Gaussian 09 GINC-KIMIK2079 CBGUSER 000219762 EM64L-G09RevD.01 27-Nov-2017 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 309.6683999999998 0 1 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30123.inp" -scrdir="/scratch/" chk=000219762.chk nprocshared=4 mem=3GB #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 000219762 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 21 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 16 17 18 26 19 27 28 21 29 22 30 20 31 20 32 33 23 23 34 35 1.7273 1.3824 1.4037 1.4445 1.3918 1.4307 1.0251 1.346 1.3769 1.3516 1.3675 1.3783 1.443 1.428 1.4372 1.4042 1.408 1.0789 1.4028 1.4161 1.3972 1.094 1.3951 1.0921 1.1048 1.3953 1.0974 1.3937 1.0875 1.3977 1.0903 1.3994 1.09 1.0886 1.3949 1.3996 1.0911 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 16 10 10 18 10 10 19 5 5 6 12 12 21 12 12 22 13 13 20 14 14 20 18 18 19 1 1 16 17 17 23 21 21 22 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 16 17 17 18 26 26 19 27 27 6 28 28 21 29 29 22 30 30 20 31 31 20 32 32 19 33 33 16 23 23 23 34 34 22 35 35 109.8942 120.5347 129.5683 128.8386 115.7292 115.4322 108.5192 114.1957 118.7855 116.8958 105.1985 137.9055 130.0084 106.3257 123.6656 121.8133 118.8554 119.3313 119.9367 119.1798 120.8833 110.0622 122.3428 127.5949 124.132 115.6413 120.2267 118.9746 121.3853 119.6391 119.0964 120.6137 120.2894 127.1256 117.4441 115.4303 118.0686 121.799 120.1323 119.7889 120.8227 119.3885 120.662 119.3107 120.0273 120.5152 119.5165 119.9683 119.8679 120.0991 120.033 118.4188 118.6477 122.9335 120.8273 119.6264 119.5464 118.1551 120.9455 120.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 27 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 16 16 17 17 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 11 11 5 7 5 7 13 14 13 14 6 7 6 7 16 17 16 17 7 24 2 7 6 28 3 7 5 28 2 5 2 5 3 6 3 6 4 24 4 24 18 26 18 26 19 27 19 27 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 1 23 1 23 23 34 23 34 19 33 19 33 18 33 18 33 22 35 22 35 21 35 21 35 -0.014 -179.4625 -179.8882 -0.0518 -0.5043 179.3321 -166.2776 13.5981 14.395 -165.7293 0.0312 -179.9746 -179.9122 0.0819 0.3416 -179.692 -179.7148 0.2516 0.0756 -179.8636 179.5885 -0.2229 0.2003 -179.8639 179.8705 -0.1236 -0.031 -179.9679 -179.7617 0.0878 0.0926 179.942 -179.8999 0.0944 0.3099 -179.6958 -0.1052 179.8299 179.7009 -0.364 -179.8773 -0.2561 0.2491 179.8703 -179.9479 -0.2033 -0.0734 179.6712 179.9816 -0.0227 0.0166 -179.9877 -179.9806 0.0284 -0.0127 179.9963 -0.2399 179.8007 -179.8678 0.1727 -0.1149 179.9536 -179.8604 0.2082 179.9942 -0.0096 -0.0015 179.9946 0.0012 -179.9959 179.9924 -0.0047 0.0562 -179.9446 -179.9847 0.0146 0.1244 -179.8749 -179.9445 0.0562 179.9946 -0.0071 -0.0015 179.9967 0.0058 -179.9925 -179.9971 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11071 LenP2D= 35143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.01284 0.01413 0.01543 0.01612 0.01644 0.01685 0.01740 0.01769 0.01799 0.01830 0.01847 0.01951 0.01967 0.02019 0.02031 0.02059 0.02076 0.02101 0.02106 0.02111 0.02118 0.02118 0.02122 0.02123 0.02127 0.02130 0.02136 0.02146 0.02153 0.02169 0.04848 0.13281 0.15672 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16034 0.16053 0.17697 0.21906 0.22002 0.22016 0.22347 0.23450 0.23533 0.23933 0.24313 0.24559 0.24901 0.24995 0.25000 0.25022 0.25165 0.27297 0.30903 0.33186 0.33938 0.34358 0.34572 0.34692 0.34779 0.34826 0.34991 0.34997 0.35094 0.36031 0.36612 0.37519 0.38492 0.39880 0.40752 0.40955 0.41679 0.41730 0.42261 0.43464 0.43921 0.44095 0.44867 0.44944 0.45343 0.45662 0.46009 0.46233 0.46411 0.46548 0.47976 0.48834 0.50263 0.52256 0.53694 0.55045 0.61644 RFO step: Lambda=-1.71313765D-08. 1 2 0.00016354 0.00000002 0.00000005 0.00000005 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.45000 2.66064 2.63449 2.71710 2.61703 2.68517 1.93149 2.56015 2.59057 2.56536 2.58451 2.59173 2.70778 2.71303 2.70811 2.67844 2.67757 2.05868 2.68483 2.68999 2.66700 2.06423 2.66375 2.06359 2.06688 2.65448 2.06057 2.66024 2.07370 2.67075 2.07024 2.67336 2.07018 2.06981 2.66027 2.67336 2.06888 2.06532 1.93133 2.07543 2.27642 2.28821 2.00035 1.99463 1.85326 1.97006 2.06286 2.03073 1.83677 2.41568 2.24084 1.86123 2.18112 2.11011 2.08900 2.08408 2.10217 2.07336 2.10766 1.94219 2.06513 2.27587 2.15390 2.03794 2.09134 2.07717 2.09015 2.11586 2.08254 2.08218 2.11846 2.23752 2.03001 2.01565 2.05993 2.08584 2.13741 2.09840 2.09549 2.08929 2.10978 2.07788 2.09552 2.10539 2.08179 2.09600 2.08382 2.09999 2.09937 2.05850 2.06949 2.15519 2.10934 2.08905 2.08480 2.05216 2.11241 2.11861 0.00048 -3.14101 3.13958 -0.00053 -0.00212 3.14095 3.12717 -0.01316 -0.01430 3.12855 -0.00186 3.13963 3.13992 -0.00178 -0.00192 3.14017 3.13949 -0.00160 -0.00024 3.14122 -3.13891 0.00095 -0.00172 3.14015 -3.13967 0.00202 0.00025 3.14156 3.14125 0.00107 0.00036 -3.13981 3.13911 -0.00259 -0.00351 3.13798 -0.00008 -3.14151 -3.14072 0.00103 -3.13960 0.00296 0.00070 -3.13992 3.13981 -0.00100 -0.00052 -3.14132 -3.14028 0.00159 0.00080 -3.14052 3.14053 -0.00109 -0.00058 3.14098 -0.00027 3.14145 3.14033 -0.00113 -0.00010 3.14152 3.14069 -0.00088 3.14137 -0.00049 -0.00051 3.14082 0.00003 3.14153 -3.14154 -0.00003 -0.00033 3.14152 3.14112 -0.00021 0.00052 -3.14133 -3.14110 0.00024 3.14127 0.00010 -0.00006 -3.14123 0.00029 3.14147 -3.14122 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 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0.00013 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00007 0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 -0.00014 -0.00010 0.00005 0.00021 0.00001 0.00017 -0.00033 -0.00029 -0.00029 -0.00025 0.00003 0.00000 0.00006 0.00003 0.00007 0.00005 0.00005 0.00003 0.00001 0.00008 0.00015 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00011 0.00004 -0.00020 -0.00005 0.00000 -0.00003 0.00013 0.00010 0.00012 0.00004 0.00000 -0.00008 0.00006 0.00006 0.00002 0.00002 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00000 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0.00007 0.00006 0.00004 0.00000 0.00009 0.00014 -0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00004 -0.00011 0.00005 -0.00021 -0.00005 0.00001 -0.00002 0.00016 0.00013 0.00013 0.00003 -0.00001 -0.00011 0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00005 0.00002 -0.00002 -0.00003 -0.00006 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44996 2.66060 2.63453 2.71709 2.61700 2.68514 1.93151 2.56020 2.59059 2.56538 2.58456 2.59174 2.70776 2.71305 2.70807 2.67845 2.67759 2.05867 2.68482 2.68999 2.66699 2.06423 2.66372 2.06359 2.06690 2.65449 2.06058 2.66022 2.07370 2.67074 2.07024 2.67336 2.07018 2.06980 2.66026 2.67335 2.06888 2.06533 1.93135 2.07544 2.27640 2.28823 2.00035 1.99461 1.85327 1.97006 2.06291 2.03064 1.83684 2.41571 2.24079 1.86118 2.18121 2.11011 2.08898 2.08410 2.10219 2.07333 2.10766 1.94214 2.06502 2.27602 2.15385 2.03798 2.09135 2.07716 2.09012 2.11590 2.08254 2.08215 2.11850 2.23744 2.03005 2.01569 2.05996 2.08579 2.13744 2.09837 2.09549 2.08932 2.10979 2.07787 2.09553 2.10539 2.08178 2.09601 2.08383 2.09998 2.09937 2.05850 2.06955 2.15514 2.10935 2.08909 2.08475 2.05220 2.11241 2.11858 0.00034 -3.14105 3.13964 -0.00031 -0.00218 3.14106 3.12701 -0.01329 -0.01434 3.12854 -0.00182 3.13964 3.13999 -0.00174 -0.00182 3.14024 3.13955 -0.00157 -0.00024 3.14131 -3.13877 0.00090 -0.00168 3.14014 -3.13970 0.00203 0.00024 -3.14158 3.14115 0.00113 0.00016 -3.13986 3.13912 -0.00261 -0.00335 3.13811 0.00005 -3.14149 -3.14073 0.00092 -3.13957 0.00292 0.00071 -3.13998 3.13980 -0.00105 -0.00050 -3.14134 -3.14031 0.00153 0.00079 -3.14055 3.14055 -0.00106 -0.00058 3.14099 -0.00029 3.14143 3.14039 -0.00108 -0.00013 3.14152 3.14070 -0.00083 3.14138 -0.00048 -0.00048 3.14085 0.00003 3.14153 -3.14154 -0.00004 -0.00033 3.14152 3.14114 -0.00020 0.00054 -3.14131 -3.14112 0.00022 3.14127 0.00009 -0.00005 -3.14123 0.00029 3.14146 -3.14122 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000835 0.000164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.799965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 21 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 16 17 18 26 19 27 28 21 29 22 30 20 31 20 32 33 23 23 34 35 1.8257 1.4079 1.3941 1.4378 1.3849 1.4209 1.0221 1.3548 1.3709 1.3575 1.3677 1.3715 1.4329 1.4357 1.4331 1.4174 1.4169 1.0894 1.4208 1.4235 1.4113 1.0923 1.4096 1.092 1.0937 1.4047 1.0904 1.4077 1.0974 1.4133 1.0955 1.4147 1.0955 1.0953 1.4078 1.4147 1.0948 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 16 10 10 18 10 10 19 5 5 6 12 12 21 12 12 22 13 13 20 14 14 20 18 18 19 1 1 16 17 17 23 21 21 22 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 16 17 17 18 26 26 19 27 27 6 28 28 21 29 29 22 30 30 20 31 31 20 32 32 19 33 33 16 23 23 23 34 34 22 35 35 110.6569 118.9135 130.4295 131.1049 114.6114 114.2837 106.1842 112.8761 118.1931 116.352 105.2395 138.4085 128.3907 106.6404 124.9689 120.9004 119.6907 119.409 120.4456 118.7946 120.7598 111.2791 118.3233 130.3976 123.4093 116.7655 119.8252 119.0133 119.7569 121.2298 119.3208 119.3003 121.3788 128.2007 116.3108 115.4885 118.0254 119.5101 122.4645 120.2296 120.063 119.7074 120.8816 119.0539 120.0646 120.6302 119.2779 120.0919 119.3943 120.3208 120.2849 117.9435 118.5732 123.4833 120.8563 119.6936 119.4501 117.5802 121.0321 121.3877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 17 17 3 3 16 16 10 10 26 26 10 10 27 27 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 16 16 17 17 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 11 11 5 7 5 7 13 14 13 14 6 7 6 7 16 17 16 17 7 24 2 7 6 28 3 7 5 28 2 5 2 5 3 6 3 6 4 24 4 24 18 26 18 26 19 27 19 27 21 29 21 29 22 30 22 30 20 31 20 31 20 32 20 32 1 23 1 23 23 34 23 34 19 33 19 33 18 33 18 33 22 35 22 35 21 35 21 0.0276 -179.9668 179.8849 -0.0304 -0.1215 179.9632 179.1737 -0.754 -0.8195 179.2529 -0.1066 179.8875 179.9041 -0.1018 -0.1098 179.9188 179.8795 -0.0919 -0.0137 179.9786 -179.8463 0.0547 -0.0984 179.9176 -179.89 0.1159 0.0143 -180.0016 179.9805 0.0616 0.0209 -179.8981 179.8575 -0.1483 -0.2011 179.7931 -0.0044 -179.9955 -179.95 0.0589 -179.8861 0.1697 0.0401 -179.9041 179.8979 -0.0571 -0.0296 -179.9845 -179.9249 0.0912 0.0456 -179.9383 179.939 -0.0625 -0.0335 179.965 -0.0156 179.9921 179.9278 -0.0645 -0.0059 179.9957 179.9481 -0.0503 179.9871 -0.0279 -0.0295 179.9555 0.0016 179.9966 -179.997 -0.0019 -0.0191 179.9956 179.9732 -0.0121 0.03 -179.9847 -179.9716 0.0137 179.9817 0.0055 -0.0032 -179.9794 0.0166 179.9927 -179.