906 3.942021 4.882062 5.469593 6.206322 3.736160 7.165257 10.204547 5.270826 0.000000 3.441604 4.390127 4.328355 3.272339 2.387725 5.838406 1.254188 3.182944 6.809033 8.278659 0.000000 3.630113 4.705638 4.422772 3.124509 2.899523 5.836173 1.848807 3.616513 6.351008 8.452552 0.962967 0.000000 3.328365 3.280593 2.605587 3.667832 4.726552 0.990304 5.577021 9.257794 3.111555 3.153395 6.626241 6.574700 0.000000 3.367649 3.435793 2.905247 3.300544 4.839558 1.616099 5.535779 9.027374 2.119380 3.542453 6.461977 6.287800 1.031548 0.000000 3.975520 4.694067 5.049756 3.747643 2.953366 6.493127 1.911013 2.236619 7.328408 8.578623 1.000068 1.589046 7.223301 7.020243 0.000000 3.500166 3.029355 3.041300 3.994603 4.881549 1.635218 5.814974 9.334972 3.765996 2.149803 6.923259 6.979177 1.034023 1.695222 7.420028 0.000000 3.777606 3.988001 3.700480 3.135128 5.199333 2.895486 5.639090 8.719847 0.961973 4.476834 6.340666 5.994840 2.511519 1.484359 6.813918 3.021857 0.000000 3.226509 3.588170 3.423423 2.334538 4.551448 3.067431 4.863652 7.794619 1.552462 4.895468 5.478848 5.106627 2.966445 2.046379 5.915031 3.439457 0.964683 0.000000 5.153778 5.571159 6.384177 4.860823 4.239194 7.718461 3.355491 0.960498 8.340188 9.304195 2.595289 3.015374 8.361998 8.106853 1.595891 8.432270 7.785211 6.863802 0.000000 5.209538 5.387152 6.531451 4.979903 4.413889 7.761309 3.718536 1.542567 8.425081 8.956916 3.231500 3.705880 8.341766 8.099080 2.268180 8.298390 7.797285 6.903845 0.960354 0.000000 4.087236 3.133030 3.963859 4.731487 5.321110 2.915581 6.312405 9.515856 4.945974 0.961227 7.457844 7.654871 2.503739 3.029036 7.809739 1.472505 4.110554 4.431861 8.626539 8.338809 0.000000 3.680425 2.513195 3.862465 4.377151 4.799435 3.191054 5.770374 8.753682 5.235413 1.557178 6.901510 7.172556 3.005023 3.415713 7.163604 2.065105 4.321948 4.443969 7.877106 7.531363 0.962797 0.000000 2.121188 2.828162 2.506799 3.164267 0.963424 4.064045 1.767224 5.448006 6.475156 6.448555 2.922771 3.523689 4.976857 5.264301 3.533295 5.118593 5.826566 5.272524 4.825161 5.022469 5.523684 5.045399 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:-.0923,-.2701,.4003;.4472,-1.1851,-.4742;.7877,-.0987,1.4968;-.3494,.9449,-.207;-1.4017,-.7803,.9354;2.3778,.1007,1.0923;-2.3649,-.1885,.8513;-5.9023,-.3083,-1.1219;2.6634,3.156,-.5886;4.1834,-1.7938,-1.5741;-3.44,.4491,.7474;-3.2992,1.4012,.7167;3.1819,.3081,.5527;2.9401,1.1344,-.0155;-4.0171,.1955,-.029;3.3698,-.5049,-.058;2.4266,2.2578,-.8387;1.4662,2.2259,-.9231;-4.9676,-.1408,-1.2661;-4.6956,-.6952,-2.0015;3.5074,-1.7077,-.8962;2.678,-2.0364,-1.2583;-1.361,-1.3751,1.6921; 1.4079765 0.3659167 0.3474464 -24.78766 -24.77721 -24.76946 -19.33149 -19.30319 -19.30203 -19.30129 -19.30023 -19.29017 -6.99757 -1.34193 -1.29873 -1.29017 -1.23933 -1.21133 -1.19449 -1.18810 -1.18548 -1.17338 -0.74406 -0.74094 -0.73611 -0.72514 -0.71541 -0.71231 -0.71191 -0.70094 -0.67017 -0.64258 -0.63608 -0.60302 -0.59086 -0.56572 -0.56157 -0.55389 -0.54669 -0.54182 -0.53021 -0.52668 -0.52010 -0.50173 -0.49868 -0.49660 -0.49404 -0.48873 -0.48332 -0.13653 -0.12509 -0.10799 -0.10067 -0.07878 -0.06429 -0.04632 -0.03421 -0.02918 -0.02300 -0.00815 -0.00391 0.00158 0.00826 0.01293 0.02253 0.02843 0.03635 0.04195 0.04342 0.05111 0.06026 0.06449 0.06996 0.07275 0.07558 0.08971 0.09302 0.09851 0.10333 0.11123 0.12396 0.12859 0.13259 0.14166 0.14530 0.15274 0.15572 0.16187 0.17364 0.18209 0.18778 0.19859 0.20337 0.21419 0.22240 0.23170 0.23773 0.25873 0.26514 0.26930 0.30670 0.31644 0.32524 0.34579 0.34859 0.35824 0.36533 0.36660 0.38265 0.38773 0.40463 0.40698 0.42761 0.43141 0.43795 0.44263 0.45805 0.46565 0.47853 0.48296 0.50025 0.51095 0.62807 0.75023 0.77000 0.79337 0.79956 0.80440 0.81203 0.81393 0.82487 0.84932 0.85909 0.86267 0.86692 0.87063 0.88566 0.90321 0.90350 0.90565 0.94403 0.96103 1.04273 1.06255 1.08110 1.10954 1.11440 1.11941 1.12640 1.14123 1.14840 1.16214 1.17733 1.20983 1.22987 1.23519 1.24831 1.24992 1.26303 1.27367 1.28329 1.29520 1.31160 1.31854 1.33831 1.34100 1.34821 1.35876 1.37593 1.39961 1.41707 1.43368 1.44842 1.46247 1.47361 1.49128 1.50420 1.51974 1.55521 1.58225 1.58770 1.67100 1.70283 1.70687 1.74228 1.77735 1.83366 1.83564 1.84205 1.87618 1.89107 1.89424 1.89954 1.92926 1.96072 1.97360 1.98161 2.05254 2.08009 2.08646 2.11079 2.13939 2.17608 2.19821 2.23357 2.25459 2.28210 2.30660 2.34957 2.36838 2.44052 2.45321 2.47742 2.48061 2.55595 2.58740 2.59875 2.67043 2.71940 2.94910 2.96826 2.98499 2.99373 2.99816 3.00103 3.03101 3.06978 3.09510 3.10360 3.12609 3.13179 3.14819 3.16374 3.17880 3.20370 3.33807 3.43422 3.51596 3.53677 3.54128 3.54259 3.63648 3.64251 3.66259 3.66972 3.68101 3.68608 3.69849 3.70411 3.71116 3.72652 3.72996 3.73907 3.75668 3.76374 3.79680 3.85844 3.86684 3.96726 4.12278 4.14405 4.26465 4.51334 4.52684 4.78918 4.79092 4.79450 4.84138 4.86815 4.95003 5.13711 5.14705 5.21896 5.23034 5.36016 5.46445 5.47277 5.47545 5.54513 5.56014 5.67720 5.83993 6.15443 6.19015 6.24741 6.26569 6.32833 6.34458 6.39860 6.45301 6.49421 14.42507 49.69527 49.70474 49.72582 49.74477 49.75440 49.76801 66.69475 66.70137 66.72101 1-A. -2.2740 0.5677 -2.7003 3.5757 18.5012 -37.4839 -49.3868 5.3230 -2.1170 4.2173 41.2910 -14.6940 -26.5970 5.3230 -2.1170 4.2173 -170.6615 42.9936 -14.2782 31.8817 -32.7360 -99.2038 -9.7135 -24.2270 -10.1604 4.8312 -753.0307 -303.7821 -294.1170 73.7256 168.8807 82.7531 -0.9732 17.6405 24.3262 -353.6870 -341.5226 -102.3030 156.0090 -58.0730 -6.3056 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; 0.000000 1.384809 0.000000 1.409286 2.309627 0.000000 1.399735 2.292079 2.310482 0.000000 1.517214 2.361499 2.339133 2.372662 0.000000 2.781778 3.094020 1.806007 3.251212 4.063593 0.000000 2.241548 2.940149 3.297181 2.593029 1.077503 4.960022 0.000000 6.365368 6.513235 7.474872 6.585642 5.144809 9.119253 4.255183 0.000000 4.379966 4.779299 4.351283 3.472679 5.715454 3.617168 6.060573 9.930659 0.000000 4.602023 3.564978 4.594359 5.203752 5.804988 3.729501 6.500929 9.772100 5.495704 0.000000 3.446493 4.004097 4.588637 3.398963 2.438140 6.186915 1.360968 3.287425 6.742544 7.537464 0.000000 3.714084 4.282868 4.909740 3.292173 3.031536 6.367828 2.013909 3.739372 6.385287 7.726227 0.962953 0.000000 3.381348 3.431791 2.677868 3.636933 4.794085 0.981529 5.614611 9.713955 3.215852 3.268909 6.771370 6.861368 0.000000 3.323586 3.491985 2.903457 3.168063 4.800877 1.611486 5.473531 9.562658 2.196436 3.737371 6.500195 6.449261 1.034612 0.000000 4.159890 4.482108 5.338004 4.245885 3.078896 6.937411 2.062835 2.350428 7.594895 7.932457 0.989873 1.591357 7.506829 7.282394 0.000000 3.413060 3.045232 2.967147 3.847768 4.821104 1.610022 5.629039 9.532093 3.792614 2.241670 6.778397 6.910952 1.032571 1.687733 7.412317 0.000000 3.537880 3.840960 3.564774 2.779109 4.945207 2.877903 5.355466 9.277811 0.963211 4.672867 6.132568 5.867642 2.509718 1.484641 6.951279 2.981099 0.000000 2.921062 3.397223 3.214575 1.918879 4.214841 3.062807 4.510541 8.382169 1.577411 4.986890 5.210539 4.913270 2.972122 2.067441 6.046685 3.379172 0.971210 0.000000 5.579045 5.638030 6.756877 5.798642 4.465161 8.339135 3.573843 0.963417 9.122269 8.862450 2.655105 3.113613 8.888269 8.726761 1.665912 8.669600 8.444894 7.568056 0.000000 5.922898 5.755939 7.143695 6.203016 4.934558 8.633024 4.129109 1.549178 9.454491 8.744691 3.349621 3.758139 9.119999 8.986111 2.386339 8.796423 8.739285 7.905725 0.963073 0.000000 3.700009 2.782512 3.634380 4.348351 4.944429 2.842080 5.686920 9.173008 4.883940 0.962430 6.780111 6.984476 2.504361 3.006449 7.242011 1.484528 4.005897 4.242981 8.278868 8.250378 0.000000 3.136307 1.997100 3.387098 3.864812 4.264675 3.096874 4.928470 8.247213 5.033698 1.582497 5.969477 6.202499 2.977709 3.326858 6.368169 2.080865 4.097812 4.115903 7.346064 7.292644 0.968369 0.000000 2.104095 3.123060 2.370861 2.930793 0.965837 4.176651 1.696347 5.491098 6.070618 6.360844 2.927570 3.568304 5.026154 5.111582 3.583165 5.185226 5.356901 4.666670 4.940391 5.504068 5.463609 4.886040 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:.0456,.0608,.4679;.243,-1.0636,-.3159;.9828,.1294,1.5182;.0898,1.2233,-.3105;-1.3176,-.0345,1.1271;2.7454,.0311,1.1374;-2.1749,.3408,.593;-6.2501,-.5574,-.239;3.0875,2.6352,-1.3496;3.2011,-2.8567,-1.1783;-3.2754,.8281,-.0423;-3.1646,1.4985,-.7247;3.4258,-.0207,.4318;3.2219,.7559,-.2207;-4.0426,.2487,-.278;3.2731,-.9222,-.0479;2.6811,1.787,-1.1418;1.7205,1.9039,-1.0587;-5.3747,-.6921,-.618;-5.4317,-1.4619,-1.1939;2.7682,-2.1864,-.6402;1.8123,-2.2025,-.7942;-1.3241,.229,2.0563; 1.4591672 0.3653675 0.3391502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.73D-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 -8.94671570e-01 2.23349037e-01 -1.06239552e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003964684 -0.003329634 -0.002388005 -0.006533579 -0.003401187 0.005328089 -0.003779210 0.001845658 -0.005258448 0.002173808 0.006464106 0.004117733 0.000510761 -0.001893606 -0.001573350 -0.000630607 0.000094282 -0.000629039 -0.002703834 0.000092664 0.000480103 0.003767996 -0.001385998 -0.000597655 -0.000039421 0.003243240 0.000792803 -0.002716782 -0.000674264 0.001882386 0.002476281 0.000112840 0.000296436 0.000878673 0.002170702 -0.000227846 0.000259810 -0.000440265 -0.000050445 -0.001247165 -0.001443623 -0.001111373 -0.000283224 0.000797329 -0.000868364 0.000702630 0.001911092 -0.001272029 -0.001228887 -0.000653055 -0.000324387 0.004606030 -0.001970216 0.000063000 -0.001265803 0.001374706 -0.001248672 -0.001116414 -0.001557024 0.003232820 -0.000191276 0.000852541 -0.000974580 0.003567499 -0.002478165 0.000417795 -0.001171972 0.000267877 -0.000086975 0.006533579 0.002316613 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902000388899 -783.902001364898 -0.000000975998 -783.902001370027 -0.000000005130 -783.902001374739 -0.000000004712 -783.902001375168 -0.000000000429 -783.902001375221 -0.000000000052 -783.902001375 6 7.815333317020e+02 -3.165560933685e+03 9.407221919993e+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) PT13473.900S Wed Jun 28 09:24:59 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 1.022002 -0.382847 -0.415141 -0.435196 -0.790455 0.367051 0.607032 0.318691 0.320152 0.322830 -0.656609 0.306057 -0.606031 0.490562 0.496358 0.535621 -0.582223 0.325447 -0.607319 0.309945 -0.587019 0.321155 0.319936 1.00000 -24.79726 -24.78916 -24.78554 -19.34149 -19.32425 -19.29446 -19.29228 -19.28833 -19.27938 -7.01499 -1.35141 -1.30901 -1.30287 -1.24767 -1.22113 -1.18335 -1.17900 -1.17852 -1.16362 -0.75131 -0.74710 -0.74504 -0.73419 -0.70899 -0.70717 -0.70553 -0.68940 -0.67862 -0.65154 -0.64854 -0.60362 -0.59136 -0.56970 -0.56052 -0.55815 -0.55376 -0.54417 -0.53789 -0.53567 -0.52681 -0.51501 -0.50670 -0.48969 -0.48756 -0.48595 -0.47105 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06046 -0.04945 -0.03760 -0.02143 -0.01831 -0.00406 -0.00115 0.00472 0.01365 0.01545 0.01694 0.02520 0.03539 0.03914 0.04990 0.05078 0.05880 0.06267 0.07028 0.07469 0.07969 0.08506 0.09241 0.09543 0.10000 0.10823 0.11801 0.12432 0.12685 0.12792 0.13937 0.15757 0.15918 0.16221 0.16955 0.17579 0.18405 0.19451 0.20542 0.20806 0.22090 0.22666 0.23813 0.24670 0.25942 0.27519 0.29892 0.33413 0.34567 0.34834 0.36072 0.36343 0.37058 0.37618 0.38209 0.39003 0.39705 0.40217 0.41796 0.42633 0.44030 0.44484 0.46133 0.46537 0.48516 0.49567 0.50914 0.51965 0.62850 0.76351 0.76934 0.78657 0.78919 0.81139 0.81582 0.83257 0.83530 0.84804 0.86312 0.86436 0.87241 0.88978 0.89059 0.90256 0.91215 0.92444 0.93502 0.95052 1.01517 1.06214 1.08453 1.11408 1.11681 1.12219 1.13354 1.14242 1.15373 1.18108 1.18979 1.20185 1.22905 1.23761 1.25633 1.26335 1.27208 1.28135 1.29047 1.29207 1.29466 1.31337 1.31371 1.32785 1.33570 1.34467 1.36410 1.38128 1.39486 1.40072 1.42832 1.44487 1.47436 1.48015 1.50546 1.54531 1.56369 1.58094 1.60419 1.65962 1.70576 1.72603 1.75615 1.77628 1.83187 1.84232 1.85984 1.86825 1.87323 1.88510 1.92255 1.93826 1.96474 1.98854 2.03692 2.05822 2.09182 2.10350 2.13707 2.13916 2.18425 2.20073 2.21193 2.24316 2.26596 2.32955 2.34051 2.34941 2.42678 2.45886 2.51226 2.51848 2.54942 2.58811 2.59281 2.67322 2.70869 2.92203 2.95334 2.98186 2.98569 2.99367 2.99437 3.02015 3.02666 3.07176 3.08744 3.09144 3.11755 3.13590 3.16540 3.18855 3.20288 3.30946 3.44602 3.54375 3.55808 3.56864 3.57631 3.60776 3.63077 3.64987 3.66157 3.66587 3.67524 3.67770 3.69395 3.69941 3.71856 3.73171 3.75164 3.75531 3.76201 3.76928 3.82838 3.84030 3.95135 4.10145 4.12016 4.23478 4.50572 4.51639 4.78693 4.79066 4.79591 4.82238 4.88532 4.94455 5.12757 5.14244 5.20759 5.21574 5.33262 5.47904 5.47998 5.49613 5.51784 5.54040 5.64489 5.73930 6.15908 6.16747 6.24022 6.25084 6.32576 6.35892 6.42214 6.46910 6.48406 14.39634 49.70099 49.70813 49.73444 49.73994 49.74726 49.77918 66.68109 66.69557 66.70455 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 1.006855 -0.354668 -0.446391 -0.415378 -0.749361 0.332005 0.612785 0.313805 0.334257 0.349510 -0.725769 0.310694 -0.478600 0.472679 0.505397 0.486850 -0.620122 0.333352 -0.627400 0.316590 -0.636989 0.336586 0.343314 1.00000 -1.16681235e+00 -9.56630054e-03 -7.90745866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9657 -0.0243 -2.0099 3.5827 20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660 42.6661 -14.9696 -27.6965 4.9716 -2.3180 2.7660 -255.7149 -2.1369 8.7671 39.1951 -47.9660 -59.5792 -7.1755 -1.5659 -40.4481 -5.0484 -475.6352 -323.9176 -250.5527 303.5393 98.2466 9.3056 13.4235 -11.6385 12.0844 -258.6572 -425.8507 -84.2439 70.4510 -55.6792 5.2611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020014 6.257E-9 1.165E-5 23.6470514,-4.7970218,-18.8500296,-17.5167432,-3.7751709,-2.8414531 C01 [X(B1F3H13O6)] 1.1868614 -0.2313368 0.7243375 -0.000006153 -0.000020178 -0.000005535 -0.000002847 0.000003652 0.000008648 -0.000008622 0.000015845 0.000000564 0.000010264 0.000014129 0.000007450 0.000006001 0.000004521 -0.000025893 0.000009452 -0.000019493 -0.000011217 -0.000006738 -0.000006855 0.000018390 0.000013733 -0.000015693 0.000009483 0.000002166 0.000003026 0.000000766 0.000002332 -0.000006349 0.000001954 0.000001408 0.000007875 -0.000010107 -0.000000636 0.000004244 0.000003479 -0.000011860 0.000001711 0.000008796 0.000012542 0.000008374 0.000002585 0.000007791 -0.000019081 0.000009329 0.000007003 -0.000007263 -0.000004964 -0.000024261 -0.000001464 -0.000003602 0.000017542 -0.000000880 0.000000529 -0.000029022 0.000041665 -0.000018793 0.000010518 -0.000014367 0.000005626 -0.000011908 0.000007913 0.000001062 0.000003573 0.000001972 -0.000004105 -0.000002279 -0.000003304 0.000005556 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF36 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; Optimization basicity/ CONF36 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/CONF36/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 1.3848 1.4093 1.3997 1.5172 1.806 1.0775 0.9658 0.9815 1.361 0.9634 0.9632 0.9624 0.963 0.9899 1.0346 1.0326 1.4846 1.6659 1.4845 0.9712 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 22 111.5011 110.8003 108.841 110.6757 106.0667 108.7934 119.2924 118.5291 114.0082 112.1199 146.1951 119.1397 121.8849 109.1471 106.0953 106.1133 109.4601 126.2805 109.2618 113.0025 124.564 107.0556 128.3706 131.5415 110.0906 114.4154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 1 10 1 18 1 10 1 -1 -1 -1 -1 -2 -2 -2 -2 181.1537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0351 182.2363 168.6031 181.6457 181.8601 178.3246 182.766 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 53.5644 -70.2573 171.9017 -87.3417 137.3172 152.5731 17.2319 33.4865 -101.8546 4.1816 -23.0 120.0201 112.8549 -104.1251 51.803 -64.5742 115.6928 -62.7638 -97.3402 84.2032 110.9694 -27.3969 -137.8197 83.814 -157.0974 47.3307 91.9221 -63.6499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00026 0.00045 0.00083 0.00105 0.00124 0.00166 0.00218 0.00260 0.00433 0.00509 0.00904 0.01182 0.01283 0.01495 0.01680 0.01964 0.02127 0.02290 0.02736 0.02771 0.02969 0.03081 0.03277 0.03361 0.03541 0.04072 0.04663 0.04709 0.05041 0.05275 0.06745 0.07458 0.08015 0.09004 0.09116 0.09733 0.09876 0.10377 0.10549 0.11150 0.12881 0.14944 0.19212 0.25265 0.28068 0.30006 0.30076 0.33340 0.36056 0.40237 0.40547 0.44913 0.45550 0.50170 0.51461 0.52642 0.53487 0.53757 0.53811 0.53978 0.54073 0.86656 Angle between quadratic step and forces= 78.71 degrees. 1 2 3 0.00141041 0.00000432 0.00000000 0.00000229 0.00000093 0.00000093 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 2.61691 2.66316 2.64512 2.86712 3.41286 2.03619 1.82517 1.85482 2.57186 1.82059 1.82021 1.81873 1.81972 1.87059 1.95513 1.95128 2.80556 3.14812 2.80535 1.83532 1.81994 1.82995 1.94606 1.93383 1.89963 1.93166 1.85121 1.89880 2.08204 2.06872 1.98982 1.95686 2.55159 2.07938 2.12729 1.90498 1.85171 1.85203 1.91044 2.20401 1.90698 1.97227 2.17405 1.86847 2.24049 2.29583 1.92144 1.99693 3.16173 2.96767 3.18062 2.94268 3.17032 3.17406 3.11235 3.18987 0.93488 -1.22622 3.00025 -1.52440 2.39664 2.66290 0.30075 0.58445 -1.77770 0.07298 -0.40143 2.09475 1.96969 -1.81733 0.90413 -1.12703 2.01922 -1.09543 -1.69891 1.46962 1.93678 -0.47817 -2.40541 1.46283 -2.74187 0.82608 1.60434 -1.11090 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00007 -0.00004 -0.00131 0.00015 -0.00001 0.00007 -0.00022 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00009 -0.00019 -0.00025 -0.00057 0.00036 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00004 -0.00002 -0.00012 -0.00037 0.00003 0.00006 0.00046 -0.00046 -0.00002 -0.00003 -0.00011 0.00006 0.00006 0.00008 -0.00001 0.00030 0.00028 -0.00019 -0.00010 0.00151 0.00013 0.00028 -0.00036 0.00019 0.00020 -0.00021 0.00033 -0.00013 0.00034 -0.00035 -0.00227 -0.00220 -0.00219 0.00016 0.00048 0.00011 0.00042 0.00014 0.00045 0.00458 0.00181 0.00095 0.00128 0.00043 -0.00306 -0.00310 0.00243 0.00278 0.00144 0.00179 0.00052 -0.00004 0.00061 0.00006 0.00466 -0.00123 0.00480 -0.00108 -0.00002 0.00006 0.00007 -0.00004 -0.00131 0.00015 -0.00001 0.00007 -0.00022 0.00003 0.00000 -0.00002 0.00002 0.00007 0.00009 -0.00019 -0.00025 -0.00057 0.00036 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00004 -0.00002 -0.00012 -0.00037 0.00003 0.00006 0.00046 -0.00046 -0.00003 -0.00003 -0.00011 0.00006 0.00006 0.00008 -0.00001 0.00030 0.00028 -0.00019 -0.00010 0.00150 0.00013 0.00027 -0.00036 0.00019 0.00020 -0.00021 0.00033 -0.00013 0.00034 -0.00035 -0.00227 -0.00220 -0.00219 0.00016 0.00048 0.00011 0.00042 0.00014 0.00045 0.00458 0.00181 0.00095 0.00128 0.00043 -0.00306 -0.00310 0.00243 0.00278 0.00144 0.00179 0.00052 -0.00004 0.00061 0.00006 0.00466 -0.00123 0.00480 -0.00108 2.61689 2.66322 2.64519 2.86708 3.41155 2.03634 1.82516 1.85490 2.57164 1.82063 1.82021 1.81871 1.81974 1.87066 1.95522 1.95108 2.80531 3.14755 2.80571 1.83536 1.81998 1.82991 1.94607 1.93379 1.89968 1.93162 1.85125 1.89879 2.08192 2.06835 1.98985 1.95692 2.55204 2.07892 2.12727 1.90494 1.85160 1.85208 1.91050 2.20409 1.90697 1.97257 2.17433 1.86829 2.24039 2.29734 1.92157 1.99720 3.16137 2.96786 3.18082 2.94247 3.17064 3.17393 3.11269 3.18951 0.93261 -1.22842 2.99806 -1.52424 2.39711 2.66301 0.30117 0.58459 -1.77725 0.07756 -0.39961 2.09570 1.97097 -1.81690 0.90107 -1.13013 2.02165 -1.09265 -1.69747 1.47141 1.93730 -0.47821 -2.40479 1.46289 -2.73721 0.82485 1.60915 -1.11198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.004328 0.001411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.979697e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4233551354 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) -0.0199465274 0.000000 1.384809 0.000000 1.409286 2.309627 0.000000 1.399735 2.292079 2.310482 0.000000 1.517214 2.361499 2.339133 2.372662 0.000000 2.781778 3.094020 1.806007 3.251212 4.063593 0.000000 2.241548 2.940149 3.297181 2.593029 1.077503 4.960022 0.000000 6.365368 6.513235 7.474872 6.585642 5.144809 9.119253 4.255183 0.000000 4.379966 4.779299 4.351283 3.472679 5.715454 3.617168 6.060573 9.930659 0.000000 4.602023 3.564978 4.594359 5.203752 5.804988 3.729501 6.500929 9.772100 5.495704 0.000000 3.446493 4.004097 4.588637 3.398963 2.438140 6.186915 1.360968 3.287425 6.742544 7.537464 0.000000 3.714084 4.282868 4.909740 3.292173 3.031536 6.367828 2.013909 3.739372 6.385287 7.726227 0.962953 0.000000 3.381348 3.431791 2.677868 3.636933 4.794085 0.981529 5.614611 9.713955 3.215852 3.268909 6.771370 6.861368 0.000000 3.323586 3.491985 2.903457 3.168063 4.800877 1.611486 5.473531 9.562658 2.196436 3.737371 6.500195 6.449261 1.034612 0.000000 4.159890 4.482108 5.338004 4.245885 3.078896 6.937411 2.062835 2.350428 7.594895 7.932457 0.989873 1.591357 7.506829 7.282394 0.000000 3.413060 3.045232 2.967147 3.847768 4.821104 1.610022 5.629039 9.532093 3.792614 2.241670 6.778397 6.910952 1.032571 1.687733 7.412317 0.000000 3.537880 3.840960 3.564774 2.779109 