Gaussian 09 GINC-KIMIK2031 CBGUSER 000253224 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.12249999999995 0 1 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1544.inp" -scrdir="/scratch/" chk=000253224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253224 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R28 1 2 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 12 12 13 13 13 14 10 11 23 4 11 25 9 11 14 7 8 9 15 16 17 18 19 20 21 22 12 13 14 24 26 27 28 1.2073 1.4165 1.4489 1.0142 1.3769 1.4181 1.0233 1.2985 1.306 1.4438 1.5317 1.5317 1.5215 1.124 1.0946 1.0965 1.097 1.0965 1.097 1.0946 1.0948 1.3544 1.4911 1.4736 1.0877 1.1004 1.1004 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 10 10 11 4 4 11 3 11 7 7 7 8 8 9 6 6 6 16 16 17 6 6 6 19 19 20 4 4 6 2 2 12 2 2 3 10 10 14 10 10 10 26 26 27 1 1 5 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 23 23 11 25 25 9 14 8 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 22 22 12 13 13 3 5 5 14 24 24 26 27 28 27 28 28 5 12 12 118.0947 119.4504 122.4549 118.4067 122.0988 119.4944 118.6562 121.9564 111.8482 109.0942 108.644 109.0933 108.6438 109.4896 112.3532 110.8479 111.1404 107.2992 107.7873 107.1776 110.8479 111.14 112.3532 107.1776 107.2995 107.7875 116.7447 128.0146 115.2407 119.8547 115.4403 124.7051 111.9632 122.4334 125.6034 122.3124 122.3412 115.3464 112.2789 112.2785 111.3919 107.996 106.2597 106.2599 119.4453 125.2063 115.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 23 10 10 23 23 11 25 4 4 25 25 3 3 14 14 11 11 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 8 8 15 15 2 2 13 13 2 2 2 12 12 12 10 10 24 24 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 4 4 11 11 11 11 9 9 11 11 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 12 13 12 13 3 5 3 5 9 9 2 5 2 5 6 22 2 3 1 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 22 4 22 4 22 14 24 14 24 26 27 28 26 27 28 1 5 1 5 0.0046 -179.9966 179.9836 -0.0175 179.9889 -0.0054 0.0105 -179.9838 -179.9682 -0.0371 179.992 -0.0139 0.059 -179.9469 -179.9868 0.0072 0.0048 -179.9887 179.9969 -0.0032 -58.7066 61.3362 -179.5802 62.0727 -177.8845 -58.8009 -178.6256 -58.5828 60.5008 -61.3301 179.5866 58.713 177.89 58.8067 -62.0669 58.5889 -60.4944 178.632 118.7876 -61.2072 -118.7622 61.243 0.0123 -179.9824 -0.0034 179.9974 179.9978 -0.0014 60.9587 -60.9561 -179.9986 -119.0425 119.0427 0.0002 -179.9975 0.0025 0.0017 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5573 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.22D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00347 0.00481 0.00884 0.01114 0.01182 0.01183 0.01244 0.01453 0.01502 0.01531 0.01596 0.01600 0.01845 0.02018 0.02219 0.03034 0.04054 0.04705 0.05481 0.05484 0.05600 0.05600 0.05812 0.07242 0.07385 0.14942 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16045 0.16107 0.16644 0.17722 0.18875 0.22077 0.22501 0.23529 0.23963 0.25000 0.25001 0.25413 0.28960 0.29268 0.29750 0.31070 0.31426 0.33304 0.33448 0.33639 0.33642 0.33734 0.34010 0.34051 0.34067 0.34140 0.34284 0.34288 0.34448 0.35027 0.35302 0.37485 0.42244 0.43189 0.43802 0.45286 0.51681 0.52558 0.58910 0.71938 0.89854 RFO step: Lambda=-1.32114367D-05. 1 2 3 0.00223535 0.00000236 0.00000000 0.00000163 0.00000017 0.00000017 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 R28 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 A44 A45 A46 A47 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 2.39119 2.65454 2.66665 1.93176 2.62357 2.65064 1.95047 2.47413 2.47999 2.71502 2.93323 2.93325 2.85765 2.08879 2.09316 2.08930 2.08706 2.08930 2.08706 2.09315 2.10769 2.59891 2.85238 2.79715 2.06468 2.09243 2.09243 2.07930 2.08881 2.07608 2.11830 2.10919 2.09607 2.07792 2.05192 2.08919 1.93758 1.92437 1.90425 1.92440 1.90422 1.86747 1.93809 1.92465 1.94006 1.88000 1.89013 1.88905 1.92466 1.94005 1.93809 1.88905 1.87998 1.89013 2.10737 2.14318 2.03263 2.06542 2.02861 2.18915 1.97123 2.16611 2.14585 2.12142 2.10295 2.05882 1.94433 1.94433 1.92173 1.88237 1.88442 1.88444 2.10885 2.13892 2.03542 -0.00007 3.14153 3.14131 -0.00027 -3.14149 0.00010 0.00032 -3.14128 -3.14133 0.00008 -3.14103 0.00057 0.00074 -3.14085 -3.14154 0.00006 0.00002 -3.14158 3.14158 -0.00015 -1.07190 1.01064 3.10579 1.06602 -3.13462 -1.03948 3.11214 -1.08850 1.00664 -1.01061 -3.10576 1.07193 3.13467 1.03952 -1.06598 1.08855 -1.00660 -3.11210 2.06881 -1.07278 -2.06872 1.07287 0.00004 -3.14156 -0.00006 3.14157 3.14152 -0.00004 1.05140 -1.05140 3.14159 -2.09018 2.09020 0.00001 -3.14156 0.00017 -0.00001 -3.14146 -0.00026 0.00073 -0.00007 -0.00014 -0.00072 -0.00042 -0.00010 -0.00076 0.00114 -0.00088 -0.00002 -0.00002 -0.00010 0.00010 -0.00019 -0.00016 -0.00010 -0.00016 -0.00010 -0.00019 -0.00033 -0.00063 -0.00029 0.00025 -0.00012 -0.00009 -0.00009 0.00008 -0.00011 0.00004 0.00007 -0.00049 0.00036 0.00013 -0.00122 -0.00016 0.00015 -0.00008 -0.00004 -0.00009 -0.00004 0.00011 0.00012 0.00001 0.00001 -0.00004 -0.00007 -0.00004 0.00001 0.00001 0.00012 -0.00004 -0.00004 -0.00007 -0.00049 0.00055 -0.00006 -0.00004 -0.00027 0.00032 0.00000 -0.00010 0.00009 0.00014 0.00020 -0.00034 0.00013 0.00013 0.00008 -0.00007 -0.00015 -0.00015 0.00010 -0.00037 