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.091478 0.000000 5.191110 4.704440 0.000000 9.320712 1.382397 4.445184 0.000000 7.319575 2.520222 4.246878 3.627383 0.000000 5.003447 4.133742 2.411188 4.614459 2.444419 0.000000 7.046776 2.278434 2.427932 2.281307 2.486143 2.412984 0.000000 7.741373 1.403703 3.722319 2.280797 1.376931 2.752291 1.442966 0.000000 5.621451 3.610520 1.391822 3.699817 2.855110 1.367483 1.428033 2.446576 0.000000 10.297578 1.444503 6.127395 2.454929 3.209631 5.294561 3.700172 2.576857 4.970157 0.000000 8.214325 2.214675 3.176467 1.346011 3.617682 3.828780 1.437163 2.287996 2.674046 3.581025 0.000000 3.984969 6.077781 1.430714 5.875528 5.269767 3.010312 3.803122 4.990234 2.545921 7.479063 4.602852 0.000000 10.386138 2.466379 6.771559 3.717879 3.074662 5.459113 4.427215 3.055980 5.476765 1.404240 4.670041 8.019364 0.000000 11.522118 2.460106 7.072446 2.848005 4.578577 6.542311 4.681496 3.796256 6.050479 1.407963 4.168717 8.473832 2.446206 0.000000 6.000749 3.654378 3.655147 4.519604 1.351566 1.378306 2.730968 2.290886 2.363246 4.529651 4.122812 4.386389 4.407428 5.876107 0.000000 2.687833 6.685868 2.503378 6.743007 5.346187 2.903270 4.508771 5.426835 3.091626 7.999881 5.574455 1.402764 8.320045 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0.51943 0.25064 0.51783 0.24900 0.51806 0.24810 0.51877 0.24691 0.51708 0.24881 0.51413 0.22692 0.0733 -3.3134 -0.1026 3.3158 -127.1060 -129.9208 -145.6819 17.1219 -0.5251 2.2451 7.1302 4.3154 -11.4457 17.1219 -0.5251 2.2451 210.9167 -67.6991 -24.8654 38.0204 -78.4757 -17.9318 42.8883 -16.3368 -6.9373 13.4957 -13383.2450 -1649.5836 -186.7404 753.8245 60.6159 406.3264 -42.0268 152.1344 -61.5475 -2688.2342 -2725.8927 -345.0786 43.0579 53.3488 75.8606 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 0 0 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.177971 0.000000 5.278098 4.705605 0.000000 9.452945 1.407948 4.484245 0.000000 7.419332 2.489289 4.245383 3.638755 0.000000 5.098176 4.119896 2.394520 4.642359 2.454925 0.000000 7.157826 2.267341 2.438982 2.301795 2.486784 2.420742 0.000000 7.830333 1.394113 3.713506 2.304503 1.370870 2.744856 1.432896 0.000000 5.725166 3.601931 1.384872 3.728126 2.860513 1.367663 1.435674 2.437344 0.000000 10.377061 1.437830 6.122168 2.450961 3.177965 5.278924 3.684901 2.571145 4.957894 0.000000 8.330288 2.209305 3.203322 1.354771 3.607733 3.833731 1.433068 2.277363 2.681850 3.564552 0.000000 4.097710 6.077665 1.420932 5.905165 5.288360 3.023159 3.815023 4.988971 2.554281 7.474562 4.617103 0.000000 10.454163 2.478230 6.777696 3.751121 3.034998 5.443746 4.433280 3.064400 5.476387 1.417371 4.683848 8.029084 0.000000 11.625987 2.457149 7.073453 2.801104 4.573363 6.546085 4.666093 3.801353 6.046799 1.416911 4.134015 8.473951 2.463902 0.000000 6.089128 3.624020 3.630631 4.529913 1.357533 1.371486 2.720912 2.273558 2.350284 4.502299 4.107177 4.391529 4.374976 5.874501 0.000000 2.776626 6.702045 2.502146 6.794980 5.383129 2.929865 4.541049 5.444523 3.116949 8.012620 5.607887 1.420751 8.337712 9.155498 4.227079 0.000000 4.614400 7.076896 2.422213 6.664977 6.597509 4.424040 4.827461 6.135488 3.767262 8.507364 5.316371 1.423480 9.199780 9.375132 5.783699 2.461004 0.000000 11.774508 3.759127 8.186182 4.888163 4.378548 6.817518 5.824809 4.472812 6.887666 2.437450 5.959161 9.440121 1.411318 2.826592 5.685790 9.726978 10.607873 0.000000 12.816387 3.746197 8.429928 4.210656 5.547426 7.718252 6.002192 5.002295 7.344952 2.439408 5.541353 9.817204 2.832110 1.409593 6.896260 10.429584 10.758123 2.441595 0.000000 12.893718 4.261996 8.928808 5.083350 5.478503 7.844837 6.498447 5.282790 7.716054 2.824284 6.326855 10.258064 2.456984 2.453622 6.826748 10.694871 11.325408 1.413301 1.414680 0.000000 1.825662 8.104390 3.752820 8.156721 6.741229 4.288335 5.926798 6.848488 4.512199 9.417137 6.932847 2.422214 9.721620 10.556226 5.530865 1.404693 2.788743 11.103710 11.834051 12.091682 0.000000 4.096752 8.422951 3.722888 8.063103 7.739573 5.416184 6.159542 7.412069 4.992121 9.844205 6.717742 2.454748 10.466585 10.753798 6.786074 2.838891 1.407736 11.877841 12.128518 12.651379 2.413960 0.000000 2.788054 8.901360 4.268897 8.750611 7.825116 5.385077 6.650293 7.744564 5.319667 10.276817 7.447461 2.850023 10.724909 11.315502 6.702002 2.477263 2.454766 12.127055 12.646828 13.027056 1.407752 1.414683 0.000000 8.554642 3.235330 3.279435 2.103016 4.652094 4.517469 2.294356 3.350017 3.215202 4.511076 1.089405 4.597310 5.711164 4.865228 5.013465 5.780626 5.007411 6.939123 6.267582 7.186189 7.006156 6.410090 7.316472 0.000000 6.130321 4.690126 1.022102 4.165254 4.763261 