Gaussian 09 GINC-KIMIK2028 CBGUSER 000225625 EM64L-G09RevD.01 9-Dec-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 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6872.inp" -scrdir="/scratch/" chk=000225625.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 000225625 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 18 21 34 21 14 18 31 6 8 22 23 7 10 9 11 9 12 13 14 24 15 25 16 26 17 27 15 28 17 29 30 19 20 32 21 33 1.2157 1.3732 0.9976 1.2091 1.4354 1.4067 1.0234 1.5112 1.5114 1.1073 1.1073 1.4298 1.3827 1.4672 1.3877 1.4311 1.3837 1.3869 1.4121 1.0942 1.4019 1.0887 1.4081 1.0866 1.4069 1.0866 1.4084 1.087 1.3944 1.0889 1.0887 1.502 1.3351 1.095 1.4827 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 14 14 18 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 1 1 4 18 18 20 19 19 21 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 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 34 18 31 31 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 14 24 24 15 25 25 16 26 26 17 27 27 10 15 15 14 28 28 17 29 29 16 30 30 4 19 19 20 32 32 21 33 33 3 20 20 112.6043 126.0209 115.2074 118.7717 102.9944 111.7924 111.7922 111.9856 111.9855 106.4261 110.208 128.4181 121.3738 108.3455 120.2313 131.4232 110.203 129.0661 120.7308 108.249 131.2249 120.5261 117.7709 121.2403 120.9888 119.0659 120.8661 120.068 118.3802 121.3148 120.305 118.4403 121.1033 120.4564 121.9049 116.7646 121.3306 120.2275 118.9546 120.8179 120.9896 119.1701 119.8402 120.933 119.2402 119.8268 123.368 123.1903 113.4417 119.948 118.2026 121.8494 120.8147 123.0981 116.0872 120.3748 109.5115 130.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 18 18 31 31 14 14 31 31 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 4 4 10 10 12 12 29 29 1 1 4 4 18 18 32 32 19 19 33 33 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 3 20 10 15 10 15 1 19 1 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 24 14 24 8 13 8 13 15 25 15 25 7 13 7 13 16 26 16 26 17 27 17 27 4 15 4 15 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 30 20 32 20 32 21 33 21 33 2 3 2 3 -0.0012 180.0 0.0352 -179.9671 -179.9705 0.0272 -0.0051 179.9933 -179.9992 -0.0008 -0.0005 179.9995 -120.4014 59.5985 120.4003 -59.5998 0.0004 -179.9996 120.2687 -59.7313 -120.2676 59.7324 0.0004 -179.9996 -179.9996 0.0004 179.9995 0.0017 -0.0006 -179.9984 -0.0001 179.9995 179.9999 -0.0005 0.0002 179.9996 -179.9998 -0.0004 -0.0002 -179.9999 179.9998 0.0001 -179.9999 0.0 0.0001 180.0 -179.9999 0.0002 -0.0003 179.9999 179.9977 0.0001 -0.0045 179.9979 -0.0007 179.9986 179.9999 -0.0008 -0.0001 179.9996 180.0 -0.0002 0.0003 -179.9997 -179.9999 0.0002 -179.9972 0.0036 0.0005 -179.9987 -0.0001 179.9999 -179.9998 0.0001 0.0036 -179.9932 -179.9948 0.0084 -179.9984 0.0009 -0.0017 179.9975 -179.951 0.0502 0.0497 -179.9491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9229 LenP2D= 29824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.86D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00894 0.00995 0.01177 0.01224 0.01319 0.01333 0.01415 0.01509 0.01576 0.01603 0.01704 0.01745 0.01830 0.01831 0.01991 0.01995 0.02022 0.02043 0.02047 0.02081 0.02085 0.02137 0.02138 0.02162 0.02166 0.02169 0.02188 0.02948 0.04871 0.07098 0.08527 0.09317 0.13701 0.15546 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16275 0.21381 0.21987 0.22081 0.22425 0.22546 0.22853 0.23085 0.23509 0.23984 0.24522 0.24677 0.24918 0.25000 0.25394 0.25584 0.30036 0.30436 0.30884 0.32888 0.32899 0.33569 0.33872 0.34210 0.34428 0.34949 0.34958 0.35026 0.35149 0.35200 0.35251 0.35404 0.35998 0.36477 0.38565 0.41068 0.41609 0.42703 0.43050 0.43710 0.43857 0.44245 0.45429 0.46088 0.46876 0.47272 0.48009 0.48186 0.49559 0.53396 0.58825 0.82718 0.98777 RFO step: Lambda=-5.33046894D-07. 