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00005 -0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00004 0.00009 -0.00011 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00008 -0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00006 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00010 -0.00010 -0.00009 0.00014 0.00013 0.00014 0.00015 0.00013 0.00014 0.00010 0.00009 0.00010 0.00001 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 0.00059 0.00189 -0.00063 -0.00029 -0.00094 -0.00121 -0.00020 -0.00064 0.00253 -0.00308 0.00020 0.00019 -0.00044 0.00035 -0.00059 -0.00052 -0.00039 -0.00052 -0.00039 -0.00059 -0.00088 -0.00113 -0.00079 0.00044 -0.00044 -0.00031 -0.00031 0.00016 -0.00003 0.00004 -0.00001 -0.00182 0.00140 0.00042 -0.00381 -0.00090 0.00038 -0.00040 -0.00031 -0.00041 -0.00031 0.00107 0.00070 0.00008 -0.00008 0.00000 -0.00044 -0.00030 0.00007 -0.00007 0.00070 -0.00029 0.00000 -0.00044 -0.00157 0.00223 -0.00066 -0.00057 -0.00098 0.00155 0.00030 0.00007 -0.00037 0.00000 0.00154 -0.00155 0.00090 0.00091 0.00006 -0.00004 -0.00098 -0.00097 0.00062 -0.00204 0.00142 0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00008 0.00007 -0.00001 0.00001 0.00002 0.00002 0.00009 0.00001 0.00008 0.00016 0.00003 -0.00002 -0.00010 -0.00031 0.00013 -0.00195 -0.00145 -0.00181 -0.00248 -0.00198 -0.00235 -0.00160 -0.00110 -0.00147 0.00152 0.00188 0.00201 0.00204 0.00241 0.00254 0.00117 0.00154 0.00166 -0.00009 0.00003 -0.00016 -0.00004 -0.00013 0.00000 0.00007 0.00005 0.00004 0.00002 0.00058 -0.00061 -0.00002 0.00061 -0.00058 0.00001 0.00029 -0.00016 0.00032 -0.00014 0.00066 0.00192 -0.00068 -0.00029 -0.00090 -0.00123 -0.00020 -0.00060 0.00262 -0.00320 0.00021 0.00020 -0.00047 0.00037 -0.00061 -0.00054 -0.00041 -0.00054 -0.00041 -0.00061 -0.00088 -0.00113 -0.00079 0.00041 -0.00045 -0.00032 -0.00032 0.00015 -0.00001 0.00005 -0.00004 -0.00179 0.00134 0.00045 -0.00373 -0.00095 0.00035 -0.00039 -0.00032 -0.00040 -0.00032 0.00110 0.00069 0.00008 -0.00008 0.00001 -0.00043 -0.00028 0.00007 -0.00008 0.00069 -0.00028 0.00001 -0.00043 -0.00154 0.00217 -0.00063 -0.00059 -0.00097 0.00156 0.00036 0.00007 -0.00042 -0.00002 0.00155 -0.00152 0.00090 0.00090 0.00004 -0.00004 -0.00096 -0.00096 0.00060 -0.00211 0.00151 0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00008 0.00007 -0.00001 0.00001 0.00002 0.00002 0.00010 0.00001 0.00008 0.00016 0.00002 -0.00002 -0.00010 -0.00031 0.00013 -0.00208 -0.00159 -0.00194 -0.00262 -0.00212 -0.00248 -0.00170 -0.00120 -0.00155 0.00166 0.00201 0.00215 0.00219 0.00254 0.00268 0.00127 0.00162 0.00176 -0.00008 0.00004 -0.00017 -0.00005 -0.00013 0.00000 0.00007 0.00005 0.00004 0.00002 0.00058 -0.00061 -0.00002 0.00061 -0.00058 0.00001 0.00029 -0.00016 0.00032 -0.00014 2.39186 2.65645 2.66597 1.93147 2.62267 2.64941 1.95027 2.47352 2.48262 2.71182 2.93344 2.93345 2.85718 2.08916 2.09255 2.08876 2.08665 2.08876 2.08665 2.09255 2.10681 2.59778 2.85158 2.79756 2.06423 2.09212 2.09211 2.07945 2.08880 2.07613 2.11826 2.10741 2.09741 2.07837 2.04819 2.08824 1.93794 1.92398 1.90392 1.92400 1.90390 1.86857 1.93877 1.92472 1.93998 1.88000 1.88969 1.88877 1.92473 1.93997 1.93878 1.88877 1.87999 1.88970 2.10583 2.14535 2.03200 2.06483 2.02764 2.19072 1.97158 2.16617 2.14543 2.12139 2.10450 2.05729 1.94523 1.94523 1.92177 1.88233 1.88346 1.88348 2.10945 2.13680 2.03693 -0.00003 -3.14158 3.14129 -0.00027 -3.14150 0.00002 0.00038 -3.14129 -3.14133 0.00010 -3.14100 0.00067 0.00075 -3.14076 -3.14138 0.00008 0.00000 3.14151 3.14127 -0.00002 -1.07399 1.00906 3.10384 1.06340 -3.13674 -1.04195 3.11044 -1.08970 1.00509 -1.00896 -3.10375 1.07408 3.13685 1.04206 -1.06330 1.08982 -1.00498 -3.11034 2.06873 -1.07274 -2.06890 1.07282 -0.00009 -3.14156 0.00001 -3.14157 3.14156 -0.00002 1.05198 -1.05201 3.14157 -2.08957 2.08962 0.00002 -3.14127 0.00001 0.00031 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001215 0.000247 0.009359 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155576e-05 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 R28 1 2 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 12 12 13 13 13 14 10 11 23 4 11 25 9 11 14 7 8 9 15 16 17 18 19 20 21 22 12 13 14 24 26 27 28 1.2654 1.4047 1.4111 1.0222 1.3883 1.4027 1.0321 1.3093 1.3124 1.4367 1.5522 1.5522 1.5122 1.1053 1.1077 1.1056 1.1044 1.1056 1.1044 1.1076 1.1153 1.3753 1.5094 1.4802 1.0926 1.1073 1.1073 1.1003 -DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0011|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 A44 A45 A46 A47 10 10 11 4 4 11 3 11 7 7 7 8 8 9 6 6 6 16 16 17 6 6 6 19 19 20 4 4 6 2 2 12 2 2 3 10 10 14 10 10 10 26 26 27 1 1 5 2 2 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 11 23 23 11 25 25 9 14 8 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 6 22 22 12 13 13 3 5 5 14 24 24 26 27 28 27 28 28 5 12 12 119.6798 118.9508 121.3694 120.8479 120.0959 119.0562 117.5662 119.702 111.0154 110.2586 109.1052 110.2599 109.1038 106.998 111.0442 110.2741 111.1573 107.716 108.2963 108.2345 110.2749 111.1567 111.0447 108.2345 107.715 108.2965 120.7436 122.7951 116.4613 118.34 116.2308 125.4293 112.943 124.1089 122.948 121.5483 120.4901 117.9616 111.4021 111.4017 110.1068 107.8521 107.9696 