3.276638 2.541617 3.959064 2.035080 6.127704 2.813324 2.063565 6.971539 6.904457 4.385203 3.371577 2.505408 8.355598 8.299642 8.950995 4.485594 3.910582 4.743825 2.574328 0.000000 9.601381 2.703835 6.352401 4.103335 2.264106 4.718200 4.183545 2.750705 4.989806 2.176927 4.764904 7.499509 1.092342 3.449045 3.520405 7.647051 8.756870 2.187150 3.924378 3.451975 9.001317 9.954092 10.086301 5.844990 6.698513 0.000000 11.730456 2.661735 6.889036 2.413066 5.068194 6.741709 4.599837 4.052320 6.031878 2.171299 3.754314 8.309358 3.445615 1.092004 6.276285 9.140160 9.070601 3.918445 2.186873 3.450381 10.520523 10.471676 11.157680 4.280933 6.566680 4.339158 0.000000 5.928372 4.546766 4.482026 5.561628 2.086963 2.090046 3.814262 3.267256 3.316560 5.233200 5.198368 5.009385 4.836961 6.641940 1.093745 4.543667 6.431537 6.020349 7.535026 7.278962 5.705750 7.283673 6.993595 6.105781 5.326213 3.841173 7.153780 0.000000 2.928630 6.249817 2.750494 6.561991 4.615011 2.202774 4.260284 4.909282 2.844244 7.467259 5.508504 2.175710 7.633876 8.699804 3.357377 1.090406 3.446159 8.993322 9.905637 10.045683 2.192372 3.929247 3.469830 5.883132 3.750164 6.858710 8.808386 3.527868 0.000000 5.711746 6.949795 2.632499 6.329821 6.864572 4.935144 4.793657 6.192416 4.009845 8.386440 4.980006 2.189868 9.226877 9.111058 6.237997 3.455992 1.097356 10.615735 10.515327 11.207797 3.886086 2.171869 3.444614 4.465801 2.263564 8.908045 8.687419 7.012125 4.353250 0.000000 12.006299 4.640766 8.821172 5.863726 4.769113 7.218546 6.548603 5.139378 7.475537 3.427618 6.848801 10.001324 2.166494 3.922106 5.976287 10.148371 11.237001 1.095524 3.436903 2.179201 11.491983 12.454816 12.594019 7.867159 9.089686 2.509799 5.013921 6.117399 9.332247 11.331415 0.000000 13.775355 4.622145 9.220828 4.838400 6.587726 8.684175 6.827834 5.945104 8.214015 3.430105 6.192992 10.627986 3.927595 2.167355 7.926412 11.322577 11.488518 3.436839 1.095493 2.180711 12.723526 12.877749 13.473417 6.790087 8.998019 5.019841 2.514048 8.600719 10.852843 11.163572 4.346316 0.000000 13.901395 5.357280 10.019894 6.150298 6.482919 8.882101 7.591700 6.360770 8.796940 3.919578 7.410752 11.342915 3.448315 3.445363 7.817133 11.752902 12.419023 2.181755 2.182614 1.095294 13.145664 13.741887 14.101436 8.250524 10.046062 4.357842 4.357595 8.197542 11.077812 12.302331 2.515082 2.516305 0.000000 4.960966 9.232744 4.590990 8.748409 8.723784 6.452057 6.992266 8.304496 5.921932 10.666509 7.393666 3.444997 11.368605 11.495984 7.823522 3.933689 2.169610 12.777112 12.888601 13.487489 3.410214 1.094803 2.173224 6.950485 4.592038 10.909168 11.133959 8.357276 5.024031 2.493878 13.397082 13.585916 14.581829 0.000000 2.921467 9.986442 5.361793 9.843037 8.843244 6.391540 7.739267 8.814223 6.397534 11.355361 8.537502 3.942857 11.773766 12.405120 7.678081 3.461970 3.450773 13.171176 13.732498 14.094247 2.182326 2.192335 1.092919 8.385524 5.817442 11.107126 12.250482 7.887773 4.368104 4.353768 13.609978 14.564195 15.164770 2.522263 0.000000 0.7827235 0.0871620 0.0784291 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= 244 246 246 247 248 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 11048 LenP2D= 35057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.94D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 247 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1387.17817083477 -1387.20609939667 -0.027928561906 -1387.44264393131 -0.236544534632 -1387.42563015967 0.017013771632 -1387.49818524214 -0.072555082464 -1387.50673908289 -0.008553840755 -1387.50782793598 -0.001088853089 -1387.50789462568 -0.000066689697 -1387.50791832464 -0.000023698965 -1387.50794227962 -0.000023954976 -1387.50794799746 -0.000005717838 -1387.50794560299 0.000002394472 -1387.50794858406 -0.000002981075 -1387.50794866935 -0.000000085286 -1387.50794867159 -0.000000002242 -1387.50794867177 -0.000000000176 -1387.50794867179 -0.000000000021 -1387.50794867182 -0.000000000037 -1387.50794867 18 1.382288189811e+03 -6.812314492471e+03 2.261323377391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88573074e-02 -1.30357777e+00 -4.03553342e-02 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015352173 0.041711493 0.001255438 -0.007215046 0.015669852 0.001245759 -0.002445296 0.011517247 0.000375808 0.012766425 -0.022082788 -0.001815636 0.011269246 -0.002808910 0.000107427 -0.001150456 0.002824229 0.000170398 0.012917984 0.001512333 -0.000178572 -0.011753336 0.002472006 0.000607048 -0.002078311 -0.002016573 0.000048368 -0.013305564 -0.007035966 -0.000616030 -0.006205852 0.018573761 0.000443109 0.016640163 -0.013761018 -0.000629230 -0.008839556 0.009318804 0.003665162 -0.006468487 -0.009701733 -0.001594566 -0.007138088 -0.003550887 -0.000153494 0.006862977 0.013214197 0.000213713 0.002697515 -0.000488525 -0.000060095 0.002563540 0.008295008 0.001812832 0.006840076 -0.005771473 -0.002033502 0.011484720 0.003189335 -0.000294414 0.007673771 -0.024416651 -0.000716479 -0.006452892 -0.008557696 -0.000133988 -0.008999629 -0.001683895 0.000105800 0.002672234 -0.009116026 -0.000307826 -0.000850305 0.003696866 0.000139362 -0.001543677 -0.002892361 -0.001521106 -0.002750647 0.000409451 0.000477256 0.002117378 -0.007227075 -0.000261466 0.000172200 -0.006814846 -0.000139303 0.003511773 -0.005441043 -0.000179751 0.000629746 0.003155017 0.000966641 0.002321924 -0.002575527 -0.000967914 0.004553153 0.001281634 -0.000082996 -0.001764229 -0.001975710 -0.000023989 -0.003381282 0.001077471 0.000076236 0.041711493 0.007999442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.51711630622 -1387.51712832324 -0.000012017026 -1387.51712829720 0.000000026045 -1387.51712837415 -0.000000076950 -1387.51712840026 -0.000000026117 -1387.51712840229 -0.000000002027 -1387.51712840240 -0.000000000110 -1387.51712840239 0.000000000007 -1387.51712840 8 1.381801911078e+03 -6.791549636770e+03 2.251178649530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227696 IEndB= 227696 NGot= 402653184 MDV= 402511035 LenX= 402511035 LenY= 402441950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 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 -100.702670 -14.100369 -14.070449 -14.051626 -14.020080 -14.015881 -10.019279 -9.995916 -9.979838 -9.978753 -9.973651 -9.961573 -9.956638 -9.944364 -9.929707 -9.928433 -9.924195 -9.918654 -9.912140 -9.911164 -9.910114 -9.909594 -9.907437 -9.181698 -7.007474 -6.993777 -6.993332 -0.991293 -0.934513 -0.899545 -0.833263 -0.812221 -0.810261 -0.767773 -0.764845 -0.745478 -0.701930 -0.684250 -0.681006 -0.677783 -0.636154 -0.616831 -0.592138 -0.581140 -0.570288 -0.549508 -0.538649 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0.85500 0.94955 0.81460 0.11433 0.14845 0.23587 1.17440 0.81410 0.76683 0.30438 0.80962 0.94972 0.81019 -0.09279 -0.22060 0.19672 1.17435 0.81407 0.75234 0.55783 0.95108 0.91664 0.76032 0.06843 0.12053 0.23508 1.17435 0.81407 0.75133 0.55394 0.91174 0.94742 0.76579 0.04631 0.19936 0.23457 1.17446 0.81413 0.78482 0.46664 0.84563 0.96435 0.74678 0.20623 0.15118 0.20325 1.17431 0.81399 0.75059 0.54915 0.92446 0.93299 0.78185 -0.04508 0.16927 0.21740 1.17433 0.81413 0.74629 0.55299 0.91707 0.91255 0.80250 0.13467 0.15665 0.26592 1.17441 0.81412 0.75501 0.53777 0.91314 0.93942 0.75177 -0.02627 0.12216 0.24504 1.17442 0.81413 0.75533 0.52905 0.92492 0.92632 0.75300 0.05389 0.02615 0.24603 1.17442 0.81417 0.75570 0.53269 0.93802 0.90967 0.75637 0.13612 -0.01640 0.24402 1.17451 0.81391 0.74882 0.67631 0.93562 0.77578 0.81742 -0.05238 -0.04973 0.25186 1.17442 0.81416 0.75774 0.51132 0.92231 0.92660 0.75549 0.01003 0.06863 0.23677 1.17436 0.81412 0.75204 0.53070 0.94293 0.89378 0.78435 0.15398 -0.00510 0.23261 0.51277 0.22865 0.49780 0.18215 0.50630 0.17919 0.51066 0.20398 0.51521 0.23154 0.49853 0.15404 0.51507 0.26052 0.51548 0.25607 0.51565 0.25507 0.51557 0.25426 0.51468 0.25135 0.51104 0.22931 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 29 30 31 32 33 34 35 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061607 -0.263138 -0.449097 -0.000651 -0.055116 -0.112942 -0.017657 0.137654 0.225640 0.415621 -0.420280 0.487439 -0.350667 -0.398872 -0.357468 -0.268925 -0.477098 -0.226562 -0.203238 -0.244778 -0.092111 -0.177470 -0.273773 0.258572 0.320047 0.314513 0.285360 0.253249 0.347427 0.224408 0.228451 0.229282 0.230174 0.233961 0.259653 0.00000 -4.32776024e-02 -1.45765757e+00 -1.46285842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1100 -3.7050 -0.3718 3.7252 -130.1011 -129.9827 -146.9094 18.8754 1.5268 0.8995 5.5633 5.6817 -11.2450 18.8754 1.5268 0.8995 211.1030 -73.3542 -32.7544 46.5300 -95.0225 -19.6865 40.2286 -17.7411 -12.3050 2.5741 -13602.9631 -1687.6413 -189.7075 841.2118 217.2593 436.2440 -74.8163 217.4348 -95.6255 -2728.9804 -2792.2675 -357.6606 -18.6947 82.6624 85.3361 0 -1387.5171284 9.079E-9 1.364E-5 4.1361549,4.2242177,-8.3603726,14.0334001,1.1351632,0.6687574 C01 [X(C17H12Cl1N5)] -0.0432776 -1.4576576 -0.1462858 @ 0.000008631 -0.000010078 -0.000005119 0.000014482 -0.000030589 0.000008289 -0.000000399 0.000029375 0.000004201 0.000031024 0.000012057 -0.000005165 0.000017572 0.000000705 -0.000002542 0.000004082 0.000012630 -0.000000043 0.000041964 -0.000039348 0.000007254 -0.000042498 0.000012493 -0.000009381 -0.000014599 -0.000019497 -0.000006590 -0.000012802 0.000009385 0.000002068 -0.000065912 0.000014073 0.000001781 0.000010888 -0.000009328 0.000002290 0.000015303 0.000010625 0.000001244 0.000025721 -0.000005282 -0.000003546 -0.000012045 0.000026240 -0.000000996 -0.000010746 -0.000004516 -0.000003701 -0.000013014 -0.000004634 0.000003917 -0.000000743 -0.000014317 -0.000005626 -0.000012394 0.000000100 0.000002721 -0.000005828 0.000003640 -0.000002957 -0.000012337 0.000012059 0.000001060 0.000012611 0.000004092 0.000003541 0.000016336 -0.000004410 0.000000897 0.000019277 -0.000006997 0.000006218 0.000000242 -0.000010416 0.000003019 -0.000005123 -0.000002297 -0.000006819 -0.000005390 -0.000000303 0.000004478 -0.000001683 0.000007747 -0.000004286 0.000009245 0.000001432 -0.000000520 0.000001359 0.000003232 0.000006046 -0.000001581 0.000000509 -0.000005911 -0.000002079 -0.000001341 0.000000164 -0.000002985 0.000000336 -0.000002692 -0.000004502 0.000004929 0.000005744 -0.000002079 -0.000002308 0.000000964 309.6683999999998 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000219762 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6683999999998 0 1 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30780.inp" -scrdir="/scratch/" chk=000219762-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 000219762 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000179 0.000045 0.057623 0.014835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.419707e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1771.0519338562 262 612 262 83 83 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 35 35 35 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 0 0 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.177972 0.000000 5.278099 4.705605 0.000000 9.452946 1.407947 4.484245 0.000000 7.419332 2.489290 4.245383 3.638755 0.000000 5.098176 4.119897 2.394520 4.642360 2.454925 0.000000 7.157826 2.267341 2.438982 2.301795 2.486785 2.420743 0.000000 7.830334 1.394113 3.713506 2.304503 1.370871 2.744857 1.432896 0.000000 5.725166 3.601931 1.384872 3.728126 2.860513 1.367663 1.435674 2.437344 0.000000 10.377061 1.437829 6.122168 2.450961 3.177966 5.278924 3.684901 2.571145 4.957895 0.000000 8.330289 2.209306 3.203322 1.354771 3.607733 3.833732 1.433068 2.277363 2.681850 3.564552 0.000000 4.097711 6.077665 1.420932 5.905165 5.288360 3.023159 3.815023 4.988971 2.554280 7.474562 4.617103 0.000000 10.454164 2.478230 6.777697 3.751121 3.034999 5.443747 4.433281 3.064401 5.476387 1.417371 4.683848 8.029084 0.000000 11.625987 2.457149 7.073453 2.801104 4.573363 6.546085 4.666093 3.801353 6.046799 1.416911 4.134015 8.473951 2.463902 0.000000 6.089129 3.624020 3.630631 4.529913 1.357532 1.371487 2.720912 2.273559 2.350284 4.502298 4.107177 4.391529 4.374976 5.874500 0.000000 2.776626 6.702045 2.502146 6.794980 5.383129 2.929865 4.541048 5.444523 3.116948 8.012620 5.607887 1.420750 8.337713 9.155498 4.227080 0.000000 4.614401 7.076896 2.422213 6.664977 6.597509 4.424040 4.827460 6.135488 3.767261 8.507364 5.316371 1.423480 9.199780 9.375132 5.783699 2.461004 0.000000 11.774508 3.759127 8.186182 4.888163 4.378548 6.817518 5.824809 4.472812 6.887666 2.437450 5.959161 9.440121 1.411318 2.826592 5.685789 9.726978 10.607873 0.000000 12.816388 3.746197 8.429929 4.210657 5.547427 7.718252 6.002193 5.002295 7.344952 2.439409 5.541353 9.817204 2.832110 1.409594 6.896260 10.429584 10.758123 2.441595 0.000000 12.893718 4.261996 8.928808 5.083350 5.478504 7.844837 6.498448 5.282790 7.716054 2.824284 6.326855 10.258064 2.456984 2.453622 6.826747 10.694872 11.325408 1.413301 1.414679 0.000000 1.825662 8.104390 3.752820 8.156721 6.741229 4.288334 5.926797 6.848488 4.512198 9.417136 6.932847 2.422214 9.721620 10.556226 5.530865 1.404692 2.788744 11.103710 11.834051 12.091682 0.000000 4.096752 8.422951 3.722887 8.063103 7.739573 5.416183 6.159542 7.412068 4.992121 9.844204 6.717742 2.454748 10.466585 10.753797 6.786074 2.838890 1.407736 11.877840 12.128518 12.651379 2.413960 0.000000 2.788054 8.901359 4.268896 8.750611 7.825116 5.385077 6.650293 7.744564 5.319666 10.276816 7.447461 2.850023 10.724909 11.315502 6.702002 2.477262 2.454766 12.127054 12.646828 13.027055 1.407752 1.414683 0.000000 8.554642 3.235330 3.279435 2.103016 4.652094 4.517469 2.294356 3.350017 3.215202 4.511076 1.089405 4.597310 5.711164 4.865228 5.013465 5.780625 5.007410 6.939123 6.267582 7.186189 7.006156 6.410089 7.316472 0.000000 6.130322 4.690126 1.022101 4.165254 4.763261 3.276638 2.541617 3.959063 2.035080 6.127704 2.813324 2.063565 6.971539 6.904457 4.385203 3.371576 2.505407 8.355598 8.299642 8.950995 4.485594 3.910582 4.743824 2.574328 0.000000 9.601381 2.703835 6.352401 4.103335 2.264106 4.718200 4.183545 2.750705 4.989805 2.176927 4.764904 7.499509 1.092342 3.449045 3.520404 7.647050 8.756870 2.187150 3.924379 3.451975 9.001316 9.954091 10.086301 5.844989 6.698512 0.000000 11.730456 2.661734 6.889035 2.413065 5.068194 6.741708 4.599837 4.052319 6.031878 2.171299 3.754314 8.309357 3.445615 1.092004 6.276284 9.140160 9.070600 3.918445 2.186874 3.450381 10.520523 10.471675 11.157679 4.280933 6.566680 4.339157 0.000000 5.928372 4.546767 4.482027 5.561629 2.086963 2.090046 3.814263 3.267257 3.316560 5.233200 5.198368 5.009385 4.836962 6.641940 1.093746 4.543667 6.431538 6.020350 7.535026 7.278962 5.705749 7.283673 6.993595 6.105781 5.326213 3.841173 7.153780 0.000000 2.928631 6.249817 2.750494 6.561991 4.615010 2.202774 4.260284 4.909282 2.844244 7.467259 5.508504 2.175710 7.633876 8.699804 3.357377 1.090407 3.446160 8.993322 9.905637 10.045683 2.192372 3.929247 3.469830 5.883132 3.750164 6.858710 8.808386 3.527867 0.000000 5.711746 6.949796 2.632499 6.329821 6.864572 4.935144 4.793656 6.192416 4.009845 8.386440 4.980006 2.189868 9.226877 9.111058 6.237997 3.455991 1.097355 10.615735 10.515328 11.207797 3.886085 2.171869 3.444614 4.465801 