Gaussian 16 GINC-C202-12 UVIQOSKI I optimization ES64L-G16RevC.01 24-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 66 66 250 (5D, 7F) def2SVPP 72 72 C1[X(C13H11BrN)] C1[X(C13H11BrN)] UM06 def2SVPP FOpt #UM06/Def2svpp Opt SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=UltraFineGrid POP=None 250.04979999999995 -1 1 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/5631816/uviqoski.TEZXYUEPIq/Gau-2160844.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/5631816/uviqoski.TEZXYUEPIq/" Mem=211Gb NProcShared=64 Chk=I.chk #UM06/Def2svpp Opt SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=U 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=1,72=148,74=-54,75=-5,116=2/1,2,3 4//1 5/5=2,38=5,53=148/2 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=148,74=-54,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 I optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 16 16 17 17 18 18 19 19 21 21 23 2 6 7 3 11 4 12 5 8 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 23 25 26 1.4014 1.4014 1.07 1.4014 1.91 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.07 1.07 1.07 1.47 1.47 1.4014 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.4014 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 15 15 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 7 7 3 11 11 4 12 12 5 8 8 6 9 9 5 10 10 13 14 15 14 15 15 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 11 11 2 2 12 12 2 2 2 4 4 4 3 3 8 8 4 4 9 9 3 13 14 12 12 15 15 18 18 15 15 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 3 11 3 11 5 10 5 10 4 12 4 12 5 8 5 8 13 14 15 13 14 15 6 9 6 9 1 10 1 10 16 16 16 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 0.0002 180.0 -179.9998 0.0 0.0 -180.0 -180.0 0.0 -0.0002 179.9998 180.0 0.0 0.0 -179.9999 -180.0 0.0001 30.0 150.0 -90.0 -150.0 -30.0 90.0 0.0002 -180.0 -179.9999 -0.0001 -0.0002 179.9998 179.9999 0.0 150.0 30.0 -90.0 -90.0 90.0 180.0 0.0001 0.0 -179.9999 180.0 0.0002 0.0 -179.9998 0.0001 -179.9998 179.9999 0.0001 0.0 -179.9999 179.9998 0.0 -0.0001 179.9999 179.9998 -0.0002 0.0001 -180.0 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 267 A 250 A 474 267 1198.9968798131 26 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00969 0.01611 0.01966 0.02007 0.02045 0.02057 0.02063 0.02070 0.02070 0.02070 0.02070 0.02071 0.02072 0.02076 0.02081 0.02089 0.02208 0.02453 0.02762 0.03739 0.06357 0.06653 0.11663 0.13892 0.14736 0.15836 0.15950 0.15981 0.15999 0.16002 0.16004 0.16021 0.16037 0.17827 0.20554 0.21467 0.21826 0.22011 0.22097 0.22369 0.23237 0.24453 0.25291 0.26180 0.29069 0.30623 0.34818 0.36612 0.37042 0.37137 0.37219 0.37230 0.37230 0.37231 0.37249 0.37263 0.37564 0.39658 0.40204 0.41075 0.41286 0.42016 0.42565 0.44135 0.44770 0.45332 0.45358 0.45485 0.46103 0.48420 0.63245 -4.51029137e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63611 2.63330 2.07092 2.64648 3.60309 2.64700 2.84698 2.63300 2.07528 2.63419 2.07141 2.07126 2.12282 2.12360 2.69808 2.51747 2.72293 2.72358 2.63445 2.07358 2.61170 2.07859 2.63969 2.07991 2.66103 2.07883 2.07266 2.08696 2.09238 2.10384 2.13532 2.04446 2.10339 2.03371 2.15243 2.09568 2.13317 2.05869 2.09133 2.09014 2.09449 2.09855 2.08704 2.08978 2.10636 1.88653 1.87125 1.92163 1.81697 1.98121 1.97939 2.01718 2.21163 2.07938 1.99216 2.12884 2.08950 2.06485 2.14596 2.03286 2.10436 2.13148 2.06892 2.08278 2.11920 2.07717 2.08682 2.04872 2.11805 2.11641 -0.00704 3.13986 3.13529 -0.00099 0.00099 -3.14082 -3.14134 0.00003 0.00965 3.09497 -3.13743 -0.05210 -0.00665 3.13355 -3.09391 0.04628 0.78860 2.73797 -1.38446 -2.41117 -0.46180 1.69895 0.00108 -3.14061 -3.13909 0.00241 0.00188 -3.13949 -3.13961 0.00220 3.10165 0.98419 -1.08498 0.00737 -3.13996 3.14062 0.00055 0.00453 -3.13554 -3.14040 0.00381 -0.00385 3.14036 -0.00286 3.14090 3.13723 -0.00220 0.00141 -3.14044 3.14028 -0.00157 0.00009 -3.14047 3.13950 -0.00106 0.00063 3.14119 -3.14070 -0.00014 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00000 -0.00005 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00006 0.00002 0.00002 -0.00000 0.00000 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00004 -0.00006 0.00008 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00006 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00007 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 0.00010 0.00006 0.00001 0.00001 0.00005 0.00005 -0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00008 -0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00009 -0.00005 0.00000 -0.00005 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00018 0.00011 -0.00002 -0.00001 0.00005 0.00006 0.00004 0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00003 2.63611 2.63330 2.07093 2.64647 3.60306 2.64700 2.84699 2.63301 2.07528 2.63419 2.07142 2.07126 2.12282 2.12365 2.69805 2.51746 2.72292 2.72356 2.63445 2.07358 2.61171 2.07859 2.63969 2.07991 2.66101 2.07883 2.07267 2.08696 2.09239 2.10383 2.13531 2.04448 2.10338 2.03372 2.15242 2.09568 2.13317 2.05869 2.09133 2.09013 2.09449 2.09856 2.08704 2.08977 2.10637 1.88649 1.87124 1.92165 1.81695 1.98122 1.97942 2.01717 2.21162 2.07937 1.99218 2.12884 2.08950 2.06484 2.14594 2.03286 2.10438 2.13147 2.06893 2.08279 2.11920 2.07717 2.08682 2.04873 2.11805 2.11640 -0.00704 3.13982 3.13530 -0.00103 0.00101 -3.14083 -3.14133 0.00001 0.00964 3.09501 -3.13739 -0.05202 -0.00665 3.13356 -3.09396 0.04625 0.78855 2.73788 -1.38451 -2.41117 -0.46184 1.69895 0.00111 -3.14063 -3.13907 0.00238 0.00185 -3.13949 -3.13960 0.00225 3.10161 0.98417 -1.08500 0.00755 -3.13986 3.14060 0.00054 0.00458 -3.13549 -3.14036 0.00384 -0.00388 3.14033 -0.00291 3.14088 3.13718 -0.00222 0.00141 -3.14043 3.14029 -0.00155 0.00011 -3.14049 3.13949 -0.00111 0.00064 3.14123 -3.14071 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000306 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.411573e-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 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 16 16 17 17 18 18 19 19 21 21 23 2 6 7 3 11 4 12 5 8 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 23 25 26 1.395 1.3935 1.0959 1.4005 1.9067 1.4007 1.5066 1.3933 1.0982 1.394 1.0961 1.0961 1.1233 1.1238 1.4278 1.3322 1.4409 1.4413 1.3941 1.0973 1.3821 1.0999 1.3969 1.1006 1.4082 1.1001 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 15 15 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 7 7 3 11 11 4 12 12 5 8 8 6 9 9 5 10 10 13 14 15 14 15 15 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.574 119.8847 120.5413 122.3446 117.1392 120.5155 116.5231 123.325 120.0735 122.2216 117.954 119.8243 119.7562 120.0057 120.2381 119.5784 119.7358 120.6857 108.0904 107.2148 110.1011 104.1047 113.5148 113.4106 115.576 126.7168 119.1399 114.1425 121.9735 119.7193 118.3071 122.9544 116.4744 120.571 122.1249 118.5406 119.3344 121.4211 119.013 119.5659 117.383 121.3554 121.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 2 2 7 7 1 1 11 11 2 2 12 12 2 2 2 4 4 4 3 3 8 8 4 4 9 9 3 13 14 12 12 15 15 18 18 15 15 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 3 11 3 11 5 10 5 10 4 12 4 12 5 8 5 8 13 14 15 13 14 15 6 9 6 9 1 10 1 10 16 16 16 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 -0.4033 179.901 179.6391 -0.0566 0.0569 -179.9555 -179.9858 0.0017 0.5528 177.329 -179.7615 -2.9853 -0.3809 179.5392 -177.2682 2.6518 45.1833 156.8744 -79.3239 -138.1501 -26.459 97.3427 0.0622 -179.9436 -179.8564 0.1378 0.108 -179.8794 -179.8863 0.1263 177.7117 56.3899 -62.1645 0.4223 -179.9067 179.9445 0.0316 0.2594 -179.6535 -179.9316 0.2184 -0.2207 179.9293 -0.1639 179.9602 179.7502 -0.1258 0.0809 -179.9341 179.9249 -0.09 0.0051 -179.9357 179.8801 -0.0607 0.0362 179.9771 -179.9487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 2.471400 0.000000 2.879010 1.910000 2.879009 4.191645 4.712800 4.191645 2.981509 5.025632 5.782800 5.025632 0.000000 3.838989 2.548270 1.540000 2.548270 3.838989 4.342800 4.693509 2.736837 4.693509 5.412800 3.142778 0.000000 4.044769 2.667646 2.148263 3.370097 4.538874 4.806525 4.734327 3.686685 5.467480 5.856999 2.632156 1.070000 0.000000 4.538874 3.370097 2.148263 2.667646 4.044769 4.806525 5.467480 2.472279 4.734327 5.856999 4.117028 1.070000 1.747303 0.000000 4.524155 3.294004 2.457987 3.294004 4.524156 5.027598 5.318220 3.364932 5.318222 6.063318 3.646634 1.470000 2.086720 2.086720 0.000000 5.709720 4.402652 3.784124 4.740615 5.974195 6.383943 6.372682 4.769806 6.786791 7.415560 4.155929 2.546115 2.641228 3.033233 1.470000 0.000000 5.887238 4.618390 4.415565 5.567313 6.657705 6.793918 6.340541 5.808603 7.566223 7.776825 3.828893 3.396573 3.161545 4.117414 2.486942 1.401400 0.000000 6.935190 5.617805 4.798070 5.569591 6.896193 7.489708 7.665500 5.352111 7.603203 8.536163 5.446039 3.396573 3.527611 3.472140 2.486942 1.401400 2.427296 0.000000 7.225939 5.954167 5.777258 6.932780 8.051431 8.179298 7.612009 7.114965 8.954500 9.156584 4.943348 4.652389 4.299140 5.249852 3.772644 2.427296 1.401400 2.802800 0.000000 5.193453 4.021998 4.122746 5.349122 6.277628 6.211926 5.521714 5.777848 7.240279 7.139644 3.057141 3.438277 3.156636 4.349360 2.693766 2.146700 1.070000 3.396345 2.146700 0.000000 8.102560 6.758869 6.074617 6.934609 8.249726 8.765803 8.746434 6.747441 8.985769 9.809694 6.279777 4.652389 4.575071 4.760631 3.772644 2.427296 2.802800 1.401400 2.427296 3.872800 0.000000 7.118210 5.849588 4.817898 5.353303 6.716331 7.490970 7.950835 4.939513 7.308277 8.533429 5.983063 3.438279 3.779240 3.206303 2.693766 2.146700 3.396345 1.070000 3.872800 4.280590 2.146700 0.000000 8.228617 6.901340 6.486801 7.523985 8.757398 9.068732 8.723044 7.517764 9.588078 10.085563 6.068301 5.167082 4.893931 5.515089 4.272800 2.802800 2.427296 2.427296 1.401400 3.396345 1.401400 3.396345 0.000000 7.611171 6.409520 6.440018 7.662487 8.692624 8.670052 7.859681 7.947127 9.636838 9.600911 5.156235 5.444948 4.993173 6.133849 4.631321 3.396345 2.146700 3.872800 1.070000 2.471400 3.396345 4.942800 2.146700 0.000000 9.034759 7.689159 6.905718 7.665407 9.014555 9.627897 9.721165 7.360169 9.688030 10.678126 7.282699 5.444950 5.408335 5.384010 4.631321 3.396345 3.872800 2.146700 3.396345 4.942800 1.070000 2.471400 2.146700 4.280590 0.000000 9.233493 7.909191 7.537890 8.589901 9.822856 10.110588 9.684031 8.576195 10.657710 11.122114 6.959351 6.209696 5.880022 6.531419 5.342800 3.872800 3.396345 3.396345 2.146700 4.280590 2.146700 4.280590 1.070000 2.471400 2.471400 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8712879 0.2667884 0.2116113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394970 0.000000 2.449002 