Gaussian 16 GINC-IRENE4220 PENASFRA cl_nmeimidazole_prot AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 157.77320000000003 1 1 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.6941,-.2506,-.7451;1.1734,-.3749,-.6657;1.1002,-.8167,-1.6446;.1934,-.0283,.2187;2.397,-.0439,-.1145;.877,.507,1.2922;-1.4042,-.2068,.2018;.4083,.899,2.0989;3.7141,.2634,-1.7051;4.4725,.1545,-.1014;3.8622,-1.3168,-.892;2.1893,.4959,1.0804;2.9493,.8643,1.7478;-2.0386,.1007,-1.5428;-2.1312,1.0565,1.4301; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_nmeimidazole_prot.log nprocshared=128 mem=30GB chk=cl_nmeimidazole_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_nmeimidazole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.457 1.0892 1.0883 1.0893 1.0765 1.3648 1.3822 1.3807 1.6076 1.3275 1.0119 1.3294 1.8816 1.9061 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.3254 109.1489 109.548 109.4233 109.8845 109.4946 130.1376 121.4052 108.4511 104.2851 132.7353 122.9031 125.5613 125.9093 108.5291 122.7348 111.1989 125.9738 109.0653 107.3784 111.138 107.535 125.928 126.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 57.3079 -122.4698 176.9654 -2.8123 -63.1561 117.0662 -179.2039 4.0109 -0.1123 -176.8975 -0.6858 179.1243 -179.8721 -0.062 176.9482 0.2541 -5.8639 177.4421 -39.083 -159.6108 144.6282 24.1005 -179.9723 0.5537 0.2184 -179.2555 -0.2992 179.1706 -176.8629 2.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00541 0.00886 0.01287 0.01818 0.02234 0.02332 0.04618 0.04904 0.06386 0.07609 0.07710 0.15518 0.15984 0.16062 0.16096 0.16197 0.16578 0.18781 0.20934 0.22340 0.22826 0.23198 0.24698 0.26255 0.29116 0.31064 0.34884 0.34986 0.35599 0.36512 0.36867 0.37516 0.44413 0.45666 0.46793 0.49885 0.56941 0.59717 -3.47066026e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.76841 2.05718 2.05488 2.05627 2.03693 2.58295 2.58964 2.62078 2.92617 2.51864 1.91245 2.49879 3.28597 3.30043 2.03694 1.90430 1.89923 1.90363 1.91660 1.92662 1.91316 2.27012 2.12529 1.88778 1.83155 2.27303 2.17861 2.19178 2.19692 1.89441 2.18850 1.92116 2.17353 2.08675 2.08223 2.11421 1.88987 2.19416 2.19916 1.13879 -1.98843 -3.05342 0.10254 -0.96701 2.18895 3.13976 -0.00123 0.00027 -3.14072 0.01357 -3.14031 -3.12992 -0.00061 -3.13982 0.00016 0.00121 3.14119 -0.00349 3.13918 3.13881 -0.00170 3.12998 -0.01247 0.00071 3.14145 -0.00054 -3.14128 3.13945 -0.00128 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -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 -0.00001 -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 0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00009 0.00005 -0.00004 0.00006 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00012 -0.00012 0.00009 -0.00009 -0.00001 -0.00003 0.00001 0.00002 0.00009 -0.00011 0.00002 0.00001 0.00000 -0.00001 0.00028 0.00035 0.00018 0.00026 0.00018 0.00025 0.00009 0.00024 0.00005 0.00021 -0.00006 -0.00012 -0.00003 -0.00009 -0.00034 0.00001 -0.00049 -0.00014 -0.00024 -0.00025 -0.00006 -0.00007 0.00004 -0.00007 0.00010 -0.00001 -0.00007 0.00004 0.00028 0.00039 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00006 0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00005 -0.00002 0.00002 -0.00005 -0.00004 -0.00009 0.00004 -0.00001 -0.00001 0.00005 -0.00008 -0.00002 -0.00005 -0.00004 -0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00003 0.00005 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00011 0.00005 -0.00004 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00010 -0.00009 0.00009 -0.00008 -0.00001 0.00000 -0.00000 -0.00000 0.00009 -0.00002 -0.00007 0.00002 -0.00002 0.00000 0.00033 0.00033 0.00024 0.00024 0.00021 0.00021 0.00004 0.00015 0.00008 0.00019 -0.00007 -0.00007 -0.00011 -0.00011 -0.00039 -0.00003 -0.00049 -0.00013 -0.00020 -0.00022 -0.00007 -0.00010 0.00009 -0.00002 0.00009 -0.00002 -0.00003 0.00007 0.00032 0.00043 2.76841 2.05719 2.05491 2.05627 2.03694 2.58296 2.58965 2.62079 2.92614 2.51863 1.91246 2.49877 3.28600 3.30047 2.03693 1.90432 1.89912 1.90368 1.91657 1.92668 1.91316 2.27012 2.12527 1.88779 1.83154 2.27313 2.17852 2.19187 2.19684 1.89440 2.18850 1.92116 2.17353 2.08684 2.08220 2.11414 1.88989 2.19414 2.19916 1.13912 -1.98810 -3.05318 0.10278 -0.96680 2.18916 3.13980 -0.00108 0.00036 -3.14052 0.01350 -3.14038 -3.13003 -0.00072 -3.14021 0.00013 0.00072 3.14106 -0.00369 3.13896 3.13874 -0.00179 3.13006 -0.01249 0.00080 3.14143 -0.00058 -3.14120 3.13978 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.000680 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.582364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.465 1.0886 1.0874 1.0881 1.0779 1.3668 1.3704 1.3869 1.5485 1.3328 1.012 1.3223 1.7389 1.7465 1.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1081 108.8178 109.0702 109.8132 110.3872 109.6158 130.0681 121.7699 108.1619 104.94 130.2348 124.8252 125.5795 125.8745 108.5419 125.3915 110.0745 124.5339 119.5619 119.3027 121.1354 108.2816 125.7159 126.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 65.2479 -113.9287 -174.9481 5.8752 -55.4057 125.4177 179.8949 -0.0705 0.0157 -179.9497 0.7773 -179.9264 -179.3314 -0.0351 -179.8985 0.0092 0.0694 179.9771 -0.2 179.862 179.8406 -0.0973 179.3345 -0.7147 0.0408 179.9916 -0.0312 -179.9819 179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.6941,-.2506,-.7451;1.1734,-.3749,-.6657;1.1002,-.8167,-1.6446;.1934,-.0283,.2187;2.397,-.0439,-.1145;.877,.5069,1.2922;-1.4042,-.2068,.2018;.4083,.899,2.0989;3.7141,.2634,-1.7051;4.4725,.1545,-.1014;3.8622,-1.3168,-.892;2.1893,.4959,1.0804;2.9493,.8643,1.7478;-2.0386,.1006,-1.5428;-2.1312,1.0565,1.4301; 0.000000 2.524987 0.000000 2.803213 1.076541 0.000000 3.637734 1.364782 2.217158 0.000000 1.456963 1.382195 2.149453 2.228713 0.000000 3.558164 2.167704 3.229113 1.380718 2.143098 0.000000 5.185667 2.724870 3.170707 1.607625 3.817825 2.627239 0.000000 4.495073 3.138642 4.175709 2.107488 3.121383 1.011946 2.847349 0.000000 1.089159 2.818367 2.828973 4.022666 2.087893 4.134364 5.482243 5.079641 0.000000 1.088279 3.388617 3.833717 4.294973 2.085020 3.872238 5.895623 4.681113 1.777345 0.000000 1.089347 2.857950 2.906026 4.043989 2.090817 4.124128 5.492129 5.077825 1.783267 1.778281 0.000000 2.480680 2.199760 3.214766 2.236295 1.327510 1.329359 3.765506 2.090852 3.184045 2.593476 3.158259 0.000000 2.830565 3.242630 4.213565 3.275758 2.144378 2.151756 4.742491 2.565368 3.587308 2.498677 3.543911 1.076544 0.000000 5.798549 3.363381 3.271681 2.846224 4.662092 4.086923 1.881594 4.459474 5.757320 6.668948 6.103404 4.991208 6.024193 0.000000 6.354041 4.166739 4.837877 2.836930 4.909315 3.061082 1.906102 2.630885 6.680324 6.838723 