Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF41 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:.0284,-.5244,.0239;.602,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0111,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141266/Gau-7274.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141266/" 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/ CONF41 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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4141 1.3799 1.3788 1.5069 1.6128 1.1274 0.9645 1.2655 0.9931 0.9615 0.9636 0.9605 1.0315 1.0331 1.4829 0.9991 0.963 1.6028 1.4758 0.9615 0.9631 0.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.1154 110.3571 107.4299 112.569 110.2105 107.0199 114.229 121.04 115.3994 112.4919 163.2761 106.9197 107.6913 110.1521 116.691 112.9519 108.1621 112.6263 107.6018 119.9724 120.4205 107.7246 113.3278 119.5636 106.7595 122.6732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 9 1 18 1 9 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2553 180.8093 175.2453 179.9745 179.2136 183.1441 181.7333 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -54.752 69.4319 -174.2266 -135.2574 83.4807 105.9703 -35.2916 -16.7405 -158.0024 -5.5154 105.8958 -20.9917 -111.7678 121.3447 -52.2558 66.104 24.6273 -102.6251 -90.069 142.6785 98.9801 -30.2514 -146.3982 84.3703 132.3807 -7.7993 -98.9492 120.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 654.8876063301 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= 1.79D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00058 0.00131 0.00176 0.00233 0.00236 0.00292 0.00610 0.00906 0.00940 0.01094 0.01238 0.01459 0.01707 0.02084 0.02593 0.02962 0.03167 0.03759 0.04005 0.04229 0.04282 0.05019 0.05310 0.06332 0.07738 0.08932 0.10099 0.10878 0.11254 0.11629 0.12231 0.13050 0.13516 0.14751 0.14869 0.15129 0.15732 0.16015 0.16057 0.16237 0.17845 0.20311 0.24655 0.29789 0.31154 0.38562 0.40099 0.42395 0.44652 0.45227 0.47225 0.47498 0.50382 0.54477 0.54794 0.54916 0.55034 0.55253 0.55371 0.55410 0.58908 0.77220 -5.04574783e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.65519 2.63028 2.63900 2.86586 3.31901 2.03324 1.82496 2.57511 1.85980 1.81990 1.83254 1.82063 1.94872 1.95231 2.82140 1.87067 1.81936 3.14655 2.80753 1.81916 1.82980 1.82001 1.94080 1.91441 1.88147 1.95599 1.86615 1.90260 2.04304 2.08334 1.98839 1.95749 2.63273 1.85168 1.86066 1.89776 2.13049 2.09275 1.90648 1.99313 1.91432 2.25782 2.24894 1.91064 1.97412 2.17478 1.86820 2.23865 3.17981 2.94392 3.18401 2.96437 3.16453 3.10271 3.14866 3.19363 -0.95650 1.21693 -2.99680 -1.50159 2.40254 2.69333 0.31428 0.57542 -1.80364 -0.05804 2.02237 -0.51074 -1.86957 1.88050 -0.92884 1.09185 0.46039 -2.11151 -1.47980 2.23150 1.92646 -0.57659 -2.41909 1.36105 2.00855 -1.06187 -1.67825 1.53452 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00006 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00000 -0.00008 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00008 0.00004 -0.00003 -0.00004 0.00007 0.00003 -0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00005 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00009 -0.00009 -0.00009 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00015 0.00034 0.00020 0.00028 0.00014 -0.00014 -0.00014 0.00007 0.00026 0.00008 0.00027 0.00003 0.00001 0.00006 0.00003 -0.00007 -0.00050 0.00002 -0.00040 0.00002 0.00001 -0.00001 -0.00003 -0.00007 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00014 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00014 -0.00005 0.00000 0.00007 -0.00016 0.00000 0.00004 0.00004 -0.00008 0.00015 -0.00001 -0.00002 -0.00002 -0.00007 0.00001 -0.00001 -0.00006 0.00004 0.00001 -0.00007 -0.00006 0.00003 0.00000 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 -0.00007 -0.00009 -0.00006 0.00009 0.00002 0.00008 0.00001 0.00009 0.00002 0.00029 0.00006 -0.00001 0.00011 0.00004 -0.00018 -0.00012 -0.00011 0.00013 -0.00017 0.00007 -0.00022 -0.00006 -0.00020 -0.00004 -0.00009 0.00014 0.00007 0.00030 0.00002 0.00000 -0.00001 -0.00003 -0.00007 0.00001 0.00000 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00006 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00009 0.00003 0.00002 0.00003 -0.00003 0.00015 0.00000 -0.00005 -0.00002 -0.00014 -0.00003 -0.00001 -0.00003 0.00009 0.00000 -0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00001 -0.00016 -0.00018 -0.00016 0.00005 0.00003 0.00005 0.00003 0.00005 0.00004 0.00043 0.00039 0.00019 0.00039 0.00019 -0.00031 -0.00026 -0.00005 0.00039 -0.00009 0.00034 -0.00019 -0.00006 -0.00014 -0.00001 -0.00016 -0.00036 0.00009 -0.00010 2.65521 2.63029 2.63899 2.86583 3.31894 2.03325 1.82496 2.57506 1.85981 1.81990 1.83254 1.82063 1.94871 1.95230 2.82143 1.87067 1.81936 3.14661 2.80753 1.81916 1.82980 1.82001 1.94080 1.91441 1.88146 1.95598 1.86616 1.90262 2.04310 2.08333 1.98837 1.95752 2.63264 1.85170 1.86068 1.89779 2.13046 2.09290 1.90649 1.99308 1.91431 2.25768 2.24891 1.91063 1.97409 2.17487 1.86820 2.23856 3.17979 2.94393 3.18400 2.96438 3.16449 3.10266 3.14862 3.19364 -0.95666 1.21675 -2.99696 -1.50154 2.40258 2.69338 0.31432 0.57546 -1.80360 -0.05761 2.02277 -0.51056 -1.86917 1.88069 -0.92915 1.09160 0.46034 -2.11112 -1.47989 2.23184 1.92627 -0.57665 -2.41923 1.36104 2.00839 -1.06222 -1.67816 1.53442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001046 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.874563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4051 1.3919 1.3965 1.5165 1.7563 1.0759 0.9657 1.3627 0.9842 0.963 0.9697 0.9634 1.0312 1.0331 1.493 0.9899 0.9628 1.6651 1.4857 0.9627 0.9683 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.1996 109.6877 107.8004 112.0699 106.9228 109.0108 117.0578 119.3665 113.9264 112.156 150.8445 106.0932 106.6079 108.7335 122.0679 119.9059 109.2334 114.1979 109.6827 129.3637 128.8546 109.4716 113.1089 124.6056 107.0397 128.2652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 11 5 11 13 6 12 14 15 6 12 14 13 17 21 19 13 17 21 9 1 18 1 9 1 18 -1 -1 -1 -1 -2 -2 -2 182.19 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6744 182.4303 169.8461 181.314 177.7723 180.4047 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 -54.8036 69.7248 -171.7041 -86.0347 137.6557 154.3167 18.007 32.969 -103.3407 -3.3255 115.8734 -29.2635 -107.1183 107.7447 -53.2183 62.5586 26.3781 -120.9805 -84.786 127.8554 110.3779 -33.036 -138.6035 77.9826 115.0812 -60.8405 -96.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194680560 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:.0284,-.5244,.0239;.6021,-.3635,-1.2585;.967,-1.0737,.8732;-.462,.6791,.4845;-1.149,-1.4537,-.1216;-2.133,-1.2283,.3802;1.9709,.4894,-1.269;4.8012,-.8262,.4312;.8289,2.711,.5632;-6.0812,-.5977,-.453;2.7457,1.0476,-.9967;2.3638,1.8813,-.5242;-3.2495,-1.0112,.935;-3.9916,-.6992,.3431;3.315,.4937,-.3361;-3.1866,-.4062,1.6816;1.6885,2.9742,.2162;1.585,3.8386,-.1921;4.0186,-.3225,.6724;3.4335,-.9077,1.1651;-5.2239,-.1728,-.5363;-5.1311,.0857,-1.4564;-.937,-2.3946,-.1123; 0.000000 1.414111 0.000000 1.379873 2.276346 0.000000 1.378809 2.292896 2.294683 0.000000 1.506910 2.355225 2.368867 2.321254 0.000000 2.300830 3.303628 3.142790 2.537980 1.127398 0.000000 2.544172 1.612815 2.835441 3.004918 3.850362 4.744693 0.000000 4.799694 4.549956 3.867481 5.474512 6.008640 6.946035 3.554183 0.000000 3.376369 3.580867 3.799890 2.408599 4.661106 4.932018 3.097794 5.320562 0.000000 6.128550 6.735665 7.187672 5.838185 5.016890 4.084117 8.165965 10.920628 7.728540 0.000000 3.301062 2.579751 3.340646 3.552331 4.710704 5.556755 0.993064 3.126511 2.978907 8.995373 0.000000 3.397393 2.946513 3.554637 3.232338 4.860419 5.541560 1.626760 3.766171 2.055919 8.801628 1.031480 0.000000 3.436778 4.479463 4.217496 3.290942 2.392632 1.265514 5.861879 8.068610 5.534153 3.180494 6.626671 6.481143 0.000000 4.036378 4.876413 5.000930 3.791798 2.977553 1.932801 6.289863 8.794156 5.908937 2.238395 7.087846 6.913925 0.999142 0.000000 3.459524 2.990960 3.071132 3.869579 4.874965 5.758399 1.636186 2.130611 3.450487 9.460090 1.033135 1.692804 6.853716 7.434429 0.000000 3.619063 4.795814 4.283880 3.167707 2.915599 1.865292 6.008934 8.095969 5.205061 3.601644 6.669247 6.395732 0.962981 1.589162 6.866704 0.000000 3.877328 3.807297 4.163851 3.156613 5.269899 5.682611 2.908577 4.917153 0.963599 8.577585 2.510063 1.482852 6.386254 6.765626 3.017227 6.110768 0.000000 4.637412 4.445309 5.064272 3.824934 5.957146 6.310648 3.539143 5.700230 1.553505 8.861118 3.127922 2.132591 6.939949 7.209448 3.768560 6.655608 0.961512 0.000000 4.047631 3.924650 3.149060 4.595024 5.349179 6.224781 2.936200 0.961475 4.403168 10.166000 2.506619 3.004428 7.305404 8.025796 1.475835 7.275992 4.062702 4.897337 0.000000 3.611681 3.766592 2.489213 4.261023 4.790896 5.630689 3.164804 1.554309 4.499054 9.656263 2.994937 3.431690 6.687803 7.473369 2.057042 6.659119 4.360614 5.271267 0.963122 0.000000 5.293713 5.873629 6.412929 4.944000 4.291580 3.392296 7.262211 10.092832 6.794240 0.960460 8.075629 7.860825 2.601035 1.602774 8.567208 3.020578 7.632238 7.910142 9.322368 8.853533 0.000000 5.402198 5.754135 6.630134 5.091168 4.473126 3.753478 7.115913 10.151135 6.818618 1.541595 7.948658 7.763205 3.234518 2.269972 8.529881 3.724288 7.592685 7.796744 9.402956 9.011763 0.960274 0.000000 2.109016 2.794245 2.518198 3.166946 0.964531 1.741646 4.255684 5.973436 5.444456 5.459619 5.117929 5.417375 2.891132 3.523133 5.145057 3.497484 5.985429 6.724517 5.428365 4.789951 4.847034 5.054611 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:.0481,-.5317,.1001;-.5418,-.2533,1.3547;-.7733,-1.3869,-.6057;.3025,.6399,-.5809;1.3794,-1.1871,.3627;2.3021,-.8774,-.2062;-2.0463,.3208,1.2659;-4.5844,-1.7752,-.0747;-1.3472,2.3521,-.966;6.0642,.6078,.3604;-2.913,.6692,.9286;-2.6958,1.4611,.3045;3.3564,-.5607,-.8304;4.0285,-.017,-.3294;-3.3702,-.0889,.396;3.1788,-.1206,-1.6684;-2.2399,2.51,-.6393;-2.2993,3.4373,-.3922;-3.911,-1.1871,-.4284;-3.2279,-1.7328,-.8323;5.1426,.8755,.3993;5.0057,1.2722,1.263;1.3478,-2.1373,.5254; 1.4516626 0.3697790 0.3318395 -24.78639 -24.77808 -24.77421 -19.32871 -19.30558 -19.30088 -19.30035 -19.29933 -19.28990 -6.99904 -1.34332 -1.29909 -1.29369 -1.23650 -1.21207 -1.19290 -1.18665 -1.18639 -1.17361 -0.74509 -0.73834 -0.73611 -0.72362 -0.71463 -0.71070 -0.71049 -0.70056 -0.67048 -0.64504 -0.63652 -0.60222 -0.59018 -0.56456 -0.55991 -0.55466 -0.55251 -0.53872 -0.53114 -0.52720 -0.51918 -0.50377 -0.49884 -0.49749 -0.49274 -0.49028 -0.48307 -0.13607 -0.12427 -0.11013 -0.09784 -0.08309 -0.05943 -0.04435 -0.03984 -0.02577 -0.01945 -0.01250 -0.00335 0.00186 0.00848 0.01173 0.02374 0.02843 0.03658 0.03998 0.04519 0.05351 0.06355 0.06655 0.06935 0.07287 0.07821 0.08795 0.09127 0.09759 0.10709 0.11850 0.12270 0.12815 0.13492 0.14083 0.14618 0.14780 0.15745 0.16027 0.16851 0.17982 0.18291 0.19611 0.20456 0.22308 0.22435 0.22995 0.23311 0.26031 0.26399 0.27272 0.29547 0.30329 0.32574 0.33760 0.35159 0.35356 0.36228 0.37420 0.37707 0.38488 0.40774 0.41060 0.42413 0.42938 0.43672 0.44538 0.45612 0.47265 0.48074 0.48400 0.50172 0.51186 0.62756 0.74923 0.77041 0.79394 0.80090 0.80700 0.80939 0.81459 0.82363 0.84494 0.86136 0.86426 0.87259 0.87380 0.88900 0.89562 0.90916 0.91187 0.93261 0.96670 1.02797 1.05794 1.08168 1.10180 1.10965 1.12622 1.13375 1.14036 1.15012 1.15340 1.18074 1.21024 1.23021 1.23953 1.24464 1.25139 1.25664 1.26475 