1.400457 0.000000 2.773323 2.382295 1.400733 0.000000 2.408848 2.770043 2.446356 1.393325 0.000000 1.393482 2.409670 2.832136 2.410885 1.393955 0.000000 1.095883 2.161086 3.433447 3.869105 3.407391 2.166741 0.000000 3.871506 3.376153 2.147146 1.098188 2.160873 3.406175 4.967272 0.000000 3.405546 3.866128 3.432526 2.161117 1.096143 2.164163 4.318576 2.487669 0.000000 2.158303 3.403076 3.928175 3.409850 2.168844 1.096062 2.494026 4.318304 2.505323 0.000000 2.829814 1.906672 2.882428 4.165444 4.675678 4.144567 2.908200 5.028891 5.771803 4.986874 0.000000 3.845120 2.559151 1.506556 2.519272 3.815906 4.337448 4.719187 2.691745 4.679987 5.433441 3.220119 0.000000 4.118684 2.763603 2.140711 3.328319 4.519607 4.836971 4.838768 3.603976 5.446354 5.913347 2.858046 1.123347 0.000000 4.560658 3.411202 2.129474 2.597851 3.980034 4.786703 5.523537 2.330013 4.653733 5.860443 4.266449 1.123763 1.772010 0.000000 4.439618 3.200000 2.405558 3.311800 4.518452 4.982539 5.225161 3.425704 5.347922 6.041834 3.551430 1.427760 2.140152 2.139230 0.000000 5.716482 4.418550 3.632723 4.515886 5.789826 6.301992 6.452123 4.444271 6.571773 7.368044 4.410344 2.335695 2.672536 2.711012 1.332185 0.000000 6.535175 5.171982 4.309196 5.186009 6.544002 7.126723 7.281787 4.985866 7.300125 8.219937 5.040591 2.813180 2.749602 2.822372 2.479157 1.440915 0.000000 6.652933 5.442942 4.795209 5.605805 6.784876 7.246315 7.308533 5.527549 7.525872 8.261067 5.286718 3.675617 4.047333 4.075078 2.392035 1.441259 2.419145 0.000000 7.893976 6.523453 5.699350 6.551676 7.915179 8.509841 8.602469 6.282128 8.641600 9.601068 6.215814 4.206680 4.074498 4.149326 3.730786 2.479340 1.394093 2.771790 0.000000 6.265125 4.913083 4.001878 4.850161 6.213493 6.821089 7.038701 4.640117 6.960588 7.914576 4.886192 2.526976 2.240236 2.325211 2.783732 2.201805 1.097289 3.431021 2.144369 0.000000 7.983095 6.731538 6.065406 6.878632 8.105636 8.601019 8.617154 6.709736 8.823195 9.627247 6.409987 4.816452 5.030494 5.073267 3.670572 2.480797 2.786729 1.382051 2.396563 3.883331 0.000000 6.423022 5.354337 4.838585 5.571057 6.602996 6.982749 7.028228 5.585633 7.323458 7.929942 5.281356 4.006324 4.526787 4.534861 2.586513 2.168074 3.412154 1.099941 3.871710 4.340902 2.160156 0.000000 8.567139 7.232751 6.481867 7.321512 8.640224 9.199264 9.231850 7.069346 9.357090 10.267861 6.847994 5.065419 5.075173 5.137301 4.230167 2.900170 2.442498 2.433537 1.396863 3.417502 1.408154 3.431580 0.000000 8.578059 7.198404 6.354935 7.183576 8.563469 9.187002 9.288277 6.864561 9.268698 10.283059 6.858220 4.850157 4.566763 4.649545 4.622973 3.462789 2.149677 3.872372 1.100640 2.440290 3.399893 4.972265 2.160796 0.000000 8.725466 7.535630 6.938655 7.714877 8.879003 9.338988 9.312783 7.558876 9.572451 10.327374 7.172644 5.782357 6.044239 6.080289 4.535345 3.464495 3.886729 2.143590 3.399030 4.983396 1.100067 2.475074 2.172956 4.316832 0.000000 9.652879 8.312430 7.569498 8.399368 9.725920 10.295402 10.300372 8.111188 10.426857 11.364580 7.852160 6.138665 6.097644 6.162654 5.326763 3.996976 3.438173 3.429249 2.179137 4.318262 2.188349 4.339906 1.096806 2.506896 2.520209 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344221 0.2432929 0.2053345 -0.0000 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 6 6 6 6 6 6 1 1 1 1 35 6 1 1 7 6 6 6 6 1 6 1 6 1 1 1 0.011647364 0.013311608 -0.004474861 -0.009449812 0.012436429 0.003120195 0.030544350 -0.006803028 -0.013676603 -0.019115109 -0.024064597 0.009558358 0.011421011 -0.020729344 0.000866519 0.024681695 0.001800665 -0.006601474 -0.009396370 -0.016311542 0.004269259 0.011341710 0.015063344 -0.005743161 -0.009502962 0.016636711 0.000284012 -0.018090329 -0.000406842 0.004788921 -0.007550218 -0.000016739 0.002040383 0.010016496 0.007970201 0.065164655 0.000889449 -0.024154145 -0.021077278 -0.002055309 0.022387553 -0.031038240 0.032062985 -0.017621184 0.008516134 -0.086931567 0.032405837 -0.021212784 0.034234962 -0.002760263 -0.002649391 0.022462354 -0.024308121 0.008242845 -0.004928328 0.024596071 -0.007748911 -0.017518287 -0.006858603 0.004743429 -0.022205411 -0.009524513 0.008919036 -0.004839936 0.017790336 -0.007061517 -0.014962198 0.007137573 -0.001033928 0.002396050 -0.019011411 0.007407787 0.016924126 0.009623527 -0.006526260 0.017923283 -0.008589524 0.000922874 0.086931567 0.019250583 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 7 -3129.73878160 -0.0000 PT18042.200S 2024-01-24T19:10:19.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -3129.7387816 0. 0. 0. 6.118E-9 7.709E-6 C01 [X(C13H11Br1N1)] 3.8487024 -0.2788455 0.2587203 0.000006535 -0.000012638 -0.000007212 -0.000004751 -0.000014148 -0.000000785 -0.000005717 0.000002953 -0.000001783 0.000008175 -0.000002991 0.000003391 -0.000013967 -0.000004265 0.000005889 0.000006026 -0.000001569 -0.000005938 -0.000005684 -0.000014588 -0.000005825 0.000001070 0.000007499 0.000002594 -0.000000613 0.000004283 0.000003022 -0.000006141 -0.000009485 0.000000273 0.000001811 -0.000007231 -0.000013539 0.000014576 0.000003866 0.000022798 -0.000001365 0.000000550 -0.000008565 0.000004468 0.000006790 -0.000017497 -0.000002498 0.000001310 -0.000004829 0.000010090 -0.000010060 0.000005413 -0.000001564 0.000016098 0.000000245 -0.000014649 -0.000000321 0.000004368 0.000002304 0.000004416 0.000000852 0.000005575 0.000008559 -0.000006717 0.000003208 -0.000005783 0.000001056 -0.000006396 -0.000003458 0.000009209 -0.000007692 0.000014208 0.000003991 0.000005482 0.000010677 -0.000005757 -0.000002893 -0.000000837 0.000010412 0.000004611 0.000006164 0.000004933 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C13H11BrN)] UM06 def2SVPP Stability #UM06/Def2svpp Stable SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=UltraFineGrid POP=NONE #SCF=Tight 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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=I.chk #UM06/Def2svpp Stable SCRF=(PCM,solvent=n,n-dimethylformamide) Integra 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=148,74=-54,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 I wavefunction stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "I.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 267 A 250 A 250 474 267 66 66 1186.4568107911 26 26 26 1.00e+00 60 F 0.000000 1.394970 0.000000 2.449002 1.400457 0.000000 2.773323 2.382295 1.400733 0.000000 2.408848 2.770043 2.446356 1.393325 0.000000 1.393482 2.409670 2.832136 2.410885 1.393955 0.000000 1.095883 2.161086 3.433447 3.869105 3.407391 2.166741 0.000000 3.871506 3.376153 2.147146 1.098188 2.160873 3.406175 4.967272 0.000000 3.405546 3.866128 3.432526 2.161117 1.096143 2.164163 4.318576 2.487669 0.000000 2.158303 3.403076 3.928175 3.409850 2.168844 1.096062 2.494026 4.318304 2.505323 0.000000 2.829814 1.906672 2.882428 4.165444 4.675678 4.144567 2.908200 5.028891 5.771803 4.986874 0.000000 3.845120 2.559151 1.506556 2.519272 3.815906 4.337448 4.719187 2.691745 4.679987 5.433441 3.220119 0.000000 4.118684 2.763603 2.140711 3.328319 4.519607 4.836971 4.838768 3.603976 5.446354 5.913347 2.858046 1.123347 0.000000 4.560658 3.411202 2.129474 2.597851 3.980034 4.786703 5.523537 2.330013 4.653733 5.860443 4.266449 1.123763 1.772010 0.000000 4.439618 3.200000 2.405558 3.311800 4.518452 4.982539 5.225161 3.425704 5.347922 6.041834 3.551430 1.427760 2.140152 2.139230 0.000000 5.716482 4.418550 3.632723 4.515886 5.789826 6.301992 6.452123 4.444271 6.571773 7.368044 4.410344 2.335695 2.672536 2.711012 1.332185 0.000000 6.535175 5.171982 4.309196 5.186009 6.544002 7.126723 7.281787 4.985866 7.300125 8.219937 5.040591 2.813180 2.749602 2.822372 2.479157 1.440915 0.000000 6.652933 5.442942 4.795209 5.605805 6.784876 7.246315 7.308533 5.527549 7.525872 8.261067 5.286718 3.675617 4.047333 4.075078 2.392035 1.441259 2.419145 0.000000 7.893976 6.523453 5.699350 6.551676 7.915179 8.509841 8.602469 6.282128 8.641600 9.601068 6.215814 4.206680 4.074498 4.149326 3.730786 2.479340 1.394093 2.771790 0.000000 6.265125 4.913083 4.001878 4.850161 6.213493 6.821089 7.038701 4.640117 6.960588 7.914576 4.886192 2.526976 2.240236 2.325211 2.783732 2.201805 1.097289 3.431021 2.144369 0.000000 7.983095 6.731538 6.065406 6.878632 8.105636 8.601019 8.617154 6.709736 8.823195 9.627247 6.409987 4.816452 5.030494 5.073267 3.670572 2.480797 2.786729 1.382051 2.396563 3.883331 0.000000 6.423022 5.354337 4.838585 5.571057 6.602996 6.982749 7.028228 5.585633 7.323458 7.929942 5.281356 4.006324 4.526787 4.534861 2.586513 2.168074 3.412154 1.099941 3.871710 4.340902 2.160156 0.000000 8.567139 7.232751 6.481867 7.321512 8.640224 9.199264 9.231850 7.069346 9.357090 10.267861 6.847994 5.065419 5.075173 5.137301 4.230167 2.900170 2.442498 2.433537 1.396863 3.417502 1.408154 3.431580 0.000000 8.578059 7.198404 6.354935 7.183576 8.563469 9.187002 9.288277 6.864561 9.268698 10.283059 6.858220 4.850157 4.566763 4.649545 4.622973 3.462789 2.149677 3.872372 1.100640 2.440290 3.399893 4.972265 2.160796 0.000000 8.725466 7.535630 6.938655 7.714877 8.879003 9.338988 9.312783 7.558876 9.572451 10.327374 7.172644 5.782357 6.044239 6.080289 4.535345 3.464495 3.886729 2.143590 3.399030 4.983396 1.100067 2.475074 2.172956 4.316832 0.000000 9.652879 8.312430 7.569498 8.399368 9.725920 10.295402 10.300372 8.111188 10.426857 11.364580 7.852160 6.138665 6.097644 6.162654 5.326763 3.996976 3.438173 3.429249 2.179137 4.318262 2.188349 4.339906 1.096806 2.506896 2.520209 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344221 0.2432929 0.2053345 1 -3129.73878160 0.0000 PT3460.700S 2024-01-24T19:11:18.000 GINC-C202-12 UVIQOSKI 2024-01-24T00:00:00.000 0 I wavefunction stability -1 1 Version=ES64L-G16RevC.01 HF=-3129.7387816 S2=0. S2-1=0. S2A=0. RMSD=4.159e-09 PG=C01 [X(C13H11Br1N1)] 0 -3.3433080808 1.712821605 1.1633682471 0 -2.0577969435 1.2025685616 0.981586374 0 -1.2191282523 1.6356684786 -0.0529852445 0 -1.731833043 2.6257798626 -0.9008449551 0 -3.0109259794 3.1537923586 -0.7381248217 0 -3.8221543635 2.6948133299 0.2983879166 0 -3.9677063173 1.3403915178 1.9833574199 0 -1.0909040489 2.9882461669 -1.71561249 0 -3.3759732334 3.9272590805 -1.4237036144 0 -4.8315406545 3.0981196763 0.4392233615 0 -1.4721487435 -0.1361019561 2.2064841856 0 0.1928260673 1.142798454 -0.2351220696 0 0.1911257064 0.0262152228 -0.1120497494 0 0.4629201863 1.2989049543 -1.314716087 0 1.0677948222 1.8144912085 0.6713863244 0 2.3415342418 1.4258591656 0.6357401161 0 2.9106666343 0.416765897 -0.2210299878 0 3.2913624571 2.0520265793 1.5205943021 0 4.2646578481 0.0878965294 -0.175787098 0 2.2696996555 -0.1147652535 -0.9356475989 0 4.6304803931 