107.9703 120.8281 122.5509 116.621 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003 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 11 11 23 23 10 10 23 23 11 25 4 4 25 25 3 3 14 14 11 11 8 8 8 9 9 9 15 15 15 7 7 7 9 9 9 15 15 15 7 7 8 8 15 15 2 2 13 13 2 2 2 12 12 12 10 10 24 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 10 10 10 10 11 11 11 11 4 4 11 11 11 11 9 9 11 11 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 12 13 3 5 3 5 9 9 2 5 2 5 6 22 2 3 1 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 22 4 22 4 22 14 24 14 24 26 27 28 26 27 28 1 5 1 -0.0041 -180.0035 179.9839 -0.0155 -179.9943 0.0056 0.0181 -179.9821 -179.9851 0.0047 -179.9675 0.0326 0.0426 -179.9573 -179.9968 0.0034 0.0011 180.001 179.9995 -0.0084 -61.4155 57.9057 177.9484 61.0783 -179.6005 -59.5578 178.3123 -62.3665 57.6762 -57.9039 -177.9469 61.4169 179.6031 59.5601 -61.0761 62.3692 -57.6738 -178.31 118.5342 -61.466 -118.529 61.4708 0.0021 -179.9981 -0.0035 -180.0014 179.9958 -0.002 60.2409 -60.2409 179.9997 -119.7585 119.7598 0.0003 -179.9983 0.0098 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 180.12249999999995 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053730 0.000000 4.715051 2.376396 0.000000 4.993310 3.655954 1.376943 0.000000 2.292626 2.415507 2.423406 2.837366 0.000000 6.936585 6.039374 3.684851 2.404056 5.044166 0.000000 7.895774 6.905184 4.592756 3.442731 6.030093 1.531683 0.000000 7.894696 6.904901 4.592748 3.442531 6.029302 1.531685 2.537375 0.000000 6.278796 4.676805 2.301537 1.298540 4.134868 1.521523 2.487125 2.487114 0.000000 3.593703 1.416504 3.685277 4.848881 2.820269 7.252803 8.138800 8.138354 5.973069 0.000000 3.479685 1.448918 1.418080 2.400989 1.305984 4.801550 5.742397 5.741959 3.584505 2.457422 0.000000 2.383408 2.398079 4.183286 5.081169 2.465368 7.420237 8.351397 8.350687 6.327602 1.354357 2.774978 0.000000 4.901513 2.458516 4.830485 6.108886 4.306582 8.497531 9.330945 9.330652 7.126061 1.491053 3.793801 2.521317 0.000000 1.207322 2.847250 3.747027 4.281141 1.443833 6.455273 7.420055 7.419166 5.578334 2.477807 2.405466 1.473627 3.879815 0.000000 6.288857 6.074959 3.859840 2.482918 4.652353 1.124028 2.170316 2.170316 2.172479 7.146946 4.707441 7.107798 8.496386 5.980721 0.000000 8.658310 7.185726 4.890988 3.929742 6.652555 2.195315 1.094585 2.809111 2.776711 8.498082 6.170019 8.867421 9.577585 8.069488 3.104600 0.000000 8.512714 7.885323 5.574844 4.338731 6.805358 2.178059 1.096546 2.807745 3.452093 9.075776 6.656107 9.190435 10.317136 8.158083 2.500159 1.764754 0.000000 7.490980 6.602335 4.439325 3.396426 5.702832 2.182111 1.097050 3.494876 2.733314 7.770540 5.462830 7.946291 8.960804 7.030099 2.517329 1.770676 1.765357 0.000000 8.511743 7.885097 5.574859 4.338593 6.804683 2.178059 2.807696 1.096545 3.452085 9.075400 6.655751 9.189816 10.316895 8.157301 2.500197 3.171627 2.632989 3.813397 0.000000 7.489022 6.601876 4.439357 3.396106 5.701408 2.182109 3.494874 1.097050 2.733340 7.769779 5.462073 7.945033 8.960331 7.028495 2.517281 3.818604 3.813405 4.339380 1.765357 0.000000 8.657228 7.185362 4.890906 3.929501 6.651743 2.195316 2.809159 1.094584 2.776649 8.497556 6.169520 8.866649 9.577202 8.068570 3.104600 2.637814 3.171777 3.818614 1.764755 1.770678 0.000000 7.098377 4.896497 2.655697 2.153092 4.861288 2.221306 2.809286 2.809550 1.094784 6.279361 4.065367 6.837725 7.265185 6.280823 3.128512 2.655107 3.831370 3.134891 3.831548 3.135370 2.655339 0.000000 5.067872 1.014202 2.565020 3.939916 3.330092 6.209101 6.998948 6.999007 4.744066 2.108976 2.169133 3.307445 2.597328 3.861452 6.421788 7.124868 8.034468 6.741128 8.034541 6.741294 7.124843 4.731925 0.000000 2.635302 3.404180 5.270525 6.138926 3.431363 8.450434 9.378444 9.377657 7.397737 2.143230 3.860112 1.087680 2.802006 2.174153 8.080031 9.923282 10.190104 8.944306 10.189406 8.942907 9.922432 7.924358 4.236028 0.000000 5.578545 2.505129 1.023347 2.107306 3.317658 4.070175 4.844952 4.844854 2.558013 3.919100 2.118287 4.693841 4.806417 4.523552 4.484822 4.915981 5.894208 4.745251 5.894132 4.745146 4.915800 2.466696 2.267968 5.768996 0.000000 5.563415 2.782505 5.023992 6.335983 4.802988 8.675188 9.351731 9.590054 7.263656 2.162901 4.151156 3.249008 1.100385 4.518796 8.755115 9.522263 10.369943 8.908648 10.593426 9.331947 9.765488 7.304812 2.671476 3.561817 4.866869 0.000000 5.563441 2.782481 5.024078 6.336029 4.802995 8.675180 9.590146 9.351470 7.263588 2.162897 4.151169 3.249006 1.100387 4.518811 8.755265 9.765529 10.593522 9.332170 10.369765 8.908356 9.521764 7.304637 2.671619 3.561807 4.866652 1.780417 0.000000 4.971382 3.403119 5.770742 6.987732 4.877997 9.390901 10.243458 10.243049 8.071881 2.154415 4.607923 2.666068 1.103581 4.137099 9.301166 10.549604 11.199510 9.838213 11.199161 9.837525 10.549104 8.281540 3.676752 2.490447 5.840323 1.763168 1.763171 0.000000 1.4698553 0.2641140 0.2357303 -10.02616 -9.98131 -9.97595 -9.93846 -9.92071 -9.91059 -9.90096 -9.88425 -9.88424 -0.96300 -0.95049 -0.90804 -0.82260 -0.79117 -0.73796 -0.71444 -0.66663 -0.62232 -0.61183 -0.59074 -0.55893 -0.53794 -0.51029 -0.49513 -0.48348 -0.47146 -0.42313 -0.40201 -0.39857 -0.39773 -0.39082 -0.37571 -0.37381 -0.36940 -0.35252 -0.34302 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2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85923 0.97433 0.82596 1.32515 1.08688 0.99971 0.42381 0.20039 0.35367 1.15913 0.83119 0.82101 0.75168 0.96805 0.97017 1.17725 0.13665 0.17991 0.48958 1.15913 0.83116 0.82578 0.72902 0.92855 0.95035 1.22628 0.13334 0.15041 0.48359 1.15995 0.83005 0.91415 0.74034 0.88697 1.11401 0.86224 -0.08766 0.20856 0.25572 1.15968 0.83040 0.88365 0.70477 1.05695 0.99877 0.89987 0.14213 0.00567 0.29769 1.17432 0.81416 0.72932 0.55420 0.86420 0.90136 0.85795 0.03072 0.15720 0.00599 1.17424 0.81432 0.72750 0.68142 0.90893 0.92126 0.88889 0.20921 0.21495 0.16504 1.17424 0.81432 0.72751 0.68141 0.90897 0.92130 0.88881 0.20928 0.21502 0.16489 1.17440 0.81417 0.77029 0.45854 0.88622 0.92678 0.77477 0.01007 0.23342 0.24457 1.17445 0.81409 0.77152 0.25488 0.80990 0.95767 0.78300 -0.17005 -0.05423 0.20051 1.17444 0.81446 0.78278 0.17574 0.82066 0.88420 0.81598 0.04935 0.11571 0.17823 1.17429 0.81411 0.74822 0.53196 0.93606 0.90505 0.81618 0.24835 0.02182 0.25926 1.17415 0.81432 0.72308 0.72464 0.91229 0.90851 0.93364 0.20713 0.20345 0.20977 1.17447 0.81408 0.79305 0.25731 0.87053 0.89781 0.75661 0.16273 0.08210 0.17619 0.50547 0.24735 0.51516 0.28266 0.51393 0.25920 0.51341 0.25026 0.51393 0.25921 0.51341 0.25024 0.51516 0.28267 0.51729 0.26150 0.49884 0.20868 0.51145 0.23683 0.49809 0.23995 0.50822 0.25117 0.50822 0.25117 0.50666 0.23356 -1.1965 -9.8099 0.0100 9.8826 -66.1343 -85.4036 -85.3508 -13.8014 0.0108 0.0056 12.8286 -6.4407 -6.3879 -13.8014 0.0108 0.0056 46.8489 -40.0266 0.1420 -9.3979 -30.3124 0.0705 12.2917 11.2661 0.1171 0.0366 -4772.3157 -849.7687 -262.7066 -92.4116 0.1162 -61.2564 0.2606 0.0069 0.1679 -997.5375 -936.6649 -176.3325 0.0445 0.0884 13.3195 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 0 0 180.12249999999995 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082012 0.000000 4.735243 2.345610 0.000000 5.048267 3.647935 1.388335 0.000000 2.351304 2.406356 2.385801 2.829754 0.000000 7.131338 6.056350 3.718512 2.454604 5.140662 0.000000 8.112091 6.924784 4.640027 3.513512 6.141795 1.552200 0.000000 8.111270 6.925012 4.640069 3.513501 6.141241 1.552208 2.558661 0.000000 6.350388 4.649086 2.307371 1.309251 4.135436 1.512202 2.514274 2.514302 0.000000 3.648172 1.404721 3.653988 4.851411 2.845759 7.300972 8.188058 8.188145 5.955244 0.000000 3.527033 1.411132 1.402656 2.427339 1.312355 4.881847 5.830666 5.830546 3.599347 2.434659 0.000000 2.409898 2.387214 4.151943 5.085803 2.482129 7.508963 8.449108 8.448853 6.326844 1.375284 2.756341 0.000000 4.972017 2.475048 4.813475 6.120721 4.349502 8.529582 9.356031 9.356361 7.106016 1.509413 3.785820 2.564467 0.000000 1.265364 2.816679 3.694416 4.266191 1.436726 6.556554 7.537244 7.536700 5.570672 2.492503 2.378012 1.480188 3.918653 0.000000 6.533741 6.124423 3.890830 2.505548 4.785609 1.105338 2.180415 2.180404 2.117973 7.244085 4.815934 7.247333 8.583197 6.132638 0.000000 8.807560 7.120991 4.882755 3.967016 6.697667 2.207028 1.107651 2.831581 2.789488 8.452179 6.184093 8.878108 9.495387 8.110798 3.108404 0.000000 8.804313 7.938926 5.640681 4.423362 6.969940 2.195679 1.105609 2.790715 3.475197 9.172406 6.782710 9.347485 10.385545 8.341351 2.537375 1.787335 0.000000 7.705735 6.661558 4.516458 3.479769 5.827471 2.206027 1.104424 3.525712 2.777692 7.856682 5.578185 8.068061 9.032151 7.159504 2.519809 1.792964 1.790609 0.000000 8.803582 7.939140 5.640729 4.423370 6.969474 2.195699 2.790717 1.105611 3.475227 9.172500 6.782624 9.347275 10.385857 8.340883 2.537392 3.163091 2.566079 3.801279 0.000000 7.704240 6.661966 4.516533 3.479744 5.826462 2.206026 3.525704 1.104423 2.777734 7.856836 5.577966 8.067598 9.032739 7.158513 2.519769 3.852768 3.801260 4.381536 1.790610 0.000000 8.806764 7.121208 4.882785 3.966997 6.697129 2.207040 2.831601 1.107649 2.789509 8.452252 6.183963 8.877842 9.495709 8.110261 3.108399 2.654130 3.163125 3.852784 1.787324 1.792964 0.000000 7.093473 4.746741 2.572603 2.130725 4.781184 2.243621 2.865973 2.866041 1.115341 6.131523 3.973789 6.724059 7.100527 6.181313 3.108857 2.689909 3.883367 3.207361 3.883417 3.207476 2.689980 0.000000 5.104054 1.022244 2.525028 3.912994 3.319244 6.170252 6.956271 6.956897 4.683447 2.099620 2.130281 3.308406 2.607490 3.838780 6.415398 6.991842 8.016186 6.749094 8.016740 6.750204 6.992474 4.537086 0.000000 2.675234 3.388913 5.244524 6.155540 3.465529 8.561886 9.498954 9.498641 7.408659 2.147082 3.848194 1.092582 2.819443 2.213880 8.251118 9.950610 10.378594 9.087234 10.378329 9.086668 9.950285 7.816613 4.229106 0.000000 5.611622 2.485964 1.032146 2.104736 3.296431 4.036993 4.818867 4.818998 2.526007 3.889858 2.106898 4.673471 4.783965 4.484909 4.456025 4.824918 5.878228 4.765449 5.878343 4.765683 4.825042 2.317913 2.226613 5.748212 0.000000 5.630066 2.789958 4.990427 6.325918 4.831024 8.666651 9.330271 9.573018 7.215198 2.173509 4.128192 3.288372 1.107269 4.547907 8.801027 9.389513 10.390332 8.938442 10.609490 9.367697 9.639637 7.108439 2.669463 3.584241 4.824781 0.000000 5.630106 2.789950 4.990350 6.326022 4.831001 8.666768 9.572609 9.330809 7.215177 2.173503 4.128152 3.288373 1.107267 