1.28925 1.30232 1.30412 1.31353 1.33807 1.34335 1.35489 1.36252 1.37895 1.39497 1.42737 1.42892 1.43360 1.45478 1.48405 1.48768 1.52498 1.53347 1.55362 1.55904 1.59769 1.66733 1.70326 1.72417 1.74329 1.77052 1.80209 1.83278 1.83989 1.84358 1.87908 1.89768 1.91289 1.93483 1.95894 1.97384 1.98336 2.05634 2.07758 2.09216 2.12450 2.15813 2.17308 2.19647 2.21700 2.25757 2.29711 2.31505 2.32979 2.36010 2.43771 2.45221 2.45961 2.48406 2.57278 2.58504 2.59675 2.67560 2.70406 2.95936 2.97273 2.99109 3.00169 3.00255 3.01552 3.03499 3.07220 3.09146 3.10603 3.13153 3.13581 3.14154 3.16151 3.17342 3.20237 3.33666 3.43937 3.51324 3.53559 3.54304 3.54531 3.63765 3.64085 3.65791 3.66695 3.67444 3.68059 3.69484 3.70107 3.71116 3.72748 3.73654 3.73960 3.75061 3.76701 3.79630 3.86205 3.87992 3.96525 4.12200 4.14112 4.26274 4.51569 4.52479 4.78678 4.79141 4.80052 4.83607 4.87718 4.94547 5.14579 5.15477 5.21900 5.22869 5.35356 5.46558 5.47414 5.47675 5.54182 5.57793 5.67999 5.82462 6.15547 6.18141 6.25492 6.26569 6.32253 6.34575 6.39918 6.45144 6.48565 14.42363 49.69520 49.70286 49.72752 49.74774 49.75210 49.77019 66.69653 66.70115 66.71916 1-A. 2.7525 0.9081 0.5872 2.9573 22.2821 -32.5556 -56.0865 7.0114 3.2152 -0.2413 44.4021 -10.4356 -33.9665 7.0114 3.2152 -0.2413 187.8904 32.7575 -6.7948 -49.5160 -7.7494 44.6157 26.9464 3.9285 2.2967 6.9413 -495.0255 -289.7797 -216.1255 419.5924 181.8823 -77.1244 -20.7614 -6.8188 7.1592 -364.8369 -426.7780 -127.0424 61.3537 39.1256 33.7850 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5838;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; 0.000000 1.405068 0.000000 1.391885 2.307811 0.000000 1.396496 2.290524 2.312626 0.000000 1.516548 2.361556 2.337977 2.372738 0.000000 2.248987 2.935089 3.301856 2.605877 1.075943 0.000000 2.702607 1.756342 3.019988 3.146869 4.014638 4.620918 0.000000 4.589945 4.525181 3.566552 5.250637 5.754380 6.738093 3.651153 0.000000 2.987004 3.292705 3.465556 1.959380 4.275627 4.512297 3.061475 5.122291 0.000000 6.348574 6.429752 7.460269 6.587280 5.140156 4.257987 8.065931 10.677261 8.219422 0.000000 3.345520 2.659393 3.400219 3.576795 4.774315 5.408951 0.984165 3.242523 2.982225 8.986552 0.000000 3.332078 2.925761 3.507845 3.147413 4.819006 5.336448 1.610793 3.793069 2.087202 8.990007 1.031220 0.000000 3.466953 4.003332 4.604883 3.436899 2.438054 1.362689 5.631652 8.035216 5.172823 3.288165 6.422136 6.242560 0.000000 4.161579 4.445721 5.337823 4.257649 3.078354 2.066213 6.091740 8.668280 5.927990 2.350076 6.947674 6.844517 0.989918 0.000000 3.395471 2.974218 3.023137 3.802729 4.812995 5.599686 1.617754 2.220337 3.380847 9.396432 1.033116 1.677816 6.742686 7.329237 0.000000 3.770553 4.342664 4.951470 3.366938 3.043873 2.022881 5.817811 8.346543 4.889119 3.734977 6.530201 6.205045 0.962763 1.592091 6.921223 0.000000 3.574888 3.611267 3.887176 2.793010 4.982498 5.309021 2.870858 4.805059 0.969741 8.979458 2.511875 1.493018 6.024407 6.729169 2.970239 5.775833 0.000000 4.449253 4.453500 4.827460 3.520760 5.794804 6.010266 3.670001 5.606510 1.579858 9.484448 3.254441 2.231358 6.579598 7.264276 3.785872 6.213933 0.962657 0.000000 3.739154 3.729106 2.805716 4.312070 5.002322 5.940536 2.890064 0.963049 4.178339 9.939150 2.508422 2.958180 7.204555 7.863699 1.485679 7.464809 3.915089 4.759543 0.000000 3.173650 3.442075 2.023679 3.872347 4.295822 5.280067 3.087992 1.576938 4.134148 9.343546 2.968417 3.326701 6.582210 7.271528 2.067376 6.894012 4.096649 5.005572 0.968290 0.000000 5.559964 5.558251 6.738012 5.783589 4.464019 3.577648 7.158128 9.894683 7.359072 0.963438 8.075861 8.075168 2.654438 1.665085 8.524770 3.111849 8.089455 8.591989 9.137545 8.588058 0.000000 5.881473 5.647408 7.098026 6.156002 4.923120 4.124759 7.143685 10.052971 7.607026 1.549064 8.079303 8.138451 3.347044 2.384613 8.597427 3.766048 8.258196 8.739052 9.314756 8.840802 0.963107 0.000000 2.102497 3.127245 2.380819 2.940180 0.965725 1.695289 4.666105 5.810153 4.829925 5.507145 5.347888 5.408985 2.924986 3.590878 5.217973 3.559516 5.545854 6.382855 5.134884 4.307703 4.959086 5.514347 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:-.0611,-.4555,-.2945;-.2356,-.1743,1.071;-1.0097,-1.3688,-.7456;-.0874,.7333,-1.0268;1.2967,-1.1097,-.4633;2.1692,-.4914,-.5815;-1.8226,.3844,1.5752;-4.3154,-2.0219,.4233;-1.5393,2.0481,-.9791;6.1874,-.1332,.7809;-2.7455,.6543,1.3653;-2.6717,1.3893,.6457;3.3035,.2442,-.7528;4.0362,.2429,-.0872;-3.2074,-.1713,.9501;3.2553,1.1106,-1.1698;-2.3665,2.2671,-.5228;-2.5757,3.1968,-.6591;-3.6574,-1.3611,.1826;-2.9435,-1.7835,-.3168;5.309,.2053,.9857;5.3126,.4553,1.9158;1.297,-1.8602,-1.0711; 1.4580125 0.3652499 0.3431465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.08289780e+00 3.57285298e-01 2.31031438e-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 -0.003976576 -0.003584242 -0.001144322 0.002217844 0.000724220 -0.005713046 0.006320609 -0.003035348 0.003902087 -0.002096562 0.007837367 0.002336867 -0.000657368 -0.002592231 -0.000120559 0.002767960 0.000256537 -0.001036478 0.000875700 0.000264707 -0.000622810 0.003254018 -0.001306184 0.000139941 -0.004021393 -0.001728566 0.001862924 -0.003919585 -0.001287167 0.000435823 0.000019034 0.000041098 0.000445008 0.001071207 -0.001710148 -0.001143357 -0.002452273 0.000550608 0.000783340 0.000536942 -0.000216299 0.000899958 -0.000975255 0.001352225 -0.001375679 -0.000249200 0.000975647 0.001916752 0.001206920 -0.000750386 -0.000383988 0.000131650 0.003420808 -0.000390541 -0.000256914 0.001334640 -0.000879479 -0.003056024 -0.002211561 0.002305295 0.002136303 -0.000236266 0.001503911 0.000018177 0.001726982 -0.003490897 0.001104785 0.000173558 -0.000230750 0.007837367 0.002270297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902065937324 -783.902070390094 -0.000004452771 -783.902070379213 0.000000010882 -783.902070453809 -0.000000074596 -783.902070454783 -0.000000000974 -783.902070454882 -0.000000000099 -783.902070454882 -0.000000000000 -783.902070455 7 7.815325874428e+02 -3.165550685396e+03 9.407198185283e+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) PT13649.300S Wed Jun 28 08:46:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.018774 -0.416030 -0.379368 -0.433303 -0.761650 0.602756 0.369983 0.322630 0.325098 0.316691 -0.600057 0.492284 -0.664975 0.494310 0.508193 0.306619 -0.584042 0.322159 -0.581036 0.324271 -0.605191 0.309511 0.312373 1.00000 -24.79331 -24.79081 -24.78833 -19.34012 -19.32516 -19.29361 -19.29215 -19.28854 -19.27968 -7.01527 -1.35140 -1.30785 -1.30474 -1.24629 -1.22189 -1.18272 -1.17926 -1.17822 -1.16388 -0.75159 -0.74901 -0.74275 -0.73384 -0.70740 -0.70720 -0.70610 -0.68966 -0.67876 -0.65434 -0.64525 -0.60350 -0.59083 -0.56835 -0.56318 -0.55845 -0.55355 -0.54490 -0.53802 -0.53254 -0.52676 -0.51512 -0.50837 -0.49010 -0.48775 -0.48448 -0.47139 -0.13535 -0.11999 -0.10601 -0.09763 -0.07468 -0.07162 -0.03976 -0.03318 -0.03054 -0.01646 -0.00481 -0.00247 0.00411 0.01277 0.01416 0.02073 0.02797 0.03696 0.04162 0.04298 0.05178 0.05754 0.06697 0.06927 0.07449 0.07888 0.08129 0.08862 0.10047 0.11095 0.11538 0.11706 0.12250 0.12560 0.13877 0.14131 0.14897 0.15448 0.16156 0.16465 0.17350 0.18124 0.19097 0.19774 0.21631 0.21878 0.23124 0.23452 0.24687 0.25186 0.29019 0.29582 0.32963 0.34163 0.35251 0.35705 0.36321 0.36699 0.37328 0.38002 0.39266 0.39823 0.40500 0.41780 0.43459 0.44110 0.44885 0.46189 0.46804 0.48387 0.49486 0.50515 0.52185 0.62589 0.75879 0.76530 0.78813 0.79890 0.81521 0.82395 0.82741 0.83432 0.85036 0.86012 0.86862 0.87338 0.88890 0.89235 0.89883 0.90666 0.91373 0.93099 0.95592 1.00992 1.05976 1.08723 1.11342 1.11668 1.13145 1.13811 1.14594 1.14979 1.18355 1.19669 1.20433 1.21770 1.23300 1.24153 1.25825 1.26832 1.27432 1.28918 1.29202 1.30462 1.30957 1.31565 1.33801 1.35619 1.36438 1.36911 1.38947 1.39709 1.40585 1.42077 1.42646 1.47369 1.48616 1.49596 1.54521 1.56707 1.57675 1.59733 1.66858 1.71521 1.72483 1.72977 1.79046 1.79750 1.84108 1.85515 1.87162 1.87885 1.89632 1.92201 1.93764 1.96154 1.99848 2.02281 2.08891 2.09857 2.10765 2.13046 2.14212 2.18716 2.20183 2.21327 2.25168 2.26457 2.32366 2.33666 2.34785 2.42641 2.45443 2.50523 2.52183 2.54716 2.58632 2.60281 2.67464 2.71071 2.92250 2.96763 2.98016 2.98365 2.98691 2.99351 3.01175 3.03150 3.06988 3.07926 3.09167 3.12585 3.13881 3.16482 3.18953 3.19453 3.31259 3.44867 3.54359 3.55748 3.56874 3.57896 3.60992 3.63016 3.65122 3.65645 3.66226 3.67156 3.68370 3.69268 3.70535 3.71809 3.72671 3.75228 3.75785 3.76318 3.77499 3.82623 3.84288 3.95302 4.10157 4.11824 4.23818 4.50017 4.52245 4.78623 4.79157 4.80054 4.81887 4.88120 4.94223 5.13950 5.14415 5.20781 5.22174 5.33310 5.47822 5.48074 5.49824 5.52218 5.54095 5.64061 5.73955 6.15779 6.16287 6.24349 6.25884 6.32701 6.34357 6.41528 6.47141 6.47692 14.39498 49.69968 49.70657 49.74148 49.74184 49.74768 49.77954 66.68288 66.69702 66.70177 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 1.052329 -0.379539 -0.461578 -0.415174 -0.763384 0.619892 0.343924 0.342985 0.336446 0.314068 -0.471494 0.459910 -0.728977 0.503673 0.468811 0.310610 -0.635534 0.345064 -0.617502 0.337442 -0.627042 0.316433 0.348635 1.00000 1.15076481e+00 2.88732157e-01 2.76198782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9250 0.7339 0.7020 3.0963 21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609 43.4258 -12.6836 -30.7422 3.4723 3.7020 -1.0609 218.4787 24.2827 9.1430 -50.6751 -20.9176 74.4826 28.7401 4.1208 -19.1067 14.1306 -398.9648 -276.3453 -273.1682 171.6051 325.1505 -53.8907 -32.1364 60.3765 3.3396 -322.2140 -360.3949 -112.5063 -26.7363 -1.9854 21.7729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020705 1.966E-9 4.418E-6 31.5065449,-8.7361493,-22.7703956,5.6865298,3.8854034,0.7399231 C01 [X(B1F3H13O6)] -1.1760544 0.0446154 -0.314352 -0.000011076 0.000000691 0.000003225 0.000010575 0.000001518 -0.000001399 -0.000000115 0.000000690 0.000003230 0.000004612 0.000000361 -0.000001662 0.000006031 -0.000004870 0.000005786 -0.000007025 0.000000342 -0.000005274 -0.000013108 0.000003200 -0.000006213 0.000000023 -0.000002433 0.000002339 -0.000002162 -0.000000820 -0.000001216 -0.000000804 -0.000000185 -0.000001469 0.000003844 -0.000008502 -0.000002407 -0.000001149 0.000002857 0.000001778 0.000008893 0.000006386 0.000005386 0.000006541 0.000002267 -0.000002266 -0.000001554 -0.000000747 0.000004778 -0.000006125 0.000001119 -0.000000620 0.000003285 -0.000003832 -0.000001147 -0.000001023 0.000002836 -0.000002941 0.000006089 0.000002156 -0.000004207 -0.000003387 0.000000047 -0.000000064 -0.000008767 -0.000005439 0.000004922 0.000004665 0.000001864 0.000000869 0.000001735 0.000000494 -0.000001428 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5839;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF41 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5838;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; Optimization basicity/ CONF41 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/CONF41/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 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4051 1.3919 1.3965 1.5165 1.7563 1.0759 0.9657 1.3627 0.9842 0.963 0.9697 0.9634 1.0312 1.0331 1.493 0.9899 0.9628 1.6651 1.4857 0.9627 0.9683 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 111.1996 109.6877 107.8004 112.0699 106.9228 109.0108 117.0578 119.3665 113.9264 112.156 150.8445 106.0932 106.6079 108.7335 122.0679 119.9059 109.2334 114.1979 109.6827 129.3637 128.8546 109.4716 113.1089 124.6056 107.0397 128.2652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 9 1 18 1 9 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 182.19 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6744 182.4303 169.8461 181.314 177.7723 180.4047 182.9815 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -54.8036 69.7248 -171.7041 -86.0347 137.6557 154.3167 18.007 32.969 -103.3407 -3.3255 115.8734 -29.2635 -107.1183 107.7447 -53.2183 62.5586 26.3781 -120.9805 -84.786 127.8554 110.3779 -33.036 -138.6035 77.9826 115.0812 -60.8405 -96.1566 87.9217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00044 0.00080 0.00088 0.00095 0.00125 0.00128 0.00187 0.00348 0.00400 0.00484 0.00760 0.01003 0.01096 0.01442 0.01728 0.02015 0.02114 0.02270 0.02764 0.02865 0.02988 0.03067 0.03270 0.03512 0.03522 0.03885 0.04468 0.04602 0.04958 0.05125 0.06539 0.07542 0.08044 0.08876 0.09109 0.09649 0.09723 0.10375 0.10408 0.11032 0.13448 0.15433 0.18069 0.25627 0.28059 0.29460 0.30238 0.32291 0.36302 0.37904 0.40387 0.44373 0.44919 0.50814 0.51513 0.52702 0.53478 0.53845 0.53880 0.53965 0.53971 0.78197 Angle between quadratic step and forces= 76.77 degrees. 