Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF9 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:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2782,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8132,2.7917,2.2496;3.449,-.022,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141304/Gau-26405.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141304/" 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/ CONF9 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 4 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 1.3725 1.3761 1.4328 1.4982 1.6339 1.1371 0.9638 0.9914 1.2512 0.9611 0.9626 0.9617 0.9633 1.002 1.0337 1.0339 1.4733 1.5892 1.4748 0.9613 0.9608 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 113.7364 108.9548 108.9468 108.6122 107.7809 108.7022 111.2203 121.092 116.2541 114.3748 163.6871 113.5223 111.7837 108.836 107.7028 107.1224 110.2721 115.2916 107.9796 122.56 119.4929 106.7943 116.072 120.1894 107.609 111.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 1 1 1 10 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.0973 174.4047 174.3061 178.2914 178.208 179.2528 178.1635 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 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 -52.316 72.0695 -170.917 -177.1331 -30.5362 59.0164 -154.3867 -58.527 88.0699 -10.9639 -83.8417 39.4125 129.8228 -106.923 74.7083 -43.9055 138.1209 8.3308 -96.9153 133.2946 -46.0967 178.6442 69.1726 -66.0865 -104.2409 23.0712 140.7175 -91.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 673.0562279927 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 39 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00161 0.00214 0.00244 0.00314 0.00435 0.00515 0.00792 0.00986 0.01105 0.01409 0.01778 0.02247 0.02725 0.02796 0.02997 0.03156 0.03340 0.04053 0.04365 0.04653 0.05262 0.05732 0.06614 0.06856 0.07832 0.08875 0.09724 0.10498 0.11005 0.11649 0.12094 0.12481 0.13215 0.13458 0.15474 0.15798 0.16135 0.16677 0.16863 0.18390 0.20896 0.24004 0.26726 0.29553 0.35856 0.39643 0.42904 0.45232 0.46138 0.48250 0.50461 0.54646 0.54725 0.54835 0.55021 0.55074 0.55239 0.55482 0.56609 0.57768 0.67173 0.88605 -7.67044890e-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 2.62126 2.62382 2.74143 2.80790 3.32405 2.19857 1.82258 1.85951 2.33245 1.82016 1.82618 1.82010 1.82372 1.89401 1.95053 1.95511 2.80876 3.04366 2.80039 1.82031 1.82728 1.83347 1.97795 1.89128 1.90839 1.88006 1.89505 1.91023 1.89896 2.11194 2.01432 2.01567 2.72079 2.02842 1.88622 1.92330 1.87128 1.86381 1.91287 1.98661 1.90944 2.25820 2.22455 1.88813 1.96094 2.23232 1.90960 1.97024 3.11113 2.98945 2.84958 2.97732 3.05288 3.10404 3.08415 3.09802 -0.83825 1.30783 -2.91806 -3.04160 -0.47097 1.07550 -2.63705 -0.97240 1.59823 -0.24299 -1.57223 0.58935 2.18126 -1.94035 1.30344 -0.74568 2.39647 0.05225 -1.71778 2.22118 -0.86673 2.85599 1.10755 -1.45292 -2.08446 0.38623 2.22749 -1.58501 -0.00002 -0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00005 0.00011 0.00004 -0.00027 -0.00068 0.00052 -0.00001 0.00002 -0.00063 -0.00001 -0.00002 -0.00001 -0.00000 0.00008 -0.00004 0.00005 0.00002 -0.00041 -0.00028 -0.00002 0.00000 -0.00002 -0.00005 -0.00005 0.00003 -0.00012 0.00010 0.00009 0.00032 0.00039 -0.00005 0.00039 0.00009 -0.00007 -0.00041 0.00003 -0.00007 0.00011 0.00002 0.00008 0.00005 0.00032 -0.00039 0.00002 0.00003 -0.00012 0.00003 -0.00024 -0.00007 -0.00027 0.00021 -0.00006 -0.00013 0.00012 0.00006 0.00003 -0.00021 -0.00037 -0.00027 -0.00016 0.00129 -0.00018 0.00127 -0.00015 0.00131 0.00017 0.00087 0.00047 -0.00037 -0.00076 -0.00004 -0.00008 -0.00089 -0.00043 -0.00123 -0.00076 0.00023 -0.00068 0.00024 -0.00066 0.00026 -0.00035 0.00029 -0.00032 -0.00002 -0.00002 -0.00001 -0.00002 0.00029 0.00002 -0.00001 -0.00003 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00007 -0.00002 -0.00016 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00004 -0.00013 -0.00007 0.00009 0.00011 -0.00006 -0.00012 0.00012 -0.00002 0.00010 -0.00009 -0.00007 -0.00014 -0.00004 -0.00002 -0.00010 -0.00001 0.00004 -0.00006 -0.00002 -0.00000 -0.00010 0.00021 -0.00008 0.00017 -0.00004 0.00007 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00012 0.00014 -0.00012 0.00015 -0.00011 0.00016 -0.00016 0.00012 0.00007 -0.00012 -0.00017 -0.00003 0.00005 0.00008 0.00014 -0.00004 0.00002 0.00002 0.00050 -0.00000 0.00048 0.00029 0.00014 0.00020 0.00005 0.00004 0.00008 0.00003 -0.00029 -0.00039 0.00054 -0.00002 -0.00001 -0.00073 -0.00001 -0.00002 -0.00001 0.00000 0.00008 -0.00002 0.00012 -0.00005 -0.00043 -0.00044 -0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00005 -0.00012 0.00012 0.00005 0.00018 0.00032 0.00004 0.00049 0.00003 -0.00019 -0.00029 0.00001 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00030 -0.00049 0.00001 0.00007 -0.00019 0.00001 -0.00025 -0.00017 -0.00006 0.00013 0.00011 -0.00017 0.00018 0.00011 0.00004 -0.00018 -0.00036 -0.00026 -0.00028 0.00144 -0.00030 0.00142 -0.00026 0.00146 0.00000 0.00099 0.00054 -0.00049 -0.00094 -0.00006 -0.00003 -0.00082 -0.00029 -0.00127 -0.00074 0.00025 -0.00018 0.00024 -0.00019 0.00055 -0.00021 0.00049 -0.00027 2.62130 2.62390 2.74146 2.80762 3.32365 2.19912 1.82256 1.85950 2.33172 1.82015 1.82616 1.82009 1.82372 1.89408 1.95051 1.95523 2.80870 3.04323 2.79996 1.82030 1.82727 1.83346 1.97787 1.89125 1.90845 1.87995 1.89517 1.91028 1.89914 2.11226 2.01436 2.01616 2.72082 2.02823 1.88592 1.92331 1.87131 1.86383 1.91282 1.98655 1.90945 2.25850 2.22405 1.88813 1.96101 2.23214 1.90961 1.96999 3.11096 2.98939 2.84972 2.97742 3.05272 3.10422 3.08426 3.09807 -0.83844 1.30747 -2.91832 -3.04189 -0.46953 1.07520 -2.63563 -0.97266 1.59970 -0.24299 -1.57124 0.58989 2.18077 -1.94128 1.30338 -0.74571 2.39566 0.05196 -1.71905 2.22044 -0.86648 2.85581 1.10780 -1.45310 -2.08391 0.38601 2.22798 -1.58529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.001334 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.835969e-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 4 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 1.3871 1.3885 1.4507 1.4859 1.759 1.1634 0.9645 0.984 1.2343 0.9632 0.9664 0.9632 0.9651 1.0023 1.0322 1.0346 1.4863 1.6106 1.4819 0.9633 0.967 0.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 113.3279 108.3624 109.3428 107.7198 108.5786 109.4482 108.8024 121.0051 115.4119 115.4894 155.89 116.2202 108.0722 110.1969 107.2165 106.7885 109.5993 113.8243 109.4027 129.3856 127.4571 108.1818 112.3534 127.9028 109.4121 112.8866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 1 1 1 10 1 1 -1 -1 -1 -1 -2 -2 -2 178.2545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2829 163.2692 170.5878 174.9174 177.8484 176.7086 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 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 -48.0284 74.9331 -167.1924 -174.271 -26.9845 61.6216 -151.0919 -55.7145 91.5721 -13.9225 -90.0822 33.7672 124.9769 -111.1738 74.6819 -42.7243 137.3077 2.9935 -98.4216 127.2642 -49.6597 163.6362 63.4582 -83.246 -119.431 22.1291 127.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0202086725 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:.0529,.0853,-.9198;-1.1201,-.2171,-1.5652;.1722,1.4138,-.5811;.143,-.701,.2745;1.2037,-.2642,-1.8131;-1.2039,-.5477,1.1866;2.2781,-.1416,-1.4617;4.2155,-1.3071,1.7853;-3.5534,-.9095,-.9897;-1.8131,2.7917,2.2496;3.449,-.0219,-1.0371;3.8015,.8699,-1.1277;-2.0724,-.2465,1.5579;-2.8176,-.5778,.9227;3.5279,-.3053,-.0793;-2.0526,.787,1.5786;-3.7835,-1.0789,-.0705;-4.7326,-.9592,.0248;3.4975,-.7694,1.4403;2.6791,-1.172,1.7426;-1.9653,2.2549,1.4663;-1.3273,2.5285,.7965;1.0649,-1.0011,-2.4187; 0.000000 1.372533 0.000000 1.376100 2.301748 0.000000 1.432765 2.283461 2.281447 0.000000 1.498192 2.337468 2.323231 2.382012 0.000000 2.533169 2.772795 2.977515 1.633861 3.856794 0.000000 2.301537 3.400679 2.762195 2.808229 1.137094 4.393509 0.000000 5.155923 6.393909 5.417647 4.385701 4.806968 5.504937 3.956597 0.000000 3.741637 2.594516 4.409587 3.912249 4.870774 3.222962 5.900820 8.259202 0.000000 4.566318 4.907669 3.721970 4.463850 5.911450 3.557048 6.254331 7.304745 5.217277 0.000000 3.399818 4.603628 3.606452 3.620864 2.387909 5.183654 1.251158 3.194563 7.058569 6.812404 0.000000 3.835483 5.059162 3.710301 4.221148 2.916268 5.693781 1.858845 3.660082 7.568351 6.828123 0.963274 0.000000 3.281075 3.265096 3.517054 2.600272 4.700657 0.991368 5.296769 6.380684 3.020455 3.126705 6.104867 6.554435 0.000000 3.474771 3.033315 3.894423 3.033239 4.873766 1.635403 5.642890 7.123160 2.075773 3.758050 6.589347 7.078986 1.033689 0.000000 3.596535 4.880558 3.803683 3.426254 2.899972 4.904209 1.870770 2.225547 7.165154 6.598651 1.001967 1.598457 5.834982 6.429910 0.000000 3.341700 3.429379 3.163296 2.955547 4.817848 1.629547 5.372218 6.611818 3.424418 2.127483 6.145169 6.449847 1.033949 1.696522 5.923147 0.000000 4.098089 3.173370 4.703323 3.959743 5.345311 2.918351 6.289477 8.214583 0.962600 4.924018 7.372920 7.902362 2.504451 1.473258 7.352239 3.032651 0.000000 4.988380 4.016044 5.482244 4.888861 6.253018 3.737786 7.213091 9.126240 1.556297 5.248073 8.303255 8.803661 3.152019 2.149213 8.287023 3.556159 0.961339 0.000000 4.262139 5.537137 4.462022 3.551878 4.012643 4.713400 3.209759 0.961075 7.459201 6.445040 2.588182 3.061743 5.595543 6.339108 1.589192 5.765790 7.442492 8.353069 0.000000 3.945388 5.127075 4.286041 2.967918 3.955211 3.971947 3.389670 1.542879 6.810185 6.012316 3.105155 3.696954 4.844269 5.589149 2.188812 5.123798 6.712747 7.611135 0.960826 0.000000 3.804413 4.001844 3.077063 3.821353 5.209901 2.917664 5.685391 7.140862 4.308958 0.961698 6.384817 6.473264 2.505410 3.007690 6.254571 1.474765 4.096503 4.479552 6.244141 5.778488 0.000000 3.289363 3.627537 2.321441 3.586652 4.584277 3.103334 5.022812 6.812614 4.468360 1.554563 5.716642 5.723463 2.972500 3.447667 5.689554 2.042171 4.449495 4.935212 5.879537 5.535350 0.964633 0.000000 2.109733 2.473294 3.163039 2.862358 0.963802 4.283736 1.768188 5.262438 4.835162 6.667854 2.924252 3.557573 5.120944 5.139759 3.467466 5.375246 5.387620 6.291458 4.567586 4.466622 5.905604 5.340224 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:-.2024,-.7836,.3299;.8569,-1.6503,.2266;-.1836,-.0197,1.4744;-.1996,.0919,-.8043;-1.4771,-1.5708,.326;1.2575,.8055,-.997;-2.4882,-1.0512,.3542;-4.086,1.8817,-1.767;3.2871,-1.6782,-.6816;2.2307,2.7957,1.7858;-3.5857,-.4506,.3579;-3.8822,-.1969,1.2386;2.1846,1.1282,-.8588;2.8197,.3219,-.9812;-3.5653,.3649,-.2239;2.2413,1.4851,.11;3.6167,-.9054,-1.1514;4.5764,-.911,-1.0953;-3.3798,1.6321,-1.1648;-2.5612,1.6694,-1.6664;2.2459,1.8676,1.5343;1.5509,1.4194,2.0308;-1.4674,-2.3954,-.1727; 1.1657770 0.4637899 0.4274280 -24.79466 -24.77844 -24.77747 -19.33564 -19.30639 -19.30625 -19.30549 -19.30325 -19.29433 -7.00213 -1.34700 -1.30199 -1.29750 -1.24306 -1.21556 -1.19794 -1.19176 -1.18986 -1.17693 -0.74795 -0.74563 -0.73985 -0.72963 -0.71979 -0.71625 -0.71536 -0.70443 -0.67550 -0.64836 -0.63900 -0.60825 -0.59352 -0.56808 -0.56605 -0.55923 -0.55485 -0.54531 -0.53574 -0.52967 -0.52188 -0.50725 -0.50510 -0.49998 -0.49814 -0.49348 -0.48757 -0.14240 -0.12629 -0.11193 -0.10278 -0.08422 -0.06111 -0.05210 -0.03937 -0.02771 -0.01792 -0.01671 -0.00459 0.00069 0.00916 0.01404 0.01483 0.02196 0.03560 0.03934 0.04080 0.04924 0.05445 0.06094 0.06402 0.07265 0.08264 0.08496 0.08940 0.09404 0.10074 0.11049 0.12183 0.13027 0.13284 0.14070 0.14764 0.15316 0.15488 0.15904 0.17105 0.18507 0.19065 0.19568 0.20155 0.20696 0.21887 0.23315 0.23776 0.24754 0.25609 0.28730 0.30226 0.30962 0.32655 0.33775 0.35624 0.36029 0.36572 0.36822 0.38085 0.39202 0.39571 0.40410 0.42031 0.42407 0.42803 0.43842 0.44483 0.45392 0.47560 0.49188 0.50125 