2.263564 8.908045 8.687419 7.012125 4.353250 0.000000 12.006299 4.640766 8.821172 5.863726 4.769113 7.218546 6.548603 5.139378 7.475537 3.427617 6.848800 10.001324 2.166493 3.922106 5.976286 10.148371 11.237000 1.095524 3.436903 2.179201 11.491982 12.454815 12.594018 7.867158 9.089685 2.509799 5.013920 6.117399 9.332246 11.331415 0.000000 13.775356 4.622144 9.220828 4.838399 6.587726 8.684175 6.827833 5.945104 8.214015 3.430105 6.192991 10.627986 3.927595 2.167355 7.926411 11.322576 11.488517 3.436839 1.095493 2.180711 12.723526 12.877748 13.473416 6.790087 8.998018 5.019841 2.514047 8.600720 10.852842 11.163572 4.346316 0.000000 13.901396 5.357280 10.019894 6.150298 6.482919 8.882101 7.591700 6.360770 8.796941 3.919578 7.410752 11.342915 3.448315 3.445364 7.817133 11.752903 12.419023 2.181755 2.182613 1.095294 13.145664 13.741887 14.101435 8.250524 10.046062 4.357843 4.357595 8.197543 11.077812 12.302331 2.515083 2.516306 0.000000 4.960967 9.232745 4.590991 8.748409 8.723784 6.452058 6.992267 8.304497 5.921932 10.666509 7.393667 3.444997 11.368606 11.495984 7.823523 3.933689 2.169611 12.777112 12.888602 13.487489 3.410215 1.094804 2.173225 6.950485 4.592038 10.909168 11.133959 8.357276 5.024032 2.493878 13.397082 13.585916 14.581829 0.000000 2.921467 9.986442 5.361793 9.843037 8.843243 6.391540 7.739267 8.814223 6.397533 11.355360 8.537502 3.942857 11.773767 12.405120 7.678081 3.461970 3.450773 13.171175 13.732498 14.094246 2.182327 2.192335 1.092919 8.385524 5.817441 11.107126 12.250481 7.887773 4.368104 4.353767 13.609978 14.564195 15.164770 2.522263 0.000000 C17H12ClN5 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 0 0 0 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:20,18,19,22,23,17,13,14,16,11,15,21,12,10,7,9,8,1,6,5,4,3,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s5s6;s12;s12;s13;s14;s18s19;s1s16;s17;s21s22;s11;s3;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7827235 0.0871620 0.0784291 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= 13861 NPrTT= 71394 LenC2= 11048 LenP2D= 35057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.94D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 243 244 246 247 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1387.20839947144 -1387.23051584199 -0.022116370556 -1387.45637202183 -0.225856179833 -1387.44027938484 0.016092636982 -1387.50725516220 -0.066975777358 -1387.51566553000 -0.008410367793 -1387.51692520142 -0.001259671426 -1387.51698951035 -0.000064308930 -1387.51700837796 -0.000018867610 -1387.51710663506 -0.000098257102 -1387.51711185848 -0.000005223420 -1387.51710900704 0.000002851439 -1387.51711267208 -0.000003665033 -1387.51711278061 -0.000000108529 -1387.51711278289 -0.000000002283 -1387.51711278320 -0.000000000311 -1387.51711278322 -0.000000000024 -1387.51711278322 0.000000000008 -1387.51711278 18 1.381801819162e+03 -6.791549164135e+03 2.251178298334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D+03 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.85D+02 4.18D+00. 105 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.45D+00 1.29D-01. 105 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.17D-04 2.72D-03. 95 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.58D-07 3.52D-05. 25 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.20D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.68D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.010 10.208 242.948 0.170 -0.254 83.829 759.569 7.968 555.576 0.446 -0.807 126.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4095.200S 2017-11-27T19:18:18.000+01:00 -100.70269 -14.10037 -14.07045 -14.05163 -14.02008 -14.01587 -10.01928 -9.99593 -9.97983 -9.97875 -9.97366 -9.96157 -9.95664 -9.94437 -9.92971 -9.92843 -9.92420 -9.91865 -9.91214 -9.91116 -9.91011 -9.90959 -9.90743 -9.18172 -7.00749 -6.99380 -6.99335 -0.99130 -0.93451 -0.89954 -0.83326 -0.81222 -0.81026 -0.76778 -0.76484 -0.74548 -0.70193 -0.68425 -0.68101 -0.67778 -0.63616 -0.61683 -0.59214 -0.58114 -0.57029 -0.54951 -0.53865 -0.51722 -0.50596 -0.48212 -0.47477 -0.46614 -0.45396 -0.44059 -0.43452 -0.42507 -0.41787 -0.41007 -0.40262 -0.40233 -0.39433 -0.39181 -0.38991 -0.37721 -0.36614 -0.34781 -0.34004 -0.33341 -0.33067 -0.32488 -0.30982 -0.30297 -0.28106 -0.27242 -0.27075 -0.26869 -0.25356 -0.25313 -0.23124 -0.23051 -0.22233 -0.21190 -0.20442 -0.09690 -0.07180 -0.05510 -0.04471 -0.03683 -0.03382 -0.01723 -0.00474 0.02329 0.07646 0.07787 0.08272 0.09055 0.09577 0.10354 0.10654 0.11321 0.11945 0.12325 0.13114 0.13752 0.14187 0.14904 0.15921 0.16097 0.16426 0.17213 0.18256 0.19047 0.19895 0.21047 0.21998 0.22204 0.22469 0.23222 0.23816 0.24380 0.24759 0.25513 0.25843 0.25906 0.26904 0.27177 0.27567 0.28263 0.29053 0.29307 0.30040 0.30352 0.30896 0.32146 0.32274 0.32316 0.33018 0.33268 0.34155 0.35185 0.35313 0.35415 0.35992 0.36297 0.36632 0.37697 0.37720 0.37794 0.38621 0.38677 0.39210 0.39399 0.39677 0.40041 0.40570 0.41023 0.43073 0.43195 0.43460 0.44194 0.45487 0.45654 0.46977 0.47064 0.47142 0.48486 0.50355 