1 2 0.00028640 0.00000010 0.00000006 0.00000001 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 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 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 2.40171 2.65159 1.88138 2.37490 2.68498 2.64417 1.93398 2.88041 2.88155 2.09293 2.09293 2.69938 2.64943 2.78257 2.67154 2.70210 2.65591 2.67081 2.69284 2.06289 2.65907 2.06961 2.67994 2.07143 2.67196 2.07107 2.69526 2.07481 2.67920 2.07062 2.07079 2.82116 2.57384 2.07784 2.79516 2.06841 1.90506 2.24802 2.01012 2.02504 1.79697 1.95002 1.95001 1.95572 1.95572 1.85792 1.91676 2.24165 2.12477 1.89907 2.09124 2.29288 1.91916 2.26170 2.10232 1.89282 2.28670 2.10366 2.06205 2.13700 2.08413 2.07753 2.11400 2.09166 2.07679 2.10949 2.09690 2.07321 2.11170 2.09828 2.14226 2.04049 2.10044 2.11035 2.08829 2.08454 2.10449 2.09084 2.08786 2.10590 2.09067 2.08661 2.16654 2.14590 1.97075 2.11450 2.09474 2.07395 2.10868 2.10483 2.06968 2.13326 1.93353 2.21640 -0.00006 -3.14153 0.00000 -3.14159 -3.14158 0.00001 -0.00002 -3.14155 3.14156 0.00003 0.00000 3.14158 -2.10189 1.03970 2.10187 -1.03972 0.00000 -3.14159 2.09797 -1.04363 -2.09796 1.04364 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00003 -3.14157 3.14156 -0.00004 3.14159 -0.00001 0.00000 3.14159 3.14144 -0.00002 -0.00015 3.14157 0.00000 -0.00031 0.00001 -0.00016 0.00015 -0.00009 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00012 -0.00008 0.00001 -0.00010 0.00009 -0.00002 -0.00004 0.00001 0.00000 0.00005 0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00012 -0.00003 0.00014 -0.00007 -0.00004 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00018 0.00000 -0.00004 0.00001 -0.00006 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00007 -0.00003 -0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00004 -0.00006 -0.00005 -0.00004 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-0.00001 -0.00009 -0.00009 -0.00008 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00029 -0.00007 0.00093 -0.00030 -0.00038 0.00068 -0.00001 0.00001 0.00002 0.00005 0.00005 -0.00011 0.00007 0.00002 -0.00009 -0.00011 0.00011 0.00000 0.00011 -0.00012 0.00001 -0.00006 0.00000 0.00006 -0.00007 0.00002 0.00005 0.00000 -0.00021 0.00021 -0.00013 -0.00010 0.00022 -0.00007 -0.00011 0.00018 0.00011 -0.00030 0.00019 -0.00014 -0.00001 0.00015 0.00013 0.00011 -0.00024 0.00000 0.00014 -0.00014 -0.00017 0.00008 0.00008 0.00019 -0.00017 -0.00002 0.00016 -0.00023 0.00006 -0.00020 0.00037 -0.00016 0.00027 -0.00028 0.00001 0.00001 -0.00001 -0.00001 0.00012 -0.00014 0.00014 -0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00013 0.00010 0.00012 0.00003 0.00002 0.00001 0.00000 0.00034 -0.00025 0.00035 -0.00024 2.40166 2.65083 1.88140 2.37466 2.68544 2.64397 1.93398 2.88036 2.88136 2.09297 2.09297 2.69969 2.64922 2.78261 2.67126 2.70233 2.65583 2.67068 2.69288 2.06288 2.65919 2.06965 2.68000 2.07137 2.67201 2.07107 2.69516 2.07472 2.67912 2.07062 2.07077 2.82117 2.57385 2.07784 2.79545 2.06834 1.90599 2.24772 2.00975 2.02572 1.79696 1.95003 1.95003 1.95577 1.95577 1.85781 1.91683 2.24168 2.12468 1.89896 2.09135 2.29288 1.91927 2.26159 2.10233 1.89276 2.28670 2.10372 2.06198 2.13702 2.08418 