0.52351 0.61808 0.74722 0.77801 0.79008 0.79800 0.80354 0.81223 0.81659 0.82359 0.83774 0.85674 0.86981 0.87375 0.88093 0.88508 0.89368 0.90348 0.90690 0.92745 0.95721 1.03988 1.06107 1.07460 1.09288 1.10197 1.11683 1.11961 1.13668 1.13734 1.17097 1.18917 1.20771 1.21385 1.23518 1.24802 1.25435 1.26544 1.27391 1.29609 1.30437 1.30878 1.31859 1.33103 1.33492 1.35585 1.36315 1.37424 1.39428 1.42384 1.43642 1.44620 1.46494 1.46743 1.48796 1.51349 1.52353 1.56334 1.58292 1.59844 1.65943 1.70000 1.70315 1.74013 1.79446 1.80945 1.83336 1.83722 1.84356 1.87700 1.88578 1.91183 1.92744 1.96766 1.97531 1.98520 2.04902 2.07575 2.08101 2.10713 2.15770 2.16155 2.18525 2.25807 2.28039 2.29808 2.31279 2.33915 2.38430 2.43566 2.45015 2.47126 2.49526 2.56088 2.58948 2.59464 2.66623 2.71271 2.93542 2.96475 2.98556 2.99352 3.00097 3.01391 3.02953 3.06349 3.09735 3.11204 3.12212 3.13967 3.14595 3.14823 3.17396 3.19596 3.32982 3.44187 3.48621 3.53593 3.53648 3.55081 3.63294 3.64063 3.64832 3.66207 3.67749 3.68664 3.69075 3.70228 3.70368 3.72488 3.72711 3.73585 3.74792 3.77320 3.80175 3.84203 3.86403 3.95772 4.12585 4.13610 4.26335 4.51054 4.53403 4.78320 4.79209 4.79644 4.83475 4.88565 4.94284 5.11662 5.13552 5.21090 5.22834 5.35990 5.46307 5.46859 5.47407 5.54545 5.57638 5.67972 5.82089 6.17180 6.17192 6.25156 6.27665 6.33511 6.34038 6.41768 6.45818 6.47834 14.42336 49.69154 49.70202 49.72214 49.74114 49.74745 49.77228 66.69472 66.70534 66.71406 1-A. -0.0474 2.3645 -1.1540 2.6315 1.9012 -38.3998 -48.5955 -3.9363 3.9129 3.4538 30.2659 -10.0351 -20.2308 -3.9363 3.9129 3.4538 21.8886 12.7745 3.8003 11.6321 9.2349 -31.4989 -24.9978 27.6903 4.3340 35.7624 -922.1486 -431.0442 -344.5994 -287.6961 -61.0418 55.0450 60.8976 58.9792 1.9103 -288.0578 -267.5733 -104.6758 -37.6640 81.3387 -21.9637 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3054,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; 0.000000 1.387112 0.000000 1.388464 2.318887 0.000000 1.450701 2.301404 2.293138 0.000000 1.485879 2.344623 2.334585 2.397453 0.000000 2.616020 2.756616 3.054787 1.759009 3.949396 0.000000 2.311363 3.432168 2.804907 2.815038 1.163435 4.522260 0.000000 4.619226 5.801185 4.965526 3.632906 4.538889 4.774227 3.850295 0.000000 3.415010 2.155746 4.106176 3.762699 4.460538 3.159841 5.543246 7.344919 0.000000 4.423506 4.671190 3.494494 4.499138 5.750837 3.667724 6.181415 6.866752 5.040767 0.000000 3.382199 4.606522 3.646931 3.566042 2.395530 5.278535 1.234277 3.312537 6.692225 6.797204 0.000000 3.899774 5.150359 3.846607 4.234653 2.973721 5.869465 1.872797 3.854508 7.279451 6.889052 0.965071 0.000000 3.277185 3.145841 3.498928 2.687407 4.705533 0.984009 5.358438 5.673367 2.990678 3.230202 6.156556 6.688143 0.000000 3.402893 2.837467 3.815541 3.081477 4.788656 1.623238 5.615563 6.373343 2.074471 3.783888 6.552413 7.124581 1.032176 0.000000 3.474433 4.772311 3.737301 3.255386 2.837167 4.893836 1.815349 2.325690 6.744989 6.562664 1.002265 1.613624 5.802856 6.316210 0.000000 3.261524 3.261303 3.063585 2.965563 4.738942 1.620734 5.352639 5.900361 3.349639 2.208474 6.129206 6.524784 1.034600 1.688849 5.826745 0.000000 3.876198 2.810870 4.500381 3.905011 5.061537 2.886026 6.068990 7.381908 0.966374 4.874239 7.148964 7.759518 2.511047 1.486329 7.074171 3.021808 0.000000 4.798776 3.663108 5.357375 4.866351 5.957414 3.759500 6.993665 8.319159 1.574881 5.384362 8.092664 8.692650 3.245760 2.225766 8.035096 3.695850 0.963269 0.000000 3.748782 4.997218 4.033286 2.908001 3.682541 4.209360 3.007914 0.963190 6.663732 6.156376 2.585614 3.135729 5.117444 5.790934 1.610634 5.254338 6.772771 7.725958 0.000000 3.166111 4.306537 3.595475 2.084292 3.397463 3.284885 3.026499 1.563318 5.816879 5.582338 2.997541 3.651431 4.210335 4.868767 2.171120 4.439738 5.866630 6.812264 0.966953 0.000000 3.554846 3.719221 2.770299 3.692551 4.936056 2.889573 5.469546 6.412259 4.141545 0.963154 6.194508 6.378098 2.507715 2.985059 6.003829 1.481904 4.037953 4.628782 5.662292 5.018383 0.000000 2.981495 3.355586 1.949482 3.374534 4.235433 3.066440 4.713126 6.035010 4.255084 1.578030 5.428897 5.542204 2.971811 3.417230 5.332185 2.062940 4.354193 5.038141 5.205971 4.659610 0.970230 0.000000 2.089968 2.450633 3.159734 2.893633 0.964466 4.359298 1.802651 5.043782 4.375874 6.481630 2.945689 3.606952 5.104282 5.024879 3.438287 5.274198 5.050138 5.898412 4.281106 3.963919 5.613244 4.980631 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:-.2434,-.6666,.3387;.8575,-1.5034,.2293;-.1904,.1698,1.4457;-.3005,.1705,-.8448;-1.479,-1.4875,.4242;1.2951,.8516,-1.135;-2.5305,-.9896,.4224;-3.2796,1.8615,-2.0545;2.8866,-1.7884,-.4407;2.2593,2.6135,1.9339;-3.6157,-.408,.3349;-4.0156,-.1243,1.1661;2.224,1.0893,-.9139;2.7788,.2197,-.9501;-3.4997,.3759,-.2787;2.2164,1.4561,.0535;3.3755,-1.1415,-.9664;4.3015,-1.4024,-1.0145;-2.8663,1.4686,-1.2782;-1.9422,1.2801,-1.4913;2.0626,1.7811,1.4911;1.2681,1.3866,1.8843;-1.4296,-2.3546,.005; 1.2333459 0.5100353 0.4755442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.86312004e-02 9.30273087e-01 -4.54027119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004269091 -0.000174239 -0.004805839 -0.008347480 -0.002388613 -0.002338883 -0.001100514 0.007089670 0.004215222 0.002572740 -0.003946485 0.005752068 0.000726467 -0.001179925 -0.001886905 -0.000401750 -0.000433514 0.000617082 -0.002730751 -0.000120773 -0.000238330 0.002815493 -0.001551781 0.002043199 0.001637512 0.000410938 -0.003814265 -0.000423907 0.002542511 0.002144393 0.002435364 0.000260997 0.001011897 0.001504539 0.001495711 -0.000608252 0.000000235 -0.000203396 -0.000400518 0.001506505 0.000769335 0.001563702 0.000310674 0.000635262 -0.000970756 -0.000277789 -0.002137225 -0.000079410 0.000721731 -0.000100040 0.001186228 -0.003339313 -0.000630442 0.000153404 0.000424585 0.001284424 -0.001704821 -0.003461464 -0.001185114 0.001786219 -0.000673533 -0.001303298 0.000147560 0.003162515 0.000940002 -0.003666363 -0.001330949 -0.000074005 -0.000106632 0.008347480 0.002378129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901150441950 -783.901151228625 -0.000000786675 -783.901151230150 -0.000000001525 -783.901151237784 -0.000000007634 -783.901151238094 -0.000000000310 -783.901151238103 -0.000000000009 -783.901151238 6 7.815361093325e+02 -3.227041618673e+03 9.711441112971e+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) PT13331.700S Wed Jun 28 11:10:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.978135 -0.380686 -0.386499 -0.445363 -0.750281 0.358931 0.589948 0.319418 0.319973 0.322936 -0.646746 0.312813 -0.620367 0.539020 0.468585 0.496835 -0.589608 0.325054 -0.592946 0.306674 -0.584913 0.329758 0.329327 1.00000 -24.80506 -24.79364 -24.79198 -19.34613 -19.31647 -19.31394 -19.30104 -19.29905 -19.28646 -7.01904 -1.35575 -1.31154 -1.31000 -1.25184 -1.22390 -1.19398 -1.18995 -1.18516 -1.17266 -0.75451 -0.75087 -0.74989 -0.74201 -0.72758 -0.71428 -0.71252 -0.70219 -0.68268 -0.65846 -0.64981 -0.61190 -0.59723 -0.57268 -0.57061 -0.56362 -0.56024 -0.55020 -0.54521 -0.54062 -0.53161 -0.52136 -0.51422 -0.50442 -0.49462 -0.49356 -0.48055 -0.14358 -0.12334 -0.11163 -0.10044 -0.08826 -0.06142 -0.05077 -0.03957 -0.02810 -0.01299 -0.01023 -0.00326 0.00212 0.00828 0.01343 0.01704 0.02168 0.03347 0.03621 0.04326 0.04932 0.06146 0.06466 0.06604 0.07727 0.07806 0.08314 0.08620 0.09548 0.09767 0.11203 0.11967 0.12265 0.12454 0.13396 0.13933 0.14497 0.15386 0.15465 0.17195 0.18043 0.18619 0.18875 0.20268 0.20599 0.22443 0.23360 0.24002 0.25055 0.27440 0.29218 0.30791 0.32444 0.33024 0.35448 0.35865 0.36284 0.37087 0.37212 0.37730 0.38226 0.39993 0.40926 0.41235 0.42332 0.43097 0.43387 0.43856 0.46142 0.48489 0.48918 0.50744 0.52586 0.62477 0.74551 0.77270 0.78259 0.80313 0.81150 0.81436 0.82983 0.83216 0.84612 0.86269 0.87315 0.87597 0.88478 0.88909 0.89821 0.91057 0.91255 0.92867 0.94846 1.04038 1.05685 1.07748 1.09497 1.11088 1.12066 1.12781 1.15763 1.16260 1.17840 1.19153 1.20081 1.21768 1.23389 1.23862 1.25732 1.26432 1.27437 1.28357 1.29334 1.30136 1.30500 1.32008 1.32952 1.35323 1.36419 1.36957 1.40403 1.41436 1.43376 1.44023 1.45652 1.47466 1.50285 1.53107 1.55433 1.56811 1.59801 1.61596 1.65345 1.70649 1.71055 1.76282 1.78615 1.82120 1.84128 1.85739 1.86393 1.87454 1.88235 1.90337 1.95006 1.98774 2.00872 2.02407 2.05104 2.08441 2.08748 2.12012 2.13170 2.16076 2.17991 2.23142 2.25539 2.30903 2.31432 2.33786 2.39202 2.47442 2.48031 2.50462 2.50980 2.54471 2.58492 2.59675 2.68622 2.69770 2.92988 2.96898 2.97621 2.98213 2.98346 2.98954 3.00350 3.02976 3.08322 3.09473 3.11956 3.13243 3.13784 3.15649 3.19055 3.19906 3.32075 3.45652 3.49301 3.55408 3.55911 3.56291 3.62412 3.63532 3.64943 3.65441 3.66235 3.67408 3.67776 3.68551 3.69826 3.70437 3.72110 3.74225 3.75302 3.76105 3.78144 3.79873 3.83922 3.94168 4.09089 4.10350 4.23835 4.49807 4.53693 4.78090 4.79422 4.79994 4.82668 4.87473 4.93441 5.10232 5.12889 5.20126 5.21437 5.35139 5.47190 5.48321 5.49177 5.51722 5.53350 5.64763 5.78199 6.16352 6.17426 6.25260 6.26905 6.33962 6.37086 6.44816 6.45394 6.48475 14.39781 49.69456 49.70413 49.72833 49.73621 49.74223 49.76670 66.68005 66.69381 66.70695 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 1.030221 -0.416805 -0.386175 -0.480530 -0.756712 0.333720 0.589359 0.327934 0.325764 0.339595 -0.619340 0.322887 -0.531094 0.512895 0.447717 0.482941 -0.614808 0.342063 -0.610476 0.310812 -0.620828 0.334741 0.336119 1.00000 5.96691718e-02 4.32203382e-01 -2.61049821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1517 1.0986 -0.6635 1.2923 -6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746 24.5637 -7.6516 -16.9121 -3.1268 1.0344 3.1746 22.1199 0.7811 0.4199 18.9546 -5.7417 -7.5855 -18.0604 29.5125 6.7946 34.1236 -971.0638 -406.5415 -330.0410 -230.4121 -121.4651 37.8200 50.4932 58.2310 3.8532 -245.9099 -244.3189 -93.8394 5.3357 69.7531 -14.3556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9011512 5.11E-9 1.57E-5 18.3090843,-9.9241333,-8.384951,-0.6804922,-2.0157674,4.1256378 C01 [X(B1F3H13O6)] 0.0233267 -0.0781934 0.5018454 0.000007216 0.000022534 -0.000010656 0.000017383 0.000007065 0.000000391 -0.000010122 -0.000024398 -0.000005090 0.000015736 -0.000006126 -0.000011029 -0.000001983 -0.000025720 0.000024567 -0.000010137 0.000034344 0.000012330 0.000005647 0.000017257 -0.000000230 0.000001537 0.000002018 -0.000010098 -0.000000909 0.000002484 0.000010114 0.000003172 -0.000005018 -0.000004221 -0.000019865 -0.000016592 0.000013906 -0.000006150 0.000002478 0.000000984 0.000002895 -0.000068995 -0.000000503 0.000011466 0.000012661 -0.000014837 0.000016645 0.000003945 -0.000008499 0.000004863 0.000047011 -0.000013079 -0.000018762 -0.000000302 0.000019583 0.000006073 -0.000002395 -0.000015912 -0.000025964 0.000000345 0.000003373 0.000015044 0.000000193 0.000004955 -0.000006460 -0.000015374 0.000005699 -0.000001128 -0.000001344 0.000004821 -0.000006196 0.000013929 -0.000006569 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3055,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF9 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3054,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; Optimization basicity/ CONF9 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/CONF9/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 4 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 1.3871 1.3885 1.4507 1.4859 1.759 1.1634 0.9645 0.984 1.2343 0.9632 0.9664 0.9632 0.9651 1.0023 1.0322 1.0346 1.4863 1.6106 1.4819 0.9633 0.967 0.