1.711386464 1.5487324577 0 2.8977411906 2.8297963207 2.1914193758 0 5.1531370394 0.7174410995 0.6991436984 0 4.6392706772 -0.6924651615 -0.8555739402 0 5.2985195947 2.2309300806 2.2515455425 0 6.2164181562 0.4494350677 0.7234126149 Gaussian 16 GINC-C202-12 UVIQOSKI I frequencies and NBO ES64L-G16RevC.01 24-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C13H11BrN)] UM06 def2SVPP Freq #UM06/Def2svpp Freq=NoRaman SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=UltraFineGrid POP=NBORead #SCF=Tight 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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=I.chk #UM06/Def2svpp Freq=NoRaman SCRF=(PCM,solvent=n,n-dimethylformamide) I 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,71=2,72=148,74=-54,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 I frequencies and NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "I.chk" Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 16 16 17 17 18 18 19 19 21 21 23 2 6 7 3 11 4 12 5 8 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 23 25 26 1.395 1.3935 1.0959 1.4005 1.9067 1.4007 1.5066 1.3933 1.0982 1.394 1.0961 1.0961 1.1233 1.1238 1.4278 1.3322 1.4409 1.4413 1.3941 1.0973 1.3821 1.0999 1.3969 1.1006 1.4082 1.1001 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 15 15 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 7 7 3 11 11 4 12 12 5 8 8 6 9 9 5 10 10 13 14 15 14 15 15 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.574 119.8847 120.5413 122.3446 117.1392 120.5155 116.5231 123.325 120.0735 122.2216 117.954 119.8243 119.7562 120.0057 120.2381 119.5784 119.7358 120.6857 108.0904 107.2148 110.1011 104.1047 113.5148 113.4106 115.576 126.7168 119.1399 114.1425 121.9735 119.7193 118.3071 122.9544 116.4744 120.571 122.1249 118.5406 119.3344 121.4211 119.013 119.5659 117.383 121.3554 121.2615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 11 11 2 2 12 12 2 2 2 4 4 4 3 3 8 8 4 4 9 9 3 13 14 12 12 15 15 18 18 15 15 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 3 11 3 11 5 10 5 10 4 12 4 12 5 8 5 8 13 14 15 13 14 15 6 9 6 9 1 10 1 10 16 16 16 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 -0.4033 179.901 179.6391 -0.0566 0.0569 -179.9555 -179.9858 0.0017 0.5528 177.329 -179.7615 -2.9853 -0.3809 179.5392 -177.2682 2.6518 45.1833 156.8744 -79.3239 -138.1501 -26.459 97.3427 0.0622 -179.9436 -179.8564 0.1378 0.108 -179.8794 -179.8863 0.1263 177.7117 56.3899 -62.1645 0.4223 -179.9067 179.9445 0.0316 0.2594 -179.6535 -179.9316 0.2184 -0.2207 179.9293 -0.1639 179.9602 179.7502 -0.1258 0.0809 -179.9341 179.9249 -0.09 0.0051 -179.9357 179.8801 -0.0607 0.0362 179.9771 -179.9487 -0.0078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00258 0.00737 0.01175 0.01448 0.01483 0.01715 0.01751 0.01803 0.01868 0.02104 0.02122 0.02304 0.02406 0.02497 0.02681 0.02810 0.02882 0.03053 0.03146 0.03754 0.03828 0.05809 0.07308 0.09844 0.10254 0.10277 0.10341 0.10980 0.11160 0.11678 0.11724 0.11841 0.12038 0.13597 0.14584 0.17220 0.17993 0.18270 0.18453 0.18507 0.19109 0.19615 0.20290 0.23212 0.23799 0.27223 0.28489 0.29546 0.31452 0.33207 0.33602 0.34079 0.34237 0.34417 0.34847 0.34894 0.35185 0.35244 0.35308 0.35488 0.37969 0.39650 0.41662 0.42858 0.44279 0.44764 0.46538 0.48292 0.49276 0.51723 0.51857 0.64374 Angle between quadratic step and forces= 62.61 degrees. 1 2 0.00020148 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63611 2.63330 2.07092 2.64648 3.60309 2.64700 2.84698 2.63300 2.07528 2.63419 2.07141 2.07126 2.12282 2.12360 2.69808 2.51747 2.72293 2.72358 2.63445 2.07358 2.61170 2.07859 2.63969 2.07991 2.66103 2.07883 2.07266 2.08696 2.09238 2.10384 2.13532 2.04446 2.10339 2.03371 2.15243 2.09568 2.13317 2.05869 2.09133 2.09014 2.09449 2.09855 2.08704 2.08978 2.10636 1.88653 1.87125 1.92163 1.81697 1.98121 1.97939 2.01718 2.21163 2.07938 1.99216 2.12884 2.08950 2.06485 2.14596 2.03286 2.10436 2.13148 2.06892 2.08278 2.11920 2.07717 2.08682 2.04872 2.11805 2.11641 -0.00704 3.13986 3.13529 -0.00099 0.00099 -3.14082 -3.14134 0.00003 0.00965 3.09497 -3.13743 -0.05210 -0.00665 3.13355 -3.09391 0.04628 0.78860 2.73797 -1.38446 -2.41117 -0.46180 1.69895 0.00108 -3.14061 -3.13909 0.00241 0.00188 -3.13949 -3.13961 0.00220 3.10165 0.98419 -1.08498 0.00737 -3.13996 3.14062 0.00055 0.00453 -3.13554 -3.14040 0.00381 -0.00385 3.14036 -0.00286 3.14090 3.13723 -0.00220 0.00141 -3.14044 3.14028 -0.00157 0.00009 -3.14047 3.13950 -0.00106 0.00063 3.14119 -3.14070 -0.00014 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00005 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00006 -0.00003 0.00005 -0.00004 0.00002 0.00005 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00002 0.00010 0.00001 0.00002 -0.00007 -0.00006 0.00013 0.00004 0.00011 0.00021 0.00013 0.00019 0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00005 -0.00010 -0.00007 -0.00007 0.00019 0.00013 -0.00000 0.00001 0.00006 0.00007 0.00002 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00007 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00007 0.00001 0.00005 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00006 -0.00005 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00006 -0.00003 0.00005 -0.00004 0.00002 0.00005 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00002 0.00010 0.00001 0.00002 -0.00007 -0.00006 0.00013 0.00004 0.00011 0.00021 0.00013 0.00019 0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00005 -0.00010 -0.00007 -0.00007 0.00019 0.00013 -0.00000 0.00001 0.00006 0.00007 0.00002 0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00007 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00007 0.00001 0.00005 0.00000 0.00005 2.63610 2.63331 2.07093 2.64649 3.60305 2.64699 2.84700 2.63303 2.07528 2.63417 2.07142 2.07127 2.12283 2.12367 2.69803 2.51747 2.72291 2.72356 2.63445 2.07358 2.61171 2.07859 2.63969 2.07991 2.66101 2.07883 2.07267 2.08697 2.09240 2.10381 2.13530 2.04449 2.10338 2.03372 2.15241 2.09569 2.13317 2.05870 2.09132 2.09013 2.09448 2.09857 2.08704 2.08976 2.10638 1.88647 1.87122 1.92167 1.81693 1.98123 1.97944 2.01718 2.21162 2.07936 1.99219 2.12883 2.08951 2.06484 2.14594 2.03286 2.10439 2.13146 2.06893 2.08279 2.11920 2.07718 2.08681 2.04874 2.11805 2.11639 -0.00703 3.13983 3.13530 -0.00102 0.00101 -3.14083 -3.14132 0.00002 0.00963 3.09504 -3.13741 -0.05200 -0.00664 3.13357 -3.09399 0.04622 0.78872 2.73802 -1.38436 -2.41096 -0.46167 1.69915 0.00111 -3.14063 -3.13908 0.00237 0.00185 -3.13949 -3.13960 0.00225 3.10156 0.98412 -1.08505 0.00756 -3.13983 3.14062 0.00057 0.00458 -3.13547 -3.14038 0.00383 -0.00389 3.14032 -0.00291 3.14089 3.13716 -0.00222 0.00142 -3.14043 3.14029 -0.00156 0.00011 -3.14050 3.13948 -0.00113 0.00064 3.14124 -3.14070 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000757 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.375467e-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 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 16 16 17 17 18 18 19 19 21 21 23 2 6 7 3 11 4 12 5 8 6 9 10 13 14 15 16 17 18 19 20 21 22 23 24 23 25 26 1.395 1.3935 1.0959 1.4005 1.9067 1.4007 1.5066 1.3933 1.0982 1.394 1.0961 1.0961 1.1233 1.1238 1.4278 1.3322 1.4409 1.4413 1.3941 1.0973 1.3821 1.0999 1.3969 1.1006 1.4082 1.1001 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 15 15 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 6 7 7 3 11 11 4 12 12 5 8 8 6 9 9 5 10 10 13 14 15 14 15 15 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.574 119.8847 120.5413 122.3446 117.1392 120.5155 116.5231 123.325 120.0735 122.2216 117.954 119.8243 119.7562 120.0057 120.2381 119.5784 119.7358 120.6857 108.0904 107.2148 110.1011 104.1047 113.5148 113.4106 115.576 126.7168 119.1399 114.1425 121.9735 119.7193 118.3071 122.9544 116.4744 120.571 122.1249 118.5406 119.3344 121.4211 119.013 119.5659 117.383 121.3554 121.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 2 2 7 7 1 1 11 11 2 2 12 12 2 2 2 4 4 4 3 3 8 8 4 4 9 9 3 13 14 12 12 15 15 18 18 15 15 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 3 11 3 11 5 10 5 10 4 12 4 12 5 8 5 8 13 14 15 13 14 15 6 9 6 9 1 10 1 10 16 16 16 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 -0.4033 179.901 179.6391 -0.0566 0.0569 -179.9555 -179.9858 0.0017 0.5528 177.329 -179.7615 -2.9853 -0.3809 179.5392 -177.2682 2.6518 45.1833 156.8744 -79.3239 -138.1501 -26.459 97.3427 0.0622 -179.9436 -179.8564 0.1378 0.108 -179.8794 -179.8863 0.1263 177.7117 56.3899 -62.1645 0.4223 -179.9067 179.9445 0.0316 0.2594 -179.6535 -179.9316 0.2184 -0.2207 179.9293 -0.1639 179.9602 179.7502 -0.1258 0.0809 -179.9341 179.9249 -0.09 0.0051 -179.9357 179.8801 -0.0607 0.0362 179.9771 -179.9487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVPP (5D, 7F) 267 A 250 A 250 474 267 66 66 1186.4568107911 26 26 26 1.00e+00 60 F 0.000000 1.394970 0.000000 2.449002 1.400457 0.000000 2.773323 2.382295 1.400733 0.000000 2.408848 2.770043 2.446356 1.393325 0.000000 1.393482 2.409670 2.832136 2.410885 1.393955 0.000000 1.095883 2.161086 3.433447 3.869105 3.407391 2.166741 0.000000 3.871506 3.376153 2.147146 1.098188 2.160873 3.406175 4.967272 0.000000 3.405546 3.866128 3.432526 2.161117 1.096143 2.164163 4.318576 2.487669 0.000000 2.158303 3.403076 3.928175 3.409850 2.168844 1.096062 2.494026 4.318304 2.505323 0.000000 2.829814 1.906672 2.882428 4.165444 4.675678 4.144567 2.908200 5.028891 5.771803 4.986874 0.000000 3.845120 2.559151 1.506556 2.519272 3.815906 4.337448 4.719187 2.691745 4.679987 5.433441 3.220119 0.000000 4.118684 2.763603 2.140711 3.328319 4.519607 4.836971 4.838768 3.603976 5.446354 5.913347 2.858046 1.123347 0.000000 4.560658 3.411202 2.129474 2.597851 3.980034 4.786703 5.523537 2.330013 4.653733 5.860443 4.266449 1.123763 1.772010 0.000000 4.439618 3.200000 2.405558 3.311800 4.518452 4.982539 5.225161 3.425704 5.347922 6.041834 3.551430 1.427760 2.140152 2.139230 0.000000 5.716482 4.418550 3.632723 4.515886 5.789826 6.301992 6.452123 4.444271 6.571773 7.368044 4.410344 2.335695 2.672536 2.711012 1.332185 0.000000 6.535175 5.171982 4.309196 5.186009 6.544002 7.126723 7.281787 4.985866 7.300125 8.219937 5.040591 2.813180 2.749602 2.822372 2.479157 1.440915 0.000000 6.652933 5.442942 4.795209 5.605805 6.784876 7.246315 7.308533 5.527549 7.525872 8.261067 5.286718 3.675617 4.047333 4.075078 2.392035 1.441259 2.419145 0.000000 7.893976 6.523453 5.699350 6.551676 7.915179 8.509841 8.602469 6.282128 8.641600 9.601068 6.215814 4.206680 4.074498 4.149326 3.730786 2.479340 1.394093 2.771790 0.000000 6.265125 4.913083 4.001878 4.850161 6.213493 6.821089 7.038701 4.640117 6.960588 7.914576 4.886192 2.526976 2.240236 2.325211 2.783732 2.201805 1.097289 3.431021 2.144369 0.000000 7.983095 6.731538 6.065406 6.878632 8.105636 8.601019 8.617154 6.709736 8.823195 9.627247 6.409987 4.816452 5.030494 5.073267 3.670572 2.480797 2.786729 1.382051 2.396563 3.883331 0.000000 6.423022 5.354337 4.838585 5.571057 6.602996 6.982749 7.028228 5.585633 7.323458 7.929942 5.281356 4.006324 4.526787 4.534861 2.586513 2.168074 3.412154 1.099941 3.871710 4.340902 2.160156 0.000000 8.567139 7.232751 6.481867 7.321512 8.640224 9.199264 9.231850 7.069346 9.357090 10.267861 6.847994 5.065419 5.075173 5.137301 4.230167 2.900170 2.442498 2.433537 1.396863 3.417502 1.408154 3.431580 0.000000 8.578059 7.198404 6.354935 7.183576 8.563469 9.187002 9.288277 6.864561 9.268698 10.283059 6.858220 4.850157 4.566763 4.649545 4.622973 3.462789 2.149677 3.872372 1.100640 2.440290 3.399893 4.972265 2.160796 0.000000 8.725466 7.535630 6.938655 7.714877 8.879003 9.338988 9.312783 7.558876 9.572451 10.327374 7.172644 5.782357 6.044239 6.080289 4.535345 3.464495 3.886729 2.143590 3.399030 4.983396 1.100067 2.475074 2.172956 4.316832 0.000000 9.652879 8.312430 7.569498 8.399368 9.725920 10.295402 10.300372 8.111188 10.426857 11.364580 7.852160 6.138665 6.097644 6.162654 5.326763 3.996976 3.438173 3.429249 2.179137 4.318262 2.188349 4.339906 1.096806 2.506896 2.520209 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344221 0.2432929 0.2053345 1 -3129.73878160 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=1054502903. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.00D-14 1.23D-09 XBig12= 5.64D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.00D-14 1.23D-09 XBig12= 7.02D+01 1.31D+00. 78 vectors produced by pass 2 Test12= 3.00D-14 1.23D-09 XBig12= 5.89D-01 8.05D-02. 78 vectors produced by pass 3 Test12= 3.00D-14 1.23D-09 XBig12= 8.41D-03 9.67D-03. 78 vectors produced by pass 4 Test12= 3.00D-14 1.23D-09 XBig12= 3.71D-05 6.31D-04. 78 vectors produced by pass 5 Test12= 3.00D-14 1.23D-09 XBig12= 8.74D-08 1.80D-05. 36 vectors produced by pass 6 Test12= 3.00D-14 1.23D-09 XBig12= 1.52D-10 7.09D-07. 3 vectors produced by pass 7 Test12= 3.00D-14 1.23D-09 XBig12= 2.76D-13 5.80D-08. 1 vectors produced by pass 8 Test12= 3.00D-14 1.23D-09 XBig12= 4.00D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 508 with 81 vectors. Isotropic polarizability for W= 0.000000 232.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.484 34.730 198.697 -11.853 6.541 174.264 338.998 33.466 227.415 -20.434 7.002 204.070 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 C C C C C C H H H H Br C H H N C C C C H C H C H H H 13 13 13 13 13 13 1 1 1 1 79 13 1 1 14 13 13 13 13 1 13 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 PT5152.700S 2024-01-24T19:12:55.000 -483.14332 -62.78258 -56.50643 -56.50257 -56.50238 -14.29656 -10.29414 -10.25773 -10.25725 -10.25275 -10.25163 -10.24951 -10.24198 -10.23905 -10.22233 -10.22154 -10.20360 -10.20255 -10.20036 -8.84185 -6.62584 -6.61168 -6.61104 -2.68403 -2.68005 -2.67958 -2.66820 -2.66819 -0.88266 -0.85977 -0.81237 -0.80426 -0.76290 -0.72994 -0.71211 -0.69187 -0.64202 -0.60821 -0.58604 -0.56615 -0.54412 -0.50808 -0.48776 -0.48340 -0.45230 -0.44000 -0.43554 -0.42398 -0.41680 -0.39899 -0.39547 -0.39169 -0.38784 -0.35655 -0.35105 -0.34386 -0.33832 -0.32576 -0.31496 -0.29688 -0.26529 -0.26390 -0.25088 -0.23795 -0.21401 -0.14724 -0.00933 -0.00323 0.02190 0.02856 0.05677 0.08467 0.08916 0.10400 0.11441 0.12639 0.14184 0.14692 0.14973 0.15420 0.16709 0.17069 0.19179 0.20216 0.24574 0.25280 0.28181 0.28412 0.29518 0.30725 0.31015 0.31558 0.32169 0.33236 0.35245 0.35895 0.37475 0.39929 0.40827 0.41524 0.42465 0.43740 0.44020 0.45107 0.45941 0.46316 0.46972 0.48807 0.48888 0.49080 0.49539 0.50137 0.51539 0.52081 0.52325 0.53062 0.54046 0.55107 0.55566 0.56127 0.56749 0.57916 0.59775 0.60719 0.61095 0.61862 0.62537 0.63205 0.64016 0.64991 0.65061 0.65821 0.66071 0.67119 0.68057 0.68687 0.69005 0.70939 0.71149 0.71822 0.72865 0.73987 0.74829 0.75231 0.75590 0.76211 0.77628 0.78228 0.79432 0.80435 0.82431 0.82963 0.84745 0.85497 0.85915 0.91219 0.94503 0.95183 0.97319 0.99036 1.01824 1.04379 1.06845 1.07609 1.11825 1.15369 1.16709 1.19015 1.23124 1.24791 1.25416 1.27171 1.30293 1.31542 1.39661 1.42226 1.43418 1.45117 1.45789 1.47112 1.48753 1.49643 1.51985 1.52512 1.53713 1.54609 1.59748 1.72827 1.74138 1.75711 1.76557 1.77144 1.78239 1.78862 1.80571 1.85841 1.86429 1.87985 1.91374 1.96341 1.96866 1.98927 2.01288 2.03454 2.04178 2.06131 2.06579 2.08162 2.08827 2.10445 2.12043 2.15621 2.17628 2.24440 2.24956 2.25413 2.26973 2.28056 2.33114 2.33273 2.39060 2.39876 2.43672 2.43706 2.47978 2.52281 2.54335 2.58872 2.61738 2.63636 2.65525 2.66945 2.69445 2.72242 2.73233 2.73410 2.76129 2.79458 2.82933 2.93262 3.00230 3.15868 3.27479 3.31038 3.40408 3.49484 3.53575 3.55362 3.68029 3.87786 -483.14332 -62.78258 -56.50643 -56.50257 -56.50238 -14.29656 -10.29414 -10.25773 -10.25725 -10.25275 -10.25163 -10.24951 -10.24198 -10.23905 -10.22233 -10.22154 -10.20360 -10.20255 -10.20036 -8.84185 -6.62584 -6.61168 -6.61104 -2.68403 -2.68005 -2.67958 -2.66820 -2.66819 -0.88266 -0.85977 -0.81237 -0.80426 -0.76290 -0.72994 -0.71211 -0.69187 -0.64202 -0.60821 -0.58604 -0.56615 -0.54412 -0.50808 -0.48776 -0.48340 -0.45230 -0.44000 -0.43554 -0.42398 -0.41680 -0.39899 -0.39547 -0.39169 -0.38784 -0.35655 -0.35105 -0.34386 -0.33832 -0.32576 -0.31496 -0.29688 -0.26529 -0.26390 -0.25088 -0.23795 -0.21401 -0.14724 -0.00933 -0.00323 0.02190 0.02856 0.05677 0.08467 0.08916 0.10400 0.11441 0.12639 0.14184 0.14692 0.14973 0.15420 0.16709 0.17069 0.19179 0.20216 0.24574 0.25280 0.28181 0.28412 0.29518 0.30725 0.31015 0.31558 0.32169 0.33236 0.35245 0.35895 0.37475 0.39929 0.40827 0.41524 0.42465 0.43740 0.44020 0.45107 0.45941 0.46316 0.46972 0.48807 0.48888 0.49080 0.49539 0.50137 0.51539 0.52081 0.52325 0.53062 0.54046 0.55107 0.55566 0.56127 0.56749 0.57916 0.59775 0.60719 0.61095 0.61862 0.62537 0.63205 0.64016 0.64991 0.65061 0.65821 0.66071 0.67119 0.68057 0.68687 0.69005 0.70939 0.71149 0.71822 0.72865 0.73987 0.74829 0.75231 0.75590 0.76211 0.77628 0.78228 0.79432 0.80435 0.82431 0.82963 0.84745 0.85497 0.85915 0.91219 0.94503 0.95183 0.97319 0.99036 1.01824 1.04379 1.06845 1.07609 1.11825 1.15369 1.16709 1.19015 1.23124 1.24791 1.25416 1.27171 1.30293 1.31542 1.39661 1.42226 1.43418 1.45117 1.45789 1.47112 1.48753 1.49643 1.51985 1.52512 1.53713 1.54609 1.59748 1.72827 1.74138 1.75711 1.76557 1.77144 1.78239 1.78862 1.80571 1.85841 1.86429 1.87985 1.91374 1.96341 1.96866 1.98927 2.01288 2.03454 2.04178 2.06131 2.06579 2.08162 2.08827 2.10445 2.12043 2.15621 2.17628 2.24440 2.24956 2.25413 2.26973 2.28056 2.33114 2.33273 2.39060 2.39876 2.43672 2.43706 2.47978 2.52281 2.54335 2.58872 2.61738 2.63636 2.65525 2.66945 2.69445 2.72242 2.73233 2.73410 2.76129 2.79458 2.82933 2.93262 3.00230 3.15868 3.27479 3.31038 3.40408 3.49484 3.53575 3.55362 3.68029 3.87786 1-A. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 11 Br 79 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 N 14 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 16 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 18 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 19 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 20 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 21 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 22 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 23 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 24 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25 H 1 -13.1660 -6.8168 -0.0061 0.0043 0.0053 10.6014 27.0849 39.1333 67.8877 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 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7493 38.0636 67.6813 115.1439 136.6922 168.6340 225.6410 258.2901 268.2594 322.1609 417.2582 431.0636 446.6805 464.1107 514.4907 539.3998 550.1257 613.7230 629.3074 669.1553 703.4358 728.2648 743.2674 761.4562 791.0536 824.3638 844.3247 863.3583 898.3150 961.3732 962.2231 966.1219 973.8850 991.5976 1006.3479 1031.8499 1033.6899 1064.7102 1079.3529 1099.7119 1116.7521 1126.0050 1138.2943 1156.7509 1199.1744 1225.0622 1276.0121 1289.9035 1350.2233 1371.2136 1381.3036 1413.1087 1450.0475 1462.8139 1489.9574 1502.2600 1549.7426 1580.7334 1636.8344 1659.8442 1665.2102 2826.8820 2859.5340 3102.1922 3106.1707 3124.3961 3138.1341 3149.4387 3153.3704 3154.6541 3163.0274 3172.0591 6.7613 4.7219 4.6710 5.5509 4.5729 5.6217 5.6884 4.6002 4.2006 6.8388 3.4517 3.2160 2.8632 3.6751 2.2371 6.4040 4.1254 6.2842 5.3582 6.1527 1.4315 1.7624 3.7228 1.2848 1.4215 4.9028 2.1031 1.7794 2.5238 1.3924 1.3426 4.5863 1.2550 1.6882 1.3295 2.8091 3.4913 1.9168 1.5096 3.4768 1.0805 1.4168 1.0596 1.1537 1.1587 2.0904 1.3829 1.6837 2.0518 7.3711 1.9133 2.7589 1.1886 2.3658 3.5725 3.1567 4.4355 5.3751 6.7605 6.4132 7.4545 1.0586 1.1009 1.0855 1.0862 1.0942 1.0883 1.0912 1.0879 1.0952 1.0940 1.1000 0.0026 0.0040 0.0126 0.0434 0.0503 0.0942 0.1706 0.1808 0.1781 0.4182 0.3541 0.3521 0.3366 0.4664 0.3489 1.0978 0.7356 1.3946 1.2503 1.6232 0.4173 0.5507 1.2117 0.4389 0.5241 1.9630 0.8833 0.7814 1.1999 0.7582 0.7324 2.5222 0.7013 0.9780 0.7933 1.7622 2.1979 1.2803 1.0362 2.4774 0.7939 1.0584 0.8089 0.9096 0.9818 1.8484 1.3267 1.6506 2.2039 8.1657 2.1509 3.2459 1.4724 2.9827 4.6727 4.1974 6.2765 7.9133 10.6718 10.4102 12.1788 4.9841 5.3037 6.1547 6.1747 6.2935 6.3146 6.3772 6.3735 6.4215 6.4488 6.5215 0.1365 2.3640 3.0462 4.1988 2.5092 7.6056 2.9613 1.0277 4.9600 6.1907 0.6960 1.0574 1.3289 5.7746 17.1761 2.4724 1.6185 1.9625 20.9000 21.6816 55.6805 27.6626 1.0295 71.7411 10.4454 1.8827 42.3722 6.9082 17.7663 2.2470 0.4391 78.9679 0.9068 6.4494 0.2867 62.7265 38.7276 14.6217 6.4345 59.9208 4.2597 2.0405 0.8480 69.3925 4.0833 7.7100 9.6581 1.4778 168.8660 10.3126 224.9342 378.1356 23.4465 27.4436 63.1879 11.9728 605.2998 180.4055 12.1495 656.8561 3.6857 273.1082 140.4661 69.3322 22.4084 89.5046 12.7265 79.4668 7.7841 23.7595 24.4005 30.7899 -0.00 0.06 -0.03 0.02 -0.03 0.01 -0.05 -0.08 0.01 -0.14 -0.04 -0.04 -0.17 0.05 -0.09 -0.10 0.09 -0.08 0.05 0.10 -0.03 -0.20 -0.08 -0.05 -0.25 0.07 -0.13 -0.12 0.16 -0.12 0.15 -0.08 0.05 -0.03 -0.15 0.03 -0.01 -0.23 -0.06 -0.04 -0.22 0.12 -0.04 -0.03 0.02 -0.05 0.02 -0.00 -0.05 -0.06 -0.01 -0.06 0.18 -0.02 -0.07 0.02 -0.02 -0.04 -0.19 0.01 -0.08 0.26 -0.03 -0.06 0.25 -0.01 -0.08 0.19 -0.04 -0.07 -0.05 -0.03 -0.09 0.39 -0.04 -0.09 0.25 -0.05 0.02 0.04 0.03 0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.03 -0.01 0.05 -0.03 0.03 