6.851681 4.370746 5.094120 3.124151 0.000000 2.0194207 0.6892606 0.5242635 -10.44004 -10.43483 -10.41431 -9.66289 -9.66016 -7.41037 -7.40785 -7.40371 -7.40265 -7.40106 -7.39964 -7.08425 -1.28115 -1.14958 -1.01627 -0.99062 -0.98007 -0.94336 -0.84525 -0.81466 -0.78465 -0.68998 -0.68707 -0.67294 -0.65613 -0.63454 -0.60832 -0.59150 -0.57183 -0.55368 -0.51953 -0.49699 -0.47990 -0.47367 -0.45909 -0.43816 -0.13321 -0.04287 -0.01386 -0.00707 0.00377 0.01431 0.02182 0.02521 0.03464 0.04053 0.04602 0.04803 0.06006 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-0.00755 -0.00324 -0.00148 0.02879 -0.00666 -0.00034 -0.00013 -0.00010 -0.00145 -0.00206 0.00342 0.00643 0.00086 -0.01366 0.00340 0.00331 -0.00240 0.00895 0.00238 -0.00287 -0.00734 0.00042 0.00136 0.01985 -0.00078 0.00042 -0.00079 0.00163 -0.00000 0.00025 -0.00000 0.00077 -0.00000 0.00000 0.00000 0.00280 -0.00312 0.00386 -0.00001 0.00071 -0.00000 0.00224 -0.00000 0.00001 0.00001 0.00806 -0.00896 0.01109 0.00002 -0.00133 0.00000 -0.00475 0.00000 -0.00002 -0.00002 -0.01656 0.01847 -0.02274 0.00004 -0.00348 0.00001 -0.00827 0.00000 -0.00004 -0.00005 -0.03335 0.03698 -0.04627 -0.00006 0.00520 -0.00006 0.01737 -0.00001 0.00012 0.00015 0.06507 -0.07112 0.09209 -0.00028 0.01203 0.00025 0.01350 0.00007 -0.00038 -0.00057 0.08064 -0.11150 0.09066 0.00470 -0.15796 -0.00355 -0.01020 -0.00197 0.00166 0.02389 0.51811 -0.99828 0.86248 0.00038 0.05441 -0.00212 0.01901 -0.00030 0.00053 0.00692 0.09670 -0.18095 0.08266 -0.00763 0.02347 -0.04201 0.02146 0.01213 -0.02627 0.01091 -0.00617 0.02794 -0.07594 0.00210 0.05859 0.01870 0.05196 -0.00496 0.01120 -0.00912 -0.00959 0.05366 -0.17304 -0.00100 0.16147 -0.00412 0.09007 0.00096 0.00174 -0.00050 -0.00882 0.01205 -0.00526 -0.00866 0.01623 -0.15190 0.04387 0.03976 0.05621 -0.01489 0.00009 0.00194 0.00456 0.00328 0.04788 0.06502 0.10939 -0.01714 -0.02398 0.00637 -0.00037 0.00554 0.01015 0.00038 -0.06088 0.00156 -0.03422 -0.00036 -0.00066 0.00019 0.00350 -0.00479 0.00209 0.00329 -0.00614 0.05746 -0.01656 -0.01505 -0.02132 0.00576 -0.00005 -0.00071 -0.00183 -0.00125 -0.01810 -0.02460 -0.04131 0.00649 0.00910 -0.00246 0.00010 -0.00204 -0.00407 0.00117 -0.18623 0.00467 -0.10181 -0.00111 -0.00211 0.00063 0.00992 -0.01350 0.00618 0.00967 -0.01848 0.17287 -0.05077 -0.04555 -0.06806 0.01743 -0.00010 -0.00248 -0.00512 -0.00366 -0.05471 -0.07400 -0.12641 0.01964 0.02902 -0.00746 0.00042 -0.00697 -0.01135 0.00238 -0.39839 0.01057 -0.23692 -0.00240 -0.00463 0.00127 0.03010 -0.04180 0.01659 0.02249 -0.04268 0.38622 -0.10799 -0.10157 -0.14875 0.04396 -0.00035 -0.00497 -0.01544 -0.00852 -0.12419 -0.16537 -0.27039 0.04379 0.06348 -0.01878 0.00109 -0.01488 -0.03464 0.00184 -0.26654 0.00661 -0.15255 -0.00165 -0.00623 0.00220 0.00467 -0.04756 0.03127 0.01130 -0.02701 0.24366 -0.07339 -0.06481 -0.19149 0.04230 -0.01799 0.02420 -0.02285 -0.00430 -0.07965 -0.10426 -0.18316 0.02802 0.08178 -0.01846 -0.04177 0.05157 -0.05044 0.00132 0.00386 0.00540 0.00598 -0.00072 0.02328 -0.00525 -0.00233 0.00140 -0.00365 -0.00006 0.00514 -0.00387 -0.00343 -0.00037 -0.01160 0.00392 -0.00183 0.00106 0.00209 -0.00152 0.00058 -0.00585 0.00259 0.00080 -0.02541 0.00569 -0.00038 0.00158 -0.00119 0.00082 -0.00521 0.00363 -0.00568 -0.00035 0.01500 -0.00358 0.00312 0.00058 0.00444 -0.00005 0.00246 0.00848 -0.00114 0.00096 0.02441 -0.00850 -0.00096 0.00042 0.00068 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10436 0.88493 0.17934 0.23399 0.22425 0.74069 0.45176 0.55653 0.53659 0.50755 0.14724 0.33503 0.30343 0.14663 -0.02117 -0.00163 -0.00827 0.00677 0.01616 0.00980 0.01642 0.00749 1.10446 0.88459 0.20819 0.18922 0.23715 0.76518 0.48296 0.46947 0.53016 0.46573 0.07867 0.30255 0.23361 0.23565 0.04579 0.02463 -0.01058 0.01572 0.02156 0.00869 0.01243 0.01635 0.26590 0.46703 -0.00261 -0.02297 0.00342 0.00745 0.01504 1.10443 0.88474 0.24762 0.18936 0.19661 0.75760 0.56667 0.48095 0.47215 0.44737 0.12754 0.33469 0.16645 0.15016 0.13771 -0.05073 -0.15127 0.01678 0.02338 0.01188 0.01048 0.01003 1.09531 0.89603 0.25996 0.27584 0.26083 0.85939 0.60018 0.62898 0.59772 0.61274 0.32784 0.49259 0.33669 -0.24658 -0.02257 -0.03575 -0.02323 0.01038 0.01005 0.00640 0.00729 0.00702 1.09525 0.89594 0.25899 0.27933 0.26726 0.85265 0.59279 0.63756 0.61243 0.63398 0.28660 0.50333 0.37585 -0.20301 -0.02710 0.00579 0.06975 0.00766 0.00870 0.00423 0.00549 0.00747 1.13287 0.85471 0.19584 0.07844 0.14843 0.67836 0.45986 0.24115 0.39383 0.22696 0.14659 0.10504 -0.04479 -0.00962 0.12998 0.06039 0.01641 0.05239 0.05178 0.03199 0.02846 0.02790 0.25969 0.37603 -0.10076 0.00168 0.00913 0.01217 0.01879 0.26921 0.46806 0.00184 -0.00859 0.00349 0.00796 0.01067 0.26936 0.47759 0.02644 0.01228 0.00961 0.00522 0.00782 0.26922 0.46869 0.01082 -0.00443 0.00321 0.01355 0.00546 1.10446 0.88471 0.23097 0.18469 0.21918 0.77112 0.50893 0.46019 0.49686 0.42196 0.10690 0.23803 0.11080 -0.05699 0.03765 0.01898 0.01691 0.02442 0.02686 0.01510 0.01706 0.01891 0.26412 0.47145 -0.02485 -0.06167 0.01076 0.00601 0.00937 0.77754 1.18740 0.89468 1.08822 0.99778 1.05001 -0.02553 -0.06411 -0.07367 -0.05118 1.54187 1.54337 1.54579 0.42901 0.42638 0.42161 0.38462 0.36647 0.34567 1.03428 1.00509 0.89767 0.46547 0.45961 0.28430 0.00632 0.00641 0.00503 0.00120 0.00179 0.77754 1.18740 0.89470 1.08820 0.99671 1.05497 -0.09219 -0.04540 -0.07538 -0.07234 1.54275 1.54334 1.54496 0.42735 0.42644 0.42320 0.37578 0.36674 0.35387 1.00386 1.00653 0.92813 0.43591 0.46505 0.32829 0.00429 0.00760 0.00401 0.00188 0.00261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H Cl Cl -0.377889 -0.322200 0.266728 -0.134573 0.042881 -0.170948 -0.006990 0.423277 0.247354 0.191686 0.233480 0.142319 0.324815 0.046897 0.093163 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.499482 -0.483033 -0.478361 -0.467185 -0.442878 -0.085320 -0.040009 -0.012703 0.003106 0.008778 1.663408 2.327371 2.385003 2.508241 1.407069 1.415713 1.605611 0.223117 0.250951 0.228182 1.207549606763D+03 10.1442 1.1277 2.1033 10.4211 -31.1959 -61.4941 -50.4212 0.6263 1.1222 6.1096 16.5078 -13.7904 -2.7174 0.6263 1.1222 6.1096 111.9355 -27.5058 -1.2319 1.8616 -8.9854 -4.8368 17.3326 -1.0985 -2.6530 8.0755 -1412.4631 -163.6615 -453.1649 33.6190 18.2953 32.8652 -91.5065 41.6437 -67.2391 -318.3917 -324.1091 -100.4498 -5.7994 8.3017 23.2275 0 -1210.7032006 3.278E-9 1.609E-5 12.2731499,-10.2528119,-2.0203379,0.4656675,0.8343028,4.5423334 C01 [X(C4H6B1Cl2N2)] 3.9363271 0.1663369 0.6631218 -0.000010709 -0.000020881 -0.000016435 -0.000005320 0.000000473 0.000007604 -0.000002086 -0.000028586 0.000010766 -0.000010202 -0.000013825 -0.000001626 0.000012549 -0.000002625 0.000006087 0.000000794 0.000010169 -0.000003370 0.000023605 -0.000011992 0.000013866 0.000005835 0.000044221 -0.000015886 -0.000003408 -0.000012715 -0.000011215 0.000005023 0.000018797 0.000009329 0.000005134 -0.000014821 0.000019468 -0.000001221 0.000030396 -0.000016470 -0.000000218 0.000031191 -0.000019672 -0.000016256 -0.000039070 0.000014764 -0.000003521 0.000009267 0.000002789 157.77320000000003 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.689,-.3115,-.7428;1.169,-.226,-.6939;1.0681,-.6484,-1.6805;.2102,.1839,.1899;2.3959,-.0183,-.1199;.9137,.637,1.2959;-1.3332,.1779,.0652;.5004,1.0113,2.1404;3.8236,.3371,-1.6067;4.4776,-.1274,-.0172;3.7085,-1.3562,-1.0465;2.2137,.5083,1.0908;2.9942,.7807,1.7825;-2.074,-.4195,-1.3901;-2.3002,.7745,1.3916; Gaussian 16 GINC-IRENE4220 PENASFRA cl_nmeimidazole_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.689,-.3115,-.7428;1.169,-.226,-.6939;1.0681,-.6484,-1.6804;.2102,.1839,.1899;2.3959,-.0183,-.1199;.9137,.637,1.2959;-1.3332,.1779,.0652;.5004,1.0113,2.1404;3.8236,.3371,-1.6067;4.4776,-.1274,-.0172;3.7085,-1.3562,-1.0465;2.2137,.5083,1.0908;2.9942,.7807,1.7825;-2.074,-.4195,-1.3901;-2.3002,.7745,1.3916; cl_nmeimidazole_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.465 1.0886 1.0874 1.0881 1.0779 1.3668 1.3704 1.3869 1.5485 1.3328 1.012 1.3223 1.7389 1.7465 1.0779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1081 108.8178 109.0702 109.8132 110.3872 109.6158 130.0681 121.7699 108.1619 104.94 130.2348 124.8252 125.5795 125.8745 108.5419 125.3915 110.0745 124.5339 119.5619 119.3027 121.1354 108.2816 125.7159 126.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 65.2479 -113.9287 -174.9481 5.8752 -55.4057 125.4177 179.8949 -0.0705 0.0157 -179.9497 0.7773 -179.9264 -179.3314 -0.0351 -179.8985 0.0092 0.0694 179.9771 -0.2 179.862 179.8406 -0.0973 179.3345 -0.7147 0.0408 179.9916 -0.0312 -179.9819 179.8774 -0.0732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00680 0.00883 0.00910 0.01191 0.01539 0.02169 0.04894 0.04945 0.06044 0.06099 0.06721 0.10141 0.11030 0.11510 0.13357 0.13469 0.14407 0.15936 0.16217 0.18159 0.19612 0.23610 0.24424 0.25742 0.27247 0.30906 0.33983 0.35081 0.35490 0.35965 0.37820 0.38043 0.39056 0.42214 0.44892 0.46909 0.49558 0.60139 Angle between quadratic step and forces= 61.91 degrees. 1 2 0.00024864 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.76841 2.05718 2.05488 2.05627 2.03693 2.58295 2.58964 2.62078 2.92617 2.51864 1.91245 2.49879 3.28597 3.30043 2.03694 1.90430 1.89923 1.90363 1.91660 1.92662 1.91316 2.27012 2.12529 1.88778 1.83155 2.27303 2.17861 2.19178 2.19692 1.89441 2.18850 1.92116 2.17353 2.08675 2.08223 2.11421 1.88987 2.19416 2.19916 1.13879 -1.98843 -3.05342 0.10254 -0.96701 2.18895 3.13976 -0.00123 0.00027 -3.14072 0.01357 -3.14031 -3.12992 -0.00061 -3.13982 0.00016 0.00121 3.14119 -0.00349 3.13918 3.13881 -0.00170 3.12998 -0.01247 0.00071 3.14145 -0.00054 -3.14128 3.13945 -0.00128 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00011 0.00005 -0.00005 0.00008 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00013 -0.00012 0.00008 -0.00006 -0.00001 0.00001 -0.00000 -0.00001 0.00012 -0.00003 -0.00009 0.00002 -0.00002 0.00000 0.00003 -0.00007 -0.00008 -0.00018 -0.00010 -0.00020 0.00004 0.00012 0.00010 0.00018 -0.00016 -0.00008 -0.00021 -0.00013 -0.00046 -0.00004 -0.00053 -0.00011 -0.00022 -0.00024 -0.00013 -0.00015 0.00019 0.00008 0.00010 -0.00001 -0.00004 0.00007 0.00038 0.00049 0.00000 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00001 -0.00011 0.00005 -0.00005 0.00008 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00013 -0.00012 0.00008 -0.00006 -0.00001 0.00001 -0.00000 -0.00001 0.00012 -0.00003 -0.00009 0.00002 -0.00002 0.00000 0.00003 -0.00007 -0.00008 -0.00018 -0.00010 -0.00020 0.00004 0.00012 0.00010 0.00018 -0.00016 -0.00008 -0.00021 -0.00013 -0.00046 -0.00004 -0.00053 -0.00011 -0.00022 -0.00024 -0.00013 -0.00015 0.00019 0.00008 0.00010 -0.00001 -0.00004 0.00007 0.00038 0.00049 2.76841 2.05719 2.05492 2.05627 2.03694 2.58296 2.58966 2.62080 2.92613 2.51863 1.91246 2.49877 3.28600 3.30047 2.03693 1.90431 1.89912 1.90368 1.91656 1.92670 1.91317 2.27013 2.12527 1.88779 1.83154 2.27315 2.17849 2.19185 2.19686 1.89440 2.18850 1.92116 2.17352 2.08687 2.08220 2.11412 1.88989 2.19414 2.19916 1.13882 -1.98850 -3.05350 0.10236 -0.96711 2.18875 3.13980 -0.00111 0.00037 -3.14054 0.01340 -3.14039 -3.13014 -0.00074 -3.14028 0.00012 0.00068 3.14108 -0.00371 3.13895 3.13868 -0.00185 3.13017 -0.01240 0.00081 3.14144 -0.00058 -3.14120 3.13983 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.000862 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.554695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.465 1.0886 1.0874 1.0881 1.0779 1.3668 1.3704 1.3869 1.5485 1.3328 1.012 1.3223 1.7389 1.7465 1.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1081 108.8178 109.0702 109.8132 110.3872 109.6158 130.0681 121.7699 108.1619 104.94 130.2348 124.8252 125.5795 125.8745 108.5419 125.3915 110.0745 124.5339 119.5619 119.3027 121.1354 108.2816 125.7159 126.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 65.2479 -113.9287 -174.9481 5.8752 -55.4057 125.4177 179.8949 -0.0705 0.0157 -179.9497 0.7773 -179.9264 -179.3314 -0.0351 -179.8985 0.0092 0.0694 179.9771 -0.2 179.862 179.8406 -0.0973 179.3345 -0.7147 0.0408 179.9916 -0.0312 -179.9819 179.8774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.521950 0.000000 2.803832 1.077897 0.000000 3.635536 1.366839 2.219649 0.000000 1.464979 1.370376 2.143649 2.216725 0.000000 3.571832 2.183810 3.245681 1.386858 2.151866 0.000000 5.110257 2.645781 3.081635 1.548460 3.738806 2.602664 0.000000 4.497770 3.164040 4.204260 2.138533 3.124393 1.012027 2.891887 0.000000 1.088614 2.863159 2.927376 4.038326 2.091737 4.120975 5.423432 5.053646 0.000000 1.087393 3.378620 3.829179 4.283769 2.087168 3.874279 5.819443 4.665882 1.780445 0.000000 1.088130 2.802018 2.806204 4.017318 2.090897 4.155796 5.385981 5.104285 1.787293 1.777890 0.000000 2.492177 2.194519 3.214068 2.220533 1.332805 1.322304 3.706934 2.071214 3.146104 2.599510 3.206137 0.000000 2.837765 3.236919 4.212387 3.262408 2.148385 2.141499 4.694579 2.529918 3.517278 2.502827 3.616631 1.077902 0.000000 5.800239 3.322501 3.163825 2.842216 4.664144 4.154164 1.738862 4.597740 5.949939 6.700334 5.868028 5.039857 6.098608 0.000000 6.450247 4.169583 4.775749 2.845213 4.996633 3.218305 1.746514 2.908655 6.832486 6.981234 6.825654 4.531732 5.308871 3.035544 0.000000 2.1425373 0.6764196 0.5158010 1 -1210.70320059 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1230621862. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.84D-14 2.08D-09 XBig12= 4.95D+01 4.