4.547941 8.801321 9.639060 10.609192 9.366974 10.390914 8.939409 9.389877 7.108195 2.669619 3.584233 4.824445 1.789915 0.000000 5.014955 3.398838 5.737891 6.986532 4.903134 9.426993 10.275324 10.275536 8.044775 2.151958 4.582545 2.686340 1.100319 4.161733 9.395531 10.474098 11.281763 9.912356 11.281972 9.912734 10.474298 8.113362 3.676677 2.488091 5.807065 1.785637 1.785643 0.000000 1.4500342 0.2597280 0.2318831 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5554 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -644.306684901538 -643.297790708658 1.008894192880 -644.298654376261 -1.000863667604 -644.680363507632 -0.381709131371 -644.681646640805 -0.001283133172 -644.700630064074 -0.018983423269 -644.701473468015 -0.000843403941 -644.701706333669 -0.000232865654 -644.701786942104 -0.000080608435 -644.701797452023 -0.000010509919 -644.701798656942 -0.000001204919 -644.701966988602 -0.000168331660 -644.701966993895 -0.000000005293 -644.701967139044 -0.000000145149 -644.701967206852 -0.000000067808 -644.701967212658 -0.000000005806 -644.701967213084 -0.000000000426 -644.701967213211 -0.000000000126 -644.701967213228 -0.000000000018 -644.701967213225 0.000000000004 -644.701967213 20 6.420724459799e+02 -3.179079225617e+03 1.054116403262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70734017e-01 -3.85949409e+00 3.92367775e-03 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018107739 0.079628753 -0.000070702 -0.003993483 0.025603808 -0.000026618 0.019119328 0.013690518 0.000011610 0.005082723 -0.001806378 -0.000014450 -0.012720126 -0.004991216 0.000003901 0.006888041 0.004031582 -0.000003092 -0.002713639 0.004066400 -0.006109990 -0.002712182 0.004088011 0.006098969 -0.012915365 0.023719264 -0.000035856 -0.013938726 -0.018664831 0.000019538 0.014187630 -0.021287515 0.000011540 0.002679462 0.020013376 -0.000016993 0.013380878 -0.004571464 0.000006210 -0.021973358 -0.074206157 0.000066610 0.000686736 -0.012853309 0.000020528 -0.002565497 -0.008052475 0.000895996 -0.005130797 0.003819599 0.000535367 0.003303935 0.000664587 -0.004010580 -0.005132936 0.003817959 -0.000541707 0.003306520 0.000675951 0.004005124 -0.002566338 -0.008054118 -0.000870584 0.003082094 -0.010963188 0.000014339 -0.001315503 -0.006129054 0.000003201 0.004958121 -0.002702938 0.000001830 -0.000502643 -0.005719190 0.000004062 -0.002254887 -0.002978981 -0.003224313 -0.002254969 -0.002972650 0.003228216 -0.002092758 0.002133656 -0.000002159 0.079628753 0.014457480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.711835770243 -644.711924952607 -0.000089182364 -644.711867019166 0.000057933441 -644.711953697680 -0.000086678513 -644.711957485386 -0.000003787706 -644.711966504784 -0.000009019398 -644.711966082270 0.000000422514 -644.711966668375 -0.000000586105 -644.711966713581 -0.000000045206 -644.711966733325 -0.000000019744 -644.711966734994 -0.000000001669 -644.711966735032 -0.000000000038 -644.711966735045 -0.000000000013 -644.711966735 13 6.416778565534e+02 -3.169851202271e+03 1.049658244595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.709322 -14.075684 -14.070813 -14.049167 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0.538400 0.552470 0.559348 0.595351 0.599763 0.628925 0.632368 0.651655 0.688983 0.692741 0.730477 0.743525 0.776000 0.788739 0.798375 0.817196 0.822955 0.863889 0.878799 0.891726 0.940105 0.941437 0.952570 0.991114 0.994835 1.025320 1.036258 1.053871 1.064430 1.072097 1.076726 1.091565 1.112980 1.121835 1.128255 1.164256 1.224072 1.237561 1.286354 1.299302 1.367734 1.397872 1.430517 1.476097 1.727668 22.338548 22.412210 22.443763 22.501623 22.582956 22.600988 22.612613 22.655792 22.690197 31.412516 31.461957 31.499086 31.541242 41.591358 29.117449 22.045555 22.044699 22.047169 22.044855 15.958540 15.957852 15.957518 15.954831 15.955675 15.958970 15.953750 15.956753 15.957979 1.938879 2.115262 2.395745 2.087713 1.921769 1.566625 1.614308 1.536335 1.350575 1.716699 1.686375 1.702297 1.471668 1.534082 1.291741 1.774570 1.509079 1.125796 1.159953 1.114607 1.339543 1.030582 1.095737 1.278992 1.353209 1.230375 1.105028 2.342972 1.531369 1.355866 1.237003 1.124801 1.428151 1.835866 2.038787 1.697185 1.926547 2.361245 1.775242 1.896196 1.984258 1.311407 1.349297 1.934626 1.310433 2.217965 1.162035 0.993217 1.257038 1.415823 1.258013 1.202181 1.500502 1.341813 0.987505 1.356952 1.289098 1.692282 1.076575 1.731984 1.053001 1.194642 1.333238 1.409326 1.296175 1.498554 2.134475 1.757709 1.247267 1.543324 1.420098 1.404775 1.738221 1.176201 1.643152 1.461028 1.520361 1.818511 1.340315 1.622978 1.742855 1.659968 1.365660 1.368929 2.984713 2.446511 2.433265 1.428116 2.778468 2.720722 2.332922 2.581461 2.165980 2.015879 3.116786 1.905771 2.509508 3.361818 2.557458 2.041204 2.067868 2.105875 2.317874 2.123606 2.614707 2.425385 2.663739 2.669812 2.332914 2.640028 2.617119 2.780935 2.952305 3.074653 2.919573 2.775051 3.176444 2.701456 2.891421 2.749695 2.706851 2.532003 2.601993 2.640840 2.545333 2.620118 2.708196 2.765732 2.568528 2.774166 2.698161 2.529319 2.591330 3.080364 2.951746 3.103134 3.971135 4.021311 3.845698 5.192492 57.404016 57.402406 57.411140 57.402493 57.403124 57.388838 57.397006 