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 113.3279 108.3624 109.3428 107.7198 108.5786 109.4482 108.8024 121.0051 115.4119 115.4894 155.89 116.2202 108.0722 110.1969 107.2165 106.7885 109.5993 113.8243 109.4027 129.3856 127.4571 108.1818 112.3534 127.9028 109.4121 112.8866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 1 1 1 10 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.2545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2829 163.2692 170.5878 174.9174 177.8484 176.7086 177.5036 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 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 -48.0284 74.9331 -167.1924 -174.271 -26.9845 61.6216 -151.0919 -55.7145 91.5721 -13.9225 -90.0822 33.7672 124.9769 -111.1738 74.6819 -42.7243 137.3077 2.9935 -98.4216 127.2642 -49.6597 163.6362 63.4582 -83.246 -119.431 22.1291 127.6255 -90.8145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00083 0.00095 0.00114 0.00156 0.00236 0.00272 0.00321 0.00437 0.00533 0.00917 0.00950 0.01125 0.01257 0.02014 0.02208 0.02262 0.02569 0.02793 0.02829 0.03233 0.03345 0.03575 0.03728 0.04034 0.04165 0.04411 0.04584 0.05190 0.05925 0.06015 0.07154 0.07681 0.08135 0.08413 0.09225 0.09679 0.09833 0.10244 0.10788 0.13546 0.15593 0.18149 0.22644 0.25613 0.27067 0.28796 0.30341 0.35652 0.36467 0.40153 0.41479 0.44738 0.45412 0.50600 0.51966 0.52429 0.53011 0.53110 0.53769 0.53779 0.53790 0.79250 Angle between quadratic step and forces= 79.02 degrees. 1 2 3 0.00304905 0.00000685 0.00000000 0.00000378 0.00000062 0.00000062 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 2.62126 2.62382 2.74143 2.80790 3.32405 2.19857 1.82258 1.85951 2.33245 1.82016 1.82618 1.82010 1.82372 1.89401 1.95053 1.95511 2.80876 3.04366 2.80039 1.82031 1.82728 1.83347 1.97795 1.89128 1.90839 1.88006 1.89505 1.91023 1.89896 2.11194 2.01432 2.01567 2.72079 2.02842 1.88622 1.92330 1.87128 1.86381 1.91287 1.98661 1.90944 2.25820 2.22455 1.88813 1.96094 2.23232 1.90960 1.97024 3.11113 2.98945 2.84958 2.97732 3.05288 3.10404 3.08415 3.09802 -0.83825 1.30783 -2.91806 -3.04160 -0.47097 1.07550 -2.63705 -0.97240 1.59823 -0.24299 -1.57223 0.58935 2.18126 -1.94035 1.30344 -0.74568 2.39647 0.05225 -1.71778 2.22118 -0.86673 2.85599 1.10755 -1.45292 -2.08446 0.38623 2.22749 -1.58501 -0.00002 -0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00009 0.00012 0.00018 -0.00056 -0.00019 0.00193 -0.00006 -0.00004 -0.00246 0.00000 0.00000 0.00000 0.00003 0.00029 -0.00009 0.00036 0.00017 -0.00163 -0.00101 -0.00002 0.00001 0.00002 -0.00028 0.00008 0.00009 -0.00028 0.00050 -0.00011 -0.00028 0.00088 0.00005 0.00114 0.00096 -0.00070 -0.00002 0.00010 0.00006 -0.00006 -0.00022 -0.00059 -0.00004 0.00093 -0.00098 0.00007 -0.00029 -0.00047 -0.00004 -0.00076 -0.00022 -0.00003 0.00035 0.00005 -0.00020 0.00024 0.00046 -0.00009 -0.00208 -0.00255 -0.00217 0.00233 0.00648 0.00230 0.00645 0.00242 0.00656 0.00471 0.00054 0.00003 -0.00318 -0.00368 -0.00374 -0.00348 -0.00189 -0.00030 -0.00274 -0.00116 0.00123 0.00089 0.00108 0.00074 0.00178 -0.00050 0.00182 -0.00046 0.00009 0.00012 0.00018 -0.00056 -0.00019 0.00193 -0.00006 -0.00004 -0.00246 0.00000 0.00000 0.00000 0.00003 0.00029 -0.00009 0.00036 0.00017 -0.00163 -0.00101 -0.00002 0.00001 0.00002 -0.00028 0.00008 0.00009 -0.00028 0.00050 -0.00011 -0.00028 0.00087 0.00005 0.00114 0.00096 -0.00070 -0.00002 0.00010 0.00006 -0.00006 -0.00022 -0.00059 -0.00004 0.00093 -0.00098 0.00007 -0.00029 -0.00047 -0.00004 -0.00076 -0.00022 -0.00003 0.00035 0.00005 -0.00020 0.00024 0.00046 -0.00009 -0.00208 -0.00255 -0.00217 0.00233 0.00648 0.00230 0.00645 0.00242 0.00656 0.00471 0.00054 0.00004 -0.00318 -0.00368 -0.00374 -0.00348 -0.00189 -0.00030 -0.00274 -0.00116 0.00123 0.00089 0.00108 0.00074 0.00178 -0.00050 0.00182 -0.00046 2.62135 2.62393 2.74161 2.80734 3.32386 2.20050 1.82251 1.85947 2.32999 1.82017 1.82619 1.82010 1.82375 1.89430 1.95044 1.95547 2.80892 3.04203 2.79938 1.82029 1.82728 1.83349 1.97766 1.89136 1.90848 1.87978 1.89555 1.91012 1.89868 2.11281 2.01437 2.01681 2.72175 2.02772 1.88619 1.92340 1.87134 1.86375 1.91264 1.98601 1.90940 2.25913 2.22356 1.88819 1.96065 2.23185 1.90956 1.96948 3.11091 2.98942 2.84994 2.97737 3.05268 3.10428 3.08460 3.09793 -0.84034 1.30528 -2.92023 -3.03927 -0.46449 1.07780 -2.63060 -0.96998 1.60480 -0.23829 -1.57169 0.58938 2.17808 -1.94403 1.29970 -0.74916 2.39458 0.05194 -1.72052 2.22002 -0.86549 2.85688 1.10864 -1.45218 -2.08268 0.38573 2.22930 -1.58547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.010316 0.003051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.554253e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 690.4818435793 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) -0.0215967737 0.000000 1.387112 0.000000 1.388464 2.318887 0.000000 1.450701 2.301404 2.293138 0.000000 1.485879 2.344623 2.334585 2.397453 0.000000 2.616020 2.756616 3.054787 1.759009 3.949396 0.000000 2.311363 3.432168 2.804907 2.815038 1.163435 4.522260 0.000000 4.619226 5.801185 4.965526 3.632906 4.538889 4.774227 3.850295 0.000000 3.415010 2.155746 4.106176 3.762699 4.460538 3.159841 5.543246 7.344919 0.000000 4.423506 4.671190 3.494494 4.499138 5.750837 3.667724 6.181415 6.866752 5.040767 0.000000 3.382199 4.606522 3.646931 3.566042 2.395530 5.278535 1.234277 3.312537 6.692225 6.797204 0.000000 3.899774 5.150359 3.846607 4.234653 2.973721 5.869465 1.872797 3.854508 7.279451 6.889052 0.965071 0.000000 3.277185 3.145841 3.498928 2.687407 4.705533 0.984009 5.358438 5.673367 2.990678 3.230202 6.156556 6.688143 0.000000 3.402893 2.837467 3.815541 3.081477 4.788656 1.623238 5.615563 6.373343 2.074471 3.783888 6.552413 7.124581 1.032176 0.000000 3.474433 4.772311 3.737301 3.255386 2.837167 4.893836 1.815349 2.325690 6.744989 6.562664 1.002265 1.613624 5.802856 6.316210 0.000000 3.261524 3.261303 3.063585 2.965563 4.738942 1.620734 5.352639 5.900361 3.349639 2.208474 6.129206 6.524784 1.034600 1.688849 5.826745 0.000000 3.876198 2.810870 4.500381 3.905011 5.061537 2.886026 6.068990 7.381908 0.966374 4.874239 7.148964 7.759518 2.511047 1.486329 7.074171 3.021808 0.000000 4.798776 3.663108 5.357375 4.866351 5.957414 3.759500 6.993665 8.319159 1.574881 5.384362 8.092664 8.692650 3.245760 2.225766 8.035096 3.695850 0.963269 0.000000 3.748782 4.997218 4.033286 2.908001 3.682541 4.209360 3.007914 0.963190 6.663732 6.156376 2.585614 3.135729 5.117444 5.790934 1.610634 5.254338 6.772771 7.725958 0.000000 3.166111 4.306537 3.595475 2.084292 3.397463 3.284885 3.026499 1.563318 5.816879 5.582338 2.997541 3.651431 4.210335 4.868767 2.171120 4.439738 5.866630 6.812264 0.966953 0.000000 3.554846 3.719221 2.770299 3.692551 4.936056 2.889573 5.469546 6.412259 4.141545 0.963154 6.194508 6.378098 2.507715 2.985059 6.003829 1.481904 4.037953 4.628782 5.662292 5.018383 0.000000 2.981495 3.355586 1.949482 3.374534 4.235433 3.066440 4.713126 6.035010 4.255084 1.578030 5.428897 5.542204 2.971811 3.417230 5.332185 2.062940 4.354193 5.038141 5.205971 4.659610 0.970230 0.000000 2.089968 2.450633 3.159734 2.893633 0.964466 4.359298 1.802651 5.043782 4.375874 6.481630 2.945689 3.606952 5.104282 5.024879 3.438287 5.274198 5.050138 5.898412 4.281106 3.963919 5.613244 4.980631 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:-.2434,-.6666,.3387;.8575,-1.5034,.2293;-.1904,.1698,1.4457;-.3005,.1705,-.8448;-1.479,-1.4875,.4242;1.2951,.8516,-1.135;-2.5305,-.9896,.4224;-3.2796,1.8615,-2.0545;2.8866,-1.7884,-.4407;2.2593,2.6135,1.9339;-3.6157,-.408,.3349;-4.0156,-.1243,1.1661;2.224,1.0893,-.9139;2.7788,.2197,-.9501;-3.4997,.3759,-.2787;2.2164,1.4561,.0535;3.3755,-1.1415,-.9664;4.3015,-1.4024,-1.0145;-2.8663,1.4686,-1.2782;-1.9422,1.2801,-1.4913;2.0626,1.7811,1.4911;1.2681,1.3866,1.8843;-1.4296,-2.3546,.005; 1.2333459 0.5100353 0.4755442 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= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901151238100 -783.901151238 1 7.815361110620e+02 -3.227041625214e+03 9.711441161085e+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= 2.80D+01 9.77D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.96D+00 1.88D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.98D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.26D-05 7.51D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.59D-08 2.46D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.46D-11 7.38D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.23D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.179 -2.329 61.913 -1.575 0.461 57.690 76.565 -2.948 73.587 -2.155 0.527 70.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3112.600S Wed Jun 28 11:17:19 2023 -24.80506 -24.79364 -24.79198 -19.34613 -19.31647 -19.31394 -19.30104 -19.29905 -19.28646 -7.01904 -1.35575 -1.31154 -1.31000 -1.25184 -1.22390 -1.19398 -1.18995 -1.18516 -1.17266 -0.75451 -0.75087 -0.74989 -0.74201 -0.72758 -0.71428 -0.71252 -0.70219 -0.68268 -0.65846 -0.64981 -0.61190 -0.59723 -0.57268 -0.57061 -0.56362 -0.56024 -0.55020 -0.54521 -0.54062 -0.53161 -0.52136 -0.51422 -0.50442 -0.49462 -0.49356 -0.48055 -0.14358 -0.12334 -0.11163 -0.10044 -0.08826 -0.06142 -0.05077 -0.03957 -0.02810 -0.01299 -0.01023 -0.00326 0.00212 0.00828 0.01343 0.01704 0.02168 0.03347 0.03621 0.04326 0.04932 0.06146 0.06466 0.06604 0.07727 0.07806 0.08314 0.08620 0.09548 0.09767 0.11203 0.11967 0.12265 0.12454 0.13396 0.13933 0.14497 0.15386 0.15465 0.17195 0.18043 0.18619 0.18875 0.20268 0.20599 0.22443 0.23360 0.24002 0.25055 0.27440 0.29218 0.30791 0.32444 0.33024 0.35448 0.35865 0.36284 0.37087 0.37212 0.37730 0.38226 0.39993 0.40926 0.41235 0.42332 0.43097 0.43387 0.43856 0.46142 0.48489 0.48918 0.50744 0.52586 0.62477 0.74551 0.77270 0.78259 0.80313 0.81150 0.81436 0.82983 0.83216 0.84612 0.86269 0.87315 0.87597 0.88478 0.88909 0.89821 0.91057 0.91255 0.92867 0.94846 1.04038 1.05685 1.07748 1.09497 1.11088 1.12066 1.12781 1.15763 1.16260 1.17840 1.19153 1.20081 1.21768 1.23389 1.23862 1.25732 1.26432 1.27437 1.28357 1.29334 1.30136 1.30500 1.32008 1.32952 1.35323 1.36419 1.36957 1.40403 1.41436 1.43376 1.44023 1.45652 1.47466 1.50285 1.53107 1.55433 1.56811 1.59801 1.61596 1.65345 1.70649 1.71055 1.76282 1.78615 1.82120 1.84128 1.85739 1.86393 1.87454 1.88235 1.90337 1.95006 1.98774 2.00872 2.02407 2.05104 2.08441 2.08748 2.12012 2.13170 2.16076 2.17991 2.23142 2.25539 2.30903 2.31432 2.33786 2.39202 2.47442 2.48031 2.50462 2.50980 2.54471 2.58492 2.59675 2.68622 2.69770 2.92988 2.96898 2.97621 2.98213 2.98346 2.98954 3.00350 3.02976 3.08322 3.09473 3.11956 3.13243 3.13784 3.15649 3.19055 3.19906 3.32075 3.45652 3.49301 3.55408 3.55911 3.56291 3.62412 3.63532 3.64943 3.65441 3.66235 3.67408 3.67776 3.68551 3.69826 3.70437 3.72110 3.74225 3.75302 3.76105 3.78144 3.79873 3.83922 3.94168 4.09089 4.10350 4.23835 4.49807 4.53693 4.78090 4.79422 4.79994 4.82668 4.87473 4.93441 5.10232 5.12889 5.20126 5.21437 5.35139 5.47190 5.48321 5.49177 5.51722 5.53350 5.64763 5.78199 6.16352 6.17426 6.25260 6.26905 6.33962 6.37086 6.44816 6.45394 6.48475 14.39781 49.69456 49.70413 49.72833 49.73621 49.74223 49.76670 66.68005 66.69381 66.70695 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 1.030220 -0.416805 -0.386174 -0.480530 -0.756712 0.333720 0.589359 0.327934 0.325764 0.339595 -0.619340 0.322887 -0.531094 0.512895 0.447717 0.482941 -0.614808 0.342063 -0.610476 0.310812 -0.620828 0.334741 0.336119 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 1.030220 -0.416805 -0.386174 -0.480530 0.168766 0.151263 0.798463 0.053020 0.028269 0.053508 1.00000 5.96690797e-02 4.32203691e-01 -2.61049836e-01 6.91790251e+01 -2.32922456e+00 6.19129278e+01 -1.57531079e+00 4.61480961e-01 5.76904446e+01 -3.2176 -0.0005 0.0003 0.0005 1.8369 4.3003 19.4349 33.4416 42.6296 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 19.3873 33.4337 42.6273 50.2978 70.2854 76.8351 84.3424 94.1955 115.3536 140.2229 183.2775 184.7403 203.6458 214.4560 242.8780 