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.84D-14 2.08D-09 XBig12= 4.19D+00 3.72D-01. 45 vectors produced by pass 2 Test12= 1.84D-14 2.08D-09 XBig12= 1.02D-01 7.28D-02. 45 vectors produced by pass 3 Test12= 1.84D-14 2.08D-09 XBig12= 1.20D-03 5.67D-03. 45 vectors produced by pass 4 Test12= 1.84D-14 2.08D-09 XBig12= 1.11D-05 3.96D-04. 45 vectors produced by pass 5 Test12= 1.84D-14 2.08D-09 XBig12= 8.63D-08 3.63D-05. 41 vectors produced by pass 6 Test12= 1.84D-14 2.08D-09 XBig12= 7.01D-10 4.82D-06. 19 vectors produced by pass 7 Test12= 1.84D-14 2.08D-09 XBig12= 4.67D-12 4.11D-07. 3 vectors produced by pass 8 Test12= 1.84D-14 2.08D-09 XBig12= 3.09D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 48 vectors. Isotropic polarizability for W= 0.000000 100.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 37 38 39 40 41 42 43 44 45 46 O O O O O V V V V V -0.499482 -0.483033 -0.478361 -0.467185 -0.442878 -0.085320 -0.040009 -0.012703 0.003106 0.008778 1.663408 2.327371 2.385003 2.508241 1.407069 1.415713 1.605611 0.223117 0.250951 0.228182 1.207549606611D+03 PT6705.500S 2024-03-28T18:19:21.000 -10.43941 -10.42437 -10.41475 -9.66440 -9.66117 -7.41098 -7.40785 -7.40565 -7.40398 -7.40244 -7.40061 -7.03292 -1.28116 -1.15002 -1.03595 -0.99905 -0.99036 -0.94206 -0.84805 -0.81345 -0.78592 -0.68809 -0.68778 -0.67285 -0.65608 -0.63507 -0.60875 -0.60377 -0.58212 -0.57113 -0.53360 -0.49948 -0.48303 -0.47836 -0.46718 -0.44288 -0.08532 -0.04001 -0.01270 0.00311 0.00878 0.02466 0.02992 0.03106 0.03550 0.04736 0.05152 0.05627 0.06080 0.06999 0.07135 0.08111 0.08527 0.09478 0.10319 0.10521 0.10679 0.11428 0.11541 0.12475 0.12734 0.13316 0.13735 0.13956 0.14516 0.14635 0.15687 0.15708 0.16184 0.16589 0.17444 0.17976 0.18719 0.18790 0.19853 0.20210 0.20451 0.22090 0.22705 0.23389 0.23683 0.23959 0.25755 0.26332 0.27125 0.27820 0.28902 0.29780 0.30694 0.31919 0.32862 0.35339 0.38337 0.40865 0.41478 0.42304 0.43098 0.44926 0.46562 0.47676 0.49434 0.50460 0.51222 0.52351 0.52718 0.54562 0.55541 0.56614 0.57046 0.58188 0.59171 0.61174 0.61887 0.62641 0.62782 0.64261 0.65226 0.67830 0.69147 0.71864 0.73426 0.73536 0.75907 0.77602 0.79024 0.82701 0.83486 0.83932 0.86533 0.88413 0.89336 0.89979 0.90332 0.91593 0.91813 0.94335 0.96319 0.98509 0.98774 0.99495 0.99991 1.00621 1.02781 1.05778 1.09268 1.11303 1.11599 1.13287 1.15719 1.23432 1.28303 1.29348 1.30820 1.35845 1.38103 1.42060 1.42736 1.44341 1.47129 1.49175 1.51333 1.55325 1.56377 1.61025 1.62472 1.63290 1.65021 1.66136 1.69722 1.71024 1.72653 1.80239 1.80843 1.81079 1.83591 1.88424 1.91438 1.95702 1.99412 2.03078 2.07649 2.10685 2.11493 2.16496 2.19547 2.23258 2.28242 2.30441 2.31065 2.33889 2.35220 2.37887 2.42418 2.43751 2.45560 2.46702 2.49736 2.50621 2.52407 2.54585 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0.00598 -0.00072 0.02328 -0.00525 -0.00233 0.00140 -0.00365 -0.00006 0.00514 -0.00387 -0.00343 -0.00037 -0.01160 0.00392 -0.00183 0.00106 0.00209 -0.00152 0.00058 -0.00585 0.00259 0.00080 -0.02541 0.00569 -0.00038 0.00158 -0.00119 0.00082 -0.00521 0.00363 -0.00568 -0.00035 0.01500 -0.00358 0.00312 0.00058 0.00444 -0.00005 0.00246 0.00848 -0.00114 0.00096 0.02441 -0.00850 -0.00096 0.00042 0.00068 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10436 0.88493 