1 2 3 0.00155151 0.00000130 0.00000000 0.00000044 0.00000004 0.00000004 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 2.65519 2.63028 2.63900 2.86586 3.31901 2.03324 1.82496 2.57511 1.85980 1.81990 1.83254 1.82063 1.94872 1.95231 2.82140 1.87067 1.81936 3.14655 2.80753 1.81916 1.82980 1.82001 1.94080 1.91441 1.88147 1.95599 1.86615 1.90260 2.04304 2.08334 1.98839 1.95749 2.63273 1.85168 1.86066 1.89776 2.13049 2.09275 1.90648 1.99313 1.91432 2.25782 2.24894 1.91064 1.97412 2.17478 1.86820 2.23865 3.17981 2.94392 3.18401 2.96437 3.16453 3.10271 3.14866 3.19363 -0.95650 1.21693 -2.99680 -1.50159 2.40254 2.69333 0.31428 0.57542 -1.80364 -0.05804 2.02237 -0.51074 -1.86957 1.88050 -0.92884 1.09185 0.46039 -2.11151 -1.47980 2.23150 1.92646 -0.57659 -2.41909 1.36105 2.00855 -1.06187 -1.67825 1.53452 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00005 -0.00018 0.00001 -0.00000 -0.00006 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00007 -0.00001 -0.00001 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00006 -0.00005 -0.00000 0.00009 0.00027 -0.00001 0.00005 0.00011 -0.00022 0.00000 -0.00001 -0.00003 -0.00009 0.00050 0.00004 -0.00020 -0.00004 -0.00023 0.00016 0.00000 -0.00009 0.00046 0.00002 -0.00047 0.00002 0.00000 -0.00011 0.00000 -0.00013 -0.00003 -0.00021 -0.00001 -0.00079 -0.00084 -0.00077 0.00124 0.00099 0.00122 0.00098 0.00123 0.00098 0.00194 -0.00040 -0.00123 -0.00011 -0.00094 -0.00130 -0.00133 -0.00004 0.00103 -0.00002 0.00104 -0.00010 -0.00020 -0.00011 -0.00021 -0.00101 -0.00120 -0.00014 -0.00033 0.00003 -0.00001 -0.00000 -0.00005 -0.00018 0.00001 -0.00000 -0.00006 0.00001 -0.00000 0.00001 -0.00000 0.00004 0.00001 -0.00007 -0.00001 -0.00001 0.00009 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00006 -0.00005 -0.00000 0.00009 0.00027 -0.00001 0.00005 0.00011 -0.00022 0.00000 -0.00001 -0.00003 -0.00009 0.00050 0.00004 -0.00020 -0.00004 -0.00023 0.00016 0.00000 -0.00009 0.00046 0.00002 -0.00047 0.00002 0.00000 -0.00011 0.00000 -0.00013 -0.00003 -0.00021 -0.00001 -0.00079 -0.00084 -0.00077 0.00124 0.00099 0.00122 0.00098 0.00123 0.00098 0.00194 -0.00040 -0.00123 -0.00011 -0.00094 -0.00130 -0.00133 -0.00004 0.00103 -0.00002 0.00104 -0.00010 -0.00020 -0.00011 -0.00021 -0.00101 -0.00120 -0.00014 -0.00033 2.65523 2.63027 2.63899 2.86581 3.31883 2.03325 1.82495 2.57505 1.85981 1.81990 1.83256 1.82063 1.94877 1.95232 2.82132 1.87066 1.81935 3.14664 2.80750 1.81917 1.82982 1.82001 1.94084 1.91439 1.88142 1.95594 1.86615 1.90269 2.04331 2.08333 1.98844 1.95760 2.63251 1.85168 1.86065 1.89773 2.13040 2.09325 1.90652 1.99293 1.91428 2.25759 2.24910 1.91064 1.97403 2.17524 1.86821 2.23818 3.17984 2.94393 3.18390 2.96437 3.16440 3.10268 3.14844 3.19362 -0.95729 1.21609 -2.99757 -1.50035 2.40354 2.69456 0.31526 0.57664 -1.80265 -0.05610 2.02197 -0.51197 -1.86968 1.87957 -0.93014 1.09052 0.46035 -2.11048 -1.47982 2.23254 1.92636 -0.57679 -2.41919 1.36084 2.00753 -1.06307 -1.67839 1.53420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004634 0.001552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861777e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4161044641 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) -0.0198954941 0.000000 1.405068 0.000000 1.391885 2.307811 0.000000 1.396496 2.290524 2.312626 0.000000 1.516548 2.361556 2.337977 2.372738 0.000000 2.248987 2.935089 3.301856 2.605877 1.075943 0.000000 2.702607 1.756342 3.019988 3.146869 4.014638 4.620918 0.000000 4.589945 4.525181 3.566552 5.250637 5.754380 6.738093 3.651153 0.000000 2.987004 3.292705 3.465556 1.959380 4.275627 4.512297 3.061475 5.122291 0.000000 6.348574 6.429752 7.460269 6.587280 5.140156 4.257987 8.065931 10.677261 8.219422 0.000000 3.345520 2.659393 3.400219 3.576795 4.774315 5.408951 0.984165 3.242523 2.982225 8.986552 0.000000 3.332078 2.925761 3.507845 3.147413 4.819006 5.336448 1.610793 3.793069 2.087202 8.990007 1.031220 0.000000 3.466953 4.003332 4.604883 3.436899 2.438054 1.362689 5.631652 8.035216 5.172823 3.288165 6.422136 6.242560 0.000000 4.161579 4.445721 5.337823 4.257649 3.078354 2.066213 6.091740 8.668280 5.927990 2.350076 6.947674 6.844517 0.989918 0.000000 3.395471 2.974218 3.023137 3.802729 4.812995 5.599686 1.617754 2.220337 3.380847 9.396432 1.033116 1.677816 6.742686 7.329237 0.000000 3.770553 4.342664 4.951470 3.366938 3.043873 2.022881 5.817811 8.346543 4.889119 3.734977 6.530201 6.205045 0.962763 1.592091 6.921223 0.000000 3.574888 3.611267 3.887176 2.793010 4.982498 5.309021 2.870858 4.805059 0.969741 8.979458 2.511875 1.493018 6.024407 6.729169 2.970239 5.775833 0.000000 4.449253 4.453500 4.827460 3.520760 5.794804 6.010266 3.670001 5.606510 1.579858 9.484448 3.254441 2.231358 6.579598 7.264276 3.785872 6.213933 0.962657 0.000000 3.739154 3.729106 2.805716 4.312070 5.002322 5.940536 2.890064 0.963049 4.178339 9.939150 2.508422 2.958180 7.204555 7.863699 1.485679 7.464809 3.915089 4.759543 0.000000 3.173650 3.442075 2.023679 3.872347 4.295822 5.280067 3.087992 1.576938 4.134148 9.343546 2.968417 3.326701 6.582210 7.271528 2.067376 6.894012 4.096649 5.005572 0.968290 0.000000 5.559964 5.558251 6.738012 5.783589 4.464019 3.577648 7.158128 9.894683 7.359072 0.963438 8.075861 8.075168 2.654438 1.665085 8.524770 3.111849 8.089455 8.591989 9.137545 8.588058 0.000000 5.881473 5.647408 7.098026 6.156002 4.923120 4.124759 7.143685 10.052971 7.607026 1.549064 8.079303 8.138451 3.347044 2.384613 8.597427 3.766048 8.258196 8.739052 9.314756 8.840802 0.963107 0.000000 2.102497 3.127245 2.380819 2.940180 0.965725 1.695289 4.666105 5.810153 4.829925 5.507145 5.347888 5.408985 2.924986 3.590878 5.217973 3.559516 5.545854 6.382855 5.134884 4.307703 4.959086 5.514347 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:-.0611,-.4555,-.2945;-.2356,-.1743,1.071;-1.0097,-1.3688,-.7456;-.0874,.7333,-1.0268;1.2967,-1.1097,-.4633;2.1692,-.4914,-.5815;-1.8226,.3844,1.5752;-4.3154,-2.0219,.4233;-1.5393,2.0481,-.9791;6.1874,-.1332,.7809;-2.7455,.6543,1.3653;-2.6717,1.3893,.6457;3.3035,.2442,-.7528;4.0362,.2429,-.0872;-3.2074,-.1713,.9501;3.2553,1.1106,-1.1698;-2.3665,2.2671,-.5228;-2.5757,3.1968,-.6591;-3.6574,-1.3611,.1826;-2.9435,-1.7835,-.3168;5.309,.2053,.9857;5.3126,.4553,1.9158;1.297,-1.8602,-1.0711; 1.4580125 0.3652499 0.3431465 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= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902070454911 -783.902070455 1 7.815325946587e+02 -3.165550687563e+03 9.407198134797e+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= 2.75D+01 1.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.85D+00 1.77D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-02 1.71D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.91D-05 8.64D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.73D-08 2.80D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.24D-11 8.79D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.17D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.340 2.539 61.894 0.199 -0.440 55.864 74.953 2.344 73.734 -0.204 0.025 68.916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2750.200S Wed Jun 28 08:51:57 2023 -24.79331 -24.79081 -24.78833 -19.34012 -19.32516 -19.29361 -19.29215 -19.28854 -19.27968 -7.01527 -1.35140 -1.30785 -1.30474 -1.24629 -1.22189 -1.18272 -1.17926 -1.17822 -1.16388 -0.75159 -0.74901 -0.74275 -0.73384 -0.70740 -0.70720 -0.70610 -0.68966 -0.67876 -0.65434 -0.64525 -0.60350 -0.59083 -0.56835 -0.56318 -0.55845 -0.55355 -0.54490 -0.53802 -0.53254 -0.52676 -0.51512 -0.50837 -0.49010 -0.48775 -0.48448 -0.47139 -0.13535 -0.11999 -0.10601 -0.09763 -0.07468 -0.07162 -0.03976 -0.03318 -0.03054 -0.01646 -0.00481 -0.00247 0.00411 0.01277 0.01416 0.02073 0.02797 0.03696 0.04162 0.04298 0.05178 0.05754 0.06697 0.06927 0.07449 0.07888 0.08129 0.08862 0.10047 0.11095 0.11538 0.11706 0.12250 0.12560 0.13877 0.14131 0.14897 0.15448 0.16156 0.16465 0.17350 0.18124 0.19097 0.19774 0.21631 0.21878 0.23124 0.23452 0.24687 0.25186 0.29019 0.29582 0.32963 0.34163 0.35251 0.35705 0.36321 0.36699 0.37328 0.38002 0.39266 0.39823 0.40500 0.41780 0.43459 0.44110 0.44885 0.46189 0.46804 0.48387 0.49486 0.50515 0.52185 0.62589 0.75879 0.76530 0.78813 0.79890 0.81521 0.82395 0.82741 0.83432 0.85036 0.86012 0.86862 0.87338 0.88890 0.89235 0.89883 0.90666 0.91373 0.93099 0.95592 1.00992 1.05976 1.08723 1.11342 1.11668 1.13145 1.13811 1.14594 1.14979 1.18355 1.19669 1.20433 1.21770 1.23300 1.24153 1.25825 1.26832 1.27432 1.28918 1.29202 1.30462 1.30957 1.31565 1.33801 1.35619 1.36438 1.36911 1.38947 1.39709 1.40585 1.42077 1.42646 1.47369 1.48616 1.49596 1.54521 1.56707 1.57675 1.59733 1.66858 1.71521 1.72483 1.72977 1.79046 1.79750 1.84108 1.85515 1.87162 1.87885 1.89632 1.92201 1.93764 1.96154 1.99848 2.02281 2.08891 2.09857 2.10765 2.13046 2.14212 2.18716 2.20183 2.21327 2.25168 2.26457 2.32366 2.33666 2.34785 2.42641 2.45443 2.50523 2.52183 2.54716 2.58632 2.60281 2.67464 2.71071 2.92250 2.96763 2.98016 2.98365 2.98691 2.99351 3.01175 3.03150 3.06988 3.07926 3.09167 3.12585 3.13881 3.16482 3.18953 3.19453 3.31259 3.44867 3.54359 3.55748 3.56874 3.57896 3.60992 3.63016 3.65122 3.65645 3.66226 3.67156 3.68370 3.69268 3.70535 3.71809 3.72671 3.75228 3.75785 3.76318 3.77499 3.82623 3.84288 3.95302 4.10157 4.11824 4.23818 4.50017 4.52245 4.78623 4.79157 4.80054 4.81887 4.88120 4.94223 5.13950 5.14415 5.20781 5.22174 5.33310 5.47822 5.48074 5.49824 5.52218 5.54095 5.64061 5.73955 6.15779 6.16287 6.24349 6.25884 6.32701 6.34357 6.41528 6.47141 6.47692 14.39498 49.69968 49.70657 49.74148 49.74184 49.74768 49.77954 66.68288 66.69702 66.70177 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 1.052329 -0.379539 -0.461578 -0.415174 -0.763384 0.619892 0.343924 0.342985 0.336446 0.314069 -0.471494 0.459910 -0.728977 0.503673 0.468811 0.310610 -0.635534 0.345064 -0.617501 0.337442 -0.627042 0.316433 0.348635 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 1.052329 -0.379539 -0.461578 -0.415174 0.205143 0.801151 0.085306 0.045976 0.062926 0.003460 1.00000 1.15076485e+00 2.88732088e-01 2.76198379e-01 7.03402111e+01 2.53884010e+00 6.18940903e+01 1.99083758e-01 -4.39989472e-01 5.58639988e+01 -0.0001 0.0004 0.0006 0.9500 