4.945207 2.877903 5.355466 9.277811 0.963211 4.672867 6.132568 5.867642 2.509718 1.484641 6.951279 2.981099 0.000000 2.921062 3.397223 3.214575 1.918879 4.214841 3.062807 4.510541 8.382169 1.577411 4.986890 5.210539 4.913270 2.972122 2.067441 6.046685 3.379172 0.971210 0.000000 5.579045 5.638030 6.756877 5.798642 4.465161 8.339135 3.573843 0.963417 9.122269 8.862450 2.655105 3.113613 8.888269 8.726761 1.665912 8.669600 8.444894 7.568056 0.000000 5.922898 5.755939 7.143695 6.203016 4.934558 8.633024 4.129109 1.549178 9.454491 8.744691 3.349621 3.758139 9.119999 8.986111 2.386339 8.796423 8.739285 7.905725 0.963073 0.000000 3.700009 2.782512 3.634380 4.348351 4.944429 2.842080 5.686920 9.173008 4.883940 0.962430 6.780111 6.984476 2.504361 3.006449 7.242011 1.484528 4.005897 4.242981 8.278868 8.250378 0.000000 3.136307 1.997100 3.387098 3.864812 4.264675 3.096874 4.928470 8.247213 5.033698 1.582497 5.969477 6.202499 2.977709 3.326858 6.368169 2.080865 4.097812 4.115903 7.346064 7.292644 0.968369 0.000000 2.104095 3.123060 2.370861 2.930793 0.965837 4.176651 1.696347 5.491098 6.070618 6.360844 2.927570 3.568304 5.026154 5.111582 3.583165 5.185226 5.356901 4.666670 4.940391 5.504068 5.463609 4.886040 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:.0456,.0608,.4679;.243,-1.0636,-.3159;.9828,.1294,1.5182;.0898,1.2233,-.3105;-1.3176,-.0345,1.1271;2.7454,.0311,1.1374;-2.1749,.3408,.593;-6.2501,-.5574,-.239;3.0875,2.6352,-1.3496;3.2011,-2.8567,-1.1783;-3.2754,.8281,-.0423;-3.1646,1.4985,-.7247;3.4258,-.0207,.4318;3.2219,.7559,-.2207;-4.0426,.2487,-.278;3.2731,-.9222,-.0479;2.6811,1.787,-1.1418;1.7205,1.9039,-1.0587;-5.3747,-.6921,-.618;-5.4317,-1.4619,-1.1939;2.7682,-2.1864,-.6402;1.8123,-2.2025,-.7942;-1.3241,.229,2.0563; 1.4591672 0.3653675 0.3391502 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= 1.73D-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 -783.902001375224 -783.902001375 1 7.815333315475e+02 -3.165560928171e+03 9.407221866401e+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= 2.74D+01 1.27D+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= 1.75D+00 2.12D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.90D-02 1.20D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.81D-05 8.40D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-08 2.50D-05. 50 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.16D-11 6.98D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.17D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 400 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.955 0.203 61.902 0.876 -0.204 56.195 74.986 0.155 73.104 1.053 0.445 69.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2758.700S Wed Jun 28 09:31:02 2023 -24.79726 -24.78916 -24.78554 -19.34149 -19.32425 -19.29446 -19.29228 -19.28833 -19.27938 -7.01499 -1.35141 -1.30901 -1.30287 -1.24767 -1.22113 -1.18335 -1.17900 -1.17852 -1.16362 -0.75131 -0.74710 -0.74504 -0.73419 -0.70899 -0.70717 -0.70553 -0.68940 -0.67862 -0.65154 -0.64854 -0.60362 -0.59136 -0.56970 -0.56052 -0.55815 -0.55376 -0.54417 -0.53789 -0.53567 -0.52681 -0.51501 -0.50670 -0.48969 -0.48756 -0.48595 -0.47105 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06046 -0.04945 -0.03760 -0.02143 -0.01831 -0.00406 -0.00115 0.00472 0.01365 0.01545 0.01694 0.02520 0.03539 0.03914 0.04990 0.05078 0.05880 0.06267 0.07028 0.07469 0.07969 0.08506 0.09241 0.09543 0.10000 0.10823 0.11801 0.12432 0.12685 0.12792 0.13937 0.15757 0.15918 0.16221 0.16955 0.17579 0.18405 0.19451 0.20542 0.20806 0.22090 0.22666 0.23813 0.24670 0.25942 0.27519 0.29892 0.33413 0.34567 0.34834 0.36072 0.36343 0.37058 0.37618 0.38209 0.39003 0.39705 0.40217 0.41796 0.42633 0.44030 0.44484 0.46133 0.46537 0.48516 0.49567 0.50914 0.51965 0.62850 0.76351 0.76934 0.78657 0.78919 0.81139 0.81582 0.83257 0.83530 0.84804 0.86312 0.86436 0.87241 0.88978 0.89059 0.90256 0.91215 0.92444 0.93502 0.95052 1.01517 1.06214 1.08453 1.11408 1.11681 1.12219 1.13354 1.14242 1.15373 1.18108 1.18979 1.20185 1.22905 1.23761 1.25633 1.26335 1.27207 1.28135 1.29047 1.29207 1.29466 1.31337 1.31371 1.32785 1.33570 1.34467 1.36410 1.38128 1.39486 1.40072 1.42832 1.44487 1.47436 1.48015 1.50546 1.54531 1.56369 1.58094 1.60419 1.65962 1.70576 1.72603 1.75615 1.77628 1.83187 1.84232 1.85984 1.86825 1.87323 1.88510 1.92255 1.93826 1.96474 1.98854 2.03692 2.05822 2.09182 2.10350 2.13707 2.13916 2.18425 2.20073 2.21193 2.24316 2.26596 2.32955 2.34051 2.34941 2.42678 2.45886 2.51226 2.51848 2.54942 2.58811 2.59281 2.67322 2.70869 2.92203 2.95334 2.98186 2.98569 2.99367 2.99437 3.02015 3.02666 3.07176 3.08744 3.09144 3.11755 3.13590 3.16540 3.18855 3.20288 3.30946 3.44602 3.54375 3.55808 3.56864 3.57631 3.60776 3.63077 3.64987 3.66157 3.66587 3.67524 3.67770 3.69395 3.69941 3.71856 3.73171 3.75164 3.75531 3.76201 3.76928 3.82838 3.84030 3.95135 4.10145 4.12016 4.23478 4.50572 4.51639 4.78693 4.79066 4.79591 4.82238 4.88532 4.94455 5.12757 5.14244 5.20759 5.21574 5.33262 5.47904 5.47998 5.49613 5.51784 5.54040 5.64489 5.73930 6.15908 6.16747 6.24022 6.25084 6.32576 6.35892 6.42214 6.46910 6.48406 14.39634 49.70100 49.70813 49.73444 49.73994 49.74726 49.77918 66.68109 66.69557 66.70455 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 1.006855 -0.354668 -0.446391 -0.415378 -0.749361 0.332005 0.612785 0.313805 0.334257 0.349510 -0.725769 0.310694 -0.478600 0.472679 0.505397 0.486850 -0.620122 0.333352 -0.627400 0.316590 -0.636989 0.336586 0.343314 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 1.006855 -0.354668 -0.446391 -0.415378 0.206738 0.090322 0.812934 0.047488 0.002994 0.049106 1.00000 -1.16681196e+00 -9.56629863e-03 -7.90745993e-01 6.99550589e+01 2.02503910e-01 6.19018750e+01 8.76218708e-01 -2.04223458e-01 5.61949220e+01 -2.8812 -2.3190 -0.0012 -0.0011 -0.0006 0.4901 9.3867 18.3651 32.8036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3846 18.3616 32.8028 42.5461 52.6067 58.0492 68.3467 81.8441 95.7194 103.8567 127.3842 142.1293 175.6408 187.3848 222.4926 244.1802 280.3377 306.0760 327.6029 334.8869 353.7959 365.3137 368.8604 387.2331 417.4856 428.7722 449.3097 486.6305 494.4781 514.0110 540.3862 575.2542 649.4200 663.5857 742.9814 873.4182 897.7026 961.6321 982.6303 1086.5995 1149.4479 1357.8115 1408.0141 1593.8393 1612.8983 1620.8850 1637.0477 1677.0343 1729.4581 1778.5481 2008.6585 2536.7927 2732.2957 3347.1647 3569.7166 3710.3156 3757.4349 3814.7592 3824.5559 3869.5112 3878.3365 3896.8122 3911.1544 5.5865 4.6432 9.5432 5.6491 8.0914 5.0026 5.1925 5.1807 1.1109 1.1693 4.6136 3.9668 4.7776 1.2242 1.3083 3.1790 1.1963 1.1110 6.3536 7.3431 3.0796 2.6896 1.5148 1.2682 1.2785 3.8581 1.1066 4.1112 7.2138 1.7767 1.6734 1.2879 1.1198 1.0631 11.5850 1.1325 1.5602 5.3973 1.0701 5.3951 3.5122 1.0855 1.0934 1.1001 1.0925 1.1018 1.0907 1.0751 1.0500 1.0495 1.1116 1.1137 1.0541 1.0651 1.0615 1.0530 1.0490 1.0443 1.0659 1.0675 1.0763 1.0804 1.0841 0.0003 0.0009 0.0061 0.0060 0.0132 0.0099 0.0143 0.0204 0.0060 0.0074 0.0441 0.0472 0.0868 0.0253 0.0382 0.1117 0.0554 0.0613 0.4018 0.4852 0.2271 0.2115 0.1214 0.1120 0.1313 0.4179 0.1316 0.5736 1.0392 0.2766 0.2879 0.2511 0.2783 0.2758 3.7679 0.5090 0.7408 2.9407 0.6088 3.7531 2.7341 1.1791 1.2771 1.6466 1.6745 1.7056 1.7221 1.7815 1.8503 1.9561 2.6426 4.2226 4.6367 7.0309 7.9693 8.5405 8.7256 8.9536 9.1861 9.4175 9.5387 9.6662 9.7705 0.7201 2.3447 2.0486 0.9400 5.0067 3.6703 2.1144 8.6917 135.8796 18.5413 3.2599 20.4832 65.4631 272.1002 125.6656 76.5436 98.9411 36.4061 37.0309 8.8322 83.7304 64.7492 84.0676 57.4013 146.1651 68.7770 205.9450 36.5565 13.2056 94.4607 43.9808 44.8632 109.0241 29.5677 15.2548 77.7289 233.9589 563.7287 80.4148 221.7988 340.8277 71.1966 439.9688 53.3055 18.8448 92.0318 70.4916 97.9378 56.4858 60.6270 3487.6023 2940.2567 1134.6384 1207.0551 380.8998 240.3250 166.1580 41.9590 161.1410 124.4256 210.0299 241.6080 140.5258 -0.00 -0.10 -0.02 0.13 -0.10 0.01 -0.02 0.01 -0.01 -0.11 -0.12 -0.05 -0.00 -0.20 -0.04 -0.01 0.11 0.00 0.00 -0.09 0.03 -0.07 0.30 -0.03 -0.20 0.02 -0.12 0.26 0.08 0.10 0.03 0.05 0.11 0.08 0.11 0.17 -0.00 0.13 0.01 -0.06 0.09 -0.03 -0.01 0.13 0.05 0.08 0.10 0.05 -0.14 0.01 -0.08 -0.14 -0.05 -0.08 -0.08 0.27 -0.04 -0.14 0.33 -0.12 0.19 0.03 0.11 0.20 -0.04 0.08 0.00 -0.37 0.01 0.01 -0.02 -0.06 0.02 -0.03 -0.05 -0.03 -0.03 -0.02 0.05 -0.03 -0.06 -0.02 -0.01 -0.11 -0.01 -0.01 0.07 0.00 -0.04 -0.15 -0.16 0.23 0.31 0.09 0.07 0.17 0.09 0.04 0.02 0.01 -0.06 -0.21 0.02 -0.19 -0.33 0.02 0.01 0.10 0.05 0.03 0.11 -0.07 -0.02 -0.04 0.04 0.03 0.06 0.09 0.06 0.12 0.08 0.04 0.07 -0.21 0.05 0.27 -0.35 -0.04 0.41 0.07 0.05 -0.01 0.07 0.03 -0.03 -0.05 0.05 -0.12 0.03 0.12 -0.08 0.18 0.29 -0.28 -0.02 0.01 -0.03 -0.05 0.27 0.14 0.02 -0.14 -0.14 0.02 -0.05 0.03 -0.01 -0.10 -0.06 -0.05 -0.16 0.20 0.05 -0.19 -0.11 0.08 0.09 -0.08 -0.08 -0.07 0.08 -0.20 0.09 0.21 0.00 -0.09 0.02 -0.01 -0.12 -0.01 -0.09 -0.05 0.06 -0.01 -0.13 0.08 -0.02 -0.14 -0.05 0.00 -0.03 0.03 -0.09 -0.06 0.07 -0.15 0.10 -0.13 0.03 -0.21 0.25 0.07 -0.02 0.00 -0.02 -0.34 -0.08 -0.04 -0.04 -0.13 -0.05 -0.07 -0.09 -0.06 -0.04 -0.11 0.01 -0.07 -0.16 -0.04 0.02 -0.13 -0.01 0.01 0.07 -0.06 0.15 -0.03 0.15 -0.36 0.18 0.07 0.03 0.11 0.01 0.04 0.07 -0.13 0.24 0.19 -0.22 0.36 0.28 0.03 0.01 0.11 0.06 0.02 0.11 -0.05 0.17 0.11 0.04 0.02 0.09 0.09 0.02 0.10 0.07 -0.01 0.01 0.16 -0.11 0.11 0.27 0.04 -0.10 0.01 0.03 0.08 0.02 0.07 0.06 0.00 -0.16 -0.08 -0.00 0.08 0.00 0.21 0.02 0.16 -0.05 0.34 0.04 -0.14 -0.01 -0.14 -0.01 -0.02 -0.04 -0.14 -0.23 -0.00 -0.02 0.01 -0.02 0.02 -0.08 0.04 0.01 -0.03 0.30 0.20 -0.07 -0.30 -0.03 0.04 0.03 -0.03 0.06 0.05 -0.10 -0.20 0.03 -0.07 -0.15 0.08 -0.01 0.03 0.01 -0.04 -0.16 -0.05 -0.02 -0.05 0.17 -0.02 -0.05 0.11 0.02 -0.04 0.02 0.03 0.02 -0.06 0.12 -0.14 -0.27 0.13 -0.22 -0.31 -0.04 -0.11 -0.01 -0.04 -0.03 0.03 0.02 0.03 -0.03 -0.07 -0.06 0.06 -0.06 0.02 0.09 -0.06 -0.09 -0.03 -0.10 -0.01 -0.02 0.01 0.05 -0.08 0.21 0.13 -0.02 -0.13 0.00 -0.02 0.04 0.02 -0.05 0.17 0.18 -0.19 0.37 -0.03 -0.36 -0.11 0.01 -0.03 -0.12 0.01 -0.03 0.16 0.17 -0.15 -0.07 0.00 -0.02 -0.13 -0.00 -0.04 -0.13 0.01 0.02 0.26 -0.03 0.15 0.29 -0.16 0.33 0.00 -0.04 -0.00 0.01 -0.05 -0.04 -0.10 -0.15 -0.02 -0.01 0.00 -0.04 -0.04 -0.01 -0.04 0.09 0.07 -0.14 -0.13 -0.02 -0.09 0.05 -0.03 0.06 0.24 -0.04 -0.01 0.03 -0.06 0.06 0.01 0.19 -0.15 -0.14 0.20 0.31 -0.23 0.16 -0.23 0.10 -0.06 -0.01 0.22 -0.18 -0.11 0.12 -0.05 -0.12 0.04 -0.01 -0.03 0.08 -0.04 0.01 -0.01 -0.06 -0.10 -0.09 0.15 0.22 -0.10 0.08 0.23 0.04 0.04 -0.01 0.07 -0.13 0.21 -0.13 -0.11 0.19 -0.14 0.08 0.18 0.11 0.04 0.04 0.04 -0.02 0.02 0.07 -0.04 0.06 -0.03 -0.04 0.09 0.13 -0.04 0.02 -0.01 0.03 -0.06 -0.19 0.02 -0.20 0.01 0.03 -0.05 0.01 -0.17 0.17 0.13 0.33 0.23 0.08 -0.02 -0.07 -0.05 0.03 -0.00 -0.16 0.13 0.09 -0.19 0.01 -0.20 -0.09 0.05 -0.16 -0.04 0.02 -0.01 -0.14 -0.02 -0.17 0.08 0.29 -0.03 0.08 0.31 -0.05 -0.03 -0.02 -0.00 -0.09 0.15 -0.22 0.01 -0.21 0.10 0.02 -0.25 0.05 -0.05 -0.03 -0.04 -0.00 0.00 -0.02 -0.01 0.01 -0.02 0.01 0.00 -0.03 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.06 -0.00 -0.04 0.01 -0.01 0.02 0.01 0.00 0.01 -0.00 0.03 0.03 0.03 -0.62 0.75 0.01 -0.01 0.01 0.03 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 0.00 0.04 0.00 0.02 -0.00 0.03 0.03 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 0.04 -0.05 0.01 -0.01 -0.03 0.01 -0.19 0.03 0.02 0.03 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.06 -0.00 -0.02 -0.02 0.01 0.02 -0.15 0.30 -0.45 0.05 0.01 0.00 0.06 -0.02 0.02 -0.04 0.01 0.06 0.01 -0.09 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.08 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.04 0.03 -0.03 -0.01 0.01 -0.03 0.21 -0.48 0.60 0.04 -0.02 -0.00 0.04 -0.05 -0.03 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.13 0.01 -0.01 0.03 -0.08 -0.03 0.06 0.03 0.02 -0.01 0.18 0.04 0.12 -0.08 -0.01 -0.00 0.12 0.00 -0.02 -0.11 0.06 -0.30 0.01 0.16 0.39 0.07 -0.17 -0.05 0.06 -0.04 -0.12 0.06 -0.04 0.07 -0.00 -0.05 -0.07 0.00 -0.03 -0.04 0.03 -0.01 0.15 -0.01 -0.04 -0.21 -0.06 0.09 -0.22 -0.16 0.20 -0.04 -0.02 -0.02 -0.02 -0.01 -0.03 0.29 -0.13 -0.00 0.30 -0.21 -0.08 0.01 0.33 -0.00 0.08 -0.01 0.03 0.15 -0.02 0.05 -0.02 0.00 0.09 0.12 -0.02 0.01 -0.02 -0.00 -0.14 0.37 -0.00 0.06 0.01 0.05 -0.12 -0.12 0.04 -0.19 -0.24 -0.00 0.08 -0.26 -0.25 0.29 -0.09 0.09 -0.02 -0.19 0.15 0.02 0.17 -0.00 -0.12 -0.00 0.01 -0.08 -0.07 0.07 -0.01 0.04 -0.01 -0.08 -0.16 -0.05 0.06 -0.17 -0.14 0.16 -0.06 -0.04 -0.01 0.04 -0.18 0.17 -0.13 0.07 -0.01 -0.16 0.10 0.14 -0.11 -0.17 -0.09 -0.07 -0.00 0.06 -0.05 0.00 0.06 -0.04 0.02 0.01 -0.16 0.01 0.09 -0.12 -0.08 0.05 0.32 -0.00 -0.06 -0.04 -0.01 0.05 -0.19 0.15 -0.37 0.23 0.04 0.03 0.05 -0.04 -0.01 -0.05 0.13 -0.06 0.06 0.04 -0.13 0.23 -0.03 -0.14 0.19 -0.01 -0.12 -0.05 0.15 -0.08 0.16 -0.04 -0.11 0.21 0.03 -0.05 0.21 0.06 -0.04 -0.06 -0.10 0.03 -0.12 0.15 -0.30 0.11 -0.01 0.00 0.09 -0.02 0.11 -0.16 -0.11 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.02 -0.02 -0.02 0.00 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.20 -0.49 0.63 0.04 -0.00 -0.02 0.00 -0.03 0.03 -0.00 0.01 -0.01 -0.04 0.03 0.00 0.04 -0.00 -0.02 0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.03 0.00 -0.00 0.03 0.01 -0.01 -0.01 0.06 -0.07 0.15 -0.31 0.42 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.04 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.04 -0.01 0.01 -0.05 -0.01 -0.02 0.06 0.08 0.02 -0.12 0.26 0.89 -0.01 -0.01 0.01 -0.01 -0.06 0.02 0.00 -0.07 0.01 0.01 0.02 -0.02 -0.05 0.02 -0.04 -0.01 -0.08 0.01 0.03 0.01 -0.00 0.03 -0.05 -0.06 -0.00 -0.26 -0.02 0.05 0.04 0.01 0.02 0.05 0.00 0.00 0.01 0.00 -0.00 0.01 0.03 -0.02 -0.02 -0.01 0.06 -0.02 -0.01 0.04 -0.00 -0.01 0.11 -0.01 -0.05 -0.03 -0.01 0.01 0.07 -0.03 0.07 -0.10 -0.00 0.04 0.15 0.04 0.10 -0.20 -0.33 0.00 -0.08 0.19 0.66 0.01 0.05 -0.01 0.08 0.19 -0.02 0.13 0.09 -0.12 -0.08 0.02 0.06 -0.09 0.00 0.04 0.06 0.23 0.02 -0.05 0.02 0.06 -0.01 -0.02 -0.05 -0.03 -0.14 -0.08 -0.19 -0.12 -0.05 -0.06 -0.16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 -0.05 0.10 -0.00 0.07 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.03 0.00 -0.02 -0.03 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.00 -0.01 0.06 0.01 -0.01 -0.05 0.06 -0.13 -0.02 0.03 0.05 0.00 -0.00 0.00 0.02 -0.04 -0.08 -0.41 0.65 0.55 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.07 -0.16 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.03 0.01 0.01 0.02 0.10 -0.07 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 -0.05 -0.02 -0.25 -0.49 -0.31 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 -0.03 -0.02 -0.03 -0.09 -0.09 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.19 0.13 0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 0.05 0.04 0.64 0.14 -0.14 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.13 -0.04 -0.02 -0.00 -0.02 -0.20 0.03 -0.10 -0.19 0.19 0.10 0.21 -0.02 -0.07 0.03 -0.18 0.05 0.19 0.12 0.06 0.07 -0.15 0.08 -0.07 -0.01 0.00 0.10 -0.17 -0.09 0.17 0.06 0.03 0.21 0.02 0.07 0.21 0.31 0.35 -0.00 0.09 -0.11 -0.09 0.12 -0.11 0.18 0.15 -0.09 -0.09 0.08 -0.04 0.02 -0.08 0.09 0.03 -0.03 0.15 -0.09 -0.07 -0.02 -0.16 -0.12 0.05 0.01 -0.02 0.00 0.04 -0.10 -0.20 0.11 -0.03 0.01 0.04 -0.01 0.00 -0.18 -0.11 0.12 0.22 0.18 -0.17 0.14 0.10 0.18 -0.06 -0.21 -0.17 -0.15 0.11 -0.04 -0.04 -0.15 -0.21 0.08 0.07 0.07 0.03 -0.03 0.07 -0.11 -0.06 -0.19 -0.13 0.03 -0.01 0.00 -0.23 -0.24 -0.02 0.13 0.08 -0.02 0.10 -0.00 -0.09 -0.05 -0.01 0.09 0.15 0.11 -0.02 -0.03 0.00 0.01 0.05 0.21 0.04 0.02 0.00 -0.04 0.03 -0.00 -0.03 -0.11 -0.06 -0.05 -0.18 0.10 -0.27 -0.28 -0.15 -0.02 0.00 0.00 0.06 0.03 -0.00 -0.02 -0.06 0.02 -0.06 -0.01 -0.04 0.00 0.06 0.02 -0.06 0.13 -0.05 -0.03 0.08 0.06 -0.03 -0.04 -0.02 0.06 -0.12 -0.08 -0.39 -0.21 -0.32 0.03 -0.01 -0.00 0.01 0.02 0.03 0.02 0.25 0.01 -0.06 0.24 -0.07 0.02 -0.00 0.01 0.21 0.28 0.05 0.06 -0.08 0.09 0.03 -0.13 -0.06 -0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.04 -0.17 -0.09 -0.12 -0.19 0.43 0.02 -0.21 0.09 -0.03 0.03 0.01 -0.05 0.03 0.00 -0.03 0.01 0.04 0.04 -0.00 -0.03 -0.01 0.01 -0.02 -0.04 -0.01 0.02 -0.06 0.06 0.05 -0.05 -0.09 -0.02 -0.42 0.32 -0.17 -0.11 -0.15 -0.07 0.07 -0.01 0.01 0.10 0.01 0.05 0.12 -0.06 0.16 0.26 -0.08 0.15 0.04 0.02 0.01 0.13 -0.03 0.10 -0.05 0.15 -0.11 -0.10 -0.22 -0.22 -0.03 -0.01 -0.00 0.05 -0.01 -0.00 -0.02 -0.10 -0.05 -0.02 0.00 -0.04 -0.04 -0.51 0.12 0.02 -0.04 -0.01 0.04 -0.00 -0.04 -0.03 0.02 0.02 0.00 -0.02 0.02 -0.00 -0.06 0.05 0.08 0.07 0.08 0.08 -0.13 -0.08 0.06 0.11 0.03 -0.11 0.09 -0.03 0.04 -0.00 -0.04 -0.05 0.03 -0.00 -0.08 0.02 -0.01 0.05 0.03 0.06 0.06 0.03 0.05 -0.03 0.00 -0.02 -0.02 0.04 0.07 -0.01 0.04 -0.03 -0.03 -0.09 -0.10 0.03 0.00 -0.00 -0.08 0.00 0.01 -0.04 -0.07 -0.03 -0.02 -0.12 -0.12 0.05 0.87 -0.21 -0.01 0.01 -0.02 -0.00 -0.01 0.00 -0.03 0.01 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.02 -0.11 -0.15 -0.07 0.01 -0.04 -0.07 -0.01 0.00 -0.00 0.03 0.00 0.03 -0.38 -0.11 -0.17 0.04 0.00 0.03 0.04 0.03 0.05 -0.02 -0.06 0.01 -0.03 -0.07 0.01 0.04 0.02 0.01 0.16 -0.06 -0.04 -0.02 0.02 -0.02 -0.01 0.08 -0.03 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 0.06 0.04 -0.01 -0.07 0.01 0.77 0.02 0.29 -0.11 -0.00 0.00 -0.02 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.13 -0.08 0.13 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.47 -0.16 0.25 -0.09 -0.11 0.00 0.02 -0.01 0.01 0.01 0.02 0.03 0.05 0.02 0.05 -0.20 -0.04 0.02 0.02 -0.00 0.01 0.11 -0.00 0.08 -0.06 0.01 -0.06 0.05 0.63 0.26 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 0.21 -0.20 0.03 0.02 -0.01 -0.06 -0.01 -0.05 0.03 -0.12 0.12 -0.07 -0.06 -0.05 -0.08 0.14 0.07 0.01 0.08 -0.18 0.01 0.13 -0.03 -0.05 0.06 -0.27 -0.07 -0.05 -0.05 -0.19 0.07 -0.10 0.28 0.13 0.09 0.20 -0.03 0.11 0.18 0.02 0.15 0.02 0.02 -0.02 0.15 0.04 -0.02 0.18 -0.02 0.13 -0.14 0.03 -0.00 0.04 -0.01 0.01 0.01 -0.22 0.09 -0.05 -0.04 -0.01 -0.04 -0.02 -0.03 -0.04 -0.01 0.01 0.02 -0.15 -0.33 0.02 0.38 -0.27 -0.03 -0.02 0.02 0.01 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 -0.28 -0.09 -0.25 -0.03 0.00 -0.04 -0.01 -0.00 -0.00 -0.11 0.03 -0.05 -0.28 -0.19 -0.01 0.01 0.00 0.01 0.02 0.01 0.01 -0.02 0.01 -0.02 0.10 0.01 -0.05 0.01 0.00 0.00 0.27 0.00 -0.05 0.01 -0.01 0.02 0.00 -0.13 0.07 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.02 0.02 0.06 0.68 -0.33 -0.03 0.13 -0.03 -0.09 -0.11 -0.10 0.13 -0.14 -0.09 -0.14 0.10 -0.14 0.09 0.02 0.15 -0.03 0.10 0.15 -0.11 0.11 -0.11 -0.11 0.15 0.35 0.00 -0.01 0.01 -0.12 0.06 -0.03 0.03 0.05 -0.01 -0.03 -0.01 -0.04 0.04 0.00 -0.02 0.02 -0.01 0.01 0.18 -0.02 -0.05 -0.04 0.02 -0.06 -0.04 -0.01 0.02 0.00 0.00 -0.03 0.04 -0.00 0.48 0.00 0.01 0.00 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.04 -0.18 0.14 0.28 -0.33 0.27 -0.07 0.17 -0.09 0.10 0.06 0.25 -0.09 -0.19 -0.18 0.15 0.20 -0.18 -0.08 -0.20 0.19 -0.02 -0.07 -0.02 -0.11 -0.30 0.31 0.02 -0.01 0.03 -0.03 0.00 0.02 0.02 -0.01 0.03 -0.06 0.00 -0.03 0.35 0.07 0.10 0.01 0.01 0.00 -0.03 0.02 0.02 -0.14 0.23 -0.30 0.03 0.02 -0.02 -0.02 -0.00 0.01 -0.04 -0.05 -0.14 0.01 0.00 0.01 0.02 -0.01 0.03 -0.01 -0.01 0.01 0.02 0.12 -0.20 0.09 0.09 0.12 -0.06 -0.01 0.06 0.03 0.10 -0.00 0.07 -0.02 -0.02 0.02 -0.08 -0.04 -0.12 0.01 -0.01 -0.18 0.14 -0.16 -0.15 -0.04 -0.12 -0.02 -0.03 -0.01 -0.03 0.02 0.01 0.12 0.09 0.01 0.04 -0.01 0.03 0.21 0.07 0.14 0.01 -0.00 0.01 0.21 -0.03 -0.08 0.01 0.06 -0.10 -0.06 0.00 0.03 0.00 -0.01 -0.03 0.07 0.13 0.71 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.02 -0.26 0.10 -0.23 0.14 -0.05 0.05 0.02 -0.04 -0.04 -0.02 0.02 -0.03 -0.03 0.07 -0.05 0.05 -0.05 0.12 -0.05 0.00 -0.25 0.12 -0.23 0.17 0.01 0.06 0.03 0.04 0.01 -0.18 0.08 -0.02 -0.01 0.01 -0.02 -0.04 0.02 -0.03 -0.29 -0.04 -0.13 0.00 0.00 0.01 0.29 -0.02 -0.09 -0.01 -0.07 0.13 0.04 -0.01 0.01 0.01 -0.01 -0.03 0.07 -0.02 0.70 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.04 0.17 -0.04 0.00 0.04 -0.01 -0.01 -0.02 -0.03 -0.02 0.01 0.01 0.05 -0.03 0.02 0.01 0.06 0.03 -0.02 -0.02 0.01 -0.01 -0.11 -0.26 0.03 -0.02 -0.06 -0.00 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.07 -0.02 -0.00 0.67 0.08 0.21 -0.00 0.00 -0.00 0.03 0.00 -0.01 -0.16 0.30 -0.51 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.06 -0.00 0.00 0.01 0.08 -0.01 0.02 0.00 -0.00 0.00 0.00 0.03 0.00 0.04 0.01 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.44 -0.26 0.45 0.00 0.00 -0.01 0.00 0.00 0.00 -0.23 0.11 -0.15 -0.12 -0.12 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.00 -0.17 0.23 0.28 0.01 -0.01 0.01 -0.12 0.09 -0.17 0.04 0.01 -0.03 0.05 -0.14 0.40 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.01 0.14 0.03 -0.03 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.26 0.58 0.21 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.16 -0.10 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.24 -0.30 0.00 -0.00 0.00 -0.20 -0.24 0.44 0.01 0.01 0.01 0.00 -0.06 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.02 0.01 