0.51229 0.52554 0.53530 0.55687 0.55786 0.56978 0.57493 0.58640 0.60331 0.60795 0.60853 0.61558 0.61731 0.62408 0.62675 0.63616 0.65814 0.66296 0.66952 0.67509 0.69319 0.69873 0.71079 0.72340 0.73055 0.77144 0.79079 0.79946 0.82362 0.84142 0.85077 0.85997 0.88195 0.89883 0.91007 0.91596 0.92978 0.94362 0.96008 0.97132 0.97805 0.98919 0.99480 1.00314 1.01941 1.03783 1.06950 1.08041 1.10521 1.12351 1.13667 1.15443 1.15894 1.18352 1.19694 1.21211 1.23118 1.24165 1.30901 1.33091 1.37256 1.39827 1.42296 1.44718 1.47363 1.47951 1.52687 1.55387 5.87500 5.90963 5.91266 8.81927 22.25347 22.29701 22.35430 22.47532 22.52206 22.54513 22.55342 22.55562 22.56993 22.58898 22.62398 22.63024 22.67606 22.67893 22.70961 22.76018 22.76990 31.45307 31.47328 31.48831 31.52756 31.54965 217.72240 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 29 30 31 32 33 34 35 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061616 -0.263188 -0.449140 -0.000634 -0.055102 -0.113008 -0.017635 0.137609 0.225746 0.415679 -0.420232 0.487626 -0.350629 -0.398931 -0.357639 -0.268984 -0.477142 -0.226620 -0.203199 -0.244769 -0.092197 -0.177479 -0.273718 0.258578 0.320063 0.314508 0.285380 0.253298 0.347412 0.224446 0.228477 0.229269 0.230163 0.233958 0.259650 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 15 16 17 18 19 20 21 22 23 Cl N N N N N C C C C C C C C C C C C C C C C C -0.061616 -0.263188 -0.129077 -0.000634 -0.055102 -0.113008 -0.017635 0.137609 0.225746 0.415679 -0.161654 0.487626 -0.036121 -0.113551 -0.104342 0.078428 -0.252696 0.001858 0.026070 -0.014607 -0.092197 0.056479 -0.014068 0.00000 3.58259306e-02 -1.46523681e+00 -6.61990882e-03 4.52009962e+02 1.02079944e+01 2.42948043e+02 1.69916157e-01 -2.54320351e-01 8.38293044e+01 -3.0186 -1.7607 -0.0025 -0.0024 -0.0013 7.6979 22.5673 31.7653 46.8279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5190 31.7261 46.7943 54.2701 75.3823 119.6057 143.7467 162.1093 178.1701 203.7881 228.1813 244.4646 289.1629 306.4064 321.0350 340.0458 374.2371 391.9922 410.3643 441.9239 504.9722 505.7497 552.3657 559.0195 561.1214 606.3399 615.7423 619.9472 632.9791 650.2150 676.4069 677.9758 684.8087 702.3587 703.7919 764.2700 772.8663 780.1971 786.2263 826.5478 858.0604 861.0039 878.7278 881.4458 933.8507 936.0944 943.1967 956.3305 963.7630 980.0005 987.7925 993.4476 1006.8421 1020.4104 1039.5205 1052.1189 1072.0249 1090.7297 1096.5618 1137.5118 1172.9000 1179.2169 1190.5165 1222.7254 1236.6906 1258.0135 1280.5746 1297.6313 1325.6922 1335.2373 1360.4257 1370.7042 1385.9707 1397.4954 1405.7899 1432.0268 1435.7166 1452.4053 1469.4911 1489.4960 1510.2450 1526.9534 1569.4070 1597.2404 1604.3600 1611.5876 1613.9879 3116.5265 3131.4012 3143.3702 3154.3987 3161.8526 3166.4851 3176.0308 3181.6657 3188.9148 3191.4768 3206.9752 3539.8411 7.5869 5.4010 4.6376 8.2093 5.7171 8.6349 4.9601 6.7665 5.4741 6.7323 4.9705 7.2812 5.8357 6.0388 4.9333 5.1861 8.0831 9.8959 2.9667 3.1266 3.8782 5.2070 2.6656 7.7958 4.4901 7.5977 6.7931 1.5921 6.2189 8.2471 7.5162 6.0364 2.1066 2.1100 6.9130 8.5051 1.6435 1.5509 3.0208 1.8193 7.1163 1.2457 1.4092 7.0362 1.4130 1.3899 1.4017 6.4597 1.3336 6.1049 6.2106 1.3485 1.3026 3.2145 3.8114 3.0893 1.9573 1.6057 1.6377 3.5796 1.0544 1.0825 1.1426 2.4381 2.1946 3.5665 1.4341 6.1286 1.5827 3.0311 2.2457 4.2103 8.0917 5.6325 3.6820 2.8293 2.7462 2.5319 2.4221 2.6276 3.7400 6.5187 7.3660 6.8671 3.3433 6.2770 5.3288 1.0897 1.0855 1.0908 1.0919 1.0965 1.0924 1.0971 1.0973 1.0954 1.0938 1.0971 1.0756 0.0023 0.0032 0.0060 0.0142 0.0191 0.0728 0.0604 0.1048 0.1024 0.1647 0.1525 0.2564 0.2875 0.3340 0.2996 0.3533 0.6670 0.8959 0.2943 0.3598 0.5827 0.7847 0.4792 1.4354 0.8329 1.6458 1.5174 0.3605 1.4681 2.0543 2.0261 1.6348 0.5821 0.6133 2.0175 2.9270 0.5784 0.5562 1.1002 0.7323 3.0870 0.5441 0.6411 3.2209 0.7260 0.7176 0.7347 3.4808 0.7298 3.4545 3.5704 0.7841 0.7780 1.9720 2.4266 2.0148 1.3253 1.1255 1.1603 2.7290 0.8546 0.8869 0.9541 2.1477 1.9776 3.3256 1.3856 6.0802 1.6389 3.1840 2.4488 4.6607 9.1579 6.4812 4.2872 3.4185 3.3352 3.1468 3.0816 3.4347 5.0259 8.9549 10.6894 10.3221 5.0703 9.6053 8.1786 6.2358 6.2711 6.3501 6.4013 6.4586 6.4534 6.5200 6.5445 6.5629 6.5640 6.6482 7.9408 0.0234 0.4818 0.0082 0.1012 0.6596 1.3154 0.3414 0.4614 1.2289 1.3239 1.0347 0.3132 0.0187 3.9471 3.0512 1.1075 5.0538 7.5314 0.0015 9.1426 1.4999 1.4058 22.8953 5.3958 0.5333 1.1343 0.8904 22.0638 1.5840 17.0846 50.9775 17.9208 34.8757 36.7934 29.9857 5.7857 58.4493 60.9935 59.8854 14.1183 44.6593 0.0038 0.8129 1.6156 33.7190 6.7245 10.0880 117.9175 0.2686 7.1804 1.0876 0.1759 2.4717 2.5276 10.9007 25.9198 15.7480 3.2175 18.3410 9.0915 0.2255 0.8316 13.4933 4.0863 23.9371 2.7752 16.4881 126.2028 13.2689 88.4330 74.8296 1.9269 19.8339 172.8708 0.6304 25.1260 42.2360 27.6340 209.2592 348.0637 34.9188 383.1337 592.5590 18.0725 524.1693 18.3442 0.8722 12.8103 0.0194 23.6985 13.5358 23.1444 10.9843 31.2925 4.0184 5.2306 36.0562 1.8094 24.6227 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 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