296.4845 319.7443 328.7753 339.7693 344.7228 361.3133 372.1687 403.6783 409.3921 435.0952 450.4640 471.3141 489.1070 505.6696 512.7700 565.4552 595.6972 685.7022 706.1574 720.6172 808.9596 950.0840 973.1230 984.6432 1019.7108 1168.5558 1298.3654 1389.3787 1551.6319 1565.0629 1595.5873 1610.1179 1615.9594 1737.4971 1741.2078 1773.6696 2536.1439 2728.3219 3140.0505 3507.0737 3728.3075 3773.0421 3785.9526 3838.9874 3842.3307 3881.5427 3890.0869 3896.3163 5.3831 8.5006 5.5256 7.4528 6.6760 5.1721 4.3657 4.1394 6.1307 4.1685 3.8896 1.2159 1.5046 1.1803 1.3463 2.6735 2.7531 1.4141 1.1900 3.6696 3.3722 2.9699 1.2466 1.2149 1.1617 6.6146 1.5670 2.0045 1.5307 5.8270 1.6250 1.5733 1.0554 2.4015 1.4799 2.0571 2.1180 1.0781 1.3569 3.6627 3.0980 1.6811 1.0931 1.0613 1.0976 1.1010 1.0920 1.0862 1.0520 1.0589 1.0469 1.1165 1.0553 1.0675 1.0623 1.0514 1.0471 1.0451 1.0662 1.0668 1.0778 1.0815 1.0840 0.0012 0.0056 0.0059 0.0111 0.0194 0.0180 0.0183 0.0216 0.0481 0.0483 0.0770 0.0244 0.0368 0.0320 0.0468 0.1385 0.1658 0.0901 0.0809 0.2569 0.2594 0.2424 0.1197 0.1200 0.1296 0.7908 0.2051 0.2825 0.2306 0.9027 0.3061 0.3289 0.2924 0.7056 0.4528 0.7932 1.1264 0.6015 0.7751 2.2439 2.4925 1.6697 1.2432 1.5055 1.5840 1.6516 1.6680 1.6711 1.8711 1.8914 1.9404 4.2312 4.6283 6.2012 7.6980 8.6110 8.7827 8.8257 9.2585 9.2790 9.5672 9.6426 9.6958 0.7227 3.9604 1.4324 0.7986 6.3922 10.9530 10.8964 3.0065 10.4386 15.5677 125.5224 142.1910 123.9051 123.8520 122.2595 82.6880 86.0797 91.2375 64.3052 48.4910 25.0033 174.3504 31.2614 127.3484 219.7073 30.7603 65.5329 82.0114 242.2766 32.4941 304.2829 101.5484 10.2935 213.6437 248.5833 600.0210 235.6820 61.8400 450.8742 425.3822 98.9668 1590.3753 361.1490 294.4809 194.3955 34.6306 44.6659 58.5516 231.7453 339.4799 37.2735 3009.8571 1184.4968 1240.4509 571.4091 201.7516 92.9539 68.2921 192.0064 115.7515 213.6280 219.4396 215.7430 -0.01 -0.03 -0.07 0.02 0.01 -0.01 -0.10 -0.01 -0.08 0.02 -0.05 -0.09 0.01 -0.06 -0.12 0.05 -0.12 -0.11 0.00 -0.05 -0.03 0.04 0.27 0.36 0.12 -0.03 0.19 -0.22 0.13 -0.17 0.02 -0.01 0.08 0.07 -0.10 0.13 0.03 -0.08 -0.07 0.06 -0.07 0.04 0.04 0.06 0.17 -0.05 -0.01 -0.10 0.12 -0.04 0.19 0.14 -0.01 0.26 0.06 0.15 0.29 0.04 0.11 0.20 -0.17 0.10 -0.13 -0.17 0.09 -0.15 -0.01 -0.01 -0.22 -0.03 0.15 0.04 0.09 0.28 0.18 -0.23 0.20 0.02 0.00 0.10 0.00 0.06 0.02 -0.05 0.07 -0.05 -0.05 -0.04 -0.09 -0.09 -0.03 0.03 0.14 0.12 -0.09 -0.00 0.16 -0.27 0.02 -0.04 -0.22 -0.13 -0.10 -0.31 -0.12 0.08 -0.10 -0.04 0.04 -0.12 -0.08 -0.05 -0.15 -0.06 0.09 -0.16 -0.01 0.03 -0.14 -0.14 0.03 -0.12 -0.23 -0.06 -0.03 0.12 -0.03 0.06 0.17 0.08 -0.24 0.00 -0.00 -0.13 -0.06 0.20 0.02 -0.05 -0.02 0.02 -0.11 0.01 0.05 -0.02 -0.10 0.07 -0.13 0.04 -0.01 -0.13 -0.01 0.03 -0.13 0.06 0.04 0.02 -0.04 0.07 0.10 -0.10 -0.30 -0.10 0.03 0.01 0.02 0.02 -0.15 0.16 0.03 0.13 0.32 0.30 0.28 0.40 0.05 0.02 0.08 0.04 0.02 0.06 -0.01 0.04 0.20 0.02 -0.03 0.10 0.04 0.02 0.04 0.04 0.02 0.07 -0.05 -0.20 -0.07 -0.06 -0.22 -0.10 0.01 -0.13 0.12 -0.04 -0.09 0.05 -0.06 0.07 -0.21 -0.01 -0.08 0.03 0.03 -0.05 0.23 -0.13 0.08 -0.08 0.07 -0.22 -0.09 0.00 -0.07 0.03 -0.09 0.08 0.04 -0.01 -0.00 -0.00 0.34 0.07 0.06 -0.18 0.12 -0.17 -0.06 -0.02 0.11 0.09 0.07 -0.02 0.12 0.10 -0.02 -0.10 0.12 0.02 -0.08 0.14 -0.06 0.19 0.08 -0.00 -0.08 0.07 0.04 -0.19 0.09 -0.22 -0.21 0.03 -0.32 0.31 0.04 0.06 0.27 -0.13 0.03 -0.09 0.01 0.06 -0.10 0.01 0.04 -0.00 -0.08 0.05 -0.00 0.00 -0.07 -0.04 -0.05 -0.01 0.09 0.16 -0.20 -0.06 -0.17 -0.18 -0.01 0.01 0.12 -0.08 0.04 0.03 0.02 -0.04 0.03 -0.15 0.20 0.18 -0.02 0.10 0.14 0.36 -0.09 0.08 -0.07 -0.10 -0.08 -0.22 -0.19 -0.12 -0.09 0.05 0.03 -0.07 0.06 0.04 -0.09 -0.06 -0.01 -0.02 0.03 0.04 0.00 0.10 0.18 0.02 0.14 0.26 -0.09 0.09 0.10 -0.13 0.05 -0.03 0.28 -0.08 0.09 0.25 0.00 0.13 -0.02 -0.05 0.24 -0.02 -0.04 0.06 0.02 0.04 0.05 -0.08 -0.04 0.06 -0.10 -0.06 0.05 -0.00 -0.09 0.08 -0.14 -0.13 -0.05 0.07 -0.00 0.02 -0.09 0.06 -0.11 0.43 0.06 0.07 -0.00 -0.23 -0.03 0.10 0.14 0.00 0.12 0.18 -0.01 -0.15 -0.03 -0.11 -0.05 0.04 -0.11 0.11 0.11 -0.03 -0.13 -0.06 -0.09 0.24 0.15 0.02 0.29 0.33 -0.07 -0.02 0.12 -0.12 -0.03 0.13 -0.17 -0.01 -0.21 -0.06 -0.01 -0.22 -0.06 -0.04 -0.03 -0.03 -0.06 0.01 0.02 -0.06 0.00 -0.05 0.00 -0.02 0.04 -0.02 0.10 0.04 -0.06 0.07 -0.04 -0.05 0.06 -0.10 -0.22 0.07 -0.01 0.40 -0.22 -0.02 -0.10 0.16 0.14 0.10 -0.18 -0.00 -0.07 -0.02 -0.02 -0.01 0.02 -0.00 -0.04 0.09 -0.15 -0.04 0.09 -0.10 0.03 -0.02 -0.04 -0.02 0.06 -0.14 -0.02 0.10 0.13 -0.02 0.09 0.27 0.24 -0.18 0.09 0.26 -0.29 0.28 0.07 -0.13 -0.09 0.08 -0.15 -0.10 0.00 -0.00 0.12 -0.05 0.02 -0.01 -0.05 0.04 -0.10 0.03 0.06 -0.05 -0.12 0.01 -0.04 -0.04 0.04 0.08 -0.07 -0.16 0.14 -0.11 0.04 0.04 0.25 -0.13 -0.02 0.39 -0.21 -0.18 -0.10 0.20 -0.08 -0.05 -0.00 -0.02 -0.06 0.02 -0.03 -0.07 -0.14 0.14 -0.02 -0.10 0.09 0.02 -0.00 -0.03 -0.05 -0.09 0.13 0.20 -0.03 -0.12 0.23 0.12 -0.32 0.15 -0.08 0.05 0.16 -0.19 0.16 -0.02 0.10 0.08 -0.02 0.13 0.10 -0.02 -0.02 0.19 -0.00 0.01 -0.03 0.12 0.18 -0.16 0.01 0.00 -0.02 -0.20 0.05 -0.01 0.13 -0.12 0.06 -0.14 -0.00 0.02 0.05 -0.04 -0.01 0.01 -0.15 -0.06 -0.32 0.00 0.16 0.02 0.00 0.02 0.24 0.03 -0.03 0.31 0.07 -0.00 -0.13 -0.07 0.04 -0.18 -0.11 0.07 0.28 0.02 -0.06 -0.10 -0.04 0.02 -0.23 -0.10 0.12 -0.21 -0.09 0.37 0.08 0.01 -0.02 0.07 0.01 -0.03 -0.01 -0.00 0.05 0.00 0.02 0.08 0.20 -0.09 -0.00 -0.03 -0.03 0.02 -0.00 0.00 0.05 -0.14 -0.08 0.04 0.03 0.02 0.03 -0.02 -0.07 -0.17 -0.19 -0.12 0.17 0.00 -0.05 -0.08 0.02 0.02 -0.01 0.11 -0.04 0.06 0.45 0.19 -0.06 0.00 0.01 0.02 0.08 0.01 0.06 -0.15 -0.07 -0.00 -0.11 -0.04 -0.01 -0.01 0.01 0.03 0.01 0.02 -0.06 0.00 0.01 0.02 0.01 0.05 -0.14 0.01 -0.00 -0.02 0.02 0.03 -0.00 0.27 0.19 0.01 0.34 0.29 0.24 -0.03 0.03 -0.38 -0.05 0.02 -0.01 -0.04 0.04 -0.05 -0.11 -0.04 0.02 -0.14 -0.05 0.01 -0.03 -0.14 0.11 0.26 0.20 -0.14 0.25 -0.19 0.11 0.16 0.25 -0.02 -0.12 0.07 -0.09 -0.01 0.13 -0.13 -0.05 -0.04 0.08 -0.25 -0.11 -0.00 0.24 0.09 0.01 0.17 0.01 0.02 -0.11 -0.05 0.13 0.14 0.05 0.04 0.01 0.02 -0.04 0.04 0.05 0.30 0.09 0.04 -0.08 0.07 -0.04 -0.11 0.09 0.04 -0.02 0.07 0.07 -0.03 -0.16 0.06 -0.34 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.02 0.01 -0.09 0.04 -0.03 -0.06 -0.14 -0.02 -0.13 0.12 -0.05 -0.14 0.11 -0.09 0.01 0.02 -0.03 0.07 0.04 -0.00 -0.00 -0.02 0.00 0.01 -0.04 0.01 0.05 0.02 -0.04 -0.00 -0.01 -0.01 0.01 -0.01 -0.09 0.16 0.32 0.85 -0.03 -0.01 0.03 -0.02 -0.01 0.04 0.02 0.01 0.02 0.01 -0.01 -0.02 0.03 -0.04 0.09 0.04 0.04 0.00 0.01 0.01 -0.01 0.03 0.01 0.01 0.03 0.01 -0.00 0.02 0.02 0.01 -0.08 -0.03 0.00 0.14 -0.03 0.05 0.09 0.59 0.22 0.00 0.02 0.03 0.33 -0.22 0.23 -0.05 -0.04 0.05 -0.14 -0.07 0.02 -0.07 -0.04 -0.01 -0.07 -0.05 -0.00 -0.13 -0.05 0.07 -0.05 -0.03 -0.04 -0.01 -0.01 -0.02 0.06 0.18 0.32 0.05 -0.01 -0.06 0.02 0.02 -0.19 -0.06 -0.01 0.01 -0.06 0.09 0.09 -0.06 0.12 -0.20 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.04 0.01 0.01 -0.04 0.01 -0.00 -0.01 -0.34 -0.16 -0.02 0.01 -0.03 0.65 -0.37 0.45 0.02 0.02 -0.02 0.03 0.02 -0.02 0.05 0.00 -0.01 0.04 -0.01 -0.00 0.05 0.02 -0.03 0.06 0.03 -0.04 0.02 -0.00 -0.01 0.03 -0.00 0.07 -0.02 0.01 0.03 0.01 0.03 0.16 -0.04 0.04 -0.01 -0.04 0.16 0.09 0.01 -0.03 0.05 -0.05 -0.03 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.03 0.01 0.01 -0.02 -0.01 -0.00 0.04 -0.01 0.04 -0.15 0.04 -0.07 -0.11 0.60 0.41 -0.06 0.01 -0.07 0.08 -0.05 0.10 0.05 0.03 -0.05 0.32 0.19 0.03 0.05 0.02 0.00 0.06 0.03 -0.00 0.10 -0.01 -0.13 0.06 0.03 -0.01 0.02 0.01 -0.00 -0.01 -0.10 -0.05 -0.03 -0.09 0.02 -0.07 -0.03 -0.22 0.01 0.03 -0.01 0.01 0.00 -0.03 0.09 -0.16 0.32 -0.02 0.03 -0.02 -0.11 -0.10 -0.00 -0.04 0.08 -0.05 0.03 0.11 0.05 0.04 -0.05 -0.04 -0.03 0.02 0.01 0.06 -0.23 -0.03 -0.01 -0.08 -0.14 0.02 -0.05 -0.04 0.04 0.00 -0.05 0.04 -0.13 0.09 0.24 -0.00 0.15 -0.02 0.00 0.00 -0.03 0.01 -0.00 0.04 -0.16 0.07 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.03 0.04 0.04 0.06 0.11 -0.08 0.06 0.15 -0.11 -0.00 -0.01 -0.00 -0.07 0.09 -0.04 0.26 -0.36 0.66 0.01 -0.02 -0.03 0.11 0.09 0.08 0.09 -0.08 0.02 -0.11 -0.06 -0.02 -0.04 0.03 -0.12 0.04 0.08 -0.05 -0.10 -0.05 -0.11 0.11 0.00 -0.12 0.21 0.08 0.31 0.05 -0.05 0.09 -0.13 -0.02 0.04 0.22 0.17 0.15 0.05 -0.01 0.01 -0.03 -0.08 0.03 -0.14 -0.06 -0.01 0.03 0.01 -0.00 -0.04 0.00 -0.01 0.02 0.21 -0.07 0.02 0.07 -0.04 -0.01 -0.13 -0.01 -0.00 0.01 -0.01 0.02 -0.03 -0.01 0.07 -0.31 0.60 -0.00 0.01 -0.00 -0.05 -0.05 0.01 0.01 0.03 -0.02 -0.01 0.03 0.01 0.01 -0.02 0.00 0.04 0.07 -0.05 0.04 -0.01 -0.01 -0.03 0.02 0.06 0.46 0.15 0.62 -0.05 0.02 0.03 0.05 0.01 -0.02 -0.01 -0.03 -0.03 0.06 -0.05 -0.02 -0.05 -0.17 0.02 0.05 0.03 -0.01 0.07 -0.02 -0.05 -0.07 0.03 -0.02 0.05 0.47 -0.17 -0.01 -0.03 0.02 -0.02 -0.02 -0.01 -0.00 0.01 0.03 -0.06 0.04 -0.05 0.00 0.06 -0.17 0.00 -0.02 -0.00 0.02 -0.00 -0.02 -0.02 0.01 -0.02 0.02 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.07 -0.01 -0.01 0.03 -0.01 0.43 0.26 -0.14 -0.05 0.03 -0.03 -0.09 0.04 0.02 -0.01 -0.01 0.01 0.17 0.18 0.03 0.01 -0.04 -0.03 0.04 -0.04 -0.01 -0.12 -0.11 -0.14 0.01 -0.02 -0.05 -0.02 0.04 0.00 -0.03 0.00 -0.02 -0.05 -0.02 -0.03 0.18 0.40 0.61 0.00 0.01 0.03 0.04 -0.06 0.04 -0.01 -0.01 0.04 0.00 -0.01 -0.01 0.05 0.06 -0.14 -0.14 -0.07 0.04 0.16 -0.03 -0.04 -0.02 0.04 0.14 -0.02 -0.12 -0.00 -0.07 0.02 0.11 -0.26 -0.16 0.05 0.06 0.10 0.20 -0.19 0.08 0.18 -0.06 -0.00 0.01 -0.10 0.03 -0.02 0.01 -0.05 -0.16 0.04 -0.06 -0.11 0.06 0.00 0.03 0.08 -0.00 -0.23 -0.02 0.00 0.00 -0.02 0.01 -0.09 0.03 0.04 0.00 -0.08 -0.11 -0.35 0.01 0.05 0.16 0.03 -0.04 0.10 -0.03 -0.16 0.55 0.01 0.02 -0.00 0.02 0.00 -0.03 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.00 0.03 0.00 0.11 -0.18 -0.02 -0.00 0.01 0.01 -0.13 -0.08 0.04 -0.32 0.15 -0.31 0.26 0.02 -0.36 -0.01 0.00 -0.00 -0.03 -0.02 -0.01 0.07 -0.22 0.12 0.13 -0.21 0.10 0.03 0.02 0.02 -0.03 -0.22 0.11 -0.09 0.25 0.02 -0.15 0.06 -0.09 0.01 0.00 0.01 -0.04 -0.06 -0.16 -0.00 -0.06 -0.10 -0.16 0.33 -0.05 0.01 -0.02 0.12 0.03 -0.04 -0.02 0.04 0.02 -0.08 -0.09 -0.04 0.00 0.10 -0.01 -0.00 -0.01 0.01 0.08 -0.04 0.16 0.10 -0.00 0.03 0.04 0.12 0.09 -0.02 0.34 -0.01 0.41 0.24 -0.03 -0.29 -0.03 0.03 -0.01 -0.00 0.12 -0.03 -0.05 0.12 0.17 -0.13 0.11 0.11 -0.05 -0.03 -0.08 -0.07 0.05 0.26 -0.02 -0.09 -0.02 0.08 0.25 0.04 -0.03 -0.01 0.01 0.02 0.05 0.17 0.02 -0.05 -0.17 -0.10 0.19 -0.16 -0.05 -0.08 0.25 0.02 -0.00 0.01 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.02 0.03 -0.05 -0.13 0.04 -0.01 -0.02 0.12 0.09 -0.02 -0.08 0.22 0.19 0.22 0.16 -0.39 0.01 0.03 -0.00 -0.16 -0.12 -0.04 -0.00 0.03 -0.05 0.08 0.09 -0.12 -0.06 0.07 0.04 -0.11 -0.14 0.03 0.03 -0.02 -0.01 -0.03 -0.24 0.01 -0.02 -0.01 0.00 -0.02 -0.12 0.10 -0.01 -0.03 0.08 -0.29 0.56 0.10 0.02 -0.07 0.13 -0.01 0.01 0.02 -0.02 0.01 -0.02 0.02 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.02 -0.07 -0.01 -0.07 0.01 -0.03 -0.16 -0.14 0.02 -0.03 0.18 0.18 0.07 0.05 -0.14 -0.05 -0.06 -0.01 0.56 0.43 0.12 -0.00 0.01 -0.00 0.07 0.07 -0.05 0.07 -0.19 -0.17 -0.04 -0.04 0.03 0.01 -0.01 -0.01 -0.02 -0.13 0.01 0.03 0.03 0.01 0.01 0.11 -0.14 -0.01 -0.01 0.01 -0.08 0.16 0.03 -0.02 0.18 -0.36 -0.04 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.00 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.00 -0.23 0.18 -0.07 0.01 0.04 -0.06 -0.01 0.02 -0.13 0.51 0.44 -0.08 -0.07 0.15 0.01 -0.01 0.02 -0.19 -0.16 -0.02 -0.02 -0.02 0.04 0.20 0.14 -0.07 0.06 0.04 0.08 0.06 0.04 0.02 0.02 0.01 -0.04 -0.07 -0.35 0.03 0.01 -0.00 -0.02 0.06 0.23 -0.01 0.01 0.01 -0.04 0.10 -0.20 -0.06 -0.00 -0.02 0.04 -0.07 0.17 0.02 -0.22 0.05 -0.00 0.00 -0.10 0.27 -0.00 -0.13 -0.27 0.07 0.17 -0.04 0.06 0.04 -0.21 0.06 0.01 -0.02 0.17 0.10 -0.07 0.09 0.02 0.11 0.11 0.05 -0.16 0.20 -0.08 0.02 0.05 -0.25 0.00 0.01 0.03 0.02 0.01 0.03 0.02 0.05 -0.05 0.03 -0.16 -0.07 0.06 0.01 -0.01 -0.01 0.02 0.04 -0.02 -0.02 -0.00 -0.02 0.06 0.13 0.22 -0.02 -0.00 -0.01 0.22 -0.08 0.37 0.28 0.07 0.20 -0.02 0.01 -0.06 -0.00 0.03 0.08 0.04 -0.08 -0.03 0.00 0.06 -0.05 -0.03 -0.03 0.04 0.01 0.06 -0.08 0.01 -0.07 0.11 -0.31 -0.12 0.15 0.05 -0.14 -0.11 0.09 0.05 -0.15 -0.01 0.01 0.01 -0.19 0.10 -0.11 0.01 0.01 -0.01 -0.05 -0.03 0.02 0.22 -0.04 -0.00 -0.06 -0.05 0.02 -0.01 -0.01 0.01 0.02 0.11 -0.01 0.03 -0.05 0.00 0.17 0.73 -0.06 -0.01 -0.01 0.01 -0.04 0.14 0.10 -0.08 -0.05 0.07 0.03 0.02 -0.07 0.01 -0.04 0.08 -0.03 -0.09 -0.06 -0.01 0.13 -0.06 0.03 -0.00 0.10 0.04 0.03 -0.18 0.10 0.02 0.03 0.15 0.04 -0.07 -0.07 0.16 0.11 0.06 0.02 -0.07 -0.01 -0.00 -0.01 0.12 0.16 -0.01 -0.00 -0.02 0.02 0.04 0.02 -0.02 -0.12 -0.07 -0.11 -0.15 -0.09 0.04 0.01 0.01 -0.01 -0.03 -0.13 0.02 -0.02 0.03 0.02 -0.13 -0.51 -0.01 -0.03 0.01 -0.02 0.35 -0.26 0.46 -0.07 0.04 -0.01 0.03 0.04 0.03 0.01 -0.01 -0.05 -0.01 0.08 0.01 0.00 -0.06 0.06 0.01 -0.04 -0.06 0.07 0.03 -0.23 0.11 -0.12 -0.04 -0.13 -0.06 0.07 0.03 0.03 0.07 0.10 0.05 -0.17 -0.04 0.05 -0.01 -0.08 0.07 -0.04 0.01 0.01 0.00 0.02 0.01 0.02 0.04 0.04 0.02 -0.21 -0.11 0.05 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.03 0.02 0.04 0.20 -0.03 -0.04 -0.00 -0.02 0.43 -0.27 0.63 0.07 -0.10 0.09 0.15 -0.04 -0.03 0.15 -0.21 -0.01 -0.19 -0.02 -0.00 -0.22 -0.01 0.03 0.10 0.32 -0.02 0.00 0.09 -0.05 0.04 0.34 0.16 -0.26 -0.09 0.11 -0.00 0.05 0.07 -0.03 -0.01 0.06 0.02 -0.07 0.02 -0.06 0.04 -0.06 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.14 -0.12 -0.04 0.02 0.03 0.00 0.01 -0.01 -0.00 0.00 -0.05 -0.01 0.05 -0.01 -0.01 0.12 0.52 -0.12 0.02 0.02 0.00 0.01 -0.03 -0.05 -0.15 0.28 0.04 0.08 0.09 -0.02 -0.03 -0.02 0.00 -0.01 0.00 0.05 -0.02 -0.00 -0.03 0.09 -0.06 -0.03 -0.03 0.01 0.03 0.35 -0.23 0.13 -0.01 -0.06 0.02 -0.07 0.09 0.03 -0.12 -0.05 0.18 -0.06 0.06 -0.00 -0.29 0.50 -0.27 -0.03 -0.02 0.01 0.02 0.01 -0.02 -0.04 -0.19 -0.27 0.07 0.09 -0.03 0.01 0.00 -0.01 -0.02 -0.12 0.03 -0.01 -0.02 0.04 -0.02 -0.04 0.01 0.02 0.01 0.00 -0.14 0.01 -0.31 0.08 -0.12 0.08 -0.05 -0.05 0.02 -0.00 0.04 -0.01 0.02 0.00 -0.03 0.02 -0.02 0.05 -0.07 0.04 -0.05 0.01 -0.03 0.02 -0.09 0.05 0.35 0.06 0.05 -0.03 0.03 -0.04 -0.01 0.05 0.02 -0.07 0.10 -0.07 0.05 -0.39 0.37 -0.34 0.01 0.01 -0.01 0.00 0.00 0.01 0.14 -0.38 -0.37 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.01 0.05 -0.01 -0.01 0.03 0.00 -0.06 -0.20 -0.03 -0.01 -0.00 -0.00 0.06 -0.01 0.13 -0.19 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.20 0.36 0.46 -0.04 0.00 0.01 0.00 0.01 -0.00 -0.05 0.05 0.00 0.03 0.05 -0.13 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.22 -0.13 -0.43 0.01 -0.00 -0.01 0.48 -0.26 0.08 0.01 0.01 0.01 0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 -0.01 0.06 -0.02 0.15 0.04 -0.01 -0.00 0.02 0.08 -0.10 -0.08 0.08 0.01 -0.00 -0.08 -0.09 0.03 -0.09 0.14 -0.00 0.07 0.01 -0.06 0.53 -0.31 0.39 -0.05 -0.11 -0.02 -0.06 0.01 -0.10 0.15 0.05 -0.06 -0.02 0.12 0.04 -0.01 -0.03 0.21 -0.04 0.06 -0.03 -0.03 0.02 -0.23 -0.16 -0.17 -0.14 0.02 0.05 0.02 -0.13 0.07 0.03 0.01 -0.01 -0.02 -0.18 0.01 0.00 -0.02 0.02 0.01 0.05 0.01 0.01 0.02 0.01 -0.05 -0.02 -0.16 -0.19 0.04 0.06 0.01 0.03 -0.02 -0.05 0.04 0.01 -0.00 -0.05 -0.06 -0.02 -0.03 0.05 0.07 0.04 0.00 -0.01 -0.56 0.58 0.22 -0.02 -0.06 0.00 -0.03 -0.00 0.09 -0.15 -0.06 0.05 0.04 -0.15 -0.01 0.01 -0.01 0.06 0.01 0.02 0.02 0.03 -0.03 0.23 0.17 0.03 -0.11 0.02 0.01 0.17 0.10 -0.06 -0.03 -0.01 0.01 0.02 0.17 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.00 0.05 0.03 0.18 0.03 0.03 0.03 -0.12 -0.08 0.04 -0.04 0.03 0.01 -0.00 -0.05 -0.06 0.01 -0.02 0.03 0.18 0.03 0.01 0.02 0.16 -0.21 -0.46 0.10 0.11 0.01 0.06 -0.01 -0.01 0.02 0.00 0.02 -0.00 0.01 -0.08 0.03 0.02 -0.22 0.06 -0.05 0.01 -0.00 0.00 -0.09 -0.07 0.03 0.21 0.02 -0.02 -0.10 -0.05 0.03 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.02 -0.02 0.00 -0.03 0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 0.67 0.12 -0.13 -0.02 0.21 -0.17 0.07 -0.06 0.01 -0.00 -0.01 0.02 0.00 -0.04 0.05 -0.09 0.00 0.03 -0.00 -0.08 0.11 -0.30 -0.34 0.09 0.16 0.09 -0.07 0.01 -0.03 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 0.09 -0.03 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.58 0.09 0.20 0.06 0.02 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 -0.02 0.00 -0.01 -0.03 -0.14 0.11 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.42 0.10 -0.13 -0.01 0.03 0.03 0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.11 0.24 0.20 0.01 -0.03 -0.05 -0.01 -0.01 0.01 -0.07 0.13 0.05 0.03 0.04 -0.15 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.23 -0.24 0.54 -0.08 -0.03 -0.04 0.07 0.53 -0.27 0.02 0.01 -0.02 -0.02 -0.17 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.01 -0.03 -0.00 0.02 0.07 0.15 0.08 0.01 -0.00 0.11 -0.06 0.07 -0.05 0.04 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.02 0.01 -0.02 -0.02 0.04 0.01 0.07 -0.08 0.25 0.11 0.10 -0.04 -0.01 0.03 0.01 -0.01 0.00 -0.01 -0.04 -0.03 -0.02 0.09 0.11 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.07 0.71 0.21 0.37 0.01 0.09 -0.05 0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.03 0.00 -0.02 -0.02 -0.11 0.12 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.34 -0.05 0.06 0.13 0.12 0.37 0.01 -0.00 -0.02 -0.02 -0.09 -0.14 -0.01 0.02 -0.05 -0.14 0.03 0.00 0.03 -0.04 -0.14 0.07 -0.42 -0.25 -0.03 -0.00 0.02 0.02 -0.03 -0.00 -0.10 -0.04 0.11 0.03 0.00 0.01 -0.03 0.03 -0.04 0.00 0.00 0.02 0.09 0.09 -0.20 0.00 -0.06 -0.03 -0.01 -0.15 0.06 -0.01 -0.00 0.00 0.01 0.05 0.01 -0.00 -0.00 0.00 0.01 0.04 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.10 0.60 0.09 -0.04 0.37 -0.11 -0.13 -0.11 0.07 0.01 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.07 -0.03 0.02 -0.02 0.02 0.02 -0.65 0.14 -0.12 -0.05 -0.01 0.02 0.01 0.00 0.00 0.04 0.01 -0.04 0.02 0.01 0.03 -0.11 -0.14 0.02 0.00 -0.01 -0.00 0.04 0.03 0.00 -0.13 -0.14 -0.26 0.02 0.08 -0.02 -0.00 0.01 -0.00 -0.02 -0.05 0.04 0.01 0.01 -0.00 0.01 0.03 -0.02 -0.00 0.00 0.00 0.02 -0.02 0.05 0.42 0.06 -0.09 0.04 0.20 0.07 -0.01 -0.02 -0.00 -0.00 -0.03 -0.04 -0.00 -0.02 0.01 0.05 -0.07 -0.02 0.01 -0.04 0.01 -0.54 0.49 0.31 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.00 0.05 -0.19 0.10 0.00 0.01 0.00 -0.04 -0.05 0.03 -0.05 -0.04 -0.18 -0.01 -0.07 0.02 0.00 -0.01 0.00 0.01 0.04 -0.03 0.01 0.01 -0.01 0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.43 -0.13 0.06 -0.02 0.01 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 0.01 0.21 -0.24 -0.03 0.05 0.04 -0.02 0.00 0.01 -0.00 -0.05 -0.03 0.03 0.02 -0.09 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.05 0.04 0.37 0.26 -0.44 -0.01 -0.00 -0.02 0.23 0.58 -0.24 -0.01 -0.01 0.01 0.03 0.14 -0.03 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 0.01 0.04 0.09 -0.02 -0.01 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 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.08 -0.21 0.85 -0.05 -0.01 0.03 0.05 -0.03 0.01 -0.01 -0.00 0.01 0.00 0.02 -0.04 0.21 -0.14 0.11 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.28 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.05 0.03 0.01 -0.00 -0.00 0.01 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.22 0.02 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.00 0.23 0.68 0.08 -0.04 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.01 -0.06 0.35 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.13 0.26 0.36 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.33 -0.02 0.01 -0.01 0.02 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 0.01 0.03 -0.09 -0.01 0.03 -0.05 -0.02 0.00 0.01 0.49 -0.30 0.05 0.28 0.07 -0.23 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.03 0.11 0.08 0.02 -0.01 -0.01 0.18 -0.01 0.04 -0.03 0.05 -0.02 -0.13 -0.46 0.30 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 0.03 0.01 -0.30 -0.23 -0.03 -0.01 0.00 -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 -0.00 0.00 -0.02 0.06 0.03 -0.02 0.02 -0.05 -0.10 0.01 0.05 0.32 -0.21 0.03 -0.43 -0.10 0.34 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.03 0.05 -0.05 0.02 -0.01 -0.02 -0.05 -0.03 -0.05 -0.02 0.03 -0.01 -0.08 -0.30 0.19 0.00 0.00 -0.01 0.02 -0.05 0.11 0.03 -0.02 -0.05 -0.01 0.46 0.38 -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 0.01 -0.02 0.00 -0.03 -0.10 -0.05 -0.60 0.02 0.32 -0.07 0.05 -0.01 0.06 0.01 -0.05 0.00 -0.00 0.00 -0.02 0.04 -0.02 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.05 0.03 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 0.02 0.07 -0.04 0.03 0.02 -0.06 0.11 -0.28 0.63 -0.00 0.00 0.01 0.00 -0.07 -0.06 -0.05 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 -0.01 -0.00 -0.00 -0.04 0.16 -0.16 0.19 0.16 0.02 -0.01 0.01 0.01 -0.08 0.05 -0.00 -0.06 -0.01 0.03 -0.02 0.01 0.01 0.03 -0.17 0.08 -0.04 -0.00 -0.02 0.33 0.22 0.48 0.19 -0.14 -0.16 0.49 -0.31 0.04 0.00 -0.01 0.00 0.03 0.10 -0.06 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.00 -0.01 0.01 0.06 0.06 0.09 -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 -0.03 -0.01 -0.00 0.03 -0.10 0.08 0.40 0.34 0.04 -0.04 0.02 0.02 0.02 -0.01 -0.00 0.04 0.01 -0.02 -0.03 0.03 0.01 0.06 -0.34 0.16 0.02 0.00 0.01 -0.17 -0.12 -0.23 0.39 -0.28 -0.32 -0.23 0.15 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.00 0.01 -0.01 0.00 -0.06 0.08 0.00 0.00 0.01 -0.00 -0.04 -0.04 0.19 -0.01 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 0.00 0.00 0.00 0.22 -0.48 -0.40 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.02 0.03 0.00 -0.05 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.03 -0.43 -0.21 -0.07 -0.01 0.00 0.00 0.54 0.10 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.07 0.10 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 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 -0.01 -0.03 0.00 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.06 -0.06 -0.34 0.51 0.06 0.00 0.00 0.00 0.02 0.30 0.71 -0.00 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 -0.02 0.03 0.06 -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 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.01 0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 0.04 -0.46 0.62 0.03 0.00 -0.01 0.01 -0.05 -0.24 -0.58 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 -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 0.07 -0.04 -0.01 0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.04 -0.03 0.02 0.05 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.07 0.78 -0.60 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.03 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 -0.00 0.93 0.22 0.26 -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 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.01 -0.04 0.04 0.01 -0.00 -0.01 0.01 -0.01 -0.03 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.09 -0.29 -0.14 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 0.01 0.03 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.01 0.03 0.76 0.39 -0.38 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 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.23 0.20 -0.37 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.00 0.03 0.84 -0.17 -0.17 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 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.44 0.55 -0.45 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 0.03 -0.53 0.13 0.04 0.00 0.00 -0.00 -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 -0.00 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 0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 -0.39 0.26 0.79 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 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 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.35 0.17 -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 -0.05 