0.23 0.05 -0.02 0.00 0.00 -0.10 0.02 0.08 -0.04 0.32 0.21 -0.23 -0.02 -0.29 0.00 -0.32 0.20 0.39 0.01 -0.16 0.06 0.02 0.04 0.33 -0.21 -0.07 0.01 0.00 0.01 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.06 0.01 -0.02 0.06 -0.01 -0.02 0.01 -0.00 0.00 -0.05 -0.01 -0.00 -0.09 0.11 -0.13 -0.04 -0.01 0.02 0.00 0.00 -0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.37 -0.03 -0.15 0.07 0.02 0.01 0.00 -0.01 -0.01 -0.03 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.03 0.02 -0.03 -0.00 -0.02 0.03 -0.27 -0.08 0.09 0.14 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.00 -0.03 -0.00 0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.49 0.50 0.46 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.18 -0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.36 -0.06 0.03 -0.17 -0.03 -0.06 0.00 0.02 0.02 0.07 0.00 0.06 0.01 -0.00 0.00 -0.01 -0.02 -0.05 0.07 0.01 0.06 -0.20 0.15 0.21 0.06 0.09 0.05 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.03 0.03 0.03 0.00 -0.00 -0.01 -0.05 -0.01 0.01 -0.36 0.32 0.31 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.12 -0.03 0.01 0.00 0.00 0.00 0.00 0.02 -0.00 0.69 0.04 -0.05 0.40 0.10 -0.36 -0.05 0.08 0.08 -0.03 -0.01 0.01 -0.04 -0.12 0.09 -0.21 0.00 -0.02 -0.01 0.07 -0.01 -0.13 0.28 0.46 0.00 0.00 -0.00 -0.06 0.02 0.04 -0.08 -0.04 -0.03 0.04 -0.03 0.02 0.13 -0.03 0.05 -0.01 0.00 -0.01 0.21 0.08 0.07 0.02 0.03 0.00 -0.05 0.04 -0.08 -0.01 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 0.06 -0.01 0.43 0.06 -0.04 0.03 -0.03 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.30 0.04 -0.00 0.03 0.02 0.00 0.00 0.00 -0.12 0.06 -0.12 0.12 0.11 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.46 -0.26 -0.26 -0.00 0.01 0.00 0.53 -0.20 0.33 0.03 0.02 -0.00 0.02 -0.13 0.13 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 -0.01 -0.14 -0.04 0.03 -0.00 0.00 -0.22 0.49 -0.22 0.03 -0.11 -0.05 0.06 -0.02 0.07 0.01 -0.14 0.09 0.05 -0.00 0.02 0.07 -0.09 0.08 0.00 -0.51 -0.10 -0.01 -0.02 -0.01 -0.14 0.06 -0.03 0.10 0.04 0.03 0.01 0.02 0.01 -0.14 -0.02 -0.06 0.00 0.02 -0.01 -0.17 -0.09 -0.03 0.14 -0.11 -0.07 0.06 -0.05 0.09 0.01 -0.01 0.01 0.04 -0.04 0.10 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.40 0.02 0.01 0.12 0.27 0.33 0.00 -0.10 -0.08 -0.05 -0.02 -0.07 -0.01 -0.03 -0.01 -0.04 -0.04 -0.04 -0.06 -0.04 -0.07 -0.13 0.48 0.20 0.01 0.03 0.01 0.00 0.00 0.00 0.11 0.03 0.03 -0.01 -0.02 -0.01 0.12 0.04 0.06 -0.00 0.01 0.01 0.01 -0.02 -0.04 -0.12 0.07 0.07 0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.05 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.02 0.62 0.12 -0.07 -0.04 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 0.00 -0.00 0.01 0.45 0.77 -0.04 0.01 0.02 0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 -0.03 0.01 0.22 -0.02 0.06 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.14 0.13 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.33 0.06 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.23 0.03 0.22 0.02 0.00 -0.00 0.00 0.00 0.00 0.09 -0.04 0.06 0.11 0.07 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.00 -0.03 0.63 0.23 0.12 -0.00 0.01 -0.00 0.60 -0.14 0.12 -0.02 -0.01 -0.00 -0.01 0.07 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.01 -0.06 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.24 0.11 -0.01 0.55 0.17 0.20 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.08 0.06 0.13 0.00 -0.01 0.02 -0.04 -0.12 0.06 0.01 -0.03 0.01 0.04 0.26 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 -0.04 -0.10 0.50 0.41 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.01 0.09 -0.03 -0.05 -0.01 -0.02 -0.01 -0.54 0.24 -0.02 -0.23 -0.07 -0.09 0.01 -0.00 0.01 -0.10 -0.05 -0.06 -0.00 -0.00 -0.01 -0.04 -0.01 0.09 -0.03 0.11 -0.14 0.06 -0.01 0.05 0.03 -0.06 0.01 0.09 0.62 -0.15 0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 0.02 0.02 0.04 -0.22 -0.17 0.08 -0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.00 0.00 0.02 0.00 -0.30 0.05 0.15 0.04 0.10 0.06 -0.14 0.06 -0.00 -0.08 -0.02 -0.03 -0.03 0.02 -0.05 0.40 0.20 0.23 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.11 -0.41 0.54 0.02 -0.00 0.02 0.01 -0.01 0.00 0.02 0.16 -0.04 -0.01 -0.01 -0.01 0.11 0.01 -0.03 0.00 0.01 0.01 0.01 -0.08 -0.06 -0.20 0.06 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.05 -0.02 -0.10 0.23 0.55 0.35 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.05 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.04 -0.01 0.67 0.06 -0.16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.02 0.01 -0.02 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.05 -0.00 0.01 -0.00 -0.21 0.04 0.82 0.02 0.04 0.03 -0.01 0.01 -0.00 0.01 0.00 0.00 0.02 -0.00 0.01 -0.22 -0.08 -0.10 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.13 -0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.06 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.36 0.14 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.01 -0.19 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.09 -0.04 -0.00 -0.11 -0.03 -0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.04 -0.16 0.46 0.47 -0.00 0.01 -0.01 -0.13 -0.32 0.55 -0.00 0.01 -0.01 -0.02 -0.11 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 -0.08 -0.06 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.66 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.04 -0.01 -0.02 0.04 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.41 0.09 0.28 -0.00 0.00 -0.00 0.41 0.08 -0.33 0.00 0.01 -0.00 -0.00 -0.09 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.03 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.06 0.03 -0.04 -0.01 0.00 -0.02 0.78 -0.35 0.38 0.01 0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.18 0.04 0.09 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.11 -0.11 0.18 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.11 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.02 0.04 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.10 0.58 -0.49 -0.00 -0.00 -0.00 0.05 0.56 0.28 0.00 -0.00 -0.00 -0.03 0.06 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.05 0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.02 -0.02 0.01 0.03 0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.07 -0.46 0.43 0.00 -0.00 0.00 0.05 0.66 0.38 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.04 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 -0.04 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.02 -0.01 -0.06 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.76 0.59 0.22 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.66 0.05 0.75 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.00 -0.04 0.01 0.04 -0.03 0.01 0.00 0.00 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.25 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.05 0.02 0.00 0.94 -0.10 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 -0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.20 0.27 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.02 -0.02 0.90 0.01 0.14 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.64 -0.13 -0.30 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.01 0.01 0.55 0.42 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.26 0.96 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 0.04 0.13 0.70 -0.70 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.42 0.83 -0.21 -0.02 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.05 0.01 0.28 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 -0.42 0.64 0.51 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.04 -0.03 -0.38 -0.02 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.63 -0.09 -0.27 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.04 -0.04 -0.58 -0.43 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1236.82964 4939.52365 5321.36301 0.99999 0.00236 -0.00247 -0.00234 0.99998 0.00632 0.00249 -0.00631 0.99998 asymmetric 1 0.07003 0.01753 0.01628 1.45917 0.36537 0.33915 452030.7 13.50 26.42 47.20 61.21 75.69 83.52 98.34 117.76 137.72 149.43 183.28 204.49 252.71 269.60 320.12 351.32 403.34 440.38 471.35 481.83 509.03 525.60 530.71 557.14 600.67 616.91 646.46 700.15 711.44 739.55 777.50 827.66 934.37 954.75 1068.98 1256.65 1291.59 1383.57 1413.79 1563.37 1653.80 1953.59 2025.82 2293.18 2320.60 2332.09 2355.35 2412.88 2488.30 2558.93 2890.01 3649.88 3931.16 4815.82 5136.03 5338.32 5406.11 5488.59 5502.68 5567.36 5580.06 5606.64 5627.28 0.172169 0.192287 0.193232 0.119884 -783.729832 -783.709714 -783.708770 -783.782118 120.662 65.282 154.373 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.853 118.885 59.320 81.099 1 0.593 1.987 8.137 2 0.593 1.986 6.804 3 0.594 1.983 5.652 4 0.595 1.980 5.137 5 0.596 1.977 4.717 6 0.596 1.974 4.522 7 0.598 1.969 4.200 8 0.600 1.962 3.846 9 0.603 1.952 3.540 10 0.605 1.946 3.381 11 0.611 1.926 2.985 12 0.616 1.911 2.775 13 0.628 1.872 2.374 14 0.632 1.857 2.254 15 0.648 1.807 1.939 16 0.660 1.772 1.772 17 0.680 1.710 1.532 18 0.696 1.662 1.383 19 0.711 1.620 1.272 20 0.716 1.606 1.236 21 0.730 1.567 1.149 22 0.739 1.544 1.099 23 0.741 1.536 1.085 24 0.756 1.497 1.011 25 0.781 1.432 0.901 26 0.790 1.408 0.863 27 0.808 1.362 0.798 28 0.843 1.280 0.692 29 0.850 1.262 0.672 30 0.869 1.219 0.624 31 0.895 1.161 0.564 32 0.932 1.085 0.494 0.719957e-55 -55.142693 -126.970743 0.112114e+25 24.049658 55.376384 0.380855e-69 -69.419240 -159.843708 1 0.220794e+02 1.343987 3.094644 2 0.112821e+02 1.052389 2.423215 3 0.631069e+01 0.800077 1.842245 4 0.486205e+01 0.686819 1.581460 5 0.392857e+01 0.594235 1.368276 6 0.355817e+01 0.551226 1.269245 7 0.301827e+01 0.479757 1.104682 8 0.251556e+01 0.400635 0.922496 9 0.214579e+01 0.331587 0.763508 10 0.197456e+01 0.295471 0.680347 11 0.160143e+01 0.204509 0.470900 12 0.142981e+01 0.155278 0.357542 13 0.114523e+01 0.058893 0.135606 14 0.106908e+01 0.029010 0.066798 15 0.888101e+00 -0.051538 -0.118670 16 0.801475e+00 -0.096110 -0.221301 17 0.685699e+00 -0.163867 -0.377317 18 0.619196e+00 -0.208172 -0.479333 19 0.571181e+00 -0.243226 -0.560048 20 0.556252e+00 -0.254728 -0.586533 21 0.520196e+00 -0.283833 -0.653550 22 0.499950e+00 -0.301073 -0.693246 23 0.493954e+00 -0.306313 -0.705312 24 0.464541e+00 -0.332976 -0.766706 25 0.421394e+00 -0.375312 -0.864187 26 0.406755e+00 -0.390667 -0.899544 27 0.381881e+00 -0.418071 -0.962645 28 0.341722e+00 -0.466327 -1.073757 29 0.334002e+00 -0.476251 -1.096609 30 0.315748e+00 -0.500659 -1.152810 