57.375210 57.391910 80.087375 80.078804 80.047195 80.071478 105.843599 6.416778565534D+02 PT597.900S 2018-02-15T08:05:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.181561 -0.484622 -0.417606 0.115661 0.020429 -0.089434 -0.705757 -0.705739 -0.293232 0.458253 0.188459 -0.455301 -0.810969 0.015133 0.247183 0.202181 0.226867 0.236326 0.226856 0.236343 0.202178 0.221210 0.292476 0.251719 0.261954 0.240608 0.240611 0.259774 0.00000 -10.02857 -9.98063 -9.97978 -9.94519 -9.92632 -9.91726 -9.90640 -9.89243 -9.89242 -0.96652 -0.92509 -0.90701 -0.82696 -0.79388 -0.73841 -0.71491 -0.66624 -0.62164 -0.61679 -0.59254 -0.56335 -0.54624 -0.51424 -0.49148 -0.48450 -0.46896 -0.42823 -0.40183 -0.39996 -0.39675 -0.39256 -0.37608 -0.37593 -0.37534 -0.34928 -0.34335 -0.32456 -0.31957 -0.31664 -0.30698 -0.29802 -0.27394 -0.24001 -0.20732 -0.20626 -0.20073 -0.17549 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.70932 -14.07568 -14.07081 -14.04917 -13.98032 -10.02857 -9.98063 -9.97978 -9.94519 -9.92632 -9.91726 -9.90640 -9.89243 -9.89242 -0.96652 -0.92509 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-0.04867 0.00517 -0.00567 -0.01991 -0.00349 -0.14405 0.00002 0.00162 -0.07289 -0.00395 0.03133 0.00785 0.01336 0.01612 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85916 0.97646 0.85581 1.31593 1.05427 0.99742 0.43908 0.23107 0.37163 1.15909 0.83120 0.82279 0.73485 0.98073 0.97506 1.17798 0.11811 0.17789 0.47867 1.15913 0.83116 0.82630 0.72759 0.93148 0.94518 1.22609 0.12904 0.15600 0.48173 1.15997 0.83007 0.91242 0.75300 0.87931 1.11206 0.85948 -0.07551 0.21035 0.25594 1.15971 0.83035 0.88683 0.71535 1.04938 0.99345 0.90283 0.13087 0.00858 0.29488 1.17433 0.81416 0.72912 0.56079 0.85532 0.91446 0.85261 0.02903 0.15524 0.01510 1.17428 0.81435 0.72637 0.69240 0.90195 0.91481 0.88094 0.20766 0.20937 0.16636 1.17428 0.81435 0.72637 0.69241 0.90196 0.91487 0.88086 0.20768 0.20947 0.16623 1.17444 0.81417 0.77167 0.45502 0.88613 0.91310 0.77153 0.00008 0.22738 0.24702 1.17446 0.81412 0.77018 0.27453 0.80349 0.95371 0.78309 -0.15594 -0.05295 0.20833 1.17437 0.81447 0.78292 0.15223 0.83163 0.89293 0.82209 0.04793 0.11964 0.17619 1.17433 0.81412 0.74957 0.54268 0.93670 0.89381 0.80455 0.24066 0.01747 0.25701 1.17417 0.81433 0.72287 0.72804 0.91317 0.89794 0.92975 0.21036 0.19427 0.20615 1.17454 0.81412 0.79093 0.28337 0.86026 0.88389 0.74699 0.15923 0.07483 0.19126 0.51221 0.23861 0.50996 0.29099 0.51013 0.26673 0.51038 0.25529 0.51013 0.26673 0.51037 0.25528 0.50996 0.29099 0.51189 0.29085 0.49516 0.20699 0.50906 0.24134 0.49554 0.24756 0.50565 0.25673 0.50566 0.25673 0.50752 0.23235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.233366 -0.456368 -0.413695 0.102918 0.027763 -0.100132 -0.688491 -0.688487 -0.260537 0.426973 0.185596 -0.430912 -0.791050 0.020575 0.249175 0.199052 0.223145 0.234334 0.223141 0.234350 0.199051 0.197261 0.297844 0.249594 0.256904 0.237614 0.237618 0.260130 0.00000 -7.19217491e-01 -4.09065452e+00 3.67122126e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8281 -10.3974 0.0093 10.5569 -66.8801 -87.8797 -85.4691 -16.3425 0.0112 0.0071 13.1962 -7.8034 -5.3928 -16.3425 0.0112 0.0071 29.1534 -50.1707 0.1308 -15.1481 -37.6130 0.0678 9.7934 8.6856 0.1132 0.0407 -4822.6476 -881.6145 -264.5599 -136.8913 0.1694 -87.8136 0.2509 0.0563 0.1534 -1041.7529 -952.1024 -178.6181 0.0628 0.1050 9.1230 0 -644.7119667 9.96E-9 4.243E-4 9.8110812,-5.8016687,-4.0094125,-12.1502653,0.0083196,0.0052874 C01 [X(C9H14N4O1)] -0.7192175 -4.0906545 0.0036712 @ 0.000137063 -0.000291261 -0.000004956 -0.000786085 -0.000422040 0.000001296 -0.000699271 -0.000360008 -0.000000468 -0.000022076 0.000692232 0.000000508 0.001022583 0.001518234 -0.000002483 0.000150519 0.000175136 -0.000001157 -0.000018956 -0.000139901 0.000039014 -0.000016566 -0.000140837 -0.000040754 0.001081630 -0.001049748 0.000004971 0.001296243 0.000852005 -0.000000569 -0.000641608 -0.001065160 -0.000004710 0.000155947 -0.000938688 -0.000003414 -0.000801495 0.000068680 0.000000855 -0.001150458 0.000030762 0.000013147 -0.000068520 0.000120671 -0.000000216 0.000036727 0.000187940 -0.000081642 0.000135914 -0.000080683 -0.000034335 -0.000077784 -0.000023837 0.000065233 0.000136446 -0.000080594 0.000033224 -0.000078084 -0.000023766 -0.000064695 0.000036977 0.000187953 0.000081080 -0.000243965 0.000367502 -0.000000187 0.000049786 0.000128733 -0.000000529 -0.000188535 0.000216639 -0.000000101 0.000132123 0.000081983 0.000000672 0.000150224 0.000032809 0.000073544 0.000150501 0.000032224 -0.000073392 0.000120720 -0.000076979 0.000000063 180.12249999999995 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000253224 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6903.inp" -scrdir="/scratch/" chk=000253224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253224 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001458 0.000415 0.010294 0.003149 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.436863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.8031652811 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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 0 0 180.12249999999995 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.082011 