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.02 0.16 -0.11 -0.33 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 0.01 -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 -0.04 0.83 0.39 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 0.03 -0.02 0.05 -0.01 -0.01 0.01 0.20 0.81 0.43 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 -0.01 0.00 0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.03 -0.06 -0.02 0.26 0.12 -0.14 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 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.38 -0.36 0.70 0.02 0.03 -0.02 -0.01 -0.05 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.00 -0.05 0.03 -0.04 0.45 -0.08 -0.12 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.00 0.02 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 -0.03 0.02 -0.05 0.26 0.36 -0.29 0.01 0.03 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 -0.07 -0.01 0.02 0.81 -0.22 -0.05 0.00 -0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -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 1463.28876 3538.46356 3795.10755 0.99999 -0.00165 0.00281 0.00155 0.99928 0.03799 -0.00287 -0.03799 0.99927 asymmetric 1 0.05919 0.02448 0.02282 1.23335 0.51004 0.47554 451002.8 27.89 48.10 61.33 72.37 101.12 110.55 121.35 135.53 165.97 201.75 263.70 265.80 293.00 308.55 349.45 426.58 460.04 473.03 488.85 495.98 519.85 535.47 580.80 589.02 626.00 648.12 678.12 703.72 727.55 737.76 813.56 857.08 986.57 1016.00 1036.81 1163.91 1366.96 1400.11 1416.68 1467.14 1681.29 1868.06 1999.01 2232.45 2251.78 2295.69 2316.60 2325.01 2499.87 2505.21 2551.91 3648.95 3925.45 4517.83 5045.90 5364.20 5428.57 5447.14 5523.45 5528.26 5584.67 5596.97 5605.93 0.171778 0.190941 0.191885 0.123289 -783.729373 -783.710210 -783.709266 -783.777862 119.817 64.340 144.372 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.353 118.040 58.379 71.599 1 0.593 1.986 6.696 2 0.594 1.983 5.614 3 0.595 1.980 5.133 4 0.595 1.977 4.806 5 0.598 1.968 4.145 6 0.599 1.965 3.970 7 0.601 1.960 3.787 8 0.603 1.953 3.571 9 0.608 1.937 3.177 10 0.615 1.913 2.801 11 0.631 1.863 2.295 12 0.631 1.861 2.280 13 0.639 1.835 2.100 14 0.644 1.819 2.005 15 0.659 1.775 1.782 16 0.690 1.680 1.437 17 0.706 1.636 1.311 18 0.712 1.618 1.266 19 0.720 1.596 1.213 20 0.723 1.586 1.190 21 0.735 1.552 1.116 22 0.744 1.529 1.071 23 0.769 1.462 0.949 24 0.774 1.450 0.929 25 0.796 1.394 0.842 26 0.809 1.360 0.794 27 0.828 1.314 0.734 28 0.845 1.274 0.686 29 0.861 1.237 0.644 30 0.868 1.222 0.627 31 0.921 1.106 0.513 32 0.953 1.041 0.457 0.195446e-56 -56.708974 -130.577237 0.201053e+23 22.303310 51.355269 0.132985e-70 -70.876196 -163.198472 1 0.106848e+02 1.028767 2.368823 2 0.619136e+01 0.791786 1.823155 3 0.485276e+01 0.685989 1.579547 4 0.410986e+01 0.613827 1.413389 5 0.293425e+01 0.467497 1.076451 6 0.268162e+01 0.428397 0.986420 7 0.244007e+01 0.387402 0.892026 8 0.218112e+01 0.338679 0.779837 9 0.177344e+01 0.248817 0.572923 10 0.145000e+01 0.161368 0.371564 11 0.109463e+01 0.039268 0.090419 12 0.108541e+01 0.035592 0.081953 13 0.977751e+00 -0.009772 -0.022500 14 0.924470e+00 -0.034107 -0.078535 15 0.806257e+00 -0.093526 -0.215353 16 0.642702e+00 -0.191991 -0.442075 17 0.588004e+00 -0.230620 -0.531021 18 0.568737e+00 -0.245089 -0.564338 19 0.546582e+00 -0.262345 -0.604071 20 0.537034e+00 -0.269998 -0.621694 21 0.506845e+00 -0.295125 -0.679550 22 0.488458e+00 -0.311173 -0.716502 23 0.440338e+00 -0.356214 -0.820212 24 0.432354e+00 -0.364160 -0.838510 25 0.398864e+00 -0.399175 -0.919135 26 0.380546e+00 -0.419592 -0.966147 27 0.357484e+00 -0.446744 -1.028665 28 0.339261e+00 -0.469466 -1.080986 29 0.323381e+00 -0.490285 -1.128924 30 0.316869e+00 -0.499120 -1.149266 31 0.273400e+00 -0.563202 -1.296820 32 0.251772e+00 -0.598993 -1.379231 0.136800e+09 8.136088 18.734034 1 0.111965e+02 1.049082 2.415601 2 0.671152e+01 0.826821 1.903825 3 0.537845e+01 0.730657 1.682400 4 0.464016e+01 0.666533 1.534749 5 0.347654e+01 0.541148 1.246038 6 0.322783e+01 0.508911 1.171811 7 0.299077e+01 0.475783 1.095531 8 0.273769e+01 0.437385 1.007115 9 0.234258e+01 0.369694 0.851253 10 0.203379e+01 0.308305 0.709899 11 0.170342e+01 0.231322 0.532638 12 0.169503e+01 0.229178 0.527702 13 0.159818e+01 0.203625 0.468865 14 0.155102e+01 0.190618 0.438913 15 0.144871e+01 0.160981 0.370673 16 0.131429e+01 0.118691 0.273295 17 0.127185e+01 0.104435 0.240471 18 0.125727e+01 0.099429 0.228944 19 0.124078e+01 0.093694 0.215739 20 0.123376e+01 0.091231 0.210067 21 0.121196e+01 0.083490 0.192242 22 0.119899e+01 0.078817 0.181482 23 0.116626e+01 0.066794 0.153799 24 0.116101e+01 0.064835 0.149288 25 0.113960e+01 0.056754 0.130680 26 0.112834e+01 0.052441 0.120751 27 0.111465e+01 0.047139 0.108540 28 0.110423e+01 0.043061 0.099151 29 0.109546e+01 0.039597 0.091176 30 0.109195e+01 0.038203 0.087966 31 0.106987e+01 0.029329 0.067534 32 0.105981e+01 0.025229 0.058091 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.158683e+07 6.200530 14.277248 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1517 1.0986 -0.6635 1.2923 -6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746 24.5637 -7.6516 -16.9121 -3.1268 1.0344 3.1746 22.1199 0.7811 0.4199 18.9546 -5.7417 -7.5855 -18.0604 29.5125 6.7946 34.1236 -971.0638 -406.5414 -330.0410 -230.4121 -121.4651 37.8200 50.4932 58.2310 3.8533 -245.9099 -244.3189 -93.8394 5.3357 69.7531 -14.3556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9011512 2.068E-9 1.569E-5 0.1717779 0.1909409 -783.7102104 -783.7092662 -783.7778622 18.3090831,-9.9241328,-8.3849503,-0.6804917,-2.0157681,4.1256393 C01 [X(B1F3H13O6)] 0.0233269 -0.0781933 0.5018457 2.0312392 -0.0179226 -0.0925144 -0.1023583 1.7536803 0.0247979 -0.249643 0.0636144 1.8734576 -1.1095112 -0.137963 -0.1454559 -0.1493727 -0.4689392 -0.0588079 -0.1345841 -0.066921 -0.5572343 -0.5372443 0.034621 0.0731253 0.0925797 -0.9903399 -0.1971959 0.1091651 -0.1941046 -0.5443285 -0.7722831 0.0851908 0.0247466 0.0682611 -0.5879428 0.2568872 0.0796174 0.2279622 -0.9612217 -1.5562092 0.015608 0.0951713 0.0119648 -0.4936304 -0.0548872 0.1397952 -0.0780873 -0.8381432 0.7112073 -0.0794617 -0.2161667 -0.1038561 0.3179563 0.0014384 -0.1962525 -0.0178033 0.4391117 1.8345383 0.147078 0.3492774 0.2134881 0.2710213 0.027934 0.4578347 0.0296164 0.3773357 0.3429389 -0.032694 0.0560607 -0.008355 0.3095521 0.0605284 0.0241112 0.0512567 0.3147342 0.4441652 0.0306665 -0.0599595 0.0423551 0.3574701 0.0134093 -0.0686563 0.0023135 0.3055137 0.3512791 -0.0764322 -0.0022937 -0.0494257 0.2974342 0.001836 0.0154112 0.0368368 0.3540688 -1.2019991 -0.0412664 -0.1043869 -0.0539271 -0.4589432 0.130877 -0.1383785 0.1568046 -0.8790818 0.36736 0.0162831 -0.0557659 0.0191724 0.3268995 -0.0063938 -0.0804871 -0.0283181 0.3217699 -0.8469968 -0.1636374 -0.1402095 -0.1349938 -1.012854 -0.1526679 -0.171808 -0.1378839 -0.6482055 0.8268426 0.3150039 0.4527014 0.2871995 0.417871 0.2172917 0.5033874 0.2817946 0.7707592 0.3124102 0.0009136 -0.0974927 -0.0278801 0.3798747 -0.2922421 -0.0570562 -0.2921094 1.0117997 0.2848525 0.1003282 -0.025151 0.1304182 1.3840002 0.0443275 -0.0362978 -0.0330226 0.3079078 -0.7593506 -0.1326075 -0.1230088 -0.1401336 -0.6659212 -0.1191506 -0.1316325 -0.134946 -0.6664039 0.3523315 0.0137752 -0.0210708 0.0173105 0.3894796 0.0007021 -0.0665089 -0.015345 0.2749983 -0.6303619 0.0303416 -0.0039107 0.030451 -0.5364104 0.0125083 -0.0360339 0.0343806 -0.8438951 0.4649885 -0.0633832 0.0858773 -0.0643039 0.2835609 0.0387001 0.0934935 0.0202989 0.3254049 -0.6070899 0.0771521 0.0496553 0.0302296 -0.9343766 -0.0104536 0.0517071 0.0151643 -0.5966652 0.4244647 -0.1187444 -0.1075839 -0.101974 0.3313277 0.0565895 -0.1194146 0.0636076 0.4446305 0.2724281 -0.0028495 0.0083551 -0.0068495 0.3292298 0.0039716 0.0122305 0.0148908 0.4136872 69.7192765|2.0085679|58.3715671|0.1384249|1.3758929|60.6915539 0.000007273 0.000022529 -0.000010668 0.000017298 0.000007042 0.000000354 -0.000010117 -0.000024332 -0.000005073 0.000015752 -0.000006165 -0.000010981 -0.000001946 -0.000025723 0.000024542 -0.000010170 0.000034357 0.000012343 0.000005623 0.000017261 -0.000000233 0.000001523 0.000002026 -0.000010108 -0.000000909 0.000002487 0.000010112 0.000003170 -0.000005005 -0.000004205 -0.000019874 -0.000016633 0.000013896 -0.000006135 0.000002522 0.000000981 0.000002900 -0.000068974 -0.000000536 0.000011493 0.000012673 -0.000014811 0.000016642 0.000003941 -0.000008476 0.000004862 0.000046957 -0.000013075 -0.000018766 -0.000000307 0.000019580 0.000006070 -0.000002396 -0.000015913 -0.000025993 0.000000327 0.000003369 0.000015087 0.000000202 0.000004963 -0.000006487 -0.000015376 0.000005704 -0.000001100 -0.000001345 0.000004799 -0.000006200 0.000013932 -0.000006563 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3055,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3054,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; 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/ CONF9 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 46 690.4818435793 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) -0.0215967737 0.000000 1.387112 0.000000 1.388464 2.318887 0.000000 1.450701 2.301404 2.293138 0.000000 1.485879 2.344623 2.334585 2.397453 0.000000 2.616020 2.756616 3.054787 1.759009 3.949396 0.000000 2.311363 3.432168 2.804907 2.815038 1.163435 4.522260 0.000000 4.619226 5.801185 4.965526 3.632906 4.538889 4.774227 3.850295 0.000000 3.415010 2.155746 4.106176 3.762699 4.460538 3.159841 5.543246 7.344919 0.000000 4.423506 4.671190 3.494494 4.499138 5.750837 3.667724 6.181415 6.866752 5.040767 0.000000 3.382199 4.606522 3.646931 3.566042 2.395530 5.278535 1.234277 3.312537 6.692225 6.797204 0.000000 3.899774 5.150359 3.846607 4.234653 2.973721 5.869465 1.872797 3.854508 7.279451 6.889052 0.965071 0.000000 3.277185 3.145841 3.498928 2.687407 4.705533 0.984009 5.358438 5.673367 2.990678 3.230202 6.156556 6.688143 0.000000 3.402893 2.837467 3.815541 3.081477 4.788656 1.623238 5.615563 6.373343 2.074471 3.783888 6.552413 7.124581 1.032176 0.000000 3.474433 4.772311 3.737301 3.255386 2.837167 4.893836 1.815349 2.325690 6.744989 6.562664 1.002265 1.613624 5.802856 6.316210 0.000000 3.261524 3.261303 3.063585 2.965563 4.738942 1.620734 5.352639 5.900361 3.349639 2.208474 6.129206 6.524784 1.034600 1.688849 5.826745 0.000000 3.876198 2.810870 4.500381 3.905011 5.061537 2.886026 6.068990 7.381908 0.966374 4.874239 7.148964 7.759518 2.511047 1.486329 7.074171 3.021808 0.000000 4.798776 3.663108 5.357375 4.866351 5.957414 3.759500 6.993665 8.319159 1.574881 5.384362 8.092664 8.692650 3.245760 2.225766 8.035096 3.695850 0.963269 0.000000 3.748782 4.997218 4.033286 2.908001 3.682541 4.209360 3.007914 0.963190 6.663732 6.156376 2.585614 3.135729 5.117444 5.790934 1.610634 5.254338 6.772771 7.725958 0.000000 3.166111 4.306537 3.595475 2.084292 3.397463 3.284885 3.026499 1.563318 5.816879 5.582338 2.997541 3.651431 4.210335 4.868767 2.171120 4.439738 5.866630 6.812264 0.966953 0.000000 3.554846 3.719221 2.770299 3.692551 4.936056 2.889573 5.469546 6.412259 4.141545 0.963154 6.194508 6.378098 2.507715 2.985059 6.003829 1.481904 4.037953 4.628782 5.662292 5.018383 0.000000 2.981495 3.355586 1.949482 3.374534 4.235433 3.066440 4.713126 6.035010 4.255084 1.578030 5.428897 5.542204 2.971811 3.417230 5.332185 2.062940 4.354193 5.038141 5.205971 4.659610 0.970230 0.000000 2.089968 2.450633 3.159734 2.893633 0.964466 4.359298 1.802651 5.043782 4.375874 6.481630 2.945689 3.606952 5.104282 5.024879 3.438287 5.274198 5.050138 5.898412 4.281106 3.963919 5.613244 4.980631 