0.09 -0.00 0.05 0.07 0.04 0.06 0.02 -0.05 -0.02 0.06 -0.05 0.03 0.12 0.00 0.07 0.10 0.04 -0.01 -0.06 -0.01 -0.06 -0.00 0.02 0.01 0.08 -0.06 -0.01 -0.09 0.00 -0.21 0.01 -0.01 -0.09 0.01 -0.04 0.16 0.01 -0.00 -0.23 0.02 -0.06 0.29 0.01 -0.05 0.26 0.00 -0.02 -0.10 0.03 0.03 -0.43 0.02 -0.05 0.17 0.02 -0.09 0.49 0.01 -0.01 -0.21 0.03 -0.07 0.27 0.03 0.09 -0.02 0.22 0.03 -0.01 0.02 -0.02 0.00 -0.13 -0.02 0.01 -0.14 0.04 -0.01 0.04 0.10 -0.02 0.24 0.14 -0.03 0.36 -0.06 0.01 -0.27 0.04 -0.01 0.05 0.15 -0.03 0.40 0.03 -0.01 -0.02 -0.03 0.02 -0.18 -0.03 0.02 -0.18 -0.02 0.01 -0.17 -0.07 0.03 -0.16 -0.06 0.02 -0.08 0.03 -0.01 -0.03 -0.15 0.04 -0.01 0.04 -0.03 0.07 0.09 -0.02 -0.07 -0.14 0.03 0.09 -0.23 0.07 -0.05 -0.04 -0.01 0.13 0.12 -0.06 0.11 -0.20 0.04 0.13 -0.03 -0.03 0.21 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.03 -0.01 -0.03 0.04 -0.02 -0.02 0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.03 -0.01 -0.04 0.05 -0.03 -0.02 0.03 -0.03 -0.01 -0.02 0.07 -0.07 -0.02 -0.03 0.05 0.03 -0.12 -0.04 -0.09 0.08 -0.00 0.15 -0.06 0.26 0.02 -0.06 0.24 0.01 -0.08 0.29 0.00 -0.03 0.07 0.01 -0.05 0.08 -0.01 -0.12 0.49 -0.00 0.01 -0.18 0.00 -0.01 0.06 0.01 0.00 -0.21 -0.01 -0.07 0.11 -0.01 0.05 -0.38 -0.00 0.03 -0.42 -0.01 0.07 -0.02 0.24 0.05 -0.02 0.16 0.01 -0.01 0.05 -0.07 0.01 -0.20 -0.08 0.02 -0.24 0.01 -0.00 0.06 0.12 -0.03 0.40 -0.13 0.02 -0.37 -0.15 0.03 -0.46 0.03 -0.01 0.10 -0.03 0.00 -0.07 0.03 -0.01 0.12 0.05 -0.02 0.11 0.06 -0.01 0.14 0.02 0.01 0.14 0.02 0.01 0.10 -0.04 0.00 0.07 0.09 0.00 0.05 -0.05 0.00 -0.02 -0.08 0.00 0.09 0.08 -0.01 -0.03 0.15 0.00 0.08 0.02 -0.00 -0.06 -0.11 0.00 -0.04 0.14 -0.01 -0.06 0.01 -0.01 -0.12 -0.03 0.05 0.06 -0.01 -0.03 0.09 -0.03 -0.06 0.09 -0.15 -0.01 0.05 -0.19 0.07 -0.02 -0.14 0.10 -0.00 0.03 0.10 0.04 -0.23 -0.06 0.04 -0.26 0.09 -0.09 -0.16 0.16 -0.06 -0.06 -0.03 -0.00 -0.02 -0.11 -0.03 -0.09 -0.19 -0.14 -0.08 -0.18 0.04 0.11 0.01 -0.13 0.11 0.04 -0.13 0.22 0.08 -0.08 0.06 0.02 -0.07 0.24 0.06 0.04 0.27 0.12 -0.12 0.07 -0.02 0.05 -0.02 0.01 -0.11 0.17 -0.01 0.10 0.31 0.08 0.07 -0.00 -0.06 0.11 0.19 -0.04 0.18 -0.09 -0.00 0.04 -0.09 0.02 0.06 -0.04 0.07 0.05 0.01 0.05 0.03 -0.00 0.01 -0.01 -0.05 -0.03 -0.01 -0.11 -0.02 0.05 0.03 0.07 0.02 0.03 -0.00 -0.05 -0.05 -0.07 -0.05 0.03 -0.06 -0.02 -0.06 0.19 0.01 -0.14 0.12 -0.09 0.00 0.15 0.09 -0.04 0.34 -0.03 0.02 -0.03 -0.02 0.06 -0.22 -0.01 0.04 -0.25 -0.01 0.03 0.01 0.01 0.09 -0.33 -0.01 0.01 -0.04 0.01 0.05 -0.40 -0.01 -0.01 0.23 0.01 0.05 0.04 0.01 0.00 -0.08 0.02 -0.05 0.47 0.02 -0.03 -0.07 0.13 -0.00 0.02 0.25 0.00 0.04 0.20 0.10 0.00 0.16 0.04 -0.06 -0.11 -0.03 -0.09 -0.17 -0.10 -0.12 0.14 0.18 0.06 0.19 0.03 -0.07 -0.30 -0.10 -0.14 -0.41 0.04 0.03 -0.03 -0.07 0.09 0.01 -0.14 0.21 0.14 -0.17 0.19 -0.19 0.01 -0.12 -0.06 -0.02 -0.03 -0.09 -0.01 0.03 -0.08 -0.10 0.03 -0.05 0.01 -0.02 -0.00 0.01 0.06 -0.09 -0.10 0.03 0.02 -0.18 0.08 -0.09 -0.04 -0.05 0.04 0.07 -0.02 0.03 -0.14 0.07 0.04 -0.04 -0.08 0.09 0.15 -0.03 0.00 0.16 -0.05 0.05 0.08 -0.12 0.05 0.03 -0.11 0.07 -0.01 -0.05 -0.03 0.05 0.01 -0.08 0.17 -0.01 -0.01 0.01 -0.13 0.11 -0.08 -0.02 -0.07 0.01 0.09 -0.17 -0.02 0.08 0.01 0.04 -0.22 -0.01 0.00 -0.44 -0.31 0.10 -0.41 0.29 -0.04 0.17 -0.03 -0.03 0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.08 -0.01 -0.05 0.03 -0.01 -0.02 -0.10 -0.03 -0.06 -0.08 0.01 -0.07 -0.17 -0.02 -0.08 0.05 0.01 -0.03 0.06 -0.00 -0.05 -0.17 0.01 -0.08 0.11 0.02 -0.19 -0.18 -0.04 -0.19 0.01 -0.06 -0.15 -0.02 0.00 -0.13 -0.07 -0.10 -0.06 -0.22 0.02 -0.07 -0.26 0.11 -0.31 -0.26 -0.04 -0.06 0.00 -0.18 0.03 -0.26 0.07 -0.02 -0.30 0.26 0.08 0.13 -0.01 -0.09 -0.11 0.08 -0.06 -0.22 -0.05 -0.13 -0.21 0.20 0.00 0.01 0.02 0.01 0.01 -0.01 0.06 0.01 0.01 0.05 0.01 -0.02 0.07 0.02 0.02 0.08 -0.01 -0.01 0.06 -0.01 -0.00 0.07 0.00 -0.01 0.09 0.02 0.01 0.07 0.03 0.01 0.04 -0.04 0.01 0.09 0.01 0.01 -0.07 0.04 -0.07 -0.04 0.08 0.04 0.02 0.12 0.09 0.05 0.13 -0.10 0.11 0.06 -0.02 0.06 -0.01 0.06 -0.15 0.02 -0.16 0.07 0.18 -0.22 0.17 0.03 -0.03 0.10 -0.10 0.13 -0.01 -0.03 -0.00 0.04 -0.12 0.15 0.22 -0.31 -0.06 -0.08 -0.32 0.37 0.06 -0.01 0.08 0.02 -0.00 -0.10 0.00 -0.06 -0.12 -0.08 0.06 -0.07 0.00 0.07 -0.02 0.05 -0.11 -0.14 -0.08 -0.08 0.03 -0.20 0.09 -0.13 -0.06 -0.02 0.04 0.08 0.17 0.02 -0.10 -0.16 0.06 -0.05 -0.02 0.09 -0.03 -0.01 0.14 -0.08 0.05 -0.04 -0.04 0.10 -0.10 0.06 0.09 0.11 0.03 0.02 -0.04 -0.05 -0.02 -0.07 -0.01 -0.05 0.33 0.15 0.10 0.29 0.09 -0.00 -0.07 -0.06 -0.08 -0.14 0.00 -0.01 0.00 0.00 -0.10 -0.12 0.15 -0.26 -0.29 -0.11 -0.27 0.06 -0.04 -0.02 -0.08 -0.01 -0.01 0.08 0.02 -0.10 0.10 0.03 0.13 0.05 -0.03 0.11 0.01 0.00 -0.19 0.12 0.08 -0.10 -0.02 0.10 0.24 0.10 0.04 -0.01 -0.03 -0.13 0.25 -0.03 0.13 -0.21 -0.04 0.04 0.00 -0.07 -0.03 0.00 0.06 -0.06 0.05 -0.04 -0.01 0.08 -0.03 0.05 0.08 0.04 0.04 0.03 -0.04 -0.00 -0.02 -0.02 -0.03 -0.03 0.17 0.11 0.10 0.14 0.09 0.01 -0.07 0.00 -0.07 -0.01 -0.00 -0.01 0.00 0.02 -0.12 -0.01 0.13 -0.29 -0.20 -0.05 -0.29 0.20 -0.01 -0.00 -0.01 -0.01 0.04 0.01 -0.03 0.19 0.00 0.03 -0.18 0.01 0.02 -0.16 0.01 -0.04 0.24 0.00 -0.02 0.15 -0.01 0.07 -0.38 0.02 0.00 0.02 -0.00 0.06 -0.43 0.01 -0.03 0.27 -0.01 0.01 -0.04 -0.01 -0.06 0.01 -0.10 0.07 -0.00 0.31 0.01 0.03 0.05 -0.03 0.05 -0.15 0.07 0.00 0.15 -0.02 -0.01 -0.04 -0.18 0.02 -0.43 -0.12 0.09 -0.46 0.13 -0.02 0.25 -0.07 -0.02 -0.21 -0.00 -0.00 -0.01 -0.02 -0.05 -0.13 -0.01 -0.12 -0.22 -0.12 -0.14 -0.06 -0.03 -0.01 -0.12 -0.01 0.02 0.07 -0.01 0.03 0.09 0.03 -0.01 0.07 -0.03 -0.02 0.01 -0.05 -0.01 0.13 0.04 0.02 -0.02 0.13 -0.05 0.12 0.02 0.01 -0.03 -0.09 -0.09 -0.02 0.09 0.01 -0.05 0.02 -0.01 -0.06 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 0.01 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 0.03 0.08 0.10 -0.03 0.06 -0.09 0.01 -0.10 0.01 -0.03 0.20 -0.01 -0.00 0.03 -0.00 -0.01 0.07 -0.01 0.02 -0.09 0.00 0.08 -0.47 0.01 0.02 -0.12 0.00 0.05 -0.32 0.00 -0.02 0.17 -0.00 0.08 -0.47 0.02 0.08 -0.54 0.02 -0.00 0.03 0.00 0.07 0.09 0.07 0.04 0.04 0.08 -0.14 -0.01 -0.12 0.03 -0.07 -0.08 0.10 -0.03 0.09 0.11 0.07 -0.17 0.04 0.05 0.14 0.12 -0.02 -0.02 0.06 0.01 0.33 0.07 0.06 -0.31 -0.01 -0.01 -0.00 -0.17 -0.02 0.11 -0.03 -0.02 0.14 -0.07 -0.02 0.16 -0.22 -0.02 0.19 -0.21 -0.04 -0.04 0.05 0.01 0.05 -0.01 -0.01 -0.23 0.12 0.02 0.11 0.24 0.04 -0.09 0.02 0.00 -0.12 0.11 0.02 -0.17 0.25 0.04 0.01 0.02 0.01 0.06 -0.19 -0.01 0.03 0.25 0.04 0.05 -0.01 0.10 -0.12 -0.02 0.06 -0.07 -0.03 -0.03 0.24 0.08 -0.07 0.05 0.02 0.00 -0.18 0.20 0.04 0.15 -0.10 0.07 -0.24 0.11 -0.00 -0.08 -0.16 0.07 -0.44 0.26 -0.01 0.32 -0.01 -0.01 0.01 -0.16 -0.03 -0.04 -0.32 -0.05 -0.08 -0.27 -0.04 -0.08 -0.08 -0.02 -0.12 -0.06 -0.01 0.04 0.02 0.00 0.10 0.01 0.01 0.02 0.01 0.00 0.03 -0.00 0.00 0.11 0.03 0.00 -0.05 0.12 0.02 0.07 0.08 0.01 -0.02 -0.08 -0.02 -0.01 0.02 -0.01 -0.04 0.08 0.01 -0.03 -0.01 0.05 0.02 -0.02 0.02 -0.00 -0.05 -0.02 0.00 0.01 -0.05 -0.02 0.03 -0.01 0.01 0.05 0.02 -0.04 -0.03 0.03 0.06 0.04 -0.03 -0.02 -0.03 0.01 0.06 0.05 -0.00 -0.04 -0.00 -0.00 0.00 -0.06 -0.01 -0.03 -0.11 -0.03 -0.05 -0.10 -0.02 -0.03 0.04 0.00 -0.06 0.03 -0.00 -0.13 -0.24 -0.04 -0.17 0.23 0.03 -0.14 -0.24 -0.03 0.23 -0.14 -0.03 -0.23 0.28 0.05 0.25 0.07 0.01 -0.22 -0.03 0.00 0.12 -0.09 -0.01 0.30 0.21 0.04 0.29 -0.07 -0.02 -0.34 -0.06 0.18 0.13 -0.11 0.03 -0.03 -0.17 -0.08 -0.02 0.05 -0.20 -0.12 0.10 -0.04 0.07 0.14 0.09 -0.17 -0.08 0.10 0.35 0.14 -0.15 -0.05 -0.06 0.05 0.38 0.15 -0.03 -0.19 -0.00 0.00 0.00 -0.12 -0.02 0.09 -0.21 -0.05 0.04 -0.17 -0.02 0.05 0.12 0.01 -0.06 0.14 0.02 0.03 0.07 0.01 -0.04 -0.01 0.01 0.20 0.04 -0.00 -0.16 -0.11 -0.01 0.07 -0.03 -0.00 0.06 -0.07 -0.01 0.17 -0.14 -0.02 -0.02 0.13 0.01 -0.12 0.16 0.02 -0.07 -0.13 -0.02 0.06 0.28 -0.11 -0.06 0.16 0.26 -0.07 -0.10 0.16 0.05 -0.21 0.19 0.04 -0.13 -0.25 0.06 0.13 -0.06 -0.09 0.17 -0.23 0.07 -0.01 0.35 0.02 -0.01 -0.29 0.13 0.09 0.34 -0.03 -0.01 -0.04 0.00 -0.13 0.02 0.05 -0.12 -0.00 0.02 -0.26 -0.00 0.04 0.03 -0.00 -0.03 0.04 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 0.07 0.01 0.00 -0.05 -0.05 -0.04 0.02 0.02 0.01 0.04 -0.00 -0.00 0.06 -0.04 -0.01 -0.00 0.05 -0.00 -0.03 0.08 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -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 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.01 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.00 -0.01 0.04 -0.00 0.02 -0.13 0.00 -0.08 0.50 -0.01 0.02 -0.12 0.00 -0.05 0.32 -0.01 -0.01 0.05 -0.00 -0.02 0.14 -0.00 -0.02 0.11 -0.00 -0.11 0.74 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 0.03 -0.02 0.01 -0.03 0.01 -0.04 0.00 -0.02 0.16 -0.01 0.00 -0.02 -0.00 0.01 -0.04 0.00 -0.01 0.04 -0.00 0.07 -0.44 0.01 -0.01 0.04 0.00 0.04 -0.26 0.01 0.03 -0.18 0.01 -0.03 0.23 -0.01 -0.04 0.26 -0.01 -0.11 0.72 -0.02 0.05 -0.05 0.12 -0.06 -0.02 -0.25 0.11 -0.02 0.26 -0.01 0.04 -0.10 0.07 0.05 0.16 -0.09 0.00 -0.10 0.14 -0.02 0.26 -0.22 0.05 -0.64 0.07 0.04 -0.08 -0.16 -0.00 -0.34 0.00 0.00 0.00 0.00 -0.01 0.01 -0.15 0.01 0.01 -0.06 0.00 -0.04 0.01 -0.00 -0.05 -0.02 0.00 -0.00 -0.02 -0.01 0.06 -0.02 -0.01 -0.04 -0.03 0.00 0.05 -0.01 -0.00 0.05 -0.02 0.00 -0.04 0.01 -0.03 -0.03 0.04 0.00 -0.00 -0.10 -0.01 0.02 -0.08 -0.02 -0.00 0.04 -0.00 -0.02 -0.01 -0.01 -0.05 0.01 -0.02 0.02 0.03 -0.01 0.07 -0.01 0.02 -0.05 -0.01 0.03 -0.05 -0.04 0.00 -0.07 0.15 -0.03 0.41 0.09 -0.02 0.28 0.20 -0.03 0.53 0.16 -0.05 0.58 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.08 0.01 0.01 -0.02 0.01 -0.03 0.01 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 -0.02 -0.01 0.02 -0.00 -0.00 -0.04 0.00 0.01 -0.03 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.02 0.05 0.02 0.02 -0.05 0.00 -0.03 0.00 -0.01 0.09 -0.00 0.02 -0.14 0.00 -0.00 0.04 0.00 0.01 -0.03 -0.00 -0.11 0.67 -0.02 -0.01 0.08 0.00 0.08 -0.53 0.02 -0.00 -0.01 0.00 -0.04 0.32 -0.01 0.05 -0.29 0.01 0.01 -0.10 0.00 -0.09 0.15 0.04 -0.07 0.10 0.03 -0.01 0.03 0.00 -0.07 -0.07 0.02 -0.10 -0.20 0.01 0.15 0.02 -0.04 -0.28 0.01 0.09 0.00 -0.02 -0.02 -0.29 -0.12 0.07 0.14 0.07 -0.03 -0.00 -0.01 0.00 0.24 0.04 -0.02 0.33 0.01 -0.06 0.25 0.02 -0.00 0.16 0.02 -0.06 0.07 0.01 -0.01 -0.04 -0.01 0.15 -0.06 -0.01 -0.12 -0.11 -0.01 0.16 -0.01 0.05 0.14 -0.12 -0.02 -0.14 -0.08 -0.04 -0.14 0.07 0.01 -0.01 -0.33 -0.03 0.07 -0.29 -0.06 -0.02 0.06 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.04 0.00 0.02 -0.04 0.01 -0.06 0.00 -0.03 0.22 -0.01 0.02 -0.11 0.01 0.03 -0.17 0.00 -0.01 0.04 -0.00 -0.04 0.22 -0.00 0.01 -0.04 0.00 -0.11 0.70 -0.03 -0.01 0.05 -0.00 0.00 -0.01 -0.00 -0.07 0.45 -0.01 0.06 -0.38 0.01 0.06 -0.05 0.07 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 -0.09 0.02 0.06 -0.04 -0.02 -0.01 0.06 -0.07 0.04 -0.54 0.18 -0.03 