0.17934 0.23399 0.22425 0.74069 0.45176 0.55653 0.53659 0.50755 0.14724 0.33503 0.30343 0.14663 -0.02117 -0.00163 -0.00827 0.00677 0.01616 0.00980 0.01642 0.00749 1.10446 0.88459 0.20819 0.18922 0.23715 0.76518 0.48296 0.46947 0.53016 0.46573 0.07867 0.30255 0.23361 0.23565 0.04579 0.02463 -0.01058 0.01572 0.02156 0.00869 0.01243 0.01635 0.26590 0.46703 -0.00261 -0.02297 0.00342 0.00745 0.01504 1.10443 0.88474 0.24762 0.18936 0.19661 0.75760 0.56667 0.48095 0.47215 0.44737 0.12754 0.33469 0.16645 0.15016 0.13771 -0.05073 -0.15127 0.01678 0.02338 0.01188 0.01048 0.01003 1.09531 0.89603 0.25996 0.27584 0.26083 0.85939 0.60018 0.62898 0.59772 0.61274 0.32784 0.49259 0.33669 -0.24658 -0.02257 -0.03575 -0.02323 0.01038 0.01005 0.00640 0.00729 0.00702 1.09525 0.89594 0.25899 0.27933 0.26726 0.85265 0.59279 0.63756 0.61243 0.63398 0.28660 0.50333 0.37585 -0.20301 -0.02710 0.00579 0.06975 0.00766 0.00870 0.00423 0.00549 0.00747 1.13287 0.85471 0.19584 0.07844 0.14843 0.67836 0.45986 0.24115 0.39383 0.22696 0.14659 0.10504 -0.04479 -0.00962 0.12998 0.06039 0.01641 0.05239 0.05178 0.03199 0.02846 0.02790 0.25969 0.37603 -0.10076 0.00168 0.00913 0.01217 0.01879 0.26921 0.46806 0.00184 -0.00859 0.00349 0.00796 0.01067 0.26936 0.47759 0.02644 0.01228 0.00961 0.00522 0.00782 0.26922 0.46869 0.01082 -0.00443 0.00321 0.01355 0.00546 1.10446 0.88471 0.23097 0.18469 0.21918 0.77112 0.50893 0.46019 0.49686 0.42196 0.10690 0.23803 0.11080 -0.05699 0.03765 0.01898 0.01691 0.02442 0.02686 0.01510 0.01706 0.01891 0.26412 0.47145 -0.02485 -0.06167 0.01076 0.00601 0.00937 0.77754 1.18740 0.89468 1.08822 0.99778 1.05001 -0.02553 -0.06411 -0.07367 -0.05118 1.54187 1.54337 1.54579 0.42901 0.42638 0.42161 0.38462 0.36647 0.34567 1.03428 1.00509 0.89767 0.46547 0.45961 0.28430 0.00632 0.00641 0.00503 0.00120 0.00179 0.77754 1.18740 0.89470 1.08820 0.99671 1.05497 -0.09219 -0.04540 -0.07538 -0.07234 1.54275 1.54334 1.54496 0.42735 0.42644 0.42320 0.37578 0.36674 0.35387 1.00386 1.00653 0.92813 0.43591 0.46505 0.32829 0.00429 0.00760 0.00401 0.00188 0.00261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H Cl Cl -0.377889 -0.322201 0.266728 -0.134572 0.042881 -0.170948 -0.006990 0.423277 0.247354 0.191686 0.233480 0.142319 0.324815 0.046897 0.093163 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 14 15 C C C N N B C Cl Cl 0.294630 -0.055473 -0.134572 0.042881 0.252330 -0.006990 0.467134 0.046897 0.093163 1.00000 130.694 -3.341 67.842 -3.026 18.924 103.866 111.253 -2.495 72.094 -2.626 18.482 107.244 -41.3398 -8.9759 -0.0023 -0.0022 0.0014 16.0697 57.3222 97.7927 122.9932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4219 95.1176 122.2463 157.3080 220.0386 258.1038 292.7129 404.9263 428.8042 501.2610 632.0948 675.9150 682.4197 710.4754 858.7643 887.7057 907.9758 994.2094 1039.1661 1069.3441 1114.5032 1160.9367 1188.1863 1201.2454 1282.5356 1389.6894 1425.2674 1466.5800 1492.9583 1501.6002 1523.2775 1591.4488 1663.0119 3095.4093 3187.6717 3207.9116 3293.4550 3301.3586 3634.2750 4.4366 6.1318 5.0873 1.1612 13.2612 3.4581 4.8609 13.0339 3.6157 8.4177 2.7737 4.3651 4.7479 1.1855 8.5101 1.4091 1.3789 10.7256 2.8836 4.5122 1.3920 1.3285 1.2199 1.7412 2.1576 6.2829 2.8985 1.2567 1.6313 1.4426 1.2041 4.4333 4.3758 1.0327 1.1083 1.1065 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