1.3008 6.1488 10.6918 18.4456 36.2337 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 10.0071 18.4392 36.2289 49.0709 54.2694 63.2518 70.7771 82.8334 101.6564 116.3345 136.8854 159.3440 187.9519 189.3950 203.4330 234.0171 268.1392 306.4533 322.5438 335.1677 352.0008 355.0486 366.6039 375.2246 417.4842 424.8630 463.9301 479.3144 494.8536 498.3729 532.3281 570.4952 657.1892 676.9384 742.8926 875.1144 910.3971 957.9935 983.0579 1072.0684 1156.9021 1358.0392 1411.7518 1599.7578 1607.0031 1618.6548 1637.0792 1674.6951 1728.9225 1774.2213 2026.6612 2562.1409 2751.2514 3345.8131 3516.0994 3734.5776 3759.7688 3814.4346 3826.7300 3871.9969 3888.6961 3889.9742 3910.6716 5.5957 4.9344 7.0976 7.0223 5.8745 4.0525 7.4310 4.9180 1.2308 3.6104 4.1363 1.1971 1.4384 1.6752 1.5447 4.6777 1.2123 1.1103 6.1759 8.1423 4.5649 1.5448 1.4662 1.4141 1.6769 2.8050 1.2137 1.6653 3.8814 3.2798 2.3422 1.3162 1.0318 1.1305 10.4986 1.0795 1.5405 5.8607 1.0804 8.4582 3.0759 1.0929 1.0941 1.0967 1.0950 1.1035 1.0906 1.0761 1.0473 1.0516 1.1114 1.1121 1.0550 1.0652 1.0615 1.0511 1.0484 1.0443 1.0659 1.0676 1.0790 1.0799 1.0841 0.0003 0.0010 0.0055 0.0100 0.0102 0.0096 0.0219 0.0199 0.0075 0.0288 0.0457 0.0179 0.0299 0.0354 0.0377 0.1509 0.0514 0.0614 0.3786 0.5389 0.3333 0.1147 0.1161 0.1173 0.1722 0.2983 0.1539 0.2254 0.5600 0.4800 0.3910 0.2524 0.2626 0.3052 3.4138 0.4871 0.7523 3.1690 0.6152 5.7276 2.4256 1.1875 1.2847 1.6536 1.6661 1.7035 1.7220 1.7781 1.8445 1.9503 2.6896 4.3012 4.7050 7.0254 7.7317 8.6374 8.7313 8.9521 9.1969 9.4300 9.6136 9.6278 9.7680 1.2227 2.0670 3.5762 0.1738 2.9341 7.6020 2.9848 0.0828 9.2715 8.8894 12.1628 55.8593 170.5483 148.5077 318.5997 37.9677 89.8938 40.8880 19.1004 20.2457 77.6366 26.5113 63.0706 81.8408 213.5024 97.8131 35.1895 125.9395 2.2995 99.9329 44.7387 39.9150 12.6316 102.0963 13.5643 108.7504 156.4832 608.2427 76.2781 307.5618 253.8016 80.5901 417.5093 69.1978 13.3926 106.0235 62.5331 72.2388 61.0803 45.4148 3528.9389 2935.3627 1116.0773 1201.8995 478.9147 174.6445 158.5637 41.8290 161.5350 125.2925 180.4960 271.4054 141.8153 -0.00 0.04 -0.11 0.11 0.07 -0.11 -0.02 0.01 -0.02 -0.09 0.02 -0.14 -0.00 0.05 -0.20 0.00 0.06 -0.08 0.14 0.06 -0.01 0.11 -0.07 0.32 -0.13 -0.04 -0.11 -0.09 -0.16 0.24 0.11 0.03 0.06 0.03 -0.00 0.02 0.02 0.07 0.08 -0.02 -0.01 0.13 0.10 -0.01 0.14 0.08 0.12 0.16 -0.10 -0.05 -0.05 -0.15 -0.06 -0.08 0.07 -0.06 0.23 0.04 -0.06 0.18 -0.09 -0.16 0.21 -0.15 -0.25 0.24 0.00 0.15 -0.32 0.01 -0.07 -0.04 0.05 -0.08 -0.03 -0.03 -0.04 -0.03 0.01 -0.05 -0.02 -0.01 -0.09 -0.09 -0.00 -0.10 -0.11 0.09 -0.03 0.02 -0.04 0.12 -0.00 0.09 0.03 0.07 -0.19 0.25 0.32 0.10 0.01 0.06 0.11 0.04 0.09 0.00 -0.12 -0.12 -0.09 0.00 -0.03 0.05 0.05 0.04 0.01 -0.18 -0.24 0.12 0.07 0.11 0.16 0.08 0.13 -0.01 0.09 0.01 -0.04 0.07 -0.01 -0.23 0.25 0.15 -0.38 0.35 0.12 -0.04 -0.10 -0.07 0.04 0.14 0.04 0.01 0.08 0.05 -0.03 0.25 -0.03 0.17 0.18 0.11 -0.01 0.03 0.04 0.05 -0.05 -0.08 -0.04 -0.05 -0.00 0.04 -0.21 0.09 -0.01 -0.05 0.02 -0.12 -0.13 0.22 -0.05 -0.09 -0.02 -0.07 -0.12 -0.06 0.11 -0.22 -0.22 0.03 -0.13 -0.14 -0.03 -0.12 0.02 0.16 -0.27 -0.34 -0.09 -0.14 -0.08 -0.14 -0.15 -0.06 -0.01 -0.17 0.07 -0.03 -0.11 -0.00 -0.13 -0.05 0.05 -0.23 0.16 -0.01 -0.10 -0.05 0.15 0.02 0.04 0.05 0.06 0.21 0.02 0.09 -0.13 0.23 -0.14 -0.07 -0.12 0.07 0.14 0.06 0.05 0.13 -0.08 -0.04 -0.07 0.00 -0.06 0.02 -0.27 -0.06 0.04 0.08 -0.15 -0.31 0.19 -0.05 -0.09 -0.01 -0.05 -0.03 0.06 0.10 0.03 -0.21 0.05 0.04 -0.15 -0.02 -0.07 -0.09 0.21 -0.03 -0.33 -0.02 0.06 0.14 0.02 0.08 0.20 -0.01 0.00 -0.20 0.04 -0.03 -0.10 -0.13 -0.16 0.04 -0.16 0.09 -0.02 0.09 0.01 0.22 -0.04 0.06 -0.07 0.02 0.16 -0.09 -0.08 0.05 0.03 -0.03 -0.01 -0.17 -0.07 -0.02 -0.05 -0.01 -0.11 0.07 -0.04 -0.10 0.02 -0.14 -0.03 -0.04 -0.02 -0.02 0.09 0.20 -0.03 0.07 -0.05 -0.10 0.04 -0.05 -0.07 0.07 0.11 -0.21 0.16 0.12 -0.17 0.15 -0.06 -0.08 0.02 0.28 -0.31 -0.06 -0.00 -0.02 0.13 0.02 -0.01 0.19 -0.12 -0.04 -0.02 -0.15 -0.04 -0.05 0.26 0.15 0.03 0.34 0.35 -0.02 -0.08 0.02 -0.10 -0.04 -0.02 -0.01 -0.13 -0.11 -0.00 0.06 -0.09 -0.10 -0.12 0.02 0.06 0.01 0.08 -0.00 0.02 0.04 -0.01 -0.05 0.13 0.03 0.22 -0.05 0.03 -0.14 0.10 -0.02 0.01 -0.28 0.19 -0.06 0.11 0.03 -0.08 0.10 0.02 0.14 -0.11 -0.05 0.11 -0.07 -0.02 -0.00 0.07 0.02 0.35 -0.22 -0.31 -0.13 0.10 -0.00 -0.15 0.09 -0.02 0.16 0.01 0.04 0.22 0.08 0.07 0.08 0.01 0.04 0.13 0.40 -0.06 0.04 0.00 0.10 -0.02 0.02 -0.07 -0.19 0.12 -0.11 0.02 0.00 -0.13 0.11 -0.04 -0.16 -0.01 -0.02 0.15 -0.03 0.00 0.08 -0.19 0.06 0.08 0.26 -0.29 0.14 0.24 0.01 0.15 -0.08 -0.01 -0.06 -0.18 0.03 0.02 -0.10 0.02 0.03 -0.09 0.05 0.00 -0.06 0.06 -0.02 -0.09 -0.02 0.02 -0.16 0.05 0.03 0.27 0.10 0.16 0.25 0.07 0.01 0.17 -0.20 0.15 0.23 -0.09 0.14 -0.08 -0.05 -0.02 -0.04 -0.00 -0.03 0.03 -0.10 0.25 -0.02 -0.00 0.04 0.06 -0.05 0.06 -0.04 0.00 0.07 -0.07 0.02 0.08 -0.02 0.01 -0.07 -0.02 -0.00 -0.03 0.04 -0.03 -0.25 -0.04 -0.17 0.28 0.06 0.31 -0.02 0.02 0.00 0.01 0.04 -0.04 -0.27 0.02 0.02 -0.21 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.05 -0.21 0.05 -0.02 -0.01 0.06 0.28 -0.01 0.19 0.35 0.25 -0.06 -0.22 0.09 -0.11 -0.33 0.11 0.02 0.02 -0.00 0.00 -0.03 0.01 -0.04 0.05 -0.12 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.03 -0.01 -0.08 0.03 0.03 0.05 -0.04 0.01 -0.17 -0.52 0.14 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.03 0.07 0.02 -0.01 0.09 0.00 -0.01 0.00 0.01 0.05 -0.00 -0.13 0.04 -0.03 -0.01 0.08 -0.02 0.01 -0.06 0.00 0.02 -0.09 -0.02 0.00 -0.01 -0.03 -0.00 0.22 0.72 -0.20 0.02 0.01 -0.02 -0.00 0.01 0.03 0.08 0.05 0.03 -0.08 0.05 0.07 0.02 -0.01 0.00 -0.07 -0.10 -0.02 -0.05 -0.11 0.03 0.05 0.06 0.02 0.39 -0.13 -0.09 -0.10 0.12 -0.05 -0.15 -0.26 -0.02 0.04 -0.01 -0.01 -0.01 0.01 0.02 -0.12 -0.06 0.09 -0.10 -0.04 0.06 0.12 -0.05 -0.06 -0.16 -0.07 0.07 -0.07 0.06 0.01 -0.23 0.01 -0.10 0.26 -0.01 -0.13 0.38 0.10 -0.05 -0.05 0.00 -0.05 0.11 0.38 -0.15 -0.14 -0.01 -0.13 -0.06 0.02 0.05 0.03 -0.02 0.05 -0.06 0.01 0.07 -0.15 0.05 0.06 -0.06 0.08 -0.14 -0.04 0.06 -0.08 -0.20 0.07 0.22 0.07 -0.02 -0.17 0.29 -0.33 0.11 0.02 -0.01 0.02 -0.13 0.06 -0.00 0.04 0.00 -0.08 0.02 -0.01 -0.01 0.01 -0.04 0.01 -0.06 0.02 -0.02 0.14 -0.02 -0.06 0.23 -0.18 -0.06 0.50 -0.10 0.03 0.11 -0.02 -0.03 0.18 0.03 0.03 0.02 0.02 0.00 -0.04 -0.15 0.05 -0.09 0.16 -0.24 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.20 0.12 -0.28 -0.04 -0.09 0.07 -0.03 -0.04 -0.01 0.01 0.02 0.00 0.04 0.01 -0.03 -0.02 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.01 -0.02 -0.02 -0.08 -0.02 -0.03 0.56 0.24 0.68 0.04 -0.01 0.02 -0.00 -0.05 0.00 -0.01 0.00 -0.01 -0.01 -0.03 -0.00 0.00 -0.02 0.02 0.02 -0.01 0.00 0.04 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.00 0.01 -0.04 -0.04 0.00 -0.04 -0.03 -0.11 0.05 0.07 0.22 -0.12 0.27 -0.02 -0.02 0.04 0.23 0.64 -0.14 -0.10 0.02 -0.00 -0.06 0.02 -0.01 0.01 0.02 -0.03 0.01 0.03 -0.04 -0.06 -0.00 -0.02 -0.05 0.05 0.03 -0.03 0.00 0.01 0.11 0.06 0.15 -0.02 0.02 -0.01 0.05 0.08 0.03 0.01 -0.07 0.05 0.18 0.47 -0.10 -0.00 -0.01 -0.08 -0.04 0.02 -0.01 -0.05 0.01 0.00 -0.02 0.01 -0.01 -0.06 0.02 0.00 -0.03 0.05 0.04 -0.01 0.02 0.03 0.15 -0.07 -0.08 -0.30 0.17 -0.39 0.03 -0.00 -0.06 0.19 0.59 -0.17 0.13 -0.03 0.00 0.09 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.08 0.00 0.03 -0.01 -0.03 -0.01 0.05 -0.01 -0.02 -0.06 -0.05 -0.13 0.05 -0.03 0.01 -0.04 -0.12 -0.04 -0.02 -0.06 0.02 0.13 0.36 -0.10 -0.01 -0.03 0.14 -0.02 0.02 -0.01 -0.04 0.01 -0.00 0.01 -0.00 -0.02 -0.05 0.02 -0.00 -0.01 0.06 0.05 0.02 0.05 0.04 0.11 -0.05 -0.05 0.51 -0.27 0.62 0.04 -0.06 0.01 -0.03 0.05 -0.07 0.10 -0.04 -0.00 0.08 -0.03 0.00 -0.01 -0.03 0.04 -0.00 -0.02 0.05 0.08 -0.04 -0.01 0.05 -0.08 -0.06 0.02 -0.04 -0.03 0.26 0.06 0.25 -0.03 0.03 -0.05 0.04 0.16 -0.06 -0.04 0.00 -0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.13 -0.10 -0.01 0.01 -0.07 -0.02 0.01 -0.16 0.06 0.03 0.03 -0.06 -0.03 -0.07 -0.07 0.06 -0.20 -0.05 -0.07 0.10 -0.04 0.01 0.19 -0.06 0.14 -0.00 0.05 -0.06 0.22 -0.15 0.40 0.09 -0.05 0.01 0.09 -0.04 0.01 -0.05 0.16 -0.21 -0.01 0.16 -0.29 0.09 -0.05 -0.01 0.05 0.11 -0.34 0.00 -0.01 -0.03 0.07 0.04 0.16 0.05 0.01 -0.03 0.06 0.04 -0.06 0.23 0.00 0.18 0.02 -0.18 0.23 -0.04 -0.10 0.10 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.01 0.01 0.05 -0.01 0.02 0.01 -0.01 -0.01 0.02 -0.01 0.03 -0.01 -0.04 -0.02 -0.06 -0.17 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.05 -0.08 -0.05 -0.14 0.00 0.01 -0.00 -0.00 -0.45 0.33 0.75 0.01 -0.00 -0.00 0.07 0.02 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.03 0.14 0.13 -0.00 -0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.22 -0.11 -0.58 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.19 0.18 0.20 -0.01 -0.00 0.00 0.01 -0.06 -0.14 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.02 0.06 0.62 -0.19 0.11 0.01 -0.09 0.11 -0.03 -0.03 -0.01 -0.08 -0.17 0.02 -0.24 0.12 0.12 0.10 -0.12 -0.12 0.08 0.12 0.01 0.08 0.18 0.05 -0.02 -0.11 -0.02 0.02 0.04 -0.06 -0.10 -0.03 -0.20 -0.11 0.01 -0.08 -0.03 -0.10 0.04 -0.05 -0.09 0.10 0.27 0.06 0.06 0.22 -0.08 0.14 -0.05 -0.10 -0.01 0.23 0.23 0.41 -0.00 0.07 -0.06 0.12 0.10 -0.03 0.04 0.04 0.02 0.12 0.07 0.10 -0.12 0.01 -0.10 -0.15 0.08 -0.12 0.26 0.09 0.05 -0.01 -0.01 0.04 0.28 -0.08 0.05 -0.07 0.19 -0.22 -0.25 -0.09 -0.11 0.07 -0.07 0.33 -0.03 0.03 0.33 -0.09 0.15 0.15 -0.05 0.06 0.04 -0.16 -0.21 -0.08 -0.10 -0.03 -0.21 -0.04 0.10 -0.11 0.06 0.10 -0.16 0.07 0.01 -0.03 0.02 0.14 0.02 0.05 0.05 -0.10 -0.02 -0.01 -0.06 -0.01 -0.07 0.12 -0.08 -0.11 -0.01 0.00 -0.01 0.00 -0.09 -0.05 -0.09 -0.03 0.00 0.00 0.18 -0.06 0.02 0.19 0.28 -0.12 -0.01 -0.03 -0.02 -0.05 -0.03 -0.01 -0.06 0.01 0.07 0.06 -0.01 -0.01 0.01 0.03 -0.06 0.04 0.00 -0.09 0.09 0.19 -0.08 0.09 -0.32 -0.07 -0.07 -0.09 0.10 0.00 0.00 0.04 0.12 0.31 -0.05 0.16 0.27 -0.19 0.05 0.02 0.02 0.04 -0.04 0.03 0.05 0.38 0.10 0.03 0.07 0.13 -0.04 -0.12 0.17 -0.20 -0.16 0.15 -0.07 -0.18 -0.12 0.01 -0.12 -0.05 -0.01 0.00 -0.02 -0.07 0.03 -0.03 0.05 -0.23 0.27 -0.02 0.01 0.00 -0.05 0.01 -0.01 0.00 -0.01 0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.03 -0.01 0.05 0.02 -0.15 0.41 0.36 -0.02 -0.04 0.05 -0.01 0.00 -0.03 0.01 -0.02 -0.10 0.04 0.01 -0.08 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.11 -0.06 -0.20 0.03 -0.00 -0.00 -0.02 -0.07 0.08 -0.08 -0.08 0.08 0.05 0.08 -0.01 0.09 -0.47 0.52 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.13 -0.17 0.02 -0.00 -0.04 0.06 -0.04 -0.02 -0.02 0.01 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.02 0.09 -0.03 -0.13 -0.04 -0.02 -0.05 -0.00 0.07 -0.02 0.02 -0.00 0.07 0.04 -0.02 0.11 -0.04 -0.03 -0.07 -0.03 -0.02 -0.06 -0.05 -0.01 0.02 -0.02 -0.03 -0.00 -0.04 -0.05 -0.06 -0.10 0.00 0.05 -0.00 -0.02 0.03 -0.04 -0.03 0.01 0.02 0.06 0.04 0.04 0.09 0.04 0.02 -0.00 0.00 -0.08 0.01 -0.00 0.06 -0.55 0.75 -0.02 -0.00 0.01 -0.03 0.02 -0.00 -0.00 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.00 0.03 -0.04 -0.07 -0.01 0.09 -0.11 -0.21 0.25 0.44 0.23 -0.02 0.01 -0.04 0.01 -0.01 -0.10 0.10 -0.08 -0.18 0.03 0.01 -0.00 0.02 -0.00 0.01 -0.07 -0.02 0.02 0.04 0.03 0.04 0.00 -0.06 0.02 -0.34 -0.09 0.32 0.02 0.05 0.08 -0.04 0.40 -0.30 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.13 -0.18 -0.04 -0.01 -0.03 0.04 0.03 -0.03 -0.03 -0.02 -0.03 -0.03 0.01 0.04 -0.01 -0.06 0.02 -0.02 -0.10 -0.02 -0.05 0.04 0.25 -0.07 0.12 0.19 0.31 0.52 0.20 -0.03 -0.01 -0.02 -0.02 0.01 0.09 0.12 -0.07 0.01 0.07 0.04 0.01 0.06 0.03 0.02 0.09 -0.02 0.01 0.05 0.07 0.08 0.02 0.01 -0.09 -0.25 0.00 0.25 -0.01 -0.04 -0.06 0.00 -0.32 0.20 -0.02 0.00 -0.02 -0.03 0.00 -0.02 0.02 -0.22 0.22 -0.04 -0.06 0.01 -0.02 0.14 -0.04 -0.05 -0.03 -0.05 -0.03 -0.01 0.14 0.00 -0.14 -0.03 -0.03 -0.17 -0.06 0.07 0.10 -0.15 0.01 0.06 0.06 -0.16 -0.46 0.02 -0.05 -0.02 -0.05 0.01 -0.03 -0.05 -0.16 0.08 0.06 0.15 0.08 0.01 0.12 0.08 0.04 0.08 -0.05 -0.08 0.17 0.10 0.05 -0.02 0.00 0.05 0.29 0.02 -0.31 0.04 0.02 0.03 -0.21 0.09 -0.37 -0.04 0.00 -0.03 -0.02 -0.01 -0.02 0.00 -0.26 0.12 0.02 0.01 -0.02 -0.01 0.02 -0.03 -0.00 0.01 -0.00 -0.04 0.02 0.03 0.02 -0.06 0.01 0.02 -0.06 0.02 0.00 -0.19 -0.17 0.09 -0.22 -0.28 -0.12 -0.02 -0.22 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.04 -0.05 -0.05 0.03 0.02 -0.00 0.03 0.06 -0.01 -0.25 0.08 0.14 -0.02 0.00 -0.02 0.02 -0.00 0.00 -0.02 -0.01 0.06 -0.05 0.01 0.00 0.48 0.17 0.60 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.00 -0.07 -0.06 0.05 0.01 -0.08 -0.08 -0.04 0.01 0.02 0.02 0.05 0.04 0.06 0.06 0.02 0.18 0.14 0.09 0.02 -0.29 0.01 -0.03 -0.05 0.32 -0.05 0.64 0.02 0.00 0.01 0.01 0.00 0.01 -0.22 0.10 0.09 -0.04 -0.03 -0.01 -0.03 -0.01 -0.02 -0.05 0.03 0.02 -0.05 -0.04 -0.04 -0.04 0.01 -0.01 0.15 0.02 -0.24 -0.00 -0.00 -0.01 0.09 0.01 0.12 0.01 -0.00 0.01 0.01 -0.00 0.01 0.21 0.22 -0.15 -0.09 -0.09 0.04 0.11 0.12 0.06 -0.09 -0.11 -0.16 0.13 -0.11 0.09 -0.07 0.19 -0.02 -0.13 0.30 -0.03 -0.07 -0.02 0.19 0.02 -0.07 -0.08 -0.28 0.02 -0.53 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.15 -0.09 -0.08 -0.03 -0.02 -0.01 -0.10 -0.24 0.06 -0.04 -0.01 0.05 0.26 0.04 0.08 0.02 0.01 0.01 -0.12 -0.00 0.17 -0.02 0.00 -0.00 0.13 0.05 0.17 0.01 0.00 0.00 0.02 0.02 -0.00 0.11 0.13 0.06 -0.07 0.05 -0.10 0.07 -0.08 -0.15 -0.04 -0.13 0.10 0.05 0.19 0.02 -0.05 -0.02 0.13 -0.10 -0.01 0.18 -0.09 0.03 0.28 0.00 0.02 0.04 -0.35 -0.09 -0.62 -0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.17 -0.06 -0.06 0.03 0.00 -0.00 0.04 0.07 -0.03 0.07 -0.03 -0.04 -0.01 -0.01 -0.03 0.03 -0.00 0.02 -0.04 -0.00 0.12 0.01 -0.01 0.01 -0.17 0.04 -0.29 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.07 0.13 -0.07 0.08 -0.08 -0.01 -0.07 0.05 -0.07 -0.06 0.06 0.02 -0.05 -0.05 0.09 0.18 0.03 -0.04 0.26 0.08 0.11 -0.06 -0.00 0.15 -0.04 0.09 0.10 -0.15 0.12 -0.38 0.03 -0.00 0.06 -0.02 0.01 0.01 0.15 -0.08 -0.06 -0.06 -0.05 0.01 0.01 0.25 -0.05 0.07 -0.02 -0.04 -0.43 -0.17 -0.19 0.03 -0.01 -0.00 -0.17 -0.02 0.21 0.02 -0.00 -0.00 -0.14 -0.07 -0.17 0.02 -0.01 0.01 -0.03 -0.01 0.01 0.30 0.08 -0.10 0.04 -0.01 -0.01 -0.02 -0.00 -0.05 0.00 0.03 0.02 -0.03 0.00 0.02 0.07 -0.03 0.03 -0.09 0.13 -0.23 -0.01 -0.01 -0.00 -0.01 0.02 0.03 -0.03 0.02 -0.07 -0.01 0.02 -0.05 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.07 0.00 -0.02 -0.19 -0.58 0.10 0.01 0.00 -0.01 0.66 0.15 0.19 0.01 -0.00 -0.00 -0.03 -0.01 0.04 0.01 0.00 -0.00 -0.03 -0.02 -0.04 -0.00 0.01 0.01 0.07 0.03 0.00 0.04 -0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.15 0.62 0.13 -0.00 -0.07 -0.13 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.34 -0.21 -0.24 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.32 -0.35 0.30 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.05 -0.03 0.01 -0.01 0.08 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 0.03 -0.00 -0.00 0.02 0.00 -0.02 -0.18 -0.01 0.76 0.02 -0.11 -0.13 0.05 -0.15 0.23 0.00 0.00 0.00 0.04 -0.02 -0.04 0.36 0.04 0.03 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.11 -0.03 -0.13 -0.00 -0.00 0.00 -0.04 0.03 0.00 0.11 0.03 -0.24 -0.03 -0.01 0.01 0.11 0.12 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.12 0.03 -0.02 -0.03 0.07 0.37 -0.22 -0.23 -0.11 0.01 0.31 -0.20 0.35 -0.15 -0.05 0.30 0.03 -0.14 0.05 -0.04 -0.19 0.01 0.01 0.02 -0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 -0.09 0.02 0.03 -0.06 -0.02 0.00 -0.09 -0.13 0.05 -0.07 0.04 0.02 0.06 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.47 -0.12 -0.09 0.03 -0.00 0.02 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.04 -0.23 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.03 0.17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.55 0.31 0.63 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 0.03 -0.02 -0.03 -0.19 0.04 -0.04 -0.25 0.04 -0.04 -0.14 -0.03 -0.07 -0.00 0.01 0.03 0.08 0.05 0.03 0.01 -0.00 0.00 -0.03 -0.04 -0.04 -0.24 0.15 0.31 -0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.00 -0.01 0.00 0.03 0.01 0.07 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 -0.00 -0.02 -0.02 -0.26 0.14 0.26 -0.03 0.00 0.04 0.06 0.02 0.04 -0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 -0.01 -0.08 0.01 -0.02 0.77 -0.08 0.03 0.45 -0.35 -0.13 -0.05 0.04 0.11 -0.04 0.00 0.00 -0.04 0.12 -0.06 -0.22 -0.01 0.01 -0.11 0.29 0.38 -0.06 -0.09 0.15 -0.01 0.05 0.05 -0.01 -0.06 0.02 -0.00 -0.01 -0.01 -0.01 0.01 0.00 0.18 -0.23 -0.26 0.04 0.03 -0.02 0.04 -0.02 0.01 -0.00 -0.04 0.16 0.14 0.05 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.03 0.01 0.00 -0.00 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 0.27 -0.02 0.02 -0.04 0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 0.02 -0.02 -0.06 -0.09 -0.29 0.02 -0.00 0.09 0.14 0.01 -0.12 0.12 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.12 -0.40 -0.48 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.29 -0.04 0.55 -0.02 -0.01 -0.00 -0.02 0.03 0.01 0.06 0.02 -0.14 0.03 0.01 -0.02 -0.10 -0.13 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 0.00 -0.11 -0.35 0.66 0.02 -0.01 -0.18 0.03 0.04 -0.03 0.00 0.18 -0.14 -0.01 -0.01 -0.04 -0.15 0.20 -0.05 0.05 0.05 -0.23 0.01 -0.02 -0.01 0.00 0.04 -0.10 -0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.11 0.15 0.12 0.01 -0.00 0.01 0.05 -0.00 -0.04 -0.02 0.04 -0.12 -0.03 -0.01 -0.01 0.01 0.01 -0.02 -0.15 -0.01 0.13 -0.01 -0.00 -0.00 0.04 0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.24 -0.12 0.11 0.20 0.30 0.18 -0.01 -0.02 -0.05 -0.08 -0.08 -0.04 -0.01 -0.04 0.01 -0.04 -0.03 -0.05 -0.09 -0.05 0.60 -0.01 -0.05 -0.06 -0.05 0.07 0.06 0.02 0.01 0.05 0.01 0.00 0.03 0.01 0.01 0.01 -0.02 -0.04 -0.05 -0.01 -0.00 -0.02 -0.14 0.03 0.10 -0.02 -0.02 0.02 0.16 0.05 0.06 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.04 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.58 -0.10 0.06 -0.04 -0.05 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 0.02 0.02 -0.02 0.44 -0.37 0.69 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.02 -0.03 -0.15 -0.09 0.10 0.00 0.01 -0.00 0.22 0.05 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.29 -0.02 0.04 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 -0.01 -0.00 0.02 -0.05 0.09 0.33 -0.02 0.07 0.09 -0.00 0.06 -0.06 -0.00 0.00 0.00 0.03 -0.02 -0.06 -0.34 0.37 0.39 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.46 0.05 0.48 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 -0.01 0.08 0.01 -0.00 -0.01 -0.05 -0.06 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.01 0.03 0.09 0.01 -0.35 0.44 0.33 0.00 0.16 -0.05 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.09 -0.04 0.00 0.01 -0.00 -0.02 -0.08 0.03 -0.12 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.01 0.01 0.14 0.01 -0.10 -0.00 -0.07 -0.02 0.34 0.58 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.08 0.04 0.05 0.01 0.03 -0.04 0.07 -0.10 -0.07 0.02 0.64 -0.22 0.00 0.00 0.01 -0.01 0.01 -0.01 0.11 -0.02 0.07 -0.01 -0.01 -0.00 0.03 0.13 -0.04 0.02 -0.05 0.08 0.08 0.03 0.06 -0.03 -0.05 0.04 0.52 0.05 -0.37 0.00 0.01 0.00 -0.08 -0.14 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.07 -0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.01 -0.30 0.17 0.15 0.00 0.01 0.01 -0.06 0.07 0.05 -0.00 -0.13 0.05 0.02 0.01 0.06 0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.04 -0.05 -0.00 0.15 0.63 -0.20 -0.02 0.02 -0.04 0.39 0.13 0.29 0.01 0.01 -0.01 -0.10 -0.01 0.07 -0.00 -0.01 -0.00 0.06 0.10 -0.01 -0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.25 -0.05 0.05 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 -0.07 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.19 0.12 0.66 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.04 -0.01 -0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 -0.05 0.67 -0.20 0.04 0.05 0.01 -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 0.03 -0.04 -0.02 -0.19 0.71 0.37 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.04 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 0.02 -0.00 -0.03 -0.28 0.08 0.01 -0.01 0.00 -0.23 -0.07 -0.14 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.37 -0.12 0.09 -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 0.01 -0.00 -0.01 -0.10 -0.24 -0.06 0.07 0.05 0.00 -0.08 0.04 0.00 -0.00 0.00 -0.04 0.01 -0.02 0.49 0.31 0.27 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.30 -0.46 0.43 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.07 -0.01 0.03 -0.00 -0.01 -0.01 0.06 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.21 0.62 -0.14 0.03 -0.02 -0.01 0.01 -0.08 0.06 -0.00 0.00 -0.00 -0.02 -0.05 0.01 0.55 -0.05 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.42 0.20 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.05 -0.07 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.06 -0.04 0.01 0.79 0.50 -0.15 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.12 0.19 -0.04 -0.02 0.00 0.00 0.17 0.06 0.07 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 0.10 -0.01 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.05 0.03 0.02 0.04 -0.03 0.00 0.00 -0.00 -0.03 -0.08 0.01 0.02 0.48 -0.42 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.38 0.60 0.27 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.02 -0.03 0.00 -0.00 0.00 0.01 0.06 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.00 -0.00 -0.04 0.01 0.00 0.00 -0.02 -0.02 0.01 0.03 -0.03 -0.00 0.00 -0.00 0.02 -0.01 0.05 -0.01 0.56 -0.51 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.34 -0.49 -0.25 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.05 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 -0.04 0.73 -0.02 0.67 -0.00 -0.00 -0.00 -0.01 0.07 -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 0.02 -0.00 0.02 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.92 -0.26 0.26 0.01 0.01 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 -0.06 0.02 -0.01 -0.01 0.05 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.02 0.02 -0.01 0.79 -0.22 -0.44 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.03 -0.09 0.33 -0.04 0.00 -0.00 -0.00 -0.06 0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.30 -0.27 0.11 0.07 -0.02 -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 0.01 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.02 0.04 0.02 0.67 -0.38 -0.47 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.65 -0.26 -0.19 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.00 -0.03 -0.03 0.19 0.66 -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 -0.05 -0.04 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.78 0.62 -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 -0.01 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.03 -0.05 -0.02 -0.04 -0.00 0.00 -0.00 -0.06 0.89 -0.44 -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 -0.01 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.39 0.39 -0.15 -0.22 0.04 0.12 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 0.02 -0.05 -0.00 -0.17 0.71 -0.10 -0.04 -0.02 0.02 0.18 -0.12 -0.13 -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 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.49 -0.48 0.18 -0.18 0.04 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 0.00 -0.00 0.02 -0.04 -0.00 -0.14 0.57 -0.08 0.05 0.02 -0.02 -0.23 0.15 0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.63 0.24 0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.03 -0.05 0.00 0.19 0.70 -0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1237.80915 4941.11357 5259.39047 1.0 1.6E-4 0.00203 -1.2E-4 0.99986 -0.01676 -0.00204 0.01676 0.99986 asymmetric 1 0.06997 0.01753 0.01647 1.45801 0.36525 0.34315 452297.4 14.40 26.53 52.13 70.60 78.08 91.01 101.83 119.18 146.26 167.38 196.95 229.26 270.42 272.50 292.69 336.70 385.79 440.92 464.07 482.23 506.45 510.84 527.46 539.86 600.67 611.28 667.49 689.63 711.98 717.05 765.90 820.82 945.55 973.96 1068.86 1259.09 1309.86 1378.34 1414.40 1542.47 1664.52 1953.92 2031.20 2301.69 2312.12 2328.88 2355.39 2409.51 2487.53 2552.71 2915.91 3686.35 3958.44 4813.88 5058.88 5373.22 5409.47 5488.12 5505.81 5570.94 5594.97 5596.81 5626.58 0.172271 0.192338 0.193282 0.120562 -783.729799 -783.709732 -783.708788 -783.781508 120.694 65.345 153.052 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.842 118.917 59.383 79.788 1 0.593 1.987 8.010 2 0.593 1.986 6.796 3 0.594 1.982 5.455 4 0.595 1.978 4.854 5 0.596 1.976 4.655 6 0.597 1.972 4.353 7 0.598 1.968 4.132 8 0.600 1.961 3.823 9 0.604 1.948 3.422 10 0.608 1.936 3.160 11 0.614 1.916 2.847 12 0.621 1.892 2.558 13 0.633 1.856 2.248 14 0.633 1.854 2.234 15 0.639 1.835 2.102 16 0.654 1.789 1.848 17 0.673 1.732 1.608 18 0.697 1.661 1.381 19 0.708 1.630 1.297 20 0.716 1.605 1.235 21 0.729 1.571 1.157 22 0.731 1.565 1.144 23 0.740 1.541 1.094 24 0.746 1.523 1.058 25 0.781 1.432 0.901 26 0.787 1.416 0.876 27 0.821 1.330 0.755 28 0.836 1.296 0.712 29 0.850 1.261 0.671 30 0.854 1.254 0.662 31 0.887 1.178 0.582 32 0.927 1.095 0.503 0.350889e-55 -55.454830 -127.689465 0.608475e+24 23.784243 54.765243 0.186606e-69 -69.729075 -160.557129 1 0.207058e+02 1.316092 3.030414 2 0.112346e+02 1.050557 2.418997 3 0.571259e+01 0.756833 1.742672 4 0.421311e+01 0.624603 1.438202 5 0.380755e+01 0.580646 1.336987 6 0.326350e+01 0.513684 1.182800 7 0.291366e+01 0.464440 1.069412 8 0.248513e+01 0.395348 0.910323 9 0.201818e+01 0.304961 0.702198 10 0.175810e+01 0.245045 0.564236 11 0.148668e+01 0.172217 0.396544 12 0.126899e+01 0.103458 0.238221 13 0.106564e+01 0.027609 0.063573 14 0.105697e+01 0.024061 0.055402 15 0.978855e+00 -0.009282 -0.021372 16 0.840150e+00 -0.075643 -0.174175 17 0.721431e+00 -0.141805 -0.326518 18 0.618300e+00 -0.208801 -0.480781 19 0.581923e+00 -0.235135 -0.541417 20 0.555689e+00 -0.255168 -0.587546 21 0.523463e+00 -0.281114 -0.647290 22 0.517934e+00 -0.285725 -0.657907 23 0.497757e+00 -0.302983 -0.697644 24 0.483461e+00 -0.315638 -0.726784 25 0.421396e+00 -0.375310 -0.864182 26 0.411743e+00 -0.385374 -0.887355 27 0.365430e+00 -0.437196 -1.006681 28 0.349133e+00 -0.457009 -1.052302 29 0.333638e+00 -0.476724 -1.097698 30 0.330255e+00 -0.481151 -1.107891 31 0.299781e+00 -0.523196 -1.204704 32 0.269643e+00 -0.569211 -1.310658 0.323592e+10 9.509998 21.897579 1 0.212118e+02 1.326578 3.054559 2 0.117457e+02 1.069879 2.463487 3 0.623443e+01 0.794797 1.830087 4 0.474268e+01 0.676024 1.556602 5 0.434024e+01 0.637514 1.467930 6 0.380158e+01 0.579964 1.335417 7 0.345625e+01 0.538606 1.240185 8 0.303493e+01 0.482148 1.110187 9 0.257920e+01 0.411485 0.947479 10 0.232782e+01 0.366950 0.844933 11 0.206851e+01 0.315657 0.726826 12 0.186394e+01 0.270432 0.622693 13 0.167711e+01 0.224561 0.517071 14 0.166926e+01 0.222525 0.512382 15 0.159916e+01 0.203893 0.469480 16 0.147768e+01 0.169579 0.390471 17 0.137776e+01 0.139174 0.320459 18 0.129517e+01 0.112327 0.258642 19 0.126722e+01 0.102854 0.236829 20 0.124752e+01 0.096048 0.221160 21 0.122389e+01 0.087741 0.202032 22 0.121990e+01 0.086324 0.198769 23 0.120552e+01 0.081175 0.186913 24 0.119551e+01 0.077553 0.178573 25 0.115389e+01 0.062165 0.143140 26 0.114771e+01 0.059833 0.137772 27 0.111931e+01 0.048949 0.112708 28 0.110983e+01 0.045257 0.104208 29 0.110109e+01 0.041825 0.096305 30 0.109922e+01 0.041086 0.094604 31 0.108298e+01 0.034621 0.079719 32 0.106807e+01 0.028601 0.065856 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.203026e+07 6.307553 14.523677 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9250 0.7339 0.7020 3.0963 21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609 43.4258 -12.6836 -30.7422 3.4723 3.7020 -1.0609 218.4787 24.2827 9.1430 -50.6751 -20.9176 74.4826 28.7401 4.1208 -19.1067 14.1306 -398.9643 -276.3453 -273.1682 171.6050 325.1506 -53.8908 -32.1364 60.3765 3.3396 -322.2140 -360.3948 -112.5063 -26.7363 -1.9854 21.7729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020705 1.355E-9 4.42E-6 0.172271 0.1923381 -783.7097323 -783.7087881 -783.781508 31.5065471,-8.7361506,-22.7703965,5.6865318,3.8854046,0.7399232 C01 [X(B1F3H13O6)] -1.1760545 0.0446153 -0.3143516 2.1293463 0.0742282 -0.0812167 0.2481742 1.8773657 -0.040221 -0.1526479 -0.0433305 1.7361899 -0.6891212 -0.1239824 0.1294678 -0.1654776 -0.5182569 0.1244826 0.2378739 0.1565708 -0.9595953 -1.0605925 0.1902379 -0.1026271 0.1989234 -0.5906273 0.1066297 -0.1397304 0.118973 -0.501516 -0.5815496 -0.0242328 0.0554326 -0.0986056 -0.9979177 -0.2022153 0.0521816 -0.2245047 -0.5466182 -1.6018747 -0.0698827 0.0537617 -0.0244172 -0.7757352 0.0407052 0.100565 -0.0071523 -0.437294 1.7090386 -0.3903844 0.0109492 -0.6272103 0.4215452 0.0006973 -0.0393562 0.0340537 0.2692995 0.6811 0.2097141 -0.0608365 0.2180627 0.3959424 -0.0442085 -0.0196563 -0.0187143 0.4003577 0.3900016 -0.0025731 0.0143644 0.0366267 0.2760282 0.0366858 -0.0065105 0.0564102 0.3440388 0.4132494 0.1651677 0.0161438 0.1612444 0.458762 -0.042259 -0.0009438 -0.0483538 0.326389 0.2999863 -0.0403726 -0.0387287 -0.0366392 0.3621939 -0.0000443 -0.0636879 -0.0100862 0.2923222 -0.7810515 0.2435851 -0.0094529 0.245341 -1.0009857 -0.0705913 -0.0527342 -0.0924291 -0.6900091 0.3733451 -0.1987314 -0.2029028 -0.2028358 0.8746509 0.4424958 -0.2362217 0.5199311 0.7104769 -1.3360191 0.0375714 -0.148931 0.1101344 -0.527309 -0.0159891 -0.1555829 -0.0511464 -0.7139992 0.7541998 0.1572496 0.3648949 0.2151044 0.3115161 0.1091587 0.4596136 0.1025082 0.6347837 0.6767251 -0.4409916 0.2104677 -0.4448272 0.836302 -0.3156541 0.2697364 -0.383791 0.4809631 0.2902576 0.0332638 -0.0334677 0.0210463 0.3014231 -0.0061915 -0.0502141 0.0167243 0.3624796 -0.6261562 -0.0325289 0.0215736 -0.009823 -0.7811681 -0.1357517 0.0521566 -0.1712818 -0.7393659 0.3306281 0.0638075 0.0598877 0.0249687 0.3441114 -0.0125904 0.0545937 -0.0395897 0.3289671 -0.7892635 0.1399742 -0.095448 0.1180899 -0.6737726 0.0865603 -0.1169371 0.1237018 -0.6563273 0.5440382 0.0182312 -0.035075 0.02876 0.2693252 0.0201931 -0.0512218 0.0098227 0.3516585 -0.7171493 0.0275006 -0.0846386 0.0207585 -0.640165 -0.0492702 -0.1186622 -0.0488827 -0.6128561 0.2954769 -0.0353363 -0.0542661 -0.0461787 0.363865 -0.0117642 -0.0332499 0.0012617 0.284665 0.2953845 -0.0015152 0.0106479 0.00878 0.4129063 -0.0208579 0.0106361 -0.0006949 0.3349901 70.9672032|-0.731968|61.2790156|0.6023445|0.1644223|55.8520814 -0.000011070 0.000000685 0.000003277 0.000010580 0.000001528 -0.000001449 -0.000000114 0.000000694 0.000003230 0.000004615 0.000000365 -0.000001659 0.000006054 -0.000004883 0.000005758 -0.000007088 0.000000375 -0.000005266 -0.000013108 0.000003201 -0.000006214 0.000000012 -0.000002426 0.000002344 -0.000002159 -0.000000817 -0.000001217 -0.000000837 -0.000000209 -0.000001455 0.000003845 -0.000008492 -0.000002417 -0.000001153 0.000002859 0.000001782 0.000008899 0.000006395 0.000005380 0.000006552 0.000002270 -0.000002255 -0.000001547 -0.000000760 0.000004787 -0.000006122 0.000001099 -0.000000629 0.000003283 -0.000003837 -0.000001149 -0.000001023 0.000002836 -0.000002941 0.000006084 0.000002144 -0.000004205 -0.000003373 0.000000054 -0.000000073 -0.000008735 -0.000005428 0.000004959 0.000004667 0.000001876 0.000000820 0.000001739 0.000000471 -0.000001409 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5839;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5838;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; 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/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4161044641 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) -0.0198954941 0.000000 1.405068 0.000000 1.391885 2.307811 0.000000 1.396496 2.290524 2.312626 0.000000 1.516548 2.361556 2.337977 2.372738 0.000000 2.248987 2.935089 3.301856 2.605877 1.075943 0.000000 2.702607 1.756342 3.019988 3.146869 4.014638 4.620918 0.000000 4.589945 4.525181 3.566552 5.250637 5.754380 6.738093 3.651153 0.000000 2.987004 3.292705 3.465556 1.959380 4.275627 4.512297 3.061475 5.122291 0.000000 6.348574 6.429752 7.460269 6.587280 5.140156 4.257987 8.065931 10.677261 8.219422 0.000000 3.345520 2.659393 3.400219 3.576795 4.774315 5.408951 0.984165 3.242523 2.982225 8.986552 0.000000 3.332078 2.925761 3.507845 3.147413 4.819006 5.336448 1.610793 3.793069 2.087202 8.990007 1.031220 0.000000 3.466953 4.003332 4.604883 3.436899 2.438054 1.362689 5.631652 8.035216 5.172823 3.288165 6.422136 6.242560 0.000000 4.161579 4.445721 5.337823 4.257649 3.078354 2.066213 6.091740 8.668280 5.927990 2.350076 6.947674 6.844517 0.989918 0.000000 3.395471 2.974218 3.023137 3.802729 4.812995 5.599686 1.617754 2.220337 3.380847 9.396432 1.033116 1.677816 6.742686 7.329237 0.000000 3.770553 4.342664 4.951470 3.366938 3.043873 2.022881 5.817811 8.346543 4.889119 3.734977 6.530201 6.205045 0.962763 1.592091 6.921223 0.000000 3.574888 3.611267 3.887176 2.793010 4.982498 5.309021 2.870858 4.805059 0.969741 8.979458 2.511875 1.493018 6.024407 6.729169 2.970239 5.775833 0.000000 4.449253 4.453500 4.827460 3.520760 5.794804 6.010266 3.670001 5.606510 1.579858 9.484448 3.254441 2.231358 6.579598 7.264276 3.785872 6.213933 0.962657 0.000000 3.739154 3.729106 2.805716 4.312070 5.002322 5.940536 2.890064 0.963049 4.178339 9.939150 2.508422 2.958180 7.204555 7.863699 1.485679 7.464809 3.915089 4.759543 0.000000 3.173650 3.442075 2.023679 3.872347 4.295822 5.280067 3.087992 1.576938 4.134148 9.343546 2.968417 3.326701 6.582210 7.271528 2.067376 6.894012 4.096649 5.005572 0.968290 0.000000 5.559964 5.558251 6.738012 5.783589 4.464019 3.577648 7.158128 9.894683 7.359072 0.963438 8.075861 8.075168 2.654438 1.665085 8.524770 3.111849 8.089455 8.591989 9.137545 8.588058 0.000000 5.881473 5.647408 7.098026 6.156002 4.923120 4.124759 7.143685 10.052971 7.607026 1.549064 8.079303 8.138451 3.347044 2.384613 8.597427 3.766048 8.258196 8.739052 9.314756 8.840802 0.963107 0.000000 2.102497 3.127245 2.380819 2.940180 0.965725 1.695289 4.666105 5.810153 4.829925 5.507145 5.347888 5.408985 2.924986 3.590878 5.217973 3.559516 5.545854 6.382855 5.134884 4.307703 4.959086 5.514347 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:-.0611,-.4555,-.2945;-.2356,-.1743,1.071;-1.0097,-1.3688,-.7456;-.0874,.7333,-1.0268;1.2967,-1.1097,-.4633;2.1692,-.4914,-.5815;-1.8226,.3844,1.5752;-4.3154,-2.0219,.4233;-1.5393,2.0481,-.9791;6.1874,-.1332,.7809;-2.7455,.6543,1.3653;-2.6717,1.3893,.6457;3.3035,.2442,-.7528;4.0362,.2429,-.0872;-3.2074,-.1713,.9501;3.2553,1.1106,-1.1698;-2.3665,2.2671,-.5228;-2.5757,3.1968,-.6591;-3.6574,-1.3611,.1826;-2.9435,-1.7835,-.3168;5.309,.2053,.9857;5.3126,.4553,1.9158;1.297,-1.8602,-1.0711; 1.4580125 0.3652499 0.3431465 