0.56 0.15 0.02 0.21 -0.14 0.01 -0.33 0.00 0.00 0.00 -0.06 -0.01 0.09 -0.18 -0.01 0.06 -0.13 0.01 0.03 0.08 0.01 -0.07 0.04 0.00 -0.01 -0.01 0.00 0.06 -0.02 -0.00 -0.02 -0.04 -0.00 0.05 -0.05 -0.02 0.10 -0.03 -0.01 -0.04 -0.04 -0.01 -0.03 0.02 0.00 -0.01 -0.13 -0.03 0.02 -0.08 -0.01 -0.01 0.02 0.01 -0.02 0.02 -0.05 -0.13 0.04 -0.04 0.05 -0.08 0.00 -0.13 0.05 -0.00 0.08 0.05 0.07 0.05 -0.05 -0.00 0.01 0.28 -0.05 0.48 -0.12 0.02 -0.39 -0.05 0.09 -0.47 -0.01 -0.02 0.13 0.00 0.00 -0.00 -0.10 0.01 0.11 -0.13 -0.04 0.04 -0.19 -0.03 0.11 0.11 0.01 -0.06 0.07 0.01 -0.02 -0.00 0.00 0.08 -0.02 -0.00 -0.02 -0.05 -0.01 0.06 -0.07 -0.00 0.13 -0.05 -0.01 -0.05 -0.07 -0.02 -0.05 0.02 0.00 -0.01 -0.17 -0.02 0.01 -0.09 -0.02 -0.02 0.02 0.00 -0.03 -0.04 0.02 -0.08 0.00 0.00 0.01 0.02 -0.01 0.03 -0.03 0.02 -0.08 0.01 -0.01 0.05 0.03 -0.01 0.06 0.12 -0.04 0.49 0.14 -0.01 0.45 -0.08 0.01 -0.27 -0.10 0.01 -0.38 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.06 0.04 0.06 0.08 0.04 -0.08 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.02 -0.01 0.02 0.01 -0.01 0.06 -0.00 -0.01 0.15 -0.04 0.01 -0.03 0.00 0.04 -0.11 0.03 0.01 -0.01 0.00 0.08 -0.39 0.02 -0.01 0.16 -0.01 -0.00 0.08 0.00 -0.02 0.01 -0.04 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.02 0.01 -0.05 0.01 -0.01 0.03 0.01 -0.00 0.03 0.07 -0.02 0.26 0.08 -0.01 0.24 -0.05 0.01 -0.14 -0.06 0.01 -0.20 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.02 0.01 0.01 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.05 -0.02 0.00 -0.05 0.02 0.02 -0.11 0.01 0.06 -0.29 -0.02 -0.01 0.06 -0.00 -0.02 0.23 0.02 0.01 0.03 -0.00 -0.10 0.70 -0.02 0.05 -0.30 0.00 0.03 -0.15 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.10 -0.03 -0.01 -0.10 0.01 0.00 0.05 0.02 0.00 0.08 -0.00 0.00 0.00 -0.00 0.02 0.02 0.08 -0.01 0.02 0.02 -0.01 0.09 0.03 -0.00 -0.03 -0.02 -0.00 0.00 -0.13 -0.03 -0.29 -0.08 0.01 0.31 -0.04 0.00 0.15 0.10 0.02 -0.45 -0.07 -0.03 -0.14 0.24 -0.01 0.46 0.25 0.04 -0.02 0.04 0.00 0.17 -0.02 0.10 -0.18 0.26 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 0.07 -0.01 0.01 -0.05 -0.00 0.02 -0.12 0.02 0.02 -0.11 0.01 0.07 -0.45 0.00 -0.02 0.05 -0.00 -0.05 0.36 -0.02 -0.11 0.72 -0.01 0.04 -0.29 0.01 0.02 -0.03 -0.03 0.01 -0.02 -0.01 0.00 0.04 0.04 0.03 -0.09 -0.04 -0.02 -0.02 0.00 -0.03 0.02 0.04 0.13 0.01 0.08 0.08 -0.10 0.08 -0.12 0.02 0.08 -0.09 0.15 -0.10 0.00 0.00 0.00 -0.01 0.19 -0.01 0.37 -0.24 -0.48 -0.28 -0.26 0.50 -0.00 -0.07 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.09 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.03 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.06 -0.03 0.01 -0.11 0.03 -0.01 0.09 0.08 -0.03 0.28 -0.13 0.03 -0.35 0.21 -0.05 0.61 -0.16 0.03 -0.54 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.03 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.01 0.04 0.19 0.00 -0.04 0.01 0.02 0.07 -0.11 -0.03 0.01 0.04 0.00 -0.10 -0.02 0.03 -0.07 -0.10 0.02 0.07 -0.12 -0.02 -0.06 0.06 0.03 -0.11 -0.00 0.03 -0.00 -0.01 0.00 0.01 -0.04 -0.03 -0.00 0.04 0.06 0.07 0.05 -0.13 0.01 0.01 0.02 0.01 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.04 0.00 0.00 0.12 0.19 0.02 -0.10 -0.04 -0.01 -0.15 0.50 0.09 0.15 -0.18 -0.03 0.05 0.36 0.06 0.29 0.18 0.02 -0.32 -0.18 -0.02 0.18 0.02 -0.04 -0.01 0.07 0.29 0.00 -0.04 0.01 0.02 0.11 -0.16 -0.05 -0.00 0.04 0.00 -0.16 -0.02 0.05 -0.11 -0.13 0.03 0.11 -0.18 -0.05 -0.10 0.07 0.05 -0.17 0.01 0.04 -0.00 -0.01 0.00 0.04 -0.05 -0.02 0.05 0.07 0.11 0.16 0.07 -0.15 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.04 -0.00 0.01 -0.06 -0.01 0.03 -0.01 -0.00 -0.10 -0.15 -0.03 0.08 0.02 0.01 0.13 -0.44 -0.08 -0.15 0.15 0.02 -0.04 -0.32 -0.06 -0.25 -0.19 -0.01 0.28 0.16 0.02 -0.15 0.01 -0.13 -0.01 -0.02 0.03 0.01 -0.02 -0.02 0.02 -0.08 -0.00 0.02 0.02 0.17 0.01 0.14 -0.01 -0.04 -0.40 -0.46 0.09 -0.43 -0.28 0.15 -0.25 0.30 0.09 0.17 -0.19 -0.07 0.00 0.00 -0.00 0.01 0.03 -0.04 0.05 -0.02 -0.09 0.00 -0.02 0.04 0.01 -0.01 0.03 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.04 -0.01 0.02 0.01 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.04 0.04 -0.01 0.02 0.02 0.00 0.04 -0.03 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.05 -0.10 -0.02 -0.07 -0.08 -0.02 -0.05 0.03 0.01 0.04 0.04 0.01 0.05 -0.09 -0.02 -0.04 0.06 0.01 -0.06 0.01 -0.00 -0.08 -0.44 -0.06 0.18 -0.05 -0.01 -0.02 0.40 0.07 0.10 0.05 0.01 0.08 0.03 0.00 -0.08 -0.38 -0.06 0.21 0.09 0.03 0.56 0.00 0.03 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.00 0.12 0.12 -0.02 0.02 0.02 0.07 0.17 -0.08 -0.06 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.13 -0.02 -0.26 -0.24 -0.05 -0.27 -0.24 -0.06 -0.20 0.09 0.02 0.28 0.15 0.02 -0.01 0.03 0.00 -0.01 -0.03 -0.00 0.02 -0.04 -0.00 0.08 0.07 0.01 -0.03 -0.04 -0.01 -0.06 -0.57 -0.11 -0.24 0.02 0.00 -0.03 -0.12 -0.02 0.05 0.15 0.02 -0.18 0.01 -0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.03 0.01 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.02 0.01 0.03 0.02 0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.06 0.01 -0.06 0.04 0.00 -0.02 -0.23 -0.04 -0.11 0.01 0.00 0.04 -0.34 -0.06 -0.16 0.46 0.06 -0.31 0.06 0.03 0.68 0.01 -0.09 -0.01 -0.08 -0.07 0.02 -0.01 0.04 0.01 0.07 0.00 -0.02 -0.03 0.00 0.01 0.02 0.06 -0.00 -0.15 -0.24 0.03 0.41 0.27 -0.12 -0.37 0.14 0.13 -0.03 0.64 0.06 0.00 0.00 -0.00 0.00 -0.05 -0.02 0.01 0.04 0.10 -0.05 0.02 -0.15 0.00 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.03 -0.02 0.00 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.04 -0.01 -0.01 -0.00 0.04 0.00 -0.27 -0.19 0.07 -0.26 -0.21 0.07 0.57 -0.24 -0.20 -0.06 0.58 0.06 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.02 -0.07 -0.01 0.01 -0.03 -0.00 -0.01 0.04 0.01 0.01 -0.48 -0.07 0.27 0.02 0.00 -0.03 -0.36 -0.06 -0.16 0.03 0.00 -0.00 0.59 0.10 0.25 0.24 0.03 -0.18 0.03 0.00 -0.04 0.01 -0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.06 0.02 -0.01 -0.04 -0.00 0.02 -0.00 -0.01 0.01 0.01 -0.00 0.24 0.15 -0.06 -0.20 -0.20 0.07 0.05 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.00 0.58 0.13 0.31 -0.52 -0.03 -0.30 -0.01 0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.08 0.07 0.03 0.12 0.00 -0.04 0.21 0.03 -0.08 0.04 0.00 -0.01 -0.04 -0.06 0.01 -0.03 0.01 0.01 -0.52 -0.26 0.14 -0.08 -0.10 0.01 -0.27 0.02 0.08 -0.02 -0.11 0.00 -0.00 -0.00 0.00 -0.07 -0.01 0.05 -0.10 0.01 0.07 -0.61 -0.08 -0.11 -0.01 0.02 0.01 0.00 -0.00 -0.04 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.03 0.02 0.03 -0.00 -0.00 0.01 0.10 0.02 0.07 -0.00 -0.00 0.00 -0.09 -0.02 -0.03 0.02 0.00 -0.01 -0.01 0.00 -0.04 0.00 0.03 0.00 0.09 -0.03 -0.03 -0.07 -0.09 0.03 -0.06 -0.00 0.02 0.00 0.04 0.00 -0.02 0.03 0.01 -0.37 -0.26 0.10 0.44 0.40 -0.10 0.27 -0.07 -0.09 0.01 -0.25 -0.02 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.43 0.03 0.08 -0.10 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.06 0.03 -0.05 0.00 -0.00 -0.01 -0.09 -0.01 -0.05 -0.00 -0.00 -0.00 0.06 0.01 0.02 -0.06 -0.01 0.03 0.00 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.09 -0.08 0.01 -0.07 0.01 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.04 -0.19 -0.03 -0.04 -0.13 -0.00 -0.04 -0.02 -0.00 -0.05 0.02 0.01 0.20 -0.01 -0.00 -0.04 0.04 0.01 -0.02 -0.05 -0.01 -0.03 0.46 0.06 -0.35 0.04 0.00 -0.06 -0.44 -0.08 -0.26 -0.01 -0.00 0.01 0.21 0.04 0.08 -0.36 -0.05 0.21 -0.00 0.00 0.16 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.03 -0.03 0.01 0.00 0.02 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.11 0.09 -0.04 0.12 -0.03 -0.04 0.01 -0.07 -0.01 0.00 -0.00 -0.00 0.15 0.02 0.04 -0.39 -0.10 -0.21 -0.43 -0.01 -0.23 -0.05 -0.01 0.01 0.03 0.01 0.10 0.08 0.01 -0.10 -0.09 -0.02 -0.07 -0.02 -0.00 -0.02 -0.20 -0.03 0.07 0.02 0.00 -0.02 0.15 0.02 0.05 0.02 0.01 0.14 -0.29 -0.05 -0.14 0.23 0.03 -0.17 -0.03 -0.02 -0.40 -0.22 -0.19 0.05 0.27 -0.13 -0.09 -0.09 0.35 0.05 -0.22 -0.19 0.05 0.25 -0.10 -0.09 -0.03 0.29 0.03 0.11 0.08 -0.03 0.06 0.05 -0.02 -0.16 0.07 0.05 0.02 -0.19 -0.02 0.00 0.00 -0.00 0.04 -0.04 -0.01 -0.40 -0.01 -0.05 0.38 0.08 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.03 -0.02 -0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.06 -0.02 -0.03 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 -0.03 0.05 0.01 0.02 -0.00 -0.00 0.01 0.01 -0.00 0.06 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.04 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.03 0.01 0.01 0.00 -0.00 0.02 -0.02 -0.01 0.10 0.07 -0.04 0.14 -0.04 -0.05 0.02 -0.06 -0.01 0.00 -0.00 -0.00 0.15 0.02 0.03 -0.42 -0.16 -0.29 -0.50 0.02 -0.31 -0.00 0.00 0.03 -0.03 -0.01 -0.11 -0.09 -0.01 0.09 0.02 0.00 0.04 0.03 0.01 0.01 0.25 0.04 -0.13 -0.01 -0.00 0.05 0.05 0.01 0.06 -0.00 -0.00 -0.13 0.23 0.04 0.10 -0.05 -0.00 0.09 0.04 0.01 0.28 -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 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.06 -0.07 0.11 0.12 -0.06 -0.10 0.12 0.21 0.03 0.01 -0.13 -0.02 0.10 -0.10 -0.01 0.07 -0.13 -0.02 -0.11 -0.02 -0.01 -0.12 0.41 0.06 -0.28 -0.01 0.00 0.09 0.33 0.05 0.11 0.07 0.01 0.05 0.35 0.06 0.03 0.45 0.06 -0.21 0.07 0.01 -0.15 0.03 -0.01 -0.01 -0.03 -0.00 0.01 -0.00 0.02 -0.00 0.01 -0.02 -0.00 -0.03 0.00 0.01 0.00 0.03 0.00 -0.02 -0.05 0.00 0.05 0.00 -0.01 0.10 -0.06 -0.04 0.02 -0.13 -0.01 0.00 -0.00 -0.00 0.06 -0.00 -0.07 -0.31 0.43 0.44 -0.16 -0.42 0.49 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.01 -0.06 -0.01 0.05 0.02 0.00 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.08 -0.01 0.05 -0.01 -0.00 0.06 -0.13 0.01 0.04 0.11 0.07 -0.03 -0.04 -0.15 -0.00 -0.08 0.06 0.03 0.15 0.03 -0.04 0.00 -0.14 -0.01 0.18 0.28 -0.03 0.01 0.16 0.01 -0.34 0.25 0.12 -0.08 0.59 0.07 -0.00 -0.00 0.00 0.05 0.04 -0.02 -0.03 0.16 0.13 -0.27 -0.20 0.17 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.03 -0.00 0.02 -0.00 0.00 0.03 0.02 0.02 -0.00 0.01 -0.02 -0.00 -0.03 0.00 0.01 0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.07 -0.04 0.02 -0.07 -0.05 0.02 -0.07 0.02 0.02 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.10 0.09 0.08 -0.07 -0.10 0.09 -0.00 -0.00 -0.04 0.00 0.00 0.08 -0.20 -0.03 -0.01 0.21 0.03 -0.02 0.28 0.04 0.05 0.07 0.01 -0.21 -0.21 -0.03 0.03 -0.16 -0.03 -0.22 -0.03 -0.00 0.02 -0.41 -0.07 -0.29 0.16 0.02 -0.25 -0.08 -0.03 -0.48 -0.14 -0.15 0.03 -0.05 0.14 0.03 0.22 -0.04 -0.07 -0.10 -0.12 0.02 -0.10 0.10 0.04 0.12 0.04 -0.04 0.42 0.27 -0.11 0.43 0.29 -0.11 0.42 -0.11 -0.14 0.15 0.06 -0.04 0.00 -0.00 -0.00 -0.07 0.00 0.02 0.05 -0.03 0.01 -0.07 0.01 0.02 0.02 0.00 -0.01 -0.02 -0.00 0.02 -0.02 -0.00 -0.00 0.04 0.01 0.00 0.04 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.06 -0.01 -0.04 -0.01 -0.00 0.02 -0.07 -0.01 -0.05 -0.01 -0.00 -0.02 -0.02 -0.01 -0.09 -0.02 -0.02 0.00 -0.00 0.01 0.00 0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.00 0.04 0.03 -0.01 0.03 0.01 -0.01 0.04 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.05 0.16 0.17 0.09 -0.13 0.20 -0.22 -0.04 -0.03 0.36 0.06 0.04 -0.02 -0.00 0.02 -0.04 -0.01 -0.11 -0.11 -0.02 -0.02 0.29 0.04 -0.16 -0.17 -0.02 0.17 0.37 0.06 0.05 0.11 0.01 -0.12 0.25 0.04 0.15 0.39 0.05 -0.21 0.15 0.03 0.10 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.02 0.05 0.05 0.04 -0.04 0.06 -0.09 -0.01 0.02 0.12 0.01 -0.24 -0.13 -0.01 0.19 0.08 0.02 0.12 -0.10 -0.02 -0.23 0.44 0.06 -0.17 0.02 -0.00 -0.18 -0.13 -0.02 0.01 0.06 0.02 0.37 0.29 0.04 -0.08 -0.15 -0.03 -0.09 0.00 -0.01 -0.48 -0.02 -0.21 -0.01 -0.13 0.16 0.05 0.03 -0.33 -0.04 0.06 0.22 -0.00 0.15 -0.24 -0.07 -0.07 0.42 0.05 0.16 -0.11 -0.06 -0.28 -0.04 0.09 -0.28 -0.09 0.08 0.01 -0.46 -0.04 0.00 0.00 -0.00 0.00 0.03 0.01 0.12 -0.01 -0.02 -0.17 -0.04 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 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 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 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.07 -0.10 -0.08 -0.08 0.08 -0.10 0.05 0.01 0.00 -0.23 -0.04 -0.01 0.27 0.04 -0.05 0.35 0.05 0.04 -0.29 -0.05 -0.09 -0.16 -0.02 0.24 -0.32 -0.05 0.10 -0.21 -0.04 -0.25 0.14 0.02 0.02 0.28 0.05 0.17 0.22 0.03 -0.28 0.15 0.02 -0.08 -0.29 -0.16 0.08 0.30 -0.04 -0.09 -0.25 -0.04 0.07 0.34 0.17 -0.09 -0.33 0.03 0.11 0.15 0.05 -0.04 0.21 0.24 -0.05 -0.23 -0.31 0.05 0.25 -0.23 -0.09 0.18 -0.03 -0.06 -0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.06 -0.05 -0.48 0.36 -0.21 0.65 0.41 -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 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.09 0.01 0.08 0.62 -0.50 -0.17 0.47 0.32 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.02 0.03 0.00 -0.07 -0.08 -0.02 -0.14 0.01 0.00 0.02 -0.10 -0.01 0.22 -0.02 -0.00 0.00 -0.36 -0.03 0.80 -0.17 -0.03 -0.26 0.22 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.04 0.02 0.00 -0.03 -0.04 -0.01 -0.06 -0.03 -0.01 -0.05 0.23 0.02 -0.49 0.00 0.00 0.00 -0.17 -0.01 0.37 0.40 0.08 0.60 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.06 0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.01 -0.04 -0.34 -0.03 0.72 0.02 0.00 0.00 -0.01 -0.00 0.03 0.31 0.06 0.46 -0.21 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.06 -0.02 0.01 0.03 -0.00 -0.01 -0.00 0.00 -0.03 0.05 0.01 -0.53 0.73 0.22 -0.12 -0.31 0.01 0.11 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.39 0.08 0.62 -0.01 -0.00 -0.01 -0.03 -0.00 0.05 -0.06 -0.01 0.01 -0.01 -0.00 0.01 0.08 0.02 0.12 0.64 0.10 -0.06 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.02 0.04 -0.00 -0.06 -0.01 0.02 -0.23 0.32 0.09 0.16 -0.22 -0.07 -0.18 -0.43 0.02 0.69 0.09 -0.21 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 0.05 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.35 -0.07 -0.54 -0.01 -0.00 -0.02 -0.03 -0.00 0.07 -0.06 -0.01 0.00 0.10 0.01 -0.22 0.10 0.02 0.15 0.68 0.10 -0.06 0.04 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.06 0.00 -0.01 0.00 0.00 -0.39 0.56 0.16 -0.10 0.14 0.04 0.25 0.63 -0.03 0.11 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 0.00 -0.06 -0.01 0.02 0.32 -0.46 -0.14 -0.07 0.09 0.03 0.17 0.42 -0.02 0.63 0.08 -0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 6 6 6 6 1 1 1 1 35 6 1 1 7 6 6 6 6 1 6 1 6 1 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 24 25 26 6 6 6 6 6 6 1 1 1 1 35 6 1 1 7 6 6 6 6 1 6 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 78.91834 12.00000 1.00783 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 260.00749 2162.86353 7417.97802 8789.27278 0.9996 0.02809 -0.00329 -0.02805 0.99954 0.0118 0.00362 -0.0117 0.99993 asymmetric 1 0.04005 0.01168 0.00985 0.83442 0.24329 0.20533 527681.4 37.05 54.77 97.38 165.67 196.67 242.63 324.65 371.62 385.97 463.52 600.34 620.20 642.67 667.75 740.24 776.08 791.51 883.01 905.43 962.77 1012.09 1047.81 1069.40 1095.57 1138.15 1186.08 1214.79 1242.18 1292.47 1383.20 1384.42 1390.03 1401.20 1426.69 1447.91 1484.60 1487.25 1531.88 1552.95 1582.24 1606.76 1620.07 1637.75 1664.31 1725.34 1762.59 1835.90 1855.88 1942.67 1972.87 1987.39 2033.15 2086.29 2104.66 2143.72 2161.42 2229.73 2274.32 2355.04 2388.15 2395.87 4067.25 4114.23 4463.36 4469.09 4495.31 4515.08 4531.34 4537.00 4538.84 4550.89 4563.89 0.200983 0.213647 0.214591 0.159359 -3129.537798 -3129.525135 -3129.524191 -3129.579422 134.065 49.183 116.244 0.000 0.000 0.000 0.889 2.981 42.566 0.889 2.981 33.311 132.288 43.221 40.367 1 0.593 1.985 6.133 2 0.594 1.982 5.357 3 0.598 1.970 4.220 4 0.608 1.937 3.180 5 0.614 1.917 2.850 6 0.625 1.881 2.451 7 0.650 1.802 1.913 8 0.667 1.749 1.673 9 0.673 1.731 1.607 10 0.707 1.631 1.299 11 0.780 1.433 0.901 12 0.792 1.403 0.855 13 0.806 1.368 0.806 14 0.822 1.330 0.754 15 0.870 1.218 0.623 16 0.894 1.163 0.567 17 0.905 1.139 0.544 18 0.973 1.003 0.427 0.500992e-73 -73.300169 -168.779876 0.139835e+20 19.145617 44.084412 0.715186e-88 -88.145581 -202.962701 1 0.804260e+01 0.905396 2.084752 2 0.543652e+01 0.735321 1.693139 3 0.304821e+01 0.484044 1.114553 4 0.177676e+01 0.249628 0.574789 5 0.148886e+01 0.172852 0.398007 6 0.119558e+01 0.077578 0.178631 7 0.874534e+00 -0.058224 -0.134065 8 0.752620e+00 -0.123424 -0.284194 9 0.721064e+00 -0.142026 -0.327027 10 0.582749e+00 -0.234519 -0.539999 11 0.421697e+00 -0.375000 -0.863469 12 0.403870e+00 -0.393758 -0.906661 13 0.384947e+00 -0.414599 -0.954651 14 0.365233e+00 -0.437431 -1.007221 15 0.315317e+00 -0.501253 -1.154178 16 0.293891e+00 -0.531814 -1.224547 17 0.285232e+00 -0.544802 -1.254453 18 0.239861e+00 -0.620040 -1.427695 0.199620e+05 4.300205 9.901587 1 0.855813e+01 0.932379 2.146881 2 0.595946e+01 0.775207 1.784980 3 0.358894e+01 0.554966 1.277857 4 0.234577e+01 0.370285 0.852613 5 0.207057e+01 0.316090 0.727824 6 0.179592e+01 0.254287 0.585518 7 0.150738e+01 0.178222 0.410371 8 0.140357e+01 0.147234 0.339018 9 0.137746e+01 0.139079 0.320240 10 0.126785e+01 0.103068 0.237324 11 0.115409e+01 0.062238 0.143308 12 0.114274e+01 0.057946 0.133427 13 0.113102e+01 0.053470 0.123118 14 0.111919e+01 0.048903 0.112604 15 0.109112e+01 0.037873 0.087206 16 0.107998e+01 0.033414 0.076938 17 0.107564e+01 0.031665 0.072912 18 0.105456e+01 0.023070 0.053121 0.100000e+01 0.000000 0.000000 0.164791e+09 8.216933 18.920187 0.425089e+07 6.628479 15.262638 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6903 -0.2951 1.6253 9.8301 -132.3516 -104.9498 -107.4270 6.5274 -4.1545 1.7885 -17.4421 9.9597 7.4824 6.5274 -4.1545 1.7885 229.0872 -58.4069 4.3766 46.5480 -23.9611 -9.8392 16.0983 -26.8167 2.6732 -2.3270 -5745.6609 -1029.1870 -456.0848 11.6201 -70.0730 -35.7553 -1.9737 0.4044 -3.1089 -1125.9116 -993.4825 -277.9323 -6.7320 -6.6378 -35.7996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3129.7387816 0. 0. 0. 6.916E-9 7.716E-6 0.2009832 0.2136467 -3129.5251349 -3129.5241907 -3129.5794222 -13.6730761,5.9054672,7.7676088,-4.0958615,1.7869397,-0.8831451 C01 [X(C13H11Br1N1)] -3.8512197 -0.2318038 -0.2675447 -0.0960014 0.01972 -0.0276348 0.0762435 -0.1749979 0.0330168 -0.0977995 0.091814 -0.1241878 0.1130662 -0.2436004 0.182173 -0.2025798 0.5734736 -0.6338315 0.1873901 -0.6943901 0.5412302 0.3151276 -0.0297558 -0.0893083 -0.1005905 -0.1576031 0.2090776 0.1228712 0.1720333 -0.2246768 -0.0360068 -0.0609344 0.0108237 0.1028932 -0.0565344 -0.1613042 -0.1093265 -0.0726175 0.0232794 -0.0529019 -0.0068474 -0.0481859 -0.0415869 -0.0321788 -0.0825734 -0.0077012 -0.106522 0.0011654 -0.0050863 -0.0234902 -0.0732297 -0.0607642 -0.1023525 -0.0033829 -0.0213437 -0.034421 -0.093461 0.0436822 -0.0211323 0.073771 -0.0431696 0.097612 0.0678225 0.1024558 0.055789 0.0115268 0.036735 -0.0387612 0.1215878 -0.0246 0.0703531 0.0770329 0.0938095 0.0841075 -0.03154 0.0551988 0.0737907 -0.0432474 0.0904293 -0.0104948 0.1268034 -0.0486128 0.130212 0.0115849 -0.1054843 0.0994202 0.0272539 0.0993058 0.0693362 0.0255056 0.037831 0.021262 0.0939058 -0.1264381 0.1491745 -0.1287497 0.1333847 -0.4182414 0.3238155 -0.1029469 0.3382927 -0.3738416 1.2026806 0.1075985 0.1636468 0.4591877 0.5164105 0.1509924 0.502479 0.0268355 0.7347649 -0.1973842 0.0285667 0.0028392 -0.3230169 -0.2961443 -0.0671505 -0.1087343 0.060349 0.0038359 -0.1402283 0.0283724 0.0824221 -0.1093381 0.0093922 0.0653797 -0.2782676 0.0482215 -0.4193107 -3.4122226 0.2850248 -0.3497076 0.5945477 -0.7726552 -0.0111695 -0.1501313 -0.0514837 -0.7052164 2.831905 -0.3889047 0.2497053 -0.9546421 0.2608011 -0.2426739 -0.2105393 -0.1298167 0.0937856 -1.0051953 -0.1632572 -0.3010542 0.8205036 -0.314523 0.3073254 0.6580171 0.0533813 -0.1849193 -0.9397101 0.2584604 0.1204381 -0.3206121 -0.1286634 0.1304098 -0.4765411 0.2993508 -0.1758214 0.9079253 0.2671856 0.5333048 -0.0575895 0.0797989 0.1842141 0.2187538 0.2779506 0.2135789 -0.0299177 -0.0624195 -0.1233196 -0.0593319 0.0604919 -0.134535 -0.1184239 -0.1355121 0.0097775 0.5677714 -0.4134831 -0.2305899 -0.2772205 0.2939465 0.3529797 -0.0941698 0.3062393 0.1574059 0.0383846 0.113931 0.0877646 0.0562187 -0.0545296 -0.1648876 0.034742 -0.156346 -0.0182923 -0.6851626 -0.0681949 -0.1429728 0.0373207 -0.5707042 -0.2129838 -0.0499703 -0.2407458 -0.602504 0.0224209 0.0918036 0.0669148 0.127987 -0.07211 -0.1605871 0.1037634 -0.1714069 -0.0236131 -0.0647375 -0.0883999 -0.138137 -0.1140046 0.0332899 -0.123086 -0.1640662 -0.1153239 -0.0326591 -0.2384202 0.0861328 -0.026508 0.091025 0.0968266 -0.05621 -0.0235385 -0.0572528 0.1142023 319.9945926|-44.2623624|185.7361724|12.5839922|-12.2292768|192.7140155 0.000006486 -0.000012597 -0.000007230 -0.000004784 -0.000014225 -0.000000688 -0.000005680 0.000003000 -0.000001832 0.000008133 -0.000002950 0.000003367 -0.000013981 -0.000004279 0.000005914 0.000006048 -0.000001557 -0.000005965 -0.000005678 -0.000014593 -0.000005823 0.000001077 0.000007493 0.000002597 -0.000000605 0.000004272 0.000003030 -0.000006131 -0.000009493 0.000000273 0.000001823 -0.000007228 -0.000013545 0.000014559 0.000003813 0.000022740 -0.000001363 0.000000549 -0.000008552 0.000004468 0.000006793 -0.000017495 -0.000002569 0.000001378 -0.000004778 0.000010365 -0.000010133 0.000005407 -0.000001621 0.000016126 0.000000253 -0.000014724 -0.000000330 0.000004341 0.000002246 0.000004417 0.000000843 0.000005590 0.000008566 -0.000006708 0.000003173 -0.000005774 0.000001048 -0.000006381 -0.000003466 0.000009208 -0.000007686 0.000014221 0.000004007 0.000005491 0.000010675 -0.000005760 -0.000002883 -0.000000838 0.000010415 0.000004625 0.000006161 0.000004932 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C13H11BrN)] UM06 def2SVPP SP #UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfn 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=I.chk #UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=Ultra 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=148,74=-54,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148/2 99/5=1,6=100,9=1/99 I wfn Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "I.