31 0.293081e+00 -0.533013 -1.227307 32 0.266153e+00 -0.574869 -1.323685 0.593077e+10 9.773111 22.503420 1 0.225850e+02 1.353821 3.117288 2 0.117932e+02 1.071630 2.467519 3 0.683047e+01 0.834450 1.921393 4 0.538769e+01 0.731403 1.684117 5 0.446026e+01 0.649360 1.495208 6 0.409312e+01 0.612055 1.409309 7 0.355940e+01 0.551377 1.269592 8 0.306477e+01 0.486398 1.119973 9 0.270327e+01 0.431890 0.994463 10 0.253689e+01 0.404301 0.930937 11 0.217767e+01 0.337993 0.778258 12 0.201471e+01 0.304213 0.700477 13 0.174962e+01 0.242944 0.559399 14 0.168023e+01 0.225367 0.518928 15 0.151918e+01 0.181609 0.418169 16 0.144465e+01 0.159762 0.367867 17 0.134864e+01 0.129895 0.299094 18 0.129587e+01 0.112560 0.259180 19 0.125911e+01 0.100064 0.230405 20 0.124794e+01 0.096194 0.221495 21 0.122153e+01 0.086904 0.200103 22 0.120707e+01 0.081733 0.188197 23 0.120284e+01 0.080210 0.184690 24 0.118249e+01 0.072799 0.167626 25 0.115389e+01 0.062165 0.143139 26 0.114455e+01 0.058636 0.135015 27 0.112915e+01 0.052753 0.121468 28 0.110562e+01 0.043605 0.100405 29 0.110130e+01 0.041904 0.096488 30 0.109135e+01 0.037965 0.087417 31 0.107957e+01 0.033249 0.076559 32 0.106643e+01 0.027930 0.064312 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.204105e+07 6.309855 14.528977 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9657 -0.0243 -2.0099 3.5827 20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660 42.6661 -14.9696 -27.6965 4.9716 -2.3180 2.7660 -255.7149 -2.1369 8.7671 39.1952 -47.9660 -59.5792 -7.1755 -1.5659 -40.4481 -5.0484 -475.6354 -323.9176 -250.5527 303.5393 98.2466 9.3056 13.4235 -11.6385 12.0844 -258.6572 -425.8507 -84.2439 70.4510 -55.6792 5.2611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020014 1.683E-9 1.166E-5 0.1721694 0.1922874 -783.709714 -783.7087698 -783.7821175 23.647052,-4.7970225,-18.8500295,-17.5167438,-3.7751703,-2.8414532 C01 [X(B1F3H13O6)] 1.1868611 -0.2313366 0.7243376 2.1298663 -0.070399 -0.1133856 -0.1579482 1.8516469 0.0316118 -0.2293172 0.0260145 1.757093 -0.6995897 -0.1028663 0.2117872 -0.1334488 -0.628316 0.2411374 0.2799733 0.2409139 -0.7696659 -1.034131 0.148068 -0.1658032 0.159563 -0.4766428 0.0092866 -0.2405892 0.0277052 -0.7021589 -0.623968 -0.0467855 -0.0057356 0.0217906 -1.0096571 -0.2116783 0.0393409 -0.2260502 -0.5098725 -1.5695779 0.2124664 -0.0467844 0.1536348 -0.613498 -0.1886159 -0.0488597 -0.1288526 -0.628469 0.6293987 -0.1246931 -0.0735471 -0.1367418 0.3369788 0.0546346 -0.1337678 0.0753812 0.4576665 1.6919571 -0.0011553 0.4587763 0.1938658 0.2744276 0.0599284 0.5940368 -0.0201432 0.4329424 0.3167035 0.0511613 0.0080879 0.0681805 0.2983785 0.0344598 -0.0092957 0.0458321 0.3391879 0.2891419 -0.0784974 -0.0130316 -0.0336127 0.3337622 0.0095666 -0.009895 0.0142296 0.3745211 0.3684629 0.0616194 -0.0375588 0.0291082 0.3282965 0.0594804 -0.0067489 0.0523324 0.3204026 -1.2686866 0.1821061 -0.1850253 0.1393008 -0.7097177 0.0983851 -0.2389932 0.1497964 -0.5955566 0.3103914 0.0156673 -0.0473454 0.0320275 0.3376972 -0.0061285 -0.0508404 -0.030371 0.3074116 -0.6564143 -0.2229776 -0.0251993 -0.2111115 -1.0700327 0.0876618 0.0242299 0.0751116 -0.7177984 0.6247358 0.4484826 0.1963389 0.403034 0.9650579 0.2713653 0.2224402 0.346292 0.3924892 0.6003265 -0.3667619 0.1121801 -0.475563 0.7476116 -0.201895 0.1273301 -0.18642 0.3553223 0.3469272 0.0466789 -0.0388307 0.0983769 0.9509515 -0.519413 -0.0834615 -0.5736572 0.695846 -0.710649 -0.0616941 -0.0554969 -0.0592195 -0.7943164 -0.1383556 -0.0754095 -0.1901159 -0.6495714 0.4433844 -0.1842766 -0.0553078 -0.180294 0.4279868 0.0579219 -0.0438104 0.0673987 0.3550928 -0.6760707 0.0519133 -0.0845637 0.0835824 -0.6995677 -0.0044308 -0.0999831 -0.006175 -0.5961465 0.3107321 0.0622063 -0.0041149 0.0510589 0.2959721 0.0500847 0.0157464 0.0351862 0.3371503 -0.6521727 -0.0532432 0.0605229 -0.0669666 -0.8364212 0.130611 0.0599654 0.1392638 -0.6665704 0.5350284 0.0352444 -0.100085 0.0283585 0.3274188 0.0269133 -0.0888991 0.0356452 0.3221802 0.2942038 -0.0022639 0.004122 -0.0069758 0.3619833 0.0474682 -0.0031922 0.0306824 0.3885036 68.9978529|-2.7200685|62.6383576|-0.0400268|-1.2902052|56.4156455 -0.000006153 -0.000020206 -0.000005539 -0.000002851 0.000003635 0.000008675 -0.000008655 0.000015848 0.000000526 0.000010288 0.000014184 0.000007471 0.000006025 0.000004500 -0.000025907 0.000009456 -0.000019493 -0.000011216 -0.000006754 -0.000006854 0.000018391 0.000013717 -0.000015693 0.000009490 0.000002167 0.000003019 0.000000767 0.000002352 -0.000006335 0.000001930 0.000001391 0.000007894 -0.000010147 -0.000000633 0.000004271 0.000003494 -0.000011864 0.000001720 0.000008798 0.000012540 0.000008365 0.000002580 0.000007821 -0.000019128 0.000009352 0.000007008 -0.000007265 -0.000004964 -0.000024272 -0.000001454 -0.000003600 0.000017550 -0.000000879 0.000000528 -0.000029018 0.000041640 -0.000018770 0.000010526 -0.000014337 0.000005595 -0.000011928 0.000007893 0.000001081 0.000003569 0.000001976 -0.000004096 -0.000002280 -0.000003301 0.000005559 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; 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/ CONF36 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 46 659.4233551354 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) -0.0199465274 0.000000 1.384809 0.000000 1.409286 2.309627 0.000000 1.399735 2.292079 2.310482 0.000000 1.517214 2.361499 2.339133 2.372662 0.000000 2.781778 3.094020 1.806007 3.251212 4.063593 0.000000 2.241548 2.940149 3.297181 2.593029 1.077503 4.960022 0.000000 6.365368 6.513235 7.474872 6.585642 5.144809 9.119253 4.255183 0.000000 4.379966 4.779299 4.351283 3.472679 5.715454 3.617168 6.060573 9.930659 0.000000 4.602023 3.564978 4.594359 5.203752 5.804988 3.729501 6.500929 9.772100 5.495704 0.000000 3.446493 4.004097 4.588637 3.398963 2.438140 6.186915 1.360968 3.287425 6.742544 7.537464 0.000000 3.714084 4.282868 4.909740 3.292173 3.031536 6.367828 2.013909 3.739372 6.385287 7.726227 0.962953 0.000000 3.381348 3.431791 2.677868 3.636933 4.794085 0.981529 5.614611 9.713955 3.215852 3.268909 6.771370 6.861368 0.000000 3.323586 3.491985 2.903457 3.168063 4.800877 1.611486 5.473531 9.562658 2.196436 3.737371 6.500195 6.449261 1.034612 0.000000 4.159890 4.482108 5.338004 4.245885 3.078896 6.937411 2.062835 2.350428 7.594895 7.932457 0.989873 1.591357 7.506829 7.282394 0.000000 3.413060 3.045232 2.967147 3.847768 4.821104 1.610022 5.629039 9.532093 3.792614 2.241670 6.778397 6.910952 1.032571 1.687733 7.412317 0.000000 3.537880 3.840960 3.564774 2.779109 4.945207 2.877903 5.355466 9.277811 0.963211 4.672867 6.132568 5.867642 2.509718 1.484641 6.951279 2.981099 0.000000 2.921062 3.397223 3.214575 1.918879 4.214841 3.062807 4.510541 8.382169 1.577411 4.986890 5.210539 4.913270 2.972122 2.067441 6.046685 3.379172 0.971210 0.000000 5.579045 5.638030 6.756877 5.798642 4.465161 8.339135 3.573843 0.963417 9.122269 8.862450 2.655105 3.113613 8.888269 8.726761 1.665912 8.669600 8.444894 7.568056 0.000000 5.922898 5.755939 7.143695 6.203016 4.934558 8.633024 4.129109 1.549178 9.454491 8.744691 3.349621 3.758139 9.119999 8.986111 2.386339 8.796423 8.739285 7.905725 0.963073 0.000000 3.700009 2.782512 3.634380 4.348351 4.944429 2.842080 5.686920 9.173008 4.883940 0.962430 6.780111 6.984476 2.504361 3.006449 7.242011 1.484528 4.005897 4.242981 8.278868 8.250378 0.000000 3.136307 1.997100 3.387098 3.864812 4.264675 3.096874 4.928470 8.247213 5.033698 1.582497 5.969477 6.202499 2.977709 3.326858 6.368169 2.080865 4.097812 4.115903 7.346064 7.292644 0.968369 0.000000 2.104095 3.123060 2.370861 2.930793 0.965837 4.176651 1.696347 5.491098 6.070618 6.360844 2.927570 3.568304 5.026154 5.111582 3.583165 5.185226 5.356901 4.666670 4.940391 5.504068 5.463609 4.886040 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:.0456,.0608,.4679;.243,-1.0636,-.3159;.9828,.1294,1.5182;.0898,1.2233,-.3105;-1.3176,-.0345,1.1271;2.7454,.0311,1.1374;-2.1749,.3408,.593;-6.2501,-.5574,-.239;3.0875,2.6352,-1.3496;3.2011,-2.8567,-1.1783;-3.2754,.8281,-.0423;-3.1646,1.4985,-.7247;3.4258,-.0207,.4318;3.2219,.7559,-.2207;-4.0426,.2487,-.278;3.2731,-.9222,-.0479;2.6811,1.787,-1.1418;1.7205,1.9039,-1.0587;-5.3747,-.6921,-.618;-5.4317,-1.4619,-1.1939;2.7682,-2.1864,-.6402;1.8123,-2.2025,-.7942;-1.3241,.229,2.0563; 1.4591672 0.3653675 0.3391502 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= 1.73D-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 -783.902001375190 -783.902001375 1 7.815333323101e+02 -3.165560930182e+03 9.407221878887e+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. PT44.700S Wed Jun 28 09:31:08 2023 -24.79726 -24.78916 -24.78554 -19.34149 -19.32425 -19.29446 -19.29228 -19.28833 -19.27938 -7.01499 -1.35141 -1.30901 -1.30287 -1.24767 -1.22113 -1.18335 -1.17900 -1.17852 -1.16362 -0.75131 -0.74710 -0.74504 -0.73419 -0.70899 -0.70717 -0.70553 -0.68940 -0.67862 -0.65154 -0.64854 -0.60362 -0.59136 -0.56970 -0.56052 -0.55815 -0.55376 -0.54417 -0.53789 -0.53567 -0.52681 -0.51501 -0.50670 -0.48969 -0.48756 -0.48595 -0.47105 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06046 -0.04945 -0.03760 -0.02143 -0.01831 -0.00406 -0.00115 0.00472 0.01365 0.01545 0.01694 0.02520 0.03539 0.03914 0.04990 0.05078 0.05880 0.06267 0.07028 0.07469 0.07969 0.08506 0.09241 0.09543 0.10000 0.10823 0.11801 0.12432 0.12685 0.12792 0.13937 0.15757 0.15918 0.16221 0.16955 0.17579 0.18405 0.19451 0.20542 0.20806 0.22090 0.22666 0.23813 0.24670 0.25942 0.27519 0.29892 0.33413 0.34567 0.34834 0.36072 0.36343 0.37058 0.37618 0.38209 0.39003 0.39705 0.40217 0.41796 0.42633 0.44030 0.44484 0.46133 0.46537 0.48516 0.49567 0.50914 0.51965 0.62850 0.76351 0.76934 0.78657 0.78919 0.81139 0.81582 0.83257 0.83530 0.84804 0.86312 0.86436 0.87241 0.88978 0.89059 0.90256 0.91215 0.92444 0.93502 0.95052 1.01517 1.06214 1.08453 1.11408 1.11681 1.12219 1.13354 1.14242 1.15373 1.18108 1.18979 1.20185 1.22905 1.23761 1.25633 1.26335 1.27208 1.28135 1.29047 1.29207 1.29466 1.31337 1.31371 1.32785 1.33570 1.34467 1.36410 1.38128 1.39486 1.40072 1.42832 1.44487 1.47436 1.48015 1.50546 1.54531 1.56369 1.58094 1.60419 1.65962 1.70576 1.72603 1.75615 1.77628 1.83187 1.84232 1.85984 1.86825 1.87323 1.88510 1.92255 1.93826 1.96474 1.98854 2.03692 2.05822 2.09182 2.10350 2.13707 2.13916 2.18425 2.20073 2.21193 2.24316 2.26596 2.32955 2.34051 2.34941 2.42678 2.45886 2.51226 2.51848 2.54942 2.58811 2.59281 2.67322 2.70869 2.92203 2.95334 2.98186 