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= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902070454888 -783.902070455 1 7.815325844236e+02 -3.165550684018e+03 9.407198201699e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT32.299S Wed Jun 28 08:52:01 2023 -24.79331 -24.79081 -24.78833 -19.34012 -19.32516 -19.29361 -19.29215 -19.28854 -19.27968 -7.01527 -1.35140 -1.30785 -1.30474 -1.24629 -1.22189 -1.18272 -1.17926 -1.17822 -1.16388 -0.75159 -0.74901 -0.74275 -0.73384 -0.70740 -0.70720 -0.70610 -0.68966 -0.67876 -0.65434 -0.64525 -0.60350 -0.59083 -0.56835 -0.56318 -0.55845 -0.55355 -0.54490 -0.53802 -0.53254 -0.52676 -0.51512 -0.50837 -0.49010 -0.48775 -0.48448 -0.47139 -0.13535 -0.11999 -0.10601 -0.09763 -0.07468 -0.07162 -0.03976 -0.03318 -0.03054 -0.01646 -0.00481 -0.00247 0.00411 0.01277 0.01416 0.02073 0.02797 0.03696 0.04162 0.04298 0.05178 0.05754 0.06697 0.06927 0.07449 0.07888 0.08129 0.08862 0.10047 0.11095 0.11538 0.11706 0.12250 0.12560 0.13877 0.14131 0.14897 0.15448 0.16156 0.16465 0.17350 0.18124 0.19097 0.19774 0.21631 0.21878 0.23124 0.23452 0.24687 0.25186 0.29019 0.29582 0.32963 0.34163 0.35251 0.35705 0.36321 0.36699 0.37328 0.38002 0.39266 0.39823 0.40500 0.41780 0.43459 0.44110 0.44885 0.46189 0.46804 0.48387 0.49486 0.50515 0.52185 0.62589 0.75879 0.76530 0.78813 0.79890 0.81521 0.82395 0.82741 0.83432 0.85036 0.86012 0.86862 0.87338 0.88890 0.89235 0.89883 0.90666 0.91373 0.93099 0.95592 1.00992 1.05976 1.08723 1.11342 1.11668 1.13145 1.13811 1.14594 1.14979 1.18355 1.19669 1.20433 1.21770 1.23300 1.24153 1.25825 1.26832 1.27432 1.28918 1.29202 1.30462 1.30957 1.31565 1.33801 1.35619 1.36438 1.36911 1.38947 1.39709 1.40585 1.42077 1.42646 1.47369 1.48616 1.49596 1.54521 1.56707 1.57675 1.59733 1.66858 1.71521 1.72483 1.72977 1.79046 1.79750 1.84108 1.85515 1.87162 1.87885 1.89632 1.92201 1.93764 1.96154 1.99848 2.02281 2.08891 2.09857 2.10765 2.13046 2.14212 2.18716 2.20183 2.21327 2.25168 2.26457 2.32366 2.33666 2.34785 2.42641 2.45443 2.50523 2.52183 2.54716 2.58632 2.60281 2.67464 2.71071 2.92250 2.96763 2.98016 2.98365 2.98691 2.99351 3.01175 3.03150 3.06988 3.07926 3.09167 3.12585 3.13881 3.16482 3.18953 3.19453 3.31259 3.44867 3.54359 3.55748 3.56874 3.57896 3.60992 3.63016 3.65122 3.65645 3.66226 3.67156 3.68370 3.69268 3.70535 3.71809 3.72671 3.75228 3.75785 3.76318 3.77499 3.82623 3.84288 3.95302 4.10157 4.11824 4.23818 4.50017 4.52245 4.78623 4.79157 4.80054 4.81887 4.88120 4.94223 5.13950 5.14415 5.20781 5.22174 5.33310 5.47822 5.48074 5.49824 5.52218 5.54095 5.64061 5.73955 6.15779 6.16287 6.24349 6.25884 6.32701 6.34357 6.41528 6.47141 6.47692 14.39498 49.69968 49.70657 49.74148 49.74184 49.74768 49.77954 66.68288 66.69702 66.70177 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 1.052328 -0.379539 -0.461578 -0.415174 -0.763384 0.619892 0.343924 0.342985 0.336446 0.314068 -0.471494 0.459910 -0.728977 0.503673 0.468811 0.310610 -0.635534 0.345064 -0.617502 0.337442 -0.627041 0.316433 0.348635 1.00000 2.9250 0.7339 0.7020 3.0963 21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609 43.4258 -12.6836 -30.7422 3.4723 3.7020 -1.0609 218.4786 24.2827 9.1430 -50.6752 -20.9176 74.4826 28.7401 4.1208 -19.1067 14.1306 -398.9651 -276.3453 -273.1682 171.6051 325.1505 -53.8907 -32.1364 60.3764 3.3396 -322.2140 -360.3949 -112.5063 -26.7363 -1.9854 21.7729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020705 RMSD=1.986e-09 Dipole=-1.1760544,0.0446154,-0.3143521 Quadrupole=31.5065437,-8.7361486,-22.770395,5.6865289,3.885403,0.7399235 PG=C01 [X(B1F3H13O6)] 0 0.1401209006 -0.3800968521 0.404116568 0 0.2979422582 -0.1422243704 -0.9716469681 0 1.2332492376 -1.0665539842 0.9248776338 0 -0.0855198004 0.8278385046 1.0675770249 0 -1.0702163849 -1.276030908 0.5838502302 0 -2.048882485 -0.8338453274 0.6497179564 0 1.7615547739 0.6871733398 -1.4763009774 0 4.6363364932 -1.1248073625 -0.1409073124 0 1.0860095629 2.3955419972 0.9727283128 0 -6.0179792265 -1.3355686927 -0.8080179126 0 2.6082313694 1.1419817076 -1.2644785068 0 2.3724149627 1.8852776888 -0.5897068314 0 -3.3084026552 -0.3248667796 0.7568158949 0 -4.0068604422 -0.503417283 0.078425146 0 3.2082208192 0.4448706771 -0.7939707083 0 -3.4409052707 0.5550224134 1.1244439165 0 1.8686099267 2.7469757816 0.5205907546 0 1.8901846088 3.7054572846 0.6075226146 0 3.8562736516 -0.5928722199 0.0488572731 0 3.2226651414 -1.119247722 0.5578311728 0 -5.2156682317 -0.8439259459 -1.0148934946 0 -5.23963227 -0.6484623675 -1.9576528618 0 -0.9438724838 -1.9793612836 1.2334570877 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5838;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; 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/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4161044641 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) -0.0198954941 0.000000 1.405068 0.000000 1.391885 2.307811 0.000000 1.396496 2.290524 2.312626 0.000000 1.516548 2.361556 2.337977 2.372738 0.000000 2.248987 2.935089 3.301856 2.605877 1.075943 0.000000 2.702607 1.756342 3.019988 3.146869 4.014638 4.620918 0.000000 4.589945 4.525181 3.566552 5.250637 5.754380 6.738093 3.651153 0.000000 2.987004 3.292705 3.465556 1.959380 4.275627 4.512297 3.061475 5.122291 0.000000 6.348574 6.429752 7.460269 6.587280 5.140156 4.257987 8.065931 10.677261 8.219422 0.000000 3.345520 2.659393 3.400219 3.576795 4.774315 5.408951 0.984165 3.242523 2.982225 8.986552 0.000000 3.332078 2.925761 3.507845 3.147413 4.819006 5.336448 1.610793 3.793069 2.087202 8.990007 1.031220 0.000000 3.466953 4.003332 4.604883 3.436899 2.438054 1.362689 5.631652 8.035216 5.172823 3.288165 6.422136 6.242560 0.000000 4.161579 4.445721 5.337823 4.257649 3.078354 2.066213 6.091740 8.668280 5.927990 2.350076 6.947674 6.844517 0.989918 0.000000 3.395471 2.974218 3.023137 3.802729 4.812995 5.599686 1.617754 2.220337 3.380847 9.396432 1.033116 1.677816 6.742686 7.329237 0.000000 3.770553 4.342664 4.951470 3.366938 3.043873 2.022881 5.817811 8.346543 4.889119 3.734977 6.530201 6.205045 0.962763 1.592091 6.921223 0.000000 3.574888 3.611267 3.887176 2.793010 4.982498 5.309021 2.870858 4.805059 0.969741 8.979458 2.511875 1.493018 6.024407 6.729169 2.970239 5.775833 0.000000 4.449253 4.453500 4.827460 3.520760 5.794804 6.010266 3.670001 5.606510 1.579858 9.484448 3.254441 2.231358 6.579598 7.264276 3.785872 6.213933 0.962657 0.000000 3.739154 3.729106 2.805716 4.312070 5.002322 5.940536 2.890064 0.963049 4.178339 9.939150 2.508422 2.958180 7.204555 7.863699 1.485679 7.464809 3.915089 4.759543 0.000000 3.173650 3.442075 2.023679 3.872347 4.295822 5.280067 3.087992 1.576938 4.134148 9.343546 2.968417 3.326701 6.582210 7.271528 2.067376 6.894012 4.096649 5.005572 0.968290 0.000000 5.559964 5.558251 6.738012 5.783589 4.464019 3.577648 7.158128 9.894683 7.359072 0.963438 8.075861 8.075168 2.654438 1.665085 8.524770 3.111849 8.089455 8.591989 9.137545 8.588058 0.000000 5.881473 5.647408 7.098026 6.156002 4.923120 4.124759 7.143685 10.052971 7.607026 1.549064 8.079303 8.138451 3.347044 2.384613 8.597427 3.766048 8.258196 8.739052 9.314756 8.840802 0.963107 0.000000 2.102497 3.127245 2.380819 2.940180 0.965725 1.695289 4.666105 5.810153 4.829925 5.507145 5.347888 5.408985 2.924986 3.590878 5.217973 3.559516 5.545854 6.382855 5.134884 4.307703 4.959086 5.514347 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:-.0611,-.4555,-.2945;-.2356,-.1743,1.071;-1.0097,-1.3688,-.7456;-.0874,.7333,-1.0268;1.2967,-1.1097,-.4633;2.1692,-.4914,-.5815;-1.8226,.3844,1.5752;-4.3154,-2.0219,.4233;-1.5393,2.0481,-.9791;6.1874,-.1332,.7809;-2.7455,.6543,1.3653;-2.6717,1.3893,.6457;3.3035,.2442,-.7528;4.0362,.2429,-.0872;-3.2074,-.1713,.9501;3.2553,1.1106,-1.1698;-2.3665,2.2671,-.5228;-2.5757,3.1968,-.6591;-3.6574,-1.3611,.1826;-2.9435,-1.7835,-.3168;5.309,.2053,.9857;5.3126,.4553,1.9158;1.297,-1.8602,-1.0711; 1.4580125 0.3652499 0.3431465 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= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902070454887 -783.902070455 1 7.815325844236e+02 -3.165550684018e+03 9.407198201699e+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. PT846.100S Wed Jun 28 08:54:02 2023 -24.79331 -24.79081 -24.78833 -19.34012 -19.32516 -19.29361 -19.29215 -19.28854 -19.27968 -7.01527 -1.35140 -1.30785 -1.30474 -1.24629 -1.22189 -1.18272 -1.17926 -1.17822 -1.16388 -0.75159 -0.74901 -0.74275 -0.73384 -0.70740 -0.70720 -0.70610 -0.68966 -0.67876 -0.65434 -0.64525 -0.60350 -0.59083 -0.56835 -0.56318 -0.55845 -0.55355 -0.54490 -0.53802 -0.53254 -0.52676 -0.51512 -0.50837 -0.49010 -0.48775 -0.48448 -0.47139 -0.13535 -0.11999 -0.10601 -0.09763 -0.07468 -0.07162 -0.03976 -0.03318 -0.03054 -0.01646 -0.00481 -0.00247 0.00411 0.01277 0.01416 0.02073 0.02797 0.03696 0.04162 0.04298 0.05178 0.05754 0.06697 0.06927 0.07449 0.07888 0.08129 0.08862 0.10047 0.11095 0.11538 0.11706 0.12250 0.12560 0.13877 0.14131 0.14897 0.15448 0.16156 0.16465 0.17350 0.18124 0.19097 0.19774 0.21631 0.21878 0.23124 0.23452 0.24687 0.25186 0.29019 0.29582 0.32963 0.34163 0.35251 0.35705 0.36321 0.36699 0.37328 0.38002 0.39266 0.39823 0.40500 0.41780 0.43459 0.44110 0.44885 0.46189 0.46804 0.48387 0.49486 0.50515 0.52185 0.62589 0.75879 0.76530 0.78813 0.79890 0.81521 0.82395 0.82741 0.83432 0.85036 0.86012 0.86862 0.87338 0.88890 0.89235 0.89883 0.90666 0.91373 0.93099 0.95592 1.00992 1.05976 1.08723 1.11342 1.11668 1.13145 1.13811 1.14594 1.14979 1.18355 1.19669 1.20433 1.21770 1.23300 1.24153 1.25825 1.26832 1.27432 1.28918 1.29202 1.30462 1.30957 1.31565 1.33801 1.35619 1.36438 1.36911 1.38947 1.39709 1.40585 1.42077 1.42646 1.47369 1.48616 1.49596 1.54521 1.56707 1.57675 1.59733 1.66858 1.71521 1.72483 1.72977 1.79046 1.79750 1.84108 1.85515 1.87162 1.87885 1.89632 1.92201 1.93764 1.96154 1.99848 2.02281 2.08891 2.09857 2.10765 2.13046 2.14212 2.18716 2.20183 2.21327 2.25168 2.26457 2.32366 2.33666 2.34785 2.42641 2.45443 2.50523 2.52183 2.54716 2.58632 2.60281 2.67464 2.71071 2.92250 2.96763 2.98016 2.98365 2.98691 2.99351 3.01175 3.03150 3.06988 3.07926 3.09167 3.12585 3.13881 3.16482 3.18953 3.19453 3.31259 3.44867 3.54359 3.55748 3.56874 3.57896 3.60992 3.63016 3.65122 3.65645 3.66226 3.67156 3.68370 3.69268 3.70535 3.71809 3.72671 3.75228 3.75785 3.76318 3.77499 3.82623 3.84288 3.95302 4.10157 4.11824 4.23818 4.50017 4.52245 4.78623 4.79157 4.80054 4.81887 4.88120 4.94223 5.13950 5.14415 5.20781 5.22174 5.33310 5.47822 5.48074 5.49824 5.52218 5.54095 5.64061 5.73955 6.15779 6.16287 6.24349 6.25884 6.32701 6.34357 6.41528 6.47141 6.47692 14.39498 49.69968 49.70657 49.74148 49.74184 49.74768 49.77954 66.68288 66.69702 66.70177 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 1.052328 -0.379539 -0.461578 -0.415174 -0.763384 0.619892 0.343924 0.342985 0.336446 0.314068 -0.471494 0.459910 -0.728977 0.503673 0.468811 0.310610 -0.635534 0.345064 -0.617502 0.337442 -0.627041 0.316433 0.348635 1.00000 2.9250 0.7339 0.7020 3.0963 21.4258 -34.6836 -52.7422 3.4723 3.7020 -1.0609 43.4258 -12.6836 -30.7422 3.4723 3.7020 -1.0609 218.4786 24.2827 9.1430 -50.6752 -20.9176 74.4826 28.7401 4.1208 -19.1067 14.1306 -398.9651 -276.3453 -273.1682 171.6051 325.1505 -53.8907 -32.1364 60.3764 3.3396 -322.2140 -360.3949 -112.5063 -26.7363 -1.9854 21.7729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020705 RMSD=1.986e-09 Dipole=-1.1760544,0.0446154,-0.3143521 Quadrupole=31.5065437,-8.7361486,-22.770395,5.6865289,3.885403,0.7399235 