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 267 A 250 A 250 474 267 66 66 1186.4568107911 26 26 26 1.00e+00 60 F 0.000000 1.394970 0.000000 2.449002 1.400457 0.000000 2.773323 2.382295 1.400733 0.000000 2.408848 2.770043 2.446356 1.393325 0.000000 1.393482 2.409670 2.832136 2.410885 1.393955 0.000000 1.095883 2.161086 3.433447 3.869105 3.407391 2.166741 0.000000 3.871506 3.376153 2.147146 1.098188 2.160873 3.406175 4.967272 0.000000 3.405546 3.866128 3.432526 2.161117 1.096143 2.164163 4.318576 2.487669 0.000000 2.158303 3.403076 3.928175 3.409850 2.168844 1.096062 2.494026 4.318304 2.505323 0.000000 2.829814 1.906672 2.882428 4.165444 4.675678 4.144567 2.908200 5.028891 5.771803 4.986874 0.000000 3.845120 2.559151 1.506556 2.519272 3.815906 4.337448 4.719187 2.691745 4.679987 5.433441 3.220119 0.000000 4.118684 2.763603 2.140711 3.328319 4.519607 4.836971 4.838768 3.603976 5.446354 5.913347 2.858046 1.123347 0.000000 4.560658 3.411202 2.129474 2.597851 3.980034 4.786703 5.523537 2.330013 4.653733 5.860443 4.266449 1.123763 1.772010 0.000000 4.439618 3.200000 2.405558 3.311800 4.518452 4.982539 5.225161 3.425704 5.347922 6.041834 3.551430 1.427760 2.140152 2.139230 0.000000 5.716482 4.418550 3.632723 4.515886 5.789826 6.301992 6.452123 4.444271 6.571773 7.368044 4.410344 2.335695 2.672536 2.711012 1.332185 0.000000 6.535175 5.171982 4.309196 5.186009 6.544002 7.126723 7.281787 4.985866 7.300125 8.219937 5.040591 2.813180 2.749602 2.822372 2.479157 1.440915 0.000000 6.652933 5.442942 4.795209 5.605805 6.784876 7.246315 7.308533 5.527549 7.525872 8.261067 5.286718 3.675617 4.047333 4.075078 2.392035 1.441259 2.419145 0.000000 7.893976 6.523453 5.699350 6.551676 7.915179 8.509841 8.602469 6.282128 8.641600 9.601068 6.215814 4.206680 4.074498 4.149326 3.730786 2.479340 1.394093 2.771790 0.000000 6.265125 4.913083 4.001878 4.850161 6.213493 6.821089 7.038701 4.640117 6.960588 7.914576 4.886192 2.526976 2.240236 2.325211 2.783732 2.201805 1.097289 3.431021 2.144369 0.000000 7.983095 6.731538 6.065406 6.878632 8.105636 8.601019 8.617154 6.709736 8.823195 9.627247 6.409987 4.816452 5.030494 5.073267 3.670572 2.480797 2.786729 1.382051 2.396563 3.883331 0.000000 6.423022 5.354337 4.838585 5.571057 6.602996 6.982749 7.028228 5.585633 7.323458 7.929942 5.281356 4.006324 4.526787 4.534861 2.586513 2.168074 3.412154 1.099941 3.871710 4.340902 2.160156 0.000000 8.567139 7.232751 6.481867 7.321512 8.640224 9.199264 9.231850 7.069346 9.357090 10.267861 6.847994 5.065419 5.075173 5.137301 4.230167 2.900170 2.442498 2.433537 1.396863 3.417502 1.408154 3.431580 0.000000 8.578059 7.198404 6.354935 7.183576 8.563469 9.187002 9.288277 6.864561 9.268698 10.283059 6.858220 4.850157 4.566763 4.649545 4.622973 3.462789 2.149677 3.872372 1.100640 2.440290 3.399893 4.972265 2.160796 0.000000 8.725466 7.535630 6.938655 7.714877 8.879003 9.338988 9.312783 7.558876 9.572451 10.327374 7.172644 5.782357 6.044239 6.080289 4.535345 3.464495 3.886729 2.143590 3.399030 4.983396 1.100067 2.475074 2.172956 4.316832 0.000000 9.652879 8.312430 7.569498 8.399368 9.725920 10.295402 10.300372 8.111188 10.426857 11.364580 7.852160 6.138665 6.097644 6.162654 5.326763 3.996976 3.438173 3.429249 2.179137 4.318262 2.188349 4.339906 1.096806 2.506896 2.520209 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344221 0.2432929 0.2053345 2 -3129.73878160 -0.0000 PT218.700S 2024-01-24T19:13:01.000 GINC-C202-12 UVIQOSKI 2024-01-24T00:00:00.000 0 I wfn -1 1 Version=ES64L-G16RevC.01 HF=-3129.7387816 S2=0. S2-1=0. S2A=0. RMSD=8.217e-09 PG=C01 [X(C13H11Br1N1)] 0 -3.3433080808 1.712821605 1.1633682471 0 -2.0577969435 1.2025685616 0.981586374 0 -1.2191282523 1.6356684786 -0.0529852445 0 -1.731833043 2.6257798626 -0.9008449551 0 -3.0109259794 3.1537923586 -0.7381248217 0 -3.8221543635 2.6948133299 0.2983879166 0 -3.9677063173 1.3403915178 1.9833574199 0 -1.0909040489 2.9882461669 -1.71561249 0 -3.3759732334 3.9272590805 -1.4237036144 0 -4.8315406545 3.0981196763 0.4392233615 0 -1.4721487435 -0.1361019561 2.2064841856 0 0.1928260673 1.142798454 -0.2351220696 0 0.1911257064 0.0262152228 -0.1120497494 0 0.4629201863 1.2989049543 -1.314716087 0 1.0677948222 1.8144912085 0.6713863244 0 2.3415342418 1.4258591656 0.6357401161 0 2.9106666343 0.416765897 -0.2210299878 0 3.2913624571 2.0520265793 1.5205943021 0 4.2646578481 0.0878965294 -0.175787098 0 2.2696996555 -0.1147652535 -0.9356475989 0 4.6304803931 1.711386464 1.5487324577 0 2.8977411906 2.8297963207 2.1914193758 0 5.1531370394 0.7174410995 0.6991436984 0 4.6392706772 -0.6924651615 -0.8555739402 0 5.2985195947 2.2309300806 2.2515455425 0 6.2164181562 0.4494350677 0.7234126149 Gaussian 16 24-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C13H11BrN)] UM06 def2SVPP SP #UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=UltraFineGrid POP=NONE #SCF=Tight geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=I.chk #UM06/Def2svpp SCRF=(PCM,solvent=n,n-dimethylformamide) Integral=Ultra 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2201,72=148,74=-54,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=148/2 99/5=1,6=200,9=1/99 I wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "I.chk" Charge = -1 Multiplicity = 1 def2SVPP (5D, 7F) 267 A 250 A 250 474 267 66 66 1186.4568107911 26 26 26 1.00e+00 60 F 0.000000 1.394970 0.000000 2.449002 1.400457 0.000000 2.773323 2.382295 1.400733 0.000000 2.408848 2.770043 2.446356 1.393325 0.000000 1.393482 2.409670 2.832136 2.410885 1.393955 0.000000 1.095883 2.161086 3.433447 3.869105 3.407391 2.166741 0.000000 3.871506 3.376153 2.147146 1.098188 2.160873 3.406175 4.967272 0.000000 3.405546 3.866128 3.432526 2.161117 1.096143 2.164163 4.318576 2.487669 0.000000 2.158303 3.403076 3.928175 3.409850 2.168844 1.096062 2.494026 4.318304 2.505323 0.000000 2.829814 1.906672 2.882428 4.165444 4.675678 4.144567 2.908200 5.028891 5.771803 4.986874 0.000000 3.845120 2.559151 1.506556 2.519272 3.815906 4.337448 4.719187 2.691745 4.679987 5.433441 3.220119 0.000000 4.118684 2.763603 2.140711 3.328319 4.519607 4.836971 4.838768 3.603976 5.446354 5.913347 2.858046 1.123347 0.000000 4.560658 3.411202 2.129474 2.597851 3.980034 4.786703 5.523537 2.330013 4.653733 5.860443 4.266449 1.123763 1.772010 0.000000 4.439618 3.200000 2.405558 3.311800 4.518452 4.982539 5.225161 3.425704 5.347922 6.041834 3.551430 1.427760 2.140152 2.139230 0.000000 5.716482 4.418550 3.632723 4.515886 5.789826 6.301992 6.452123 4.444271 6.571773 7.368044 4.410344 2.335695 2.672536 2.711012 1.332185 0.000000 6.535175 5.171982 4.309196 5.186009 6.544002 7.126723 7.281787 4.985866 7.300125 8.219937 5.040591 2.813180 2.749602 2.822372 2.479157 1.440915 0.000000 6.652933 5.442942 4.795209 5.605805 6.784876 7.246315 7.308533 5.527549 7.525872 8.261067 5.286718 3.675617 4.047333 4.075078 2.392035 1.441259 2.419145 0.000000 7.893976 6.523453 5.699350 6.551676 7.915179 8.509841 8.602469 6.282128 8.641600 9.601068 6.215814 4.206680 4.074498 4.149326 3.730786 2.479340 1.394093 2.771790 0.000000 6.265125 4.913083 4.001878 4.850161 6.213493 6.821089 7.038701 4.640117 6.960588 7.914576 4.886192 2.526976 2.240236 2.325211 2.783732 2.201805 1.097289 3.431021 2.144369 0.000000 7.983095 6.731538 6.065406 6.878632 8.105636 8.601019 8.617154 6.709736 8.823195 9.627247 6.409987 4.816452 5.030494 5.073267 3.670572 2.480797 2.786729 1.382051 2.396563 3.883331 0.000000 6.423022 5.354337 4.838585 5.571057 6.602996 6.982749 7.028228 5.585633 7.323458 7.929942 5.281356 4.006324 4.526787 4.534861 2.586513 2.168074 3.412154 1.099941 3.871710 4.340902 2.160156 0.000000 8.567139 7.232751 6.481867 7.321512 8.640224 9.199264 9.231850 7.069346 9.357090 10.267861 6.847994 5.065419 5.075173 5.137301 4.230167 2.900170 2.442498 2.433537 1.396863 3.417502 1.408154 3.431580 0.000000 8.578059 7.198404 6.354935 7.183576 8.563469 9.187002 9.288277 6.864561 9.268698 10.283059 6.858220 4.850157 4.566763 4.649545 4.622973 3.462789 2.149677 3.872372 1.100640 2.440290 3.399893 4.972265 2.160796 0.000000 8.725466 7.535630 6.938655 7.714877 8.879003 9.338988 9.312783 7.558876 9.572451 10.327374 7.172644 5.782357 6.044239 6.080289 4.535345 3.464495 3.886729 2.143590 3.399030 4.983396 1.100067 2.475074 2.172956 4.316832 0.000000 9.652879 8.312430 7.569498 8.399368 9.725920 10.295402 10.300372 8.111188 10.426857 11.364580 7.852160 6.138665 6.097644 6.162654 5.326763 3.996976 3.438173 3.429249 2.179137 4.318262 2.188349 4.339906 1.096806 2.506896 2.520209 0.000000 C13H11BrN(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 0 0 0 250.04979999999995 AuxInfo=1/0/N:23,19,21,5,6,4,17,18,1,12,3,16,2,11,15/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.2/rA:26C3C3C3C3C3C3HHHHBrCHHN2C3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s2;s3;s12;s12;s12;s15;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344221 0.2432929 0.2053345 1 -3129.73878160 0.0000 PT162S 2024-01-24T19:13:05.000 GINC-C202-12 UVIQOSKI 2024-01-24T00:00:00.000 0 I wfx -1 1 Version=ES64L-G16RevC.01 HF=-3129.7387816 S2=0. S2-1=0. S2A=0. RMSD=9.875e-10 PG=C01 [X(C13H11Br1N1)] 0 -3.3433080808 1.712821605 1.1633682471 0 -2.0577969435 1.2025685616 0.981586374 0 -1.2191282523 1.6356684786 -0.0529852445 0 -1.731833043 2.6257798626 -0.9008449551 0 -3.0109259794 3.1537923586 -0.7381248217 0 -3.8221543635 2.6948133299 0.2983879166 0 -3.9677063173 1.3403915178 1.9833574199 0 -1.0909040489 2.9882461669 -1.71561249 0 -3.3759732334 3.9272590805 -1.4237036144 0 -4.8315406545 3.0981196763 0.4392233615 0 -1.4721487435 -0.1361019561 2.2064841856 0 0.1928260673 1.142798454 -0.2351220696 0 0.1911257064 0.0262152228 -0.1120497494 0 0.4629201863 1.2989049543 -1.314716087 0 1.0677948222 1.8144912085 0.6713863244 0 2.3415342418 1.4258591656 0.6357401161 0 2.9106666343 0.416765897 -0.2210299878 0 3.2913624571 2.0520265793 1.5205943021 0 4.2646578481 0.0878965294 -0.175787098 0 2.2696996555 -0.1147652535 -0.9356475989 0 4.6304803931 1.711386464 1.5487324577 0 2.8977411906 2.8297963207 2.1914193758 0 5.1531370394 0.7174410995 0.6991436984 0 4.6392706772 -0.6924651615 -0.8555739402 0 5.2985195947 2.2309300806 2.2515455425 0 6.2164181562 0.4494350677 0.7234126149