0.000000 4.735244 2.345611 0.000000 5.048268 3.647935 1.388335 0.000000 2.351304 2.406355 2.385801 2.829754 0.000000 7.131339 6.056349 3.718512 2.454604 5.140662 0.000000 8.112090 6.924783 4.640026 3.513512 6.141795 1.552199 0.000000 8.111270 6.925013 4.640069 3.513501 6.141241 1.552209 2.558661 0.000000 6.350388 4.649085 2.307370 1.309251 4.135435 1.512202 2.514274 2.514303 0.000000 3.648172 1.404721 3.653989 4.851411 2.845759 7.300972 8.188059 8.188146 5.955244 0.000000 3.527033 1.411132 1.402657 2.427339 1.312355 4.881847 5.830666 5.830546 3.599347 2.434659 0.000000 2.409898 2.387214 4.151943 5.085803 2.482128 7.508963 8.449107 8.448853 6.326843 1.375284 2.756340 0.000000 4.972016 2.475048 4.813475 6.120720 4.349501 8.529581 9.356031 9.356361 7.106015 1.509413 3.785820 2.564467 0.000000 1.265364 2.816679 3.694416 4.266191 1.436725 6.556553 7.537243 7.536700 5.570671 2.492503 2.378012 1.480188 3.918653 0.000000 6.533741 6.124423 3.890829 2.505548 4.785609 1.105338 2.180415 2.180404 2.117973 7.244085 4.815934 7.247332 8.583197 6.132638 0.000000 8.807560 7.120991 4.882754 3.967015 6.697667 2.207027 1.107651 2.831582 2.789488 8.452180 6.184093 8.878107 9.495386 8.110797 3.108404 0.000000 8.804313 7.938926 5.640681 4.423361 6.969940 2.195679 1.105609 2.790715 3.475197 9.172407 6.782710 9.347485 10.385545 8.341351 2.537376 1.787335 0.000000 7.705735 6.661558 4.516458 3.479769 5.827472 2.206027 1.104424 3.525713 2.777692 7.856683 5.578185 8.068061 9.032151 7.159503 2.519809 1.792963 1.790609 0.000000 8.803582 7.939140 5.640729 4.423369 6.969474 2.195699 2.790717 1.105610 3.475227 9.172500 6.782624 9.347274 10.385856 8.340882 2.537392 3.163092 2.566078 3.801279 0.000000 7.704241 6.661966 4.516532 3.479743 5.826462 2.206027 3.525704 1.104423 2.777735 7.856837 5.577967 8.067598 9.032739 7.158512 2.519769 3.852769 3.801260 4.381537 1.790610 0.000000 8.806764 7.121208 4.882784 3.966996 6.697128 2.207040 2.831601 1.107649 2.789509 8.452253 6.183963 8.877841 9.495708 8.110261 3.108398 2.654130 3.163125 3.852784 1.787324 1.792963 0.000000 7.093473 4.746741 2.572603 2.130724 4.781183 2.243621 2.865973 2.866042 1.115341 6.131524 3.973789 6.724059 7.100526 6.181313 3.108857 2.689909 3.883367 3.207361 3.883417 3.207476 2.689980 0.000000 5.104054 1.022245 2.525029 3.912994 3.319244 6.170252 6.956271 6.956897 4.683446 2.099621 2.130281 3.308406 2.607490 3.838781 6.415398 6.991841 8.016186 6.749094 8.016740 6.750204 6.992473 4.537086 0.000000 2.675233 3.388913 5.244525 6.155540 3.465529 8.561886 9.498954 9.498642 7.408659 2.147082 3.848194 1.092583 2.819444 2.213880 8.251118 9.950609 10.378594 9.087235 10.378328 9.086668 9.950285 7.816613 4.229107 0.000000 5.611622 2.485963 1.032146 2.104736 3.296430 4.036993 4.818867 4.818999 2.526007 3.889858 2.106897 4.673470 4.783964 4.484909 4.456025 4.824918 5.878228 4.765449 5.878343 4.765683 4.825043 2.317913 2.226612 5.748212 0.000000 5.630066 2.789958 4.990427 6.325918 4.831024 8.666651 9.330270 9.573018 7.215198 2.173509 4.128192 3.288373 1.107269 4.547908 8.801027 9.389512 10.390332 8.938442 10.609489 9.367696 9.639637 7.108439 2.669462 3.584242 4.824780 0.000000 5.630106 2.789951 4.990350 6.326022 4.831000 8.666768 9.572608 9.330809 7.215176 2.173503 4.128151 3.288373 1.107266 4.547941 8.801321 9.639059 10.609192 9.366973 10.390914 8.939409 9.389877 7.108195 2.669619 3.584233 4.824445 1.789915 0.000000 5.014955 3.398838 5.737891 6.986532 4.903134 9.426993 10.275324 10.275537 8.044775 2.151958 4.582545 2.686341 1.100319 4.161734 9.395531 10.474097 11.281763 9.912356 11.281972 9.912734 10.474298 8.113362 3.676678 2.488092 5.807064 1.785637 1.785643 0.000000 C9H14N4O 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 0 0 180.12249999999995 AuxInfo=1/0/N:7,8,13,12,9,6,10,14,11,4,2,5,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,12.2,14.1/rA:28O1NNN2N2CCCC3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s4s6;s2;s2s3s5;s10;s10;s1s5s12;s6;s7;s7;s7;s8;s8;s8;s9;s2;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4500342 0.2597280 0.2318831 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5554 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -644.320893066041 -643.269454212997 1.051438853044 -644.315983443253 -1.046529230256 -644.692020640027 -0.376037196774 -644.693042988737 -0.001022348710 -644.710651862409 -0.017608873672 -644.711477005422 -0.000825143013 -644.711816285923 -0.000339280501 -644.711947561216 -0.000131275293 -644.711960359775 -0.000012798559 -644.711962049516 -0.000001689741 -644.711967289710 -0.000005240193 -644.711967352094 -0.000000062385 -644.711967394523 -0.000000042429 -644.711967471003 -0.000000076480 -644.711967479156 -0.000000008153 -644.711967479972 -0.000000000816 -644.711967480051 -0.000000000079 -644.711967480060 -0.000000000009 -644.711967480 19 6.416778881019e+02 -3.169851313845e+03 1.049658292982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 3.49D+02 1.44D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.78D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 9.13D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 3.58D-04 2.31D-03. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 5.12D-08 3.48D-05. 