PG=C01 [X(B1F3H13O6)] 0 0.1401209006 -0.3800968521 0.404116568 0 0.2979422582 -0.1422243704 -0.9716469681 0 1.2332492376 -1.0665539842 0.9248776338 0 -0.0855198004 0.8278385046 1.0675770249 0 -1.0702163849 -1.276030908 0.5838502302 0 -2.048882485 -0.8338453274 0.6497179564 0 1.7615547739 0.6871733398 -1.4763009774 0 4.6363364932 -1.1248073625 -0.1409073124 0 1.0860095629 2.3955419972 0.9727283128 0 -6.0179792265 -1.3355686927 -0.8080179126 0 2.6082313694 1.1419817076 -1.2644785068 0 2.3724149627 1.8852776888 -0.5897068314 0 -3.3084026552 -0.3248667796 0.7568158949 0 -4.0068604422 -0.503417283 0.078425146 0 3.2082208192 0.4448706771 -0.7939707083 0 -3.4409052707 0.5550224134 1.1244439165 0 1.8686099267 2.7469757816 0.5205907546 0 1.8901846088 3.7054572846 0.6075226146 0 3.8562736516 -0.5928722199 0.0488572731 0 3.2226651414 -1.119247722 0.5578311728 0 -5.2156682317 -0.8439259459 -1.0148934946 0 -5.23963227 -0.6484623675 -1.9576528618 0 -0.9438724838 -1.9793612836 1.2334570877 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:.1401,-.3801,.4041;.2979,-.1422,-.9716;1.2332,-1.0666,.9249;-.0855,.8278,1.0676;-1.0702,-1.276,.5838;-2.0489,-.8338,.6497;1.7616,.6872,-1.4763;4.6363,-1.1248,-.1409;1.086,2.3955,.9727;-6.018,-1.3356,-.808;2.6082,1.142,-1.2645;2.3724,1.8853,-.5897;-3.3084,-.3249,.7568;-4.0069,-.5034,.0784;3.2082,.4449,-.794;-3.4409,.555,1.1244;1.8686,2.747,.5206;1.8902,3.7055,.6075;3.8563,-.5929,.0489;3.2227,-1.1192,.5578;-5.2157,-.8439,-1.0149;-5.2396,-.6485,-1.9577;-.9439,-1.9794,1.2335; 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/ CONF41 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 659.4161044641 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) -0.0198954941 0.000000 1.405068 0.000000 1.391885 2.307811 0.000000 1.396496 2.290524 2.312626 0.000000 1.516548 2.361556 2.337977 2.372738 0.000000 2.248987 2.935089 3.301856 2.605877 1.075943 0.000000 2.702607 1.756342 3.019988 3.146869 4.014638 4.620918 0.000000 4.589945 4.525181 3.566552 5.250637 5.754380 6.738093 3.651153 0.000000 2.987004 3.292705 3.465556 1.959380 4.275627 4.512297 3.061475 5.122291 0.000000 6.348574 6.429752 7.460269 6.587280 5.140156 4.257987 8.065931 10.677261 8.219422 0.000000 3.345520 2.659393 3.400219 3.576795 4.774315 5.408951 0.984165 3.242523 2.982225 8.986552 0.000000 3.332078 2.925761 3.507845 3.147413 4.819006 5.336448 1.610793 3.793069 2.087202 8.990007 1.031220 0.000000 3.466953 4.003332 4.604883 3.436899 2.438054 1.362689 5.631652 8.035216 5.172823 3.288165 6.422136 6.242560 0.000000 4.161579 4.445721 5.337823 4.257649 3.078354 2.066213 6.091740 8.668280 5.927990 2.350076 6.947674 6.844517 0.989918 0.000000 3.395471 2.974218 3.023137 3.802729 4.812995 5.599686 1.617754 2.220337 3.380847 9.396432 1.033116 1.677816 6.742686 7.329237 0.000000 3.770553 4.342664 4.951470 3.366938 3.043873 2.022881 5.817811 8.346543 4.889119 3.734977 6.530201 6.205045 0.962763 1.592091 6.921223 0.000000 3.574888 3.611267 3.887176 2.793010 4.982498 5.309021 2.870858 4.805059 0.969741 8.979458 2.511875 1.493018 6.024407 6.729169 2.970239 5.775833 0.000000 4.449253 4.453500 4.827460 3.520760 5.794804 6.010266 3.670001 5.606510 1.579858 9.484448 3.254441 2.231358 6.579598 7.264276 3.785872 6.213933 0.962657 0.000000 3.739154 3.729106 2.805716 4.312070 5.002322 5.940536 2.890064 0.963049 4.178339 9.939150 2.508422 2.958180 7.204555 7.863699 1.485679 7.464809 3.915089 4.759543 0.000000 3.173650 3.442075 2.023679 3.872347 4.295822 5.280067 3.087992 1.576938 4.134148 9.343546 2.968417 3.326701 6.582210 7.271528 2.067376 6.894012 4.096649 5.005572 0.968290 0.000000 5.559964 5.558251 6.738012 5.783589 4.464019 3.577648 7.158128 9.894683 7.359072 0.963438 8.075861 8.075168 2.654438 1.665085 8.524770 3.111849 8.089455 8.591989 9.137545 8.588058 0.000000 5.881473 5.647408 7.098026 6.156002 4.923120 4.124759 7.143685 10.052971 7.607026 1.549064 8.079303 8.138451 3.347044 2.384613 8.597427 3.766048 8.258196 8.739052 9.314756 8.840802 0.963107 0.000000 2.102497 3.127245 2.380819 2.940180 0.965725 1.695289 4.666105 5.810153 4.829925 5.507145 5.347888 5.408985 2.924986 3.590878 5.217973 3.559516 5.545854 6.382855 5.134884 4.307703 4.959086 5.514347 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:-.0611,-.4555,-.2945;-.2356,-.1743,1.071;-1.0097,-1.3688,-.7456;-.0874,.7333,-1.0268;1.2967,-1.1097,-.4633;2.1692,-.4914,-.5815;-1.8226,.3844,1.5752;-4.3154,-2.0219,.4233;-1.5393,2.0481,-.9791;6.1874,-.1332,.7809;-2.7455,.6543,1.3653;-2.6717,1.3893,.6457;3.3035,.2442,-.7528;4.0362,.2429,-.0872;-3.2074,-.1713,.9501;3.2553,1.1106,-1.1698;-2.3665,2.2671,-.5228;-2.5757,3.1968,-.6591;-3.6574,-1.3611,.1826;-2.9435,-1.7835,-.3168;5.309,.2053,.9857;5.3126,.4553,1.9158;1.297,-1.8602,-1.0711; 1.4580125 0.3652499 0.3431465 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.64D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907572028940 -783.925723012725 -0.018150983785 -783.944024967024 -0.018301954299 -783.944227548254 -0.000202581230 -783.944239489394 -0.000011941141 -783.944240421595 -0.000000932201 -783.944240467990 -0.000000046395 -783.944240475864 -0.000000007874 -783.944240475953 -0.000000000089 -783.944240476 9 7.814106266238e+02 -3.165683417691e+03 9.409323416213e+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. PT833.200S Wed Jun 28 08:55:47 2023 -24.79100 -24.78796 -24.78556 -19.33917 -19.32331 -19.29297 -19.29132 -19.28836 -19.27905 -7.00407 -1.34662 -1.30388 -1.30073 -1.24428 -1.21952 -1.18106 -1.17810 -1.17646 -1.16241 -0.74838 -0.74658 -0.74091 -0.73133 -0.70557 -0.70515 -0.70500 -0.68801 -0.67509 -0.65072 -0.64155 -0.60282 -0.58956 -0.56646 -0.56163 -0.55709 -0.55243 -0.54399 -0.53704 -0.53184 -0.52562 -0.51392 -0.50781 -0.49042 -0.48848 -0.48464 -0.47192 -0.13546 -0.11998 -0.10595 -0.09794 -0.07534 -0.07240 -0.04078 -0.03469 -0.03145 -0.01749 -0.00729 -0.00496 0.00324 0.01001 0.01256 0.01962 0.02598 0.03241 0.03845 0.03959 0.04994 0.05621 0.06344 0.06564 0.07198 0.07494 0.07980 0.08358 0.09164 0.10340 0.10698 0.11037 0.11586 0.11871 0.13340 0.13836 0.14319 0.14847 0.15653 0.15812 0.16688 0.17622 0.18575 0.18932 0.19520 0.20582 0.21921 0.22590 0.23551 0.24403 0.25979 0.27663 0.29650 0.29845 0.30857 0.32018 0.33335 0.34285 0.34869 0.35609 0.35790 0.36531 0.37346 0.37807 0.38974 0.39767 0.39922 0.40902 0.41943 0.42576 0.43528 0.45413 0.46533 0.46834 0.48632 0.48868 0.49617 0.50429 0.51667 0.53784 0.54369 0.55686 0.56065 0.57419 0.58138 0.59907 0.61081 0.61361 0.61946 0.64658 0.65899 0.66449 0.68152 0.69337 0.70398 0.71162 0.72228 0.73597 0.74148 0.74780 0.77318 0.78598 0.79154 0.80741 0.82094 0.83711 0.83796 0.84588 0.86052 0.87410 0.88369 0.88550 0.90161 0.90861 0.92559 0.92691 0.92957 0.94861 0.95278 0.96135 0.96936 0.98183 0.98614 1.00394 1.00971 1.01729 1.02149 1.03555 1.04034 1.05639 1.06175 1.06530 1.07153 1.08504 1.09436 1.09984 1.10679 1.11673 1.13193 1.13603 1.15513 1.16502 1.17578 1.17731 1.18850 1.19762 1.20389 1.21325 1.22323 1.22888 1.24097 1.24967 1.26042 1.27130 1.28468 1.28940 1.29367 1.30810 1.32782 1.34858 1.36438 1.36523 1.37486 1.39163 1.39471 1.40784 1.42244 1.43025 1.44614 1.44869 1.45269 1.47523 1.49261 1.50091 1.51149 1.52792 1.53798 1.55990 1.56205 1.58695 1.60793 1.60982 1.64724 1.67622 1.68393 1.68792 1.70316 1.75562 1.78137 1.80909 1.84976 1.87215 1.88113 1.90836 1.97165 2.03177 2.05534 2.09701 2.10858 2.11351 2.13688 2.14765 2.19247 2.19561 2.34835 2.42358 2.45540 2.47124 2.53399 2.55303 2.56768 2.58534 2.60738 2.62174 2.64267 2.65476 2.67061 2.67859 2.70859 2.75572 2.81029 2.83447 2.84452 2.89691 2.90238 2.91448 2.98451 3.00933 3.02745 3.03364 3.03998 3.10491 3.11682 3.12603 3.12995 3.13721 3.16524 3.18404 3.19564 3.19788 3.22093 3.23108 3.23243 3.24823 3.25774 3.26858 3.27651 3.28902 3.29712 3.32406 3.34649 3.36659 3.38141 3.39770 3.40525 3.47329 3.55498 3.62638 3.63306 3.64059 3.65449 3.66662 3.78703 3.80715 3.81079 3.81680 3.85347 3.87412 3.89248 3.90888 3.92117 3.94435 3.97122 3.97768 4.04055 4.06102 4.11048 4.13331 4.14555 4.15386 4.16361 4.19866 4.21236 4.39518 4.42043 4.44345 4.45953 4.49318 4.49907 4.51758 4.52965 4.54545 4.56647 4.58349 4.60013 4.61675 4.62418 4.62766 4.64341 4.65071 4.66506 4.69584 4.74318 4.75456 4.77196 4.78338 4.83116 4.83286 4.84057 4.84873 4.85684 4.89645 4.90828 4.91015 4.92395 4.93087 4.96346 4.98626 4.99333 5.02185 5.03754 5.05763 5.06840 5.08729 5.09104 5.09341 5.09832 5.11807 5.12129 5.13518 5.14005 5.16013 5.18771 5.21388 5.23052 5.23744 5.27908 5.30156 5.30625 5.31655 5.32328 5.32506 5.34464 5.34901 5.37468 5.40889 5.43686 5.43822 5.44223 5.44834 5.48458 5.49138 5.56150 5.60050 5.61955 5.64617 5.64920 5.67459 5.68217 5.72350 5.73182 5.78308 6.04275 6.24893 6.28100 6.32504 6.39260 6.41909 6.44495 6.50330 6.51043 6.51247 6.51436 6.53213 6.54629 6.54716 6.57013 6.62027 6.62507 6.65539 6.66625 6.73886 6.75474 6.77152 6.79435 6.81719 6.85744 6.86870 6.87510 6.88039 6.88747 6.90333 6.90498 6.93583 6.97381 7.02157 7.04137 7.09430 7.21558 7.22078 7.28440 7.32176 7.32908 7.55744 7.88974 7.91163 14.18504 14.19257 14.19975 14.20297 14.21456 14.22034 14.22253 14.24481 14.26150 14.26848 14.27852 14.29137 14.30410 14.31494 14.33147 14.34720 14.35437 14.46538 14.53230 14.54147 14.54449 14.55390 14.59886 14.68019 14.78413 14.80895 14.88794 14.90894 14.91874 14.94923 15.87132 19.20471 19.20919 19.21698 19.22917 19.24290 19.25612 19.27050 19.27339 19.35143 19.36737 19.40220 19.41686 19.47441 19.48623 19.50122 49.81085 49.82881 49.86960 49.87496 49.90015 49.96980 66.84597 66.93207 66.94678 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 1.184719 -0.417819 -0.364938 -0.465669 -0.853208 0.661464 0.336199 0.279116 0.330224 0.253444 -0.562330 0.526778 -0.653759 0.473539 0.539844 0.239346 -0.575259 0.278200 -0.572434 0.334124 -0.498066 0.254274 0.272210 1.00000 2.7692 0.7352 0.7078 2.9513 21.5907 -34.9189 -52.2996 3.0511 3.2972 -0.9471 43.4667 -13.0429 -30.4237 3.0511 3.2972 -0.9471 209.7321 23.8949 9.3674 -49.8102 -19.7651 72.2997 27.5677 4.1761 -18.7083 13.7191 -419.2858 -280.1692 -271.4338 164.6139 309.2015 -54.5961 -31.0601 57.0588 4.0630 -323.6396 -360.7729 -112.5024 -25.5543 -2.4000 20.8364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF41 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9442405 RMSD=6.293e-09 Dipole=-1.1159843,0.0569024,-0.3154709 Quadrupole=31.424148,-8.8862353,-22.5379127,6.0211818,3.5789087,0.6286323 PG=C01 [X(B1F3H13O6)] 0 0.1401209006 -0.3800968521 0.404116568 0 0.2979422582 -0.1422243704 -0.9716469681 0 1.2332492376 -1.0665539842 0.9248776338 0 -0.0855198004 0.8278385046 1.0675770249 0 -1.0702163849 -1.276030908 0.5838502302 0 -2.048882485 -0.8338453274 0.6497179564 0 1.7615547739 0.6871733398 -1.4763009774 0 4.6363364932 -1.1248073625 -0.1409073124 0 1.0860095629 2.3955419972 0.9727283128 0 -6.0179792265 -1.3355686927 -0.8080179126 0 2.6082313694 1.1419817076 -1.2644785068 0 2.3724149627 1.8852776888 -0.5897068314 0 -3.3084026552 -0.3248667796 0.7568158949 0 -4.0068604422 -0.503417283 0.078425146 0 3.2082208192 0.4448706771 -0.7939707083 0 -3.4409052707 0.5550224134 1.1244439165 0 1.8686099267 2.7469757816 0.5205907546 0 1.8901846088 3.7054572846 0.6075226146 0 3.8562736516 -0.5928722199 0.0488572731 0 3.2226651414 -1.119247722 0.5578311728 0 -5.2156682317 -0.8439259459 -1.0148934946 0 -5.23963227 -0.6484623675 -1.9576528618 0 -0.9438724838 -1.9793612836 1.2334570877