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:-.2434,-.6666,.3387;.8575,-1.5034,.2293;-.1904,.1698,1.4457;-.3005,.1705,-.8448;-1.479,-1.4875,.4242;1.2951,.8516,-1.135;-2.5305,-.9896,.4224;-3.2796,1.8615,-2.0545;2.8866,-1.7884,-.4407;2.2593,2.6135,1.9339;-3.6157,-.408,.3349;-4.0156,-.1243,1.1661;2.224,1.0893,-.9139;2.7788,.2197,-.9501;-3.4997,.3759,-.2787;2.2164,1.4561,.0535;3.3755,-1.1415,-.9664;4.3015,-1.4024,-1.0145;-2.8663,1.4686,-1.2782;-1.9422,1.2801,-1.4913;2.0626,1.7811,1.4911;1.2681,1.3866,1.8843;-1.4296,-2.3546,.005; 1.2333459 0.5100353 0.4755442 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= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901151238102 -783.901151238 1 7.815361096217e+02 -3.227041626502e+03 9.711441188371e+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. PT35.100S Wed Jun 28 11:17:24 2023 -24.80506 -24.79364 -24.79198 -19.34613 -19.31647 -19.31394 -19.30104 -19.29905 -19.28646 -7.01904 -1.35575 -1.31154 -1.31000 -1.25184 -1.22390 -1.19398 -1.18995 -1.18516 -1.17266 -0.75451 -0.75087 -0.74989 -0.74201 -0.72758 -0.71428 -0.71252 -0.70219 -0.68268 -0.65846 -0.64981 -0.61190 -0.59723 -0.57268 -0.57061 -0.56362 -0.56024 -0.55020 -0.54521 -0.54062 -0.53161 -0.52136 -0.51422 -0.50442 -0.49462 -0.49356 -0.48055 -0.14358 -0.12334 -0.11163 -0.10044 -0.08826 -0.06142 -0.05077 -0.03957 -0.02810 -0.01299 -0.01023 -0.00326 0.00212 0.00828 0.01343 0.01704 0.02168 0.03347 0.03621 0.04326 0.04932 0.06146 0.06466 0.06604 0.07727 0.07806 0.08314 0.08620 0.09548 0.09767 0.11203 0.11967 0.12265 0.12454 0.13396 0.13933 0.14497 0.15386 0.15465 0.17195 0.18043 0.18619 0.18875 0.20268 0.20599 0.22443 0.23360 0.24002 0.25055 0.27440 0.29218 0.30791 0.32444 0.33024 0.35448 0.35865 0.36284 0.37087 0.37212 0.37730 0.38226 0.39993 0.40926 0.41235 0.42332 0.43097 0.43387 0.43856 0.46142 0.48489 0.48918 0.50744 0.52586 0.62477 0.74551 0.77270 0.78259 0.80313 0.81150 0.81436 0.82983 0.83216 0.84612 0.86269 0.87315 0.87597 0.88478 0.88909 0.89821 0.91057 0.91255 0.92867 0.94846 1.04038 1.05685 1.07748 1.09497 1.11088 1.12066 1.12781 1.15763 1.16260 1.17840 1.19153 1.20081 1.21768 1.23389 1.23862 1.25732 1.26432 1.27437 1.28357 1.29334 1.30136 1.30500 1.32008 1.32952 1.35323 1.36419 1.36957 1.40403 1.41436 1.43376 1.44023 1.45652 1.47466 1.50285 1.53107 1.55433 1.56811 1.59801 1.61596 1.65345 1.70649 1.71055 1.76282 1.78615 1.82120 1.84128 1.85739 1.86393 1.87454 1.88235 1.90337 1.95006 1.98774 2.00872 2.02407 2.05104 2.08441 2.08748 2.12012 2.13170 2.16076 2.17991 2.23142 2.25539 2.30903 2.31432 2.33786 2.39202 2.47442 2.48031 2.50462 2.50980 2.54471 2.58492 2.59675 2.68622 2.69770 2.92988 2.96898 2.97621 2.98213 2.98346 2.98954 3.00350 3.02976 3.08322 3.09473 3.11956 3.13243 3.13784 3.15649 3.19055 3.19906 3.32075 3.45652 3.49301 3.55408 3.55911 3.56291 3.62412 3.63532 3.64943 3.65441 3.66235 3.67408 3.67776 3.68551 3.69826 3.70437 3.72110 3.74225 3.75302 3.76105 3.78144 3.79873 3.83922 3.94168 4.09089 4.10350 4.23835 4.49807 4.53693 4.78090 4.79422 4.79994 4.82668 4.87473 4.93441 5.10232 5.12889 5.20126 5.21437 5.35139 5.47190 5.48321 5.49177 5.51722 5.53350 5.64763 5.78199 6.16352 6.17426 6.25260 6.26905 6.33962 6.37086 6.44816 6.45394 6.48475 14.39781 49.69456 49.70413 49.72833 49.73621 49.74223 49.76670 66.68005 66.69381 66.70695 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 1.030221 -0.416805 -0.386175 -0.480530 -0.756712 0.333720 0.589359 0.327934 0.325764 0.339595 -0.619340 0.322887 -0.531094 0.512895 0.447717 0.482941 -0.614808 0.342063 -0.610477 0.310812 -0.620827 0.334741 0.336119 1.00000 0.1517 1.0986 -0.6635 1.2923 -6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746 24.5637 -7.6516 -16.9121 -3.1268 1.0344 3.1746 22.1199 0.7811 0.4199 18.9546 -5.7417 -7.5855 -18.0604 29.5125 6.7946 34.1236 -971.0638 -406.5415 -330.0410 -230.4121 -121.4650 37.8200 50.4932 58.2310 3.8532 -245.9099 -244.3189 -93.8394 5.3357 69.7531 -14.3557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF9 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9011512 RMSD=2.357e-09 Dipole=0.0233266,-0.0781936,0.5018455 Quadrupole=18.3090838,-9.9241331,-8.3849508,-0.6804937,-2.0157673,4.1256381 PG=C01 [X(B1F3H13O6)] 0 0.0804458564 0.0948841234 -0.7883303839 0 -1.1518514661 -0.2573882915 -1.318826569 0 0.163312209 1.4344773191 -0.4327260682 0 0.3054503393 -0.6942507694 0.4079858505 0 1.1458354101 -0.1979709645 -1.78181729 0 -1.1362074141 -0.6234435045 1.4133324713 0 2.2699810751 -0.0719750953 -1.5097813044 0 3.5587432372 -1.349542099 1.8860526298 0 -3.188916628 -0.873820651 -0.9758708994 0 -1.8109881582 2.9278936807 2.0337153413 0 3.4435844741 0.003919799 -1.1351685853 0 3.8759116943 0.8579873229 -1.2577424591 0 -2.0099703352 -0.2796414428 1.707632356 0 -2.7122782965 -0.6060144817 1.0252606022 0 3.4803579849 -0.2673235094 -0.1710061672 0 -1.950422391 0.7528037408 1.6774867226 0 -3.5450073264 -1.0942297451 -0.1049529266 0 -4.502129849 -1.185262159 -0.1642509474 0 3.0698391416 -0.7535057918 1.308603266 0 2.1300671898 -0.9707027774 1.3768101854 0 -1.7615644413 2.1976433607 1.4076501478 0 -1.0574193389 2.3722987635 0.763428947 0 0.9466162056 -0.9059191645 -2.4057686758 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3054,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; 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/ CONF9 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 46 690.4818435793 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) -0.0215967737 0.000000 1.387112 0.000000 1.388464 2.318887 0.000000 1.450701 2.301404 2.293138 0.000000 1.485879 2.344623 2.334585 2.397453 0.000000 2.616020 2.756616 3.054787 1.759009 3.949396 0.000000 2.311363 3.432168 2.804907 2.815038 1.163435 4.522260 0.000000 4.619226 5.801185 4.965526 3.632906 4.538889 4.774227 3.850295 0.000000 3.415010 2.155746 4.106176 3.762699 4.460538 3.159841 5.543246 7.344919 0.000000 4.423506 4.671190 3.494494 4.499138 5.750837 3.667724 6.181415 6.866752 5.040767 0.000000 3.382199 4.606522 3.646931 3.566042 2.395530 5.278535 1.234277 3.312537 6.692225 6.797204 0.000000 3.899774 5.150359 3.846607 4.234653 2.973721 5.869465 1.872797 3.854508 7.279451 6.889052 0.965071 0.000000 3.277185 3.145841 3.498928 2.687407 4.705533 0.984009 5.358438 5.673367 2.990678 3.230202 6.156556 6.688143 0.000000 3.402893 2.837467 3.815541 3.081477 4.788656 1.623238 5.615563 6.373343 2.074471 3.783888 6.552413 7.124581 1.032176 0.000000 3.474433 4.772311 3.737301 3.255386 2.837167 4.893836 1.815349 2.325690 6.744989 6.562664 1.002265 1.613624 5.802856 6.316210 0.000000 3.261524 3.261303 3.063585 2.965563 4.738942 1.620734 5.352639 5.900361 3.349639 2.208474 6.129206 6.524784 1.034600 1.688849 5.826745 0.000000 3.876198 2.810870 4.500381 3.905011 5.061537 2.886026 6.068990 7.381908 0.966374 4.874239 7.148964 7.759518 2.511047 1.486329 7.074171 3.021808 0.000000 4.798776 3.663108 5.357375 4.866351 5.957414 3.759500 6.993665 8.319159 1.574881 5.384362 8.092664 8.692650 3.245760 2.225766 8.035096 3.695850 0.963269 0.000000 3.748782 4.997218 4.033286 2.908001 3.682541 4.209360 3.007914 0.963190 6.663732 6.156376 2.585614 3.135729 5.117444 5.790934 1.610634 5.254338 6.772771 7.725958 0.000000 3.166111 4.306537 3.595475 2.084292 3.397463 3.284885 3.026499 1.563318 5.816879 5.582338 2.997541 3.651431 4.210335 4.868767 2.171120 4.439738 5.866630 6.812264 0.966953 0.000000 3.554846 3.719221 2.770299 3.692551 4.936056 2.889573 5.469546 6.412259 4.141545 0.963154 6.194508 6.378098 2.507715 2.985059 6.003829 1.481904 4.037953 4.628782 5.662292 5.018383 0.000000 2.981495 3.355586 1.949482 3.374534 4.235433 3.066440 4.713126 6.035010 4.255084 1.578030 5.428897 5.542204 2.971811 3.417230 5.332185 2.062940 4.354193 5.038141 5.205971 4.659610 0.970230 0.000000 2.089968 2.450633 3.159734 2.893633 0.964466 4.359298 1.802651 5.043782 4.375874 6.481630 2.945689 3.606952 5.104282 5.024879 3.438287 5.274198 5.050138 5.898412 4.281106 3.963919 5.613244 4.980631 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:-.2434,-.6666,.3387;.8575,-1.5034,.2293;-.1904,.1698,1.4457;-.3005,.1705,-.8448;-1.479,-1.4875,.4242;1.2951,.8516,-1.135;-2.5305,-.9896,.4224;-3.2796,1.8615,-2.0545;2.8866,-1.7884,-.4407;2.2593,2.6135,1.9339;-3.6157,-.408,.3349;-4.0156,-.1243,1.1661;2.224,1.0893,-.9139;2.7788,.2197,-.9501;-3.4997,.3759,-.2787;2.2164,1.4561,.0535;3.3755,-1.1415,-.9664;4.3015,-1.4024,-1.0145;-2.8663,1.4686,-1.2782;-1.9422,1.2801,-1.4913;2.0626,1.7811,1.4911;1.2681,1.3866,1.8843;-1.4296,-2.3546,.005; 1.2333459 0.5100353 0.4755442 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= 1.75D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901151238102 -783.901151238 1 7.815361096217e+02 -3.227041626502e+03 9.711441188371e+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. PT989.900S Wed Jun 28 11:19:45 2023 -24.80506 -24.79364 -24.79198 -19.34613 -19.31647 -19.31394 -19.30104 -19.29905 -19.28646 -7.01904 -1.35575 -1.31154 -1.31000 -1.25184 -1.22390 -1.19398 -1.18995 -1.18516 -1.17266 -0.75451 -0.75087 -0.74989 -0.74201 -0.72758 -0.71428 -0.71252 -0.70219 -0.68268 -0.65846 -0.64981 -0.61190 -0.59723 -0.57268 -0.57061 -0.56362 -0.56024 -0.55020 -0.54521 -0.54062 -0.53161 -0.52136 -0.51422 -0.50442 -0.49462 -0.49356 -0.48055 -0.14358 -0.12334 -0.11163 -0.10044 -0.08826 -0.06142 -0.05077 -0.03957 -0.02810 -0.01299 -0.01023 -0.00326 0.00212 0.00828 0.01343 0.01704 0.02168 0.03347 0.03621 0.04326 0.04932 0.06146 0.06466 0.06604 0.07727 0.07806 0.08314 0.08620 0.09548 0.09767 0.11203 0.11967 0.12265 0.12454 0.13396 0.13933 0.14497 0.15386 0.15465 0.17195 0.18043 0.18619 0.18875 0.20268 0.20599 0.22443 0.23360 0.24002 0.25055 0.27440 0.29218 0.30791 0.32444 0.33024 0.35448 0.35865 0.36284 0.37087 0.37212 0.37730 0.38226 0.39993 0.40926 0.41235 0.42332 0.43097 0.43387 0.43856 0.46142 0.48489 0.48918 0.50744 0.52586 0.62477 0.74551 0.77270 0.78259 0.80313 0.81150 0.81436 0.82983 0.83216 0.84612 0.86269 0.87315 0.87597 0.88478 0.88909 0.89821 0.91057 0.91255 0.92867 0.94846 1.04038 1.05685 1.07748 1.09497 1.11088 1.12066 1.12781 1.15763 1.16260 1.17840 1.19153 1.20081 1.21768 1.23389 1.23862 1.25732 1.26432 1.27437 1.28357 1.29334 1.30136 1.30500 1.32008 1.32952 1.35323 1.36419 1.36957 1.40403 1.41436 1.43376 1.44023 1.45652 1.47466 1.50285 1.53107 1.55433 1.56811 1.59801 1.61596 1.65345 1.70649 1.71055 1.76282 1.78615 1.82120 1.84128 1.85739 1.86393 1.87454 1.88235 1.90337 1.95006 1.98774 2.00872 2.02407 2.05104 2.08441 2.08748 2.12012 2.13170 2.16076 2.17991 2.23142 2.25539 2.30903 2.31432 2.33786 2.39202 2.47442 2.48031 2.50462 2.50980 2.54471 2.58492 2.59675 2.68622 2.69770 2.92988 2.96898 2.97621 2.98213 2.98346 2.98954 3.00350 3.02976 3.08322 3.09473 3.11956 3.13243 3.13784 3.15649 3.19055 3.19906 3.32075 3.45652 3.49301 3.55408 3.55911 3.56291 3.62412 3.63532 3.64943 3.65441 3.66235 3.67408 3.67776 3.68551 3.69826 3.70437 3.72110 3.74225 3.75302 3.76105 3.78144 3.79873 3.83922 3.94168 4.09089 4.10350 4.23835 4.49807 4.53693 4.78090 4.79422 4.79994 4.82668 4.87473 4.93441 5.10232 5.12889 5.20126 5.21437 5.35139 5.47190 5.48321 5.49177 5.51722 5.53350 5.64763 5.78199 6.16352 6.17426 6.25260 6.26905 6.33962 6.37086 6.44816 6.45394 6.48475 14.39781 49.69456 49.70413 49.72833 49.73621 49.74223 49.76670 66.68005 66.69381 66.70695 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 1.030221 -0.416805 -0.386175 -0.480530 -0.756712 0.333720 0.589359 0.327934 0.325764 0.339595 -0.619340 0.322887 -0.531094 0.512895 0.447717 0.482941 -0.614808 0.342063 -0.610477 0.310812 -0.620827 0.334741 0.336119 1.00000 0.1517 1.0986 -0.6635 1.2923 -6.5326 -38.7480 -48.0084 -3.1268 1.0344 3.1746 24.5637 -7.6516 -16.9121 -3.1268 1.0344 3.1746 22.1199 0.7811 0.4199 18.9546 -5.7417 -7.5855 -18.0604 29.5125 6.7946 34.1236 -971.0638 -406.5415 -330.0410 -230.4121 -121.4650 37.8200 