11 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.45D-11 4.39D-07. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.33D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.235 -8.695 145.079 -0.006 0.013 78.560 316.087 -47.084 341.914 -0.024 0.057 116.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.600S 2018-02-15T08:09:34.000+01:00 -18.70932 -14.07569 -14.07081 -14.04917 -13.98032 -10.02857 -9.98063 -9.97977 -9.94519 -9.92632 -9.91726 -9.90640 -9.89243 -9.89242 -0.96652 -0.92509 -0.90701 -0.82696 -0.79388 -0.73842 -0.71491 -0.66624 -0.62164 -0.61679 -0.59254 -0.56335 -0.54624 -0.51424 -0.49148 -0.48450 -0.46896 -0.42823 -0.40183 -0.39996 -0.39675 -0.39256 -0.37608 -0.37593 -0.37534 -0.34928 -0.34335 -0.32456 -0.31957 -0.31664 -0.30698 -0.29802 -0.27394 -0.24001 -0.20732 -0.20626 -0.20073 -0.17549 -0.06142 -0.05469 -0.01977 0.00311 0.04576 0.07744 0.07905 0.08488 0.09556 0.11110 0.11250 0.11321 0.11640 0.13148 0.14866 0.15060 0.15221 0.15829 0.16510 0.16881 0.17762 0.17882 0.18548 0.21310 0.21373 0.21961 0.22710 0.23118 0.23888 0.24980 0.25272 0.26016 0.27091 0.27534 0.28679 0.31210 0.31778 0.32573 0.32794 0.34096 0.34105 0.34465 0.34829 0.36376 0.36806 0.39192 0.39265 0.41366 0.41947 0.42673 0.43307 0.44122 0.44968 0.46157 0.48175 0.50747 0.50865 0.53840 0.55247 0.55935 0.59535 0.59976 0.62893 0.63236 0.65165 0.68899 0.69274 0.73047 0.74352 0.77599 0.78873 0.79838 0.81719 0.82296 0.86389 0.87880 0.89173 0.94010 0.94144 0.95257 0.99112 0.99484 1.02532 1.03626 1.05387 1.06443 1.07210 1.07673 1.09156 1.11299 1.12184 1.12826 1.16426 1.22408 1.23756 1.28636 1.29930 1.36773 1.39787 1.43053 1.47610 1.72766 22.33855 22.41221 22.44376 22.50162 22.58296 22.60099 22.61262 22.65579 22.69020 31.41251 31.46196 31.49908 31.54124 41.59136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.233364 -0.456349 -0.413691 0.102933 0.027764 -0.100146 -0.688471 -0.688467 -0.260586 0.426960 0.185582 -0.430914 -0.791043 0.020576 0.249179 0.199050 0.223144 0.234331 0.223140 0.234347 0.199050 0.197276 0.297843 0.249586 0.256908 0.237614 0.237619 0.260129 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C C C C C -0.233364 -0.158506 -0.156782 0.102933 0.027764 0.149033 -0.031946 -0.031931 -0.063310 0.426960 0.185582 -0.181328 -0.055680 0.020576 0.00000 6.35637219e-01 -4.10446701e+00 -1.05758137e-03 2.14235255e+02 -8.69544718e+00 1.45079011e+02 -6.00608868e-03 1.32434244e-02 7.85597849e+01 -13.8648 -1.4600 -0.0007 -0.0003 0.0008 9.2456 12.8718 35.6276 63.8987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3330 35.4933 63.8984 80.5248 112.1804 131.9359 173.9337 193.9124 195.1037 200.9867 221.5485 222.1279 250.4441 307.0340 382.3451 410.0349 427.6460 474.4197 478.7884 503.4589 540.7823 544.8579 569.0838 596.2961 668.4166 700.0841 735.1071 853.4434 863.1898 866.6683 914.5668 922.7153 940.6352 956.9916 960.7852 985.4751 1051.0952 1055.4468 1086.9329 1106.6768 1149.5110 1157.8248 1193.3343 1216.7913 1242.3860 1287.6281 1310.3121 1340.6938 1353.0839 1376.1213 1393.7553 1400.7984 1421.9560 1465.6996 1465.9752 1466.7255 1471.0129 1478.6384 1485.7976 1534.2469 1561.8538 1609.0670 1625.9020 1659.9629 2912.7449 2970.6742 2973.1527 2974.0612 3029.4139 3049.0109 3062.6844 3073.5159 3082.4669 3086.2006 3116.4492 3184.1271 3358.3112 3518.9131 2.7419 3.4974 4.6745 3.0678 2.4376 1.5098 3.8116 1.9008 2.0369 1.3010 3.3777 3.5562 1.4382 3.0992 3.1193 3.2501 1.9286 1.8669 6.6223 4.2329 5.9022 4.0733 1.2411 5.8054 6.3162 5.0101 4.3502 2.3116 6.0112 1.4509 1.4162 1.2230 2.0687 1.4827 3.3914 2.0022 1.5232 3.0455 3.9904 2.5745 3.1278 2.1096 2.0284 1.9306 2.0959 1.3209 1.3160 1.4788 2.0114 1.1943 1.2125 1.2919 2.9604 1.0438 1.0509 1.0440 1.1810 1.0500 1.0557 1.7980 4.1493 7.4182 6.8006 6.5778 1.0853 1.0358 1.0364 1.0392 1.0857 1.0980 1.0989 1.0973 1.1006 1.0999 1.0964 1.0936 1.0745 1.0777 0.0001 0.0026 0.0112 0.0117 0.0181 0.0155 0.0679 0.0421 0.0457 0.0310 0.0977 0.1034 0.0531 0.1721 0.2687 0.3219 0.2078 0.2476 0.8944 0.6321 1.0170 0.7125 0.2368 1.2162 1.6626 1.4468 1.3850 0.9920 2.6389 0.6421 0.6979 0.6135 1.0784 0.8000 1.8445 1.1457 0.9915 1.9989 2.7776 1.8578 2.4351 1.6662 1.7019 1.6842 1.9060 1.2903 1.3312 1.5661 2.1697 1.3326 1.3878 1.4936 3.5267 1.3211 1.3306 1.3233 1.5057 1.3525 1.3731 2.4936 5.9636 11.3160 10.5922 10.6789 5.4251 5.3857 5.3979 5.4157 5.8707 6.0143 6.0732 6.1072 6.1614 6.1725 6.2738 6.5328 7.1401 7.8624 0.3868 0.0047 4.6073 1.9437 1.0836 0.1560 11.8285 2.0517 1.5321 0.6423 0.3447 4.5466 3.0084 1.6509 2.0021 0.6078 0.1045 7.3463 1.0069 9.2656 0.1674 0.6114 178.6126 4.5577 0.0959 1.0926 0.7304 3.1448 3.9428 34.5298 11.1594 14.2894 10.8057 2.0672 44.9458 4.1171 8.6369 36.4735 121.6751 7.4337 2.8061 0.7510 65.7385 246.1901 112.8180 4.1041 0.1234 18.9780 9.9831 15.6936 6.8524 23.2453 107.2285 18.8358 4.6711 1.9030 23.0191 6.0464 18.7042 350.6762 622.6373 2.6647 257.3093 279.3898 54.4658 27.4120 46.3048 28.0759 0.5522 17.7357 2.6997 84.5226 22.2170 44.4369 10.0025 4.3161 36.5460 16.6850 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.07 0.01 0.21 -0.03 -0.01 -0.21 -0.03 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.24 0.01 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