2.98569 2.99367 2.99437 3.02015 3.02666 3.07176 3.08744 3.09144 3.11755 3.13590 3.16540 3.18855 3.20288 3.30946 3.44602 3.54375 3.55808 3.56864 3.57631 3.60776 3.63077 3.64987 3.66157 3.66587 3.67524 3.67770 3.69395 3.69941 3.71856 3.73171 3.75164 3.75531 3.76201 3.76928 3.82838 3.84030 3.95135 4.10145 4.12016 4.23478 4.50572 4.51639 4.78693 4.79066 4.79591 4.82238 4.88532 4.94455 5.12757 5.14244 5.20759 5.21574 5.33262 5.47904 5.47998 5.49613 5.51784 5.54040 5.64489 5.73930 6.15908 6.16747 6.24022 6.25084 6.32576 6.35892 6.42214 6.46910 6.48406 14.39634 49.70099 49.70813 49.73444 49.73994 49.74726 49.77918 66.68109 66.69557 66.70455 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 1.006855 -0.354668 -0.446391 -0.415378 -0.749361 0.332005 0.612785 0.313805 0.334257 0.349510 -0.725769 0.310694 -0.478600 0.472679 0.505397 0.486850 -0.620122 0.333352 -0.627400 0.316590 -0.636989 0.336586 0.343314 1.00000 -2.9657 -0.0243 -2.0099 3.5827 20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660 42.6661 -14.9696 -27.6965 4.9716 -2.3180 2.7660 -255.7149 -2.1370 8.7671 39.1951 -47.9660 -59.5792 -7.1755 -1.5659 -40.4481 -5.0484 -475.6351 -323.9176 -250.5527 303.5393 98.2466 9.3056 13.4235 -11.6385 12.0844 -258.6572 -425.8507 -84.2439 70.4511 -55.6792 5.2611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF36 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=1.458e-09 Dipole=1.1868615,-0.2313366,0.7243376 Quadrupole=23.6470513,-4.7970219,-18.8500295,-17.5167444,-3.7751715,-2.8414536 PG=C01 [X(B1F3H13O6)] 0 -0.0869667094 -0.0101037862 -0.4549084443 0 -0.54258086 -0.7892127014 0.5953775141 0 -1.0705241352 0.1371091416 -1.4534219268 0 0.3426332315 1.2405937559 0.0038480796 0 1.0815838874 -0.7155387923 -1.1173212505 0 -2.7102109748 0.7406440852 -0.9964383922 0 2.0720033945 -0.5477416015 -0.727543462 0 5.7040243138 -2.5807697717 0.1566539089 0 -1.8862987541 3.7944028363 0.7584498933 0 -3.7957282594 -1.2091892221 1.9917017181 0 3.3392176979 -0.338772305 -0.2772825893 0 3.5350194729 0.4646840878 0.2160715372 0 -3.2802375367 1.0875053681 -0.2766074675 0 -2.7583179226 1.8726721469 0.1494615946 0 3.8992609514 -1.0775067802 0.0698070031 0 -3.3717270569 0.3221774046 0.4104919471 0 -1.8052795098 2.8346048915 0.7581988402 0 -0.8762027326 2.5915417532 0.6133370224 0 4.8846966194 -2.3163005494 0.5890075774 0 4.7577224831 -2.9068843853 1.3390725774 0 -3.2369260259 -0.8693678056 1.2856332331 0 -2.3267942392 -1.1782773819 1.4038456763 0 1.0611558937 -0.6881861676 -2.0825550982 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; 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/ CONF36 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 46 659.4233551354 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) -0.0199465274 0.000000 1.384809 0.000000 1.409286 2.309627 0.000000 1.399735 2.292079 2.310482 0.000000 1.517214 2.361499 2.339133 2.372662 0.000000 2.781778 3.094020 1.806007 3.251212 4.063593 0.000000 2.241548 2.940149 3.297181 2.593029 1.077503 4.960022 0.000000 6.365368 6.513235 7.474872 6.585642 5.144809 9.119253 4.255183 0.000000 4.379966 4.779299 4.351283 3.472679 5.715454 3.617168 6.060573 9.930659 0.000000 4.602023 3.564978 4.594359 5.203752 5.804988 3.729501 6.500929 9.772100 5.495704 0.000000 3.446493 4.004097 4.588637 3.398963 2.438140 6.186915 1.360968 3.287425 6.742544 7.537464 0.000000 3.714084 4.282868 4.909740 3.292173 3.031536 6.367828 2.013909 3.739372 6.385287 7.726227 0.962953 0.000000 3.381348 3.431791 2.677868 3.636933 4.794085 0.981529 5.614611 9.713955 3.215852 3.268909 6.771370 6.861368 0.000000 3.323586 3.491985 2.903457 3.168063 4.800877 1.611486 5.473531 9.562658 2.196436 3.737371 6.500195 6.449261 1.034612 0.000000 4.159890 4.482108 5.338004 4.245885 3.078896 6.937411 2.062835 2.350428 7.594895 7.932457 0.989873 1.591357 7.506829 7.282394 0.000000 3.413060 3.045232 2.967147 3.847768 4.821104 1.610022 5.629039 9.532093 3.792614 2.241670 6.778397 6.910952 1.032571 1.687733 7.412317 0.000000 3.537880 3.840960 3.564774 2.779109 4.945207 2.877903 5.355466 9.277811 0.963211 4.672867 6.132568 5.867642 2.509718 1.484641 6.951279 2.981099 0.000000 2.921062 3.397223 3.214575 1.918879 4.214841 3.062807 4.510541 8.382169 1.577411 4.986890 5.210539 4.913270 2.972122 2.067441 6.046685 3.379172 0.971210 0.000000 5.579045 5.638030 6.756877 5.798642 4.465161 8.339135 3.573843 0.963417 9.122269 8.862450 2.655105 3.113613 8.888269 8.726761 1.665912 8.669600 8.444894 7.568056 0.000000 5.922898 5.755939 7.143695 6.203016 4.934558 8.633024 4.129109 1.549178 9.454491 8.744691 3.349621 3.758139 9.119999 8.986111 2.386339 8.796423 8.739285 7.905725 0.963073 0.000000 3.700009 2.782512 3.634380 4.348351 4.944429 2.842080 5.686920 9.173008 4.883940 0.962430 6.780111 6.984476 2.504361 3.006449 7.242011 1.484528 4.005897 4.242981 8.278868 8.250378 0.000000 3.136307 1.997100 3.387098 3.864812 4.264675 3.096874 4.928470 8.247213 5.033698 1.582497 5.969477 6.202499 2.977709 3.326858 6.368169 2.080865 4.097812 4.115903 7.346064 7.292644 0.968369 0.000000 2.104095 3.123060 2.370861 2.930793 0.965837 4.176651 1.696347 5.491098 6.070618 6.360844 2.927570 3.568304 5.026154 5.111582 3.583165 5.185226 5.356901 4.666670 4.940391 5.504068 5.463609 4.886040 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:.0456,.0608,.4679;.243,-1.0636,-.3159;.9828,.1294,1.5182;.0898,1.2233,-.3105;-1.3176,-.0345,1.1271;2.7454,.0311,1.1374;-2.1749,.3408,.593;-6.2501,-.5574,-.239;3.0875,2.6352,-1.3496;3.2011,-2.8567,-1.1783;-3.2754,.8281,-.0423;-3.1646,1.4985,-.7247;3.4258,-.0207,.4318;3.2219,.7559,-.2207;-4.0426,.2487,-.278;3.2731,-.9222,-.0479;2.6811,1.787,-1.1418;1.7205,1.9039,-1.0587;-5.3747,-.6921,-.618;-5.4317,-1.4619,-1.1939;2.7682,-2.1864,-.6402;1.8123,-2.2025,-.7942;-1.3241,.229,2.0563; 1.4591672 0.3653675 0.3391502 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= 1.73D-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 -783.902001375190 -783.902001375 1 7.815333323101e+02 -3.165560930182e+03 9.407221878887e+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. PT876.900S Wed Jun 28 09:33:13 2023 -24.79726 -24.78916 -24.78554 -19.34149 -19.32425 -19.29446 -19.29228 -19.28833 -19.27938 -7.01499 -1.35141 -1.30901 -1.30287 -1.24767 -1.22113 -1.18335 -1.17900 -1.17852 -1.16362 -0.75131 -0.74710 -0.74504 -0.73419 -0.70899 -0.70717 -0.70553 -0.68940 -0.67862 -0.65154 -0.64854 -0.60362 -0.59136 -0.56970 -0.56052 -0.55815 -0.55376 -0.54417 -0.53789 -0.53567 -0.52681 -0.51501 -0.50670 -0.48969 -0.48756 -0.48595 -0.47105 -0.13544 -0.12034 -0.10159 -0.10017 -0.08067 -0.06046 -0.04945 -0.03760 -0.02143 -0.01831 -0.00406 -0.00115 0.00472 0.01365 0.01545 0.01694 0.02520 0.03539 0.03914 0.04990 0.05078 0.05880 0.06267 0.07028 0.07469 0.07969 0.08506 0.09241 0.09543 0.10000 0.10823 0.11801 0.12432 0.12685 0.12792 0.13937 0.15757 0.15918 0.16221 0.16955 0.17579 0.18405 0.19451 0.20542 0.20806 0.22090 0.22666 0.23813 0.24670 0.25942 0.27519 0.29892 0.33413 0.34567 0.34834 0.36072 0.36343 0.37058 0.37618 0.38209 0.39003 0.39705 0.40217 0.41796 0.42633 0.44030 0.44484 0.46133 0.46537 0.48516 0.49567 0.50914 0.51965 0.62850 0.76351 0.76934 0.78657 0.78919 0.81139 0.81582 0.83257 0.83530 0.84804 0.86312 0.86436 0.87241 0.88978 0.89059 0.90256 0.91215 0.92444 0.93502 0.95052 1.01517 1.06214 1.08453 1.11408 1.11681 1.12219 1.13354 1.14242 1.15373 1.18108 1.18979 1.20185 1.22905 1.23761 1.25633 1.26335 1.27208 1.28135 1.29047 1.29207 1.29466 1.31337 1.31371 1.32785 1.33570 1.34467 1.36410 1.38128 1.39486 1.40072 1.42832 1.44487 1.47436 1.48015 1.50546 1.54531 1.56369 1.58094 1.60419 1.65962 1.70576 1.72603 1.75615 1.77628 1.83187 1.84232 1.85984 1.86825 1.87323 1.88510 1.92255 1.93826 1.96474 1.98854 2.03692 2.05822 2.09182 2.10350 2.13707 2.13916 2.18425 2.20073 2.21193 2.24316 2.26596 2.32955 2.34051 2.34941 2.42678 2.45886 2.51226 2.51848 2.54942 2.58811 2.59281 2.67322 2.70869 2.92203 2.95334 2.98186 2.98569 2.99367 2.99437 3.02015 3.02666 3.07176 3.08744 3.09144 3.11755 3.13590 3.16540 3.18855 3.20288 3.30946 3.44602 3.54375 3.55808 3.56864 3.57631 3.60776 3.63077 3.64987 3.66157 3.66587 3.67524 3.67770 3.69395 3.69941 3.71856 3.73171 3.75164 3.75531 3.76201 3.76928 3.82838 3.84030 3.95135 4.10145 4.12016 4.23478 4.50572 4.51639 4.78693 4.79066 4.79591 4.82238 4.88532 4.94455 5.12757 5.14244 5.20759 5.21574 5.33262 5.47904 5.47998 5.49613 5.51784 5.54040 5.64489 5.73930 6.15908 6.16747 6.24022 6.25084 6.32576 6.35892 6.42214 6.46910 6.48406 14.39634 49.70099 49.70813 49.73444 49.73994 49.74726 49.77918 66.68109 66.69557 66.70455 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 1.006855 -0.354668 -0.446391 -0.415378 -0.749361 0.332005 0.612785 0.313805 0.334257 0.349510 -0.725769 0.310694 -0.478600 0.472679 0.505397 0.486850 -0.620122 0.333352 -0.627400 0.316590 -0.636989 0.336586 0.343314 1.00000 -2.9657 -0.0243 -2.0099 3.5827 20.6308 -37.0050 -49.7319 4.9716 -2.3180 2.7660 42.6661 -14.9696 -27.6965 4.9716 -2.3180 2.7660 -255.7149 -2.1370 8.7671 39.1951 -47.9660 -59.5792 -7.1755 -1.5659 -40.4481 -5.0484 -475.6351 -323.9176 -250.5527 303.5393 98.2466 9.3056 13.4235 -11.6385 12.0844 -258.6572 -425.8507 -84.2439 70.4511 -55.6792 5.2611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF36 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=1.458e-09 Dipole=1.1868615,-0.2313366,0.7243376 Quadrupole=23.6470513,-4.7970219,-18.8500295,-17.5167444,-3.7751715,-2.8414536 PG=C01 [X(B1F3H13O6)] 0 -0.0869667094 -0.0101037862 -0.4549084443 0 -0.54258086 -0.7892127014 0.5953775141 0 -1.0705241352 0.1371091416 -1.4534219268 0 0.3426332315 1.2405937559 0.0038480796 0 1.0815838874 -0.7155387923 -1.1173212505 0 -2.7102109748 0.7406440852 -0.9964383922 0 2.0720033945 -0.5477416015 -0.727543462 0 5.7040243138 -2.5807697717 0.1566539089 0 -1.8862987541 3.7944028363 0.7584498933 0 -3.7957282594 -1.2091892221 1.9917017181 0 3.3392176979 -0.338772305 -0.2772825893 0 3.5350194729 0.4646840878 0.2160715372 0 -3.2802375367 1.0875053681 -0.2766074675 0 -2.7583179226 1.8726721469 0.1494615946 0 3.8992609514 -1.0775067802 0.0698070031 0 -3.3717270569 0.3221774046 0.4104919471 0 -1.8052795098 2.8346048915 0.7581988402 0 -0.8762027326 2.5915417532 0.6133370224 0 4.8846966194 -2.3163005494 0.5890075774 0 4.7577224831 -2.9068843853 1.3390725774 0 -3.2369260259 -0.8693678056 1.2856332331 0 -2.3267942392 -1.1782773819 1.4038456763 0 1.0611558937 -0.6881861676 -2.0825550982 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:-.087,-.0101,-.4549;-.5426,-.7892,.5954;-1.0705,.1371,-1.4534;.3426,1.2406,.0038;1.0816,-.7155,-1.1173;-2.7102,.7406,-.9964;2.072,-.5477,-.7275;5.704,-2.5808,.1567;-1.8863,3.7944,.7584;-3.7957,-1.2092,1.9917;3.3392,-.3388,-.2773;3.535,.4647,.2161;-3.2802,1.0875,-.2766;-2.7583,1.8727,.1495;3.8993,-1.0775,.0698;-3.3717,.3222,.4105;-1.8053,2.8346,.7582;-.8762,2.5915,.6133;4.8847,-2.3163,.589;4.7577,-2.9069,1.3391;-3.2369,-.8694,1.2856;-2.3268,-1.1783,1.4038;1.0612,-.6882,-2.0826; 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/ CONF36 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 46 659.4233551354 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) -0.0199465274 0.000000 1.384809 0.000000 1.409286 2.309627 0.000000 1.399735 2.292079 2.310482 0.000000 1.517214 2.361499 2.339133 2.372662 0.000000 2.781778 3.094020 1.806007 3.251212 4.063593 0.000000 2.241548 2.940149 3.297181 2.593029 1.077503 4.960022 0.000000 6.365368 6.513235 7.474872 6.585642 5.144809 9.119253 4.255183 0.000000 4.379966 4.779299 4.351283 3.472679 5.715454 3.617168 6.060573 9.930659 0.000000 4.602023 3.564978 4.594359 5.203752 5.804988 3.729501 6.500929 9.772100 5.495704 0.000000 3.446493 4.004097 4.588637 3.398963 2.438140 6.186915 1.360968 3.287425 6.742544 7.537464 0.000000 3.714084 4.282868 4.909740 3.292173 3.031536 6.367828 2.013909 3.739372 6.385287 7.726227 0.962953 0.000000 3.381348 3.431791 2.677868 3.636933 4.794085 0.981529 5.614611 9.713955 3.215852 3.268909 6.771370 6.861368 0.000000 3.323586 3.491985 2.903457 3.168063 4.800877 1.611486 5.473531 9.562658 2.196436 3.737371 6.500195 6.449261 1.034612 0.000000 4.159890 4.482108 5.338004 4.245885 3.078896 6.937411 2.062835 2.350428 7.594895 7.932457 0.989873 1.591357 7.506829 7.282394 0.000000 3.413060 3.045232 2.967147 3.847768 4.821104 1.610022 5.629039 9.532093 3.792614 2.241670 6.778397 6.910952 1.032571 1.687733 7.412317 0.000000 3.537880 3.840960 3.564774 2.779109 4.945207 2.877903 5.355466 9.277811 0.963211 4.672867 6.132568 5.867642 2.509718 1.484641 6.951279 2.981099 0.000000 2.921062 3.397223 3.214575 1.918879 4.214841 3.062807 4.510541 8.382169 1.577411 4.986890 5.210539 4.913270 2.972122 2.067441 6.046685 3.379172 0.971210 0.000000 5.579045 5.638030 6.756877 5.798642 4.465161 8.339135 3.573843 0.963417 9.122269 8.862450 2.655105 3.113613 8.888269 8.726761 1.665912 8.669600 8.444894 7.568056 0.000000 5.922898 5.755939 7.143695 6.203016 4.934558 8.633024 4.129109 1.549178 9.454491 8.744691 3.349621 3.758139 9.119999 8.986111 2.386339 8.796423 8.739285 7.905725 0.963073 0.000000 3.700009 2.782512 3.634380 4.348351 4.944429 2.842080 5.686920 9.173008 4.883940 0.962430 6.780111 6.984476 2.504361 3.006449 7.242011 1.484528 4.005897 4.242981 8.278868 8.250378 0.000000 3.136307 1.997100 3.387098 3.864812 4.264675 3.096874 4.928470 8.247213 5.033698 1.582497 5.969477 6.202499 2.977709 3.326858 6.368169 2.080865 4.097812 4.115903 7.346064 7.292644 0.968369 0.000000 2.104095 3.123060 2.370861 2.930793 0.965837 4.176651 1.696347 5.491098 6.070618 6.360844 2.927570 3.568304 5.026154 5.111582 3.583165 5.185226 5.356901 4.666670 4.940391 5.504068 5.463609 4.886040 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:.0456,.0608,.4679;.243,-1.0636,-.3159;.9828,.1294,1.5182;.0898,1.2233,-.3105;-1.3176,-.0345,1.1271;2.7454,.0311,1.1374;-2.1749,.3408,.593;-6.2501,-.5574,-.239;3.0875,2.6352,-1.3496;3.2011,-2.8567,-1.1783;-3.2754,.8281,-.0423;-3.1646,1.4985,-.7247;3.4258,-.0207,.4318;3.2219,.7559,-.2207;-4.0426,.2487,-.278;3.2731,-.9222,-.0479;2.6811,1.787,-1.1418;1.7205,1.9039,-1.0587;-5.3747,-.6921,-.618;-5.4317,-1.4619,-1.1939;2.7682,-2.1864,-.6402;1.8123,-2.2025,-.7942;-1.3241,.229,2.0563; 1.4591672 0.3653675 0.3391502 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= 5.90D-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 -783.907497054302 -783.925586578168 -0.018089523866 -783.943831660528 -0.018245082360 -783.944033078630 -0.000201418103 -783.944044258825 -0.000011180195 -783.944045206920 -0.000000948095 -783.944045249852 -0.000000042932 -783.944045257433 -0.000000007581 -783.944045257491 -0.000000000057 -783.944045257 9 7.814107817269e+02 -3.165692675670e+03 9.409344400772e+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. PT893S Wed Jun 28 09:35:05 2023 -24.79454 -24.78640 -24.78319 -19.34062 -19.32255 -19.29338 -19.29157 -19.28822 -19.27873 -7.00384 -1.34667 -1.30504 -1.29900 -1.24570 -1.21887 -1.18142 -1.17786 -1.17676 -1.16215 -0.74871 -0.74407 -0.74319 -0.73192 -0.70676 -0.70524 -0.70441 -0.68773 -0.67499 -0.64796 -0.64496 -0.60264 -0.59024 -0.56786 -0.55914 -0.55646 -0.55256 -0.54363 -0.53726 -0.53427 -0.52591 -0.51386 -0.50625 -0.48956 -0.48834 -0.48623 -0.47156 -0.13550 -0.12035 -0.10165 -0.10067 -0.08097 -0.06164 -0.05047 -0.03874 -0.02299 -0.01952 -0.00553 -0.00362 0.00214 0.01164 0.01439 0.01626 0.02391 0.03134 0.03627 0.04605 0.04761 0.05651 0.05868 0.06786 0.07240 0.07676 0.08177 0.08698 0.09129 0.09341 0.10078 0.10999 0.11933 0.12104 0.12201 0.13328 0.14853 0.15434 0.15540 0.16674 0.16853 0.17927 0.18763 0.18919 0.20566 0.20911 0.21507 0.22821 0.23661 0.23770 0.25419 0.27652 0.29885 0.30548 0.31037 0.32600 0.33418 0.34707 0.35395 0.35524 0.35977 0.36430 0.37094 0.37381 0.38530 0.39014 0.39562 0.40229 0.41147 0.41414 0.43629 0.44439 0.45763 0.47153 0.48303 0.49593 0.49811 0.51520 0.52271 0.53667 0.54700 0.56028 0.56280 0.57205 0.57935 0.59246 0.60601 0.61151 0.62219 0.64709 0.66737 0.67437 0.68240 0.68638 0.69618 0.70861 0.73019 0.73455 0.74438 0.74845 0.77068 0.78544 0.79705 0.81470 0.82150 0.83599 0.83893 0.85305 0.86494 0.86606 0.87917 0.88818 0.90682 0.90971 0.91449 0.92166 0.93332 0.93500 0.95727 0.96501 0.97332 0.98812 0.99662 0.99850 1.00240 1.01491 1.02301 1.02646 1.04166 1.04775 1.05751 1.06558 1.06822 1.07941 1.08109 1.09942 1.11208 1.12922 1.13769 1.14488 1.15983 1.16804 1.16963 1.18230 1.19113 1.19707 1.19804 1.21614 1.22271 1.23586 1.23741 1.24395 1.26967 1.27525 1.27922 1.29762 1.30348 1.30439 1.34055 1.34421 1.35167 1.35878 1.36866 1.38234 1.39842 1.40515 1.41715 1.43008 1.43844 1.45114 1.47217 1.47615 1.49036 1.49468 1.51398 1.53148 1.54126 1.55454 1.57583 1.58316 1.61380 1.62481 1.64267 1.65633 1.68276 1.69111 1.69729 1.77294 1.79015 1.80878 1.85685 1.88383 1.89779 1.93524 1.95134 2.03333 2.05649 2.09017 2.09944 2.12109 2.13110 2.15157 2.16941 2.20120 2.34847 2.41863 2.45940 2.47684 2.53660 2.55246 2.57050 2.58897 2.60576 2.62218 2.63394 2.66428 2.67444 2.67969 2.71548 2.75853 2.80692 2.83160 2.84863 2.89258 2.90520 2.91905 2.98348 3.00588 3.01350 3.03128 3.04018 3.10645 3.12025 3.13130 3.13716 3.14047 3.15863 3.16688 3.19333 3.19839 3.21644 3.23235 3.24024 3.24646 3.26209 3.27211 3.28643 3.29447 3.30683 3.31475 3.34496 3.36925 3.39024 3.39816 3.42171 3.47497 3.55559 3.61728 3.62679 3.64876 3.66394 3.68457 3.78564 3.80303 3.80651 3.81872 3.85301 3.87443 3.88663 3.90219 3.92184 3.93424 3.96734 3.98477 4.04033 4.06048 4.11063 4.13482 4.14805 4.15631 4.16548 4.20673 4.21267 4.39225 4.41525 4.44371 4.46596 4.48991 4.49894 4.51677 4.52691 4.53846 4.57279 4.58321 4.59990 4.61370 4.63246 4.64001 4.64252 4.64486 4.65315 4.69084 4.74477 4.75813 4.77583 4.79217 4.82231 4.83304 4.83863 4.84855 4.87488 4.87678 4.90463 4.91468 4.93358 4.93978 4.94930 4.98588 4.99185 5.01321 5.02790 5.05274 5.06748 5.07442 5.09029 5.09190 5.10347 5.11702 5.12671 5.13230 5.14437 5.16942 5.18494 5.20334 5.23475 5.24002 5.27249 5.29958 5.30949 5.31511 5.32484 5.32731 5.34537 5.37058 5.37473 5.40826 5.43253 5.43708 5.44299 5.45456 5.47950 5.49699 5.55898 5.61077 5.61462 5.63182 5.64696 5.66199 5.69468 5.72889 5.73346 5.78339 6.03017 6.25171 6.29807 6.32523 6.39219 6.42645 6.44256 6.50415 6.50872 6.51477 6.51639 6.52986 6.54627 6.55046 6.58921 6.60234 6.62914 6.64565 6.66714 6.73929 6.74907 6.77244 6.79408 6.81680 6.85831 6.86954 6.87568 6.88284 6.89044 6.90140 6.90825 6.94375 6.97483 7.02224 7.03625 7.09814 7.21384 7.22076 7.28794 7.31954 7.33188 7.55090 7.89545 7.90555 14.18462 14.18519 14.20287 14.20593 14.21411 14.22323 14.22561 14.24563 14.24805 14.26903 14.28201 14.29071 14.30205 14.31069 14.32631 14.35359 14.35468 14.46183 14.53181 14.53865 14.54243 14.56391 14.60323 14.67031 14.78958 14.80615 14.88701 14.90708 14.91904 14.94963 15.87266 19.20584 19.21277 19.21528 19.22194 19.24213 19.25329 19.27416 19.27697 19.35042 19.37441 19.40018 19.41726 19.47423 19.48612 19.50458 49.81250 49.82931 49.86748 49.87495 49.90011 49.97140 66.84393 66.92833 66.95264 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 1.184107 -0.376391 -0.393461 -0.484436 -0.837980 0.323037 0.654398 0.253318 0.274517 0.277292 -0.656129 0.241749 -0.562207 0.551383 0.475917 0.537977 -0.584650 0.333688 -0.498612 0.254344 -0.566268 0.323548 0.274860 1.00000 -2.8079 -0.0483 -1.9049 3.3934 20.8063 -37.1034 -49.4177 4.5786 -2.3954 2.6101 42.7112 -15.1984 -27.5128 4.5786 -2.3954 2.6101 -245.7839 -2.4184 8.9382 38.8005 -46.3530 -57.6755 -6.5498 -1.3071 -39.4979 -5.3391 -495.8197 -327.0746 -249.1736 289.9953 92.5858 7.1183 12.9500 -11.6898 11.6662 -260.9265 -424.1885 -84.9977 68.0085 -54.6388 5.6895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF36 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9440453 RMSD=6.396e-09 Dipole=1.1205548,-0.2278975,0.689081 Quadrupole=23.8345964,-5.053774,-18.7808224,-17.3456341,-3.8385802,-2.6408631 PG=C01 [X(B1F3H13O6)] 0 -0.0869667094 -0.0101037862 -0.4549084443 0 -0.54258086 -0.7892127014 0.5953775141 0 -1.0705241352 0.1371091416 -1.4534219268 0 0.3426332315 1.2405937559 0.0038480796 0 1.0815838874 -0.7155387923 -1.1173212505 0 -2.7102109748 0.7406440852 -0.9964383922 0 2.0720033945 -0.5477416015 -0.727543462 0 5.7040243138 -2.5807697717 0.1566539089 0 -1.8862987541 3.7944028363 0.7584498933 0 -3.7957282594 -1.2091892221 1.9917017181 0 3.3392176979 -0.338772305 -0.2772825893 0 3.5350194729 0.4646840878 0.2160715372 0 -3.2802375367 1.0875053681 -0.2766074675 0 -2.7583179226 1.8726721469 0.1494615946 0 3.8992609514 -1.0775067802 0.0698070031 0 -3.3717270569 0.3221774046 0.4104919471 0 -1.8052795098 2.8346048915 0.7581988402 0 -0.8762027326 2.5915417532 0.6133370224 0 4.8846966194 -2.3163005494 0.5890075774 0 4.7577224831 -2.9068843853 1.3390725774 0 -3.2369260259 -0.8693678056 1.2856332331 0 -2.3267942392 -1.1782773819 1.4038456763 0 1.0611558937 -0.6881861676 -2.0825550982