50.4932 58.2310 3.8532 -245.9099 -244.3189 -93.8394 5.3357 69.7531 -14.3557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF9 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9011512 RMSD=2.357e-09 Dipole=0.0233266,-0.0781936,0.5018455 Quadrupole=18.3090838,-9.9241331,-8.3849508,-0.6804937,-2.0157673,4.1256381 PG=C01 [X(B1F3H13O6)] 0 0.0804458564 0.0948841234 -0.7883303839 0 -1.1518514661 -0.2573882915 -1.318826569 0 0.163312209 1.4344773191 -0.4327260682 0 0.3054503393 -0.6942507694 0.4079858505 0 1.1458354101 -0.1979709645 -1.78181729 0 -1.1362074141 -0.6234435045 1.4133324713 0 2.2699810751 -0.0719750953 -1.5097813044 0 3.5587432372 -1.349542099 1.8860526298 0 -3.188916628 -0.873820651 -0.9758708994 0 -1.8109881582 2.9278936807 2.0337153413 0 3.4435844741 0.003919799 -1.1351685853 0 3.8759116943 0.8579873229 -1.2577424591 0 -2.0099703352 -0.2796414428 1.707632356 0 -2.7122782965 -0.6060144817 1.0252606022 0 3.4803579849 -0.2673235094 -0.1710061672 0 -1.950422391 0.7528037408 1.6774867226 0 -3.5450073264 -1.0942297451 -0.1049529266 0 -4.502129849 -1.185262159 -0.1642509474 0 3.0698391416 -0.7535057918 1.308603266 0 2.1300671898 -0.9707027774 1.3768101854 0 -1.7615644413 2.1976433607 1.4076501478 0 -1.0574193389 2.3722987635 0.763428947 0 0.9466162056 -0.9059191645 -2.4057686758 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:.0804,.0949,-.7883;-1.1519,-.2574,-1.3188;.1633,1.4345,-.4327;.3054,-.6943,.408;1.1458,-.198,-1.7818;-1.1362,-.6234,1.4133;2.27,-.072,-1.5098;3.5587,-1.3495,1.8861;-3.1889,-.8738,-.9759;-1.811,2.9279,2.0337;3.4436,.0039,-1.1352;3.8759,.858,-1.2577;-2.01,-.2796,1.7076;-2.7123,-.606,1.0253;3.4804,-.2673,-.171;-1.9504,.7528,1.6775;-3.545,-1.0942,-.105;-4.5021,-1.1853,-.1643;3.0698,-.7535,1.3086;2.1301,-.9707,1.3768;-1.7616,2.1976,1.4077;-1.0574,2.3723,.7634;.9466,-.9059,-2.4058; 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/ CONF9 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 46 690.4818435793 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) -0.0215967737 0.000000 1.387112 0.000000 1.388464 2.318887 0.000000 1.450701 2.301404 2.293138 0.000000 1.485879 2.344623 2.334585 2.397453 0.000000 2.616020 2.756616 3.054787 1.759009 3.949396 0.000000 2.311363 3.432168 2.804907 2.815038 1.163435 4.522260 0.000000 4.619226 5.801185 4.965526 3.632906 4.538889 4.774227 3.850295 0.000000 3.415010 2.155746 4.106176 3.762699 4.460538 3.159841 5.543246 7.344919 0.000000 4.423506 4.671190 3.494494 4.499138 5.750837 3.667724 6.181415 6.866752 5.040767 0.000000 3.382199 4.606522 3.646931 3.566042 2.395530 5.278535 1.234277 3.312537 6.692225 6.797204 0.000000 3.899774 5.150359 3.846607 4.234653 2.973721 5.869465 1.872797 3.854508 7.279451 6.889052 0.965071 0.000000 3.277185 3.145841 3.498928 2.687407 4.705533 0.984009 5.358438 5.673367 2.990678 3.230202 6.156556 6.688143 0.000000 3.402893 2.837467 3.815541 3.081477 4.788656 1.623238 5.615563 6.373343 2.074471 3.783888 6.552413 7.124581 1.032176 0.000000 3.474433 4.772311 3.737301 3.255386 2.837167 4.893836 1.815349 2.325690 6.744989 6.562664 1.002265 1.613624 5.802856 6.316210 0.000000 3.261524 3.261303 3.063585 2.965563 4.738942 1.620734 5.352639 5.900361 3.349639 2.208474 6.129206 6.524784 1.034600 1.688849 5.826745 0.000000 3.876198 2.810870 4.500381 3.905011 5.061537 2.886026 6.068990 7.381908 0.966374 4.874239 7.148964 7.759518 2.511047 1.486329 7.074171 3.021808 0.000000 4.798776 3.663108 5.357375 4.866351 5.957414 3.759500 6.993665 8.319159 1.574881 5.384362 8.092664 8.692650 3.245760 2.225766 8.035096 3.695850 0.963269 0.000000 3.748782 4.997218 4.033286 2.908001 3.682541 4.209360 3.007914 0.963190 6.663732 6.156376 2.585614 3.135729 5.117444 5.790934 1.610634 5.254338 6.772771 7.725958 0.000000 3.166111 4.306537 3.595475 2.084292 3.397463 3.284885 3.026499 1.563318 5.816879 5.582338 2.997541 3.651431 4.210335 4.868767 2.171120 4.439738 5.866630 6.812264 0.966953 0.000000 3.554846 3.719221 2.770299 3.692551 4.936056 2.889573 5.469546 6.412259 4.141545 0.963154 6.194508 6.378098 2.507715 2.985059 6.003829 1.481904 4.037953 4.628782 5.662292 5.018383 0.000000 2.981495 3.355586 1.949482 3.374534 4.235433 3.066440 4.713126 6.035010 4.255084 1.578030 5.428897 5.542204 2.971811 3.417230 5.332185 2.062940 4.354193 5.038141 5.205971 4.659610 0.970230 0.000000 2.089968 2.450633 3.159734 2.893633 0.964466 4.359298 1.802651 5.043782 4.375874 6.481630 2.945689 3.606952 5.104282 5.024879 3.438287 5.274198 5.050138 5.898412 4.281106 3.963919 5.613244 4.980631 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:-.2434,-.6666,.3387;.8575,-1.5034,.2293;-.1904,.1698,1.4457;-.3005,.1705,-.8448;-1.479,-1.4875,.4242;1.2951,.8516,-1.135;-2.5305,-.9896,.4224;-3.2796,1.8615,-2.0545;2.8866,-1.7884,-.4407;2.2593,2.6135,1.9339;-3.6157,-.408,.3349;-4.0156,-.1243,1.1661;2.224,1.0893,-.9139;2.7788,.2197,-.9501;-3.4997,.3759,-.2787;2.2164,1.4561,.0535;3.3755,-1.1415,-.9664;4.3015,-1.4024,-1.0145;-2.8663,1.4686,-1.2782;-1.9422,1.2801,-1.4913;2.0626,1.7811,1.4911;1.2681,1.3866,1.8843;-1.4296,-2.3546,.005; 1.2333459 0.5100353 0.4755442 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= 3.70D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.906544834970 -783.942693192370 -0.036148357400 -783.942857064349 -0.000163871978 -783.943082923907 -0.000225859559 -783.943093825956 -0.000010902049 -783.943094831155 -0.000001005199 -783.943094881149 -0.000000049994 -783.943094890259 -0.000000009111 -783.943094890344 -0.000000000085 -783.943094890 9 7.814131404140e+02 -3.227197058252e+03 9.713805761420e+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. PT959.600S Wed Jun 28 11:21:46 2023 -24.80207 -24.79063 -24.78921 -19.34501 -19.31407 -19.31345 -19.30035 -19.29786 -19.28594 -7.00764 -1.35079 -1.30736 -1.30584 -1.24971 -1.22172 -1.19157 -1.18820 -1.18311 -1.17104 -0.75117 -0.74871 -0.74731 -0.73905 -0.72587 -0.71241 -0.71007 -0.70008 -0.67902 -0.65458 -0.64593 -0.61066 -0.59587 -0.57050 -0.56845 -0.56225 -0.55912 -0.54914 -0.54445 -0.53917 -0.53057 -0.51983 -0.51391 -0.50363 -0.49482 -0.49339 -0.48096 -0.14338 -0.12320 -0.11140 -0.10130 -0.08894 -0.06235 -0.05140 -0.04043 -0.02921 -0.01535 -0.01294 -0.00550 0.00089 0.00707 0.01240 0.01636 0.02024 0.02972 0.03413 0.03991 0.04677 0.05534 0.06121 0.06328 0.07059 0.07461 0.07871 0.08165 0.09103 0.09244 0.10793 0.11071 0.11531 0.12099 0.12534 0.13452 0.13728 0.14937 0.15169 0.16127 0.17103 0.17674 0.18133 0.19323 0.19805 0.21788 0.22058 0.22416 0.23803 0.25697 0.26326 0.27285 0.28084 0.29677 0.30159 0.33531 0.33679 0.34269 0.34679 0.34975 0.35868 0.36409 0.36694 0.38045 0.38745 0.39254 0.39821 0.40128 0.40347 0.41043 0.41717 0.44951 0.45324 0.46332 0.48327 0.49420 0.50201 0.51561 0.52660 0.53299 0.54478 0.55470 0.56621 0.58089 0.59151 0.59975 0.61343 0.64014 0.64343 0.64912 0.66704 0.67749 0.69466 0.69640 0.70930 0.71748 0.72676 0.73863 0.74634 0.75009 0.77124 0.80303 0.80441 0.81044 0.81374 0.83428 0.85059 0.85265 0.86578 0.87619 0.88154 0.88970 0.90889 0.91417 0.91799 0.92798 0.93193 0.94614 0.94950 0.96410 0.97551 0.98280 0.98946 1.00312 1.01221 1.01608 1.02414 1.02934 1.03480 1.05776 1.06431 1.07805 1.07990 1.08525 1.09635 1.09865 1.11992 1.12552 1.13864 1.14234 1.15777 1.16433 1.17009 1.18740 1.19738 1.19953 1.21324 1.22728 1.23231 1.24127 1.26712 1.27339 1.28126 1.28660 1.29031 1.29766 1.32144 1.33047 1.33264 1.33624 1.36032 1.36553 1.37387 1.38567 1.40535 1.42620 1.43555 1.45671 1.45721 1.46843 1.48875 1.50180 1.51204 1.51393 1.53093 1.54506 1.55342 1.56957 1.59412 1.59977 1.61832 1.62794 1.64358 1.65441 1.69090 1.71593 1.73863 1.76348 1.79794 1.80953 1.86454 1.87156 1.88486 1.94131 1.95824 2.02253 2.05081 2.05864 2.09126 2.10738 2.12204 2.12542 2.19005 2.20878 2.34005 2.41781 2.44247 2.49906 2.53335 2.56420 2.57412 2.59453 2.60172 2.62280 2.64026 2.64467 2.66698 2.69892 2.71812 2.75767 2.80274 2.81595 2.82846 2.86679 2.97196 2.97588 2.98430 3.01487 3.02152 3.03204 3.04667 3.08665 3.10649 3.12117 3.15010 3.15371 3.17549 3.19306 3.20393 3.20820 3.23077 3.24001 3.24769 3.25533 3.26473 3.27926 3.28357 3.29186 3.31038 3.32605 3.33884 3.36875 3.37549 3.40032 3.41633 3.44448 3.61014 3.62195 3.62909 3.63804 3.67274 3.73221 3.80056 3.81040 3.82217 3.82452 3.85271 3.88744 3.89842 3.92005 3.92416 3.94354 3.95908 3.97003 3.98212 4.09063 4.09526 4.14233 4.15659 4.16715 4.18268 4.19163 4.20698 4.32328 4.41659 4.44718 4.45765 4.47877 4.49217 4.50533 4.51500 4.54943 4.55441 4.58064 4.58716 4.60336 4.61896 4.62607 4.63786 4.64823 4.67333 4.68971 4.69758 4.73644 4.74925 4.78987 4.81492 4.83139 4.85427 4.86867 4.88688 4.90432 4.91985 4.92712 4.93709 4.95305 4.96118 4.98478 5.01275 5.02564 5.04526 5.05357 5.06124 5.06384 5.07144 5.09140 5.10190 5.11645 5.12839 5.13772 5.14173 5.17011 5.18842 5.22193 5.24085 5.25258 5.26708 5.27949 5.29459 5.29909 5.30762 5.32508 5.35519 5.35840 5.38011 5.38819 5.43667 5.44475 5.45436 5.45543 5.48586 5.52982 5.55559 5.58796 5.61003 5.62895 5.64769 5.66144 5.66728 5.67519 5.72357 5.77441 6.01437 6.25105 6.30563 6.32876 6.39509 6.43105 6.45330 6.50331 6.50358 6.50780 6.51782 6.52659 6.54906 6.55237 6.55648 6.59967 6.61669 6.65634 6.68114 6.73045 6.73547 6.74243 6.78990 6.81348 6.84517 6.86904 6.87315 6.88559 6.89561 6.89682 6.91379 6.93592 6.95859 6.99113 7.03924 7.07746 7.20386 7.23066 7.26156 7.30919 7.32917 7.55095 7.88354 7.92549 14.18663 14.19631 14.20140 14.21072 14.21928 14.22231 14.23005 14.24360 14.24731 14.25518 14.26346 14.28489 14.28597 14.29467 14.31723 14.32651 14.35798 14.43581 14.53442 14.53580 14.54145 14.54910 14.62490 14.66680 14.77539 14.80295 14.81843 14.90300 14.90709 14.92356 15.88315 19.19776 19.20909 19.21140 19.23582 19.24516 19.25792 19.26876 19.28063 19.33282 19.36120 19.39993 19.41952 19.46737 19.48624 19.51379 49.80600 49.82843 49.85853 49.87127 49.89275 49.99045 66.84070 66.91355 66.95013 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 1.198816 -0.359141 -0.403029 -0.516177 -0.906864 0.332965 0.665042 0.270514 0.307622 0.276972 -0.635712 0.259654 -0.608893 0.569047 0.483206 0.552535 -0.549911 0.277416 -0.575701 0.329629 -0.579756 0.334486 0.277279 1.00000 0.1326 1.1073 -0.6991 1.3162 -5.7842 -38.6110 -47.7388 -2.8048 0.7218 3.0324 24.9272 -7.8997 -17.0274 -2.8048 0.7218 3.0324 20.3178 1.0820 0.3565 18.2446 -4.8727 -8.1794 -16.8616 28.7609 6.5008 33.6596 -959.4717 -406.7406 -330.3512 -222.2649 -121.1325 37.9929 49.0615 55.2018 3.6510 -243.9189 -242.3524 -94.5575 5.5255 68.3921 -13.7543 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF9 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9430949 RMSD=8.605e-09 Dipole=0.0315511,-0.0902778,0.5089388 Quadrupole=18.4730312,-10.1089761,-8.3640551,-0.5962988,-2.3760808,4.0158444 PG=C01 [X(B1F3H13O6)] 0 0.0804458564 0.0948841234 -0.7883303839 0 -1.1518514661 -0.2573882915 -1.318826569 0 0.163312209 1.4344773191 -0.4327260682 0 0.3054503393 -0.6942507694 0.4079858505 0 1.1458354101 -0.1979709645 -1.78181729 0 -1.1362074141 -0.6234435045 1.4133324713 0 2.2699810751 -0.0719750953 -1.5097813044 0 3.5587432372 -1.349542099 1.8860526298 0 -3.188916628 -0.873820651 -0.9758708994 0 -1.8109881582 2.9278936807 2.0337153413 0 3.4435844741 0.003919799 -1.1351685853 0 3.8759116943 0.8579873229 -1.2577424591 0 -2.0099703352 -0.2796414428 1.707632356 0 -2.7122782965 -0.6060144817 1.0252606022 0 3.4803579849 -0.2673235094 -0.1710061672 0 -1.950422391 0.7528037408 1.6774867226 0 -3.5450073264 -1.0942297451 -0.1049529266 0 -4.502129849 -1.185262159 -0.1642509474 0 3.0698391416 -0.7535057918 1.308603266 0 2.1300671898 -0.9707027774 1.3768101854 0 -1.7615644413 2.1976433607 1.4076501478 0 -1.0574193389 2.3722987635 0.763428947 0 0.9466162056 -0.9059191645 -2.4057686758