2.07753 2.11379 2.09186 2.07666 2.10940 2.09712 2.07314 2.11158 2.09846 2.14237 2.04019 2.10063 2.11021 2.08829 2.08469 2.10461 2.09095 2.08762 2.10590 2.09081 2.08647 2.16637 2.14598 1.97083 2.11468 2.09457 2.07393 2.10884 2.10460 2.06974 2.13306 1.93389 2.21623 0.00021 3.14137 0.00001 -3.14159 -3.14159 0.00000 0.00010 3.14150 -3.14149 -0.00009 0.00000 3.14159 -2.10195 1.03964 2.10194 -1.03966 0.00000 -3.14159 2.09800 -1.04359 -2.09799 1.04360 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00012 3.14149 -3.14152 0.00008 -3.14156 0.00001 0.00002 3.14159 -3.14141 -0.00027 0.00020 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000041 0.001490 0.000286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.958367e-07 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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 18 21 34 21 14 18 31 6 8 22 23 7 10 9 11 9 12 13 14 24 15 25 16 26 17 27 15 28 17 29 30 19 20 32 21 33 1.2709 1.4032 0.9956 1.2567 1.4208 1.3992 1.0234 1.5242 1.5249 1.1075 1.1075 1.4284 1.402 1.4725 1.4137 1.4299 1.4054 1.4133 1.425 1.0916 1.4071 1.0952 1.4182 1.0962 1.4139 1.096 1.4263 1.0979 1.4178 1.0957 1.0958 1.4929 1.362 1.0995 1.4791 1.0946 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 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 21 14 14 18 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 12 12 17 13 13 16 1 1 4 18 18 20 19 19 21 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 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 34 18 31 31 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 14 24 24 15 25 25 16 26 26 17 27 27 10 15 15 14 28 28 17 29 29 16 30 30 4 19 19 20 32 32 21 33 33 3 20 20 109.1518 128.8019 115.1717 116.0265 102.9587 111.7277 111.7276 112.0545 112.0543 106.4512 109.8223 128.4373 121.7404 108.8086 119.819 131.3724 109.9596 129.5861 120.4543 108.4508 131.0182 120.531 118.1467 122.4413 119.412 119.0335 121.1234 119.8431 118.9913 120.8651 120.1436 118.7861 120.9913 120.2226 122.7424 116.9114 120.3463 120.914 119.6505 119.4355 120.5782 119.7965 119.6254 120.6592 119.7866 119.5542 124.1335 122.9511 112.9154 121.1517 120.0199 118.8284 120.8185 120.5978 118.5837 122.227 110.7829 126.9902 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 34 34 18 18 31 31 14 14 31 31 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 4 4 10 10 12 12 29 29 1 1 4 4 18 18 32 32 19 19 33 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 21 21 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 3 20 10 15 10 15 1 19 1 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 24 14 24 8 13 8 13 15 25 15 25 7 13 7 13 16 26 16 26 17 27 17 27 4 15 4 15 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 30 20 32 20 32 21 33 21 33 2 3 2 -0.0033 180.0036 0.0001 -179.9999 -179.9994 0.0005 -0.0013 180.0023 -180.0018 0.0018 -0.0002 179.9995 -120.4292 59.5706 120.4285 -59.5718 0.0002 -179.9998 120.2045 -59.7954 -120.204 59.796 0.0001 180.0 -179.9996 0.0002 -179.9997 -0.0001 0.0 179.9996 0.0 179.9999 -179.9998 0.0001 -0.0003 179.9998 179.9995 -0.0004 -0.0001 180.0 179.9999 0.0 -180.0 0.0 0.0 180.0 -179.9999 0.0 0.0 179.9999 179.9999 -0.0001 0.0002 -179.9997 0.0002 179.9999 180.0001 -0.0002 0.0 -180.0 -180.0 0.0 0.0001 180.0 -179.9998 0.0001 -180.0 0.0003 -0.0001 -179.9998 -0.0001 -180.0 179.9999 0.0 0.0016 180.0013 -180.0019 -0.0023 -180.0002 -0.0005 0.0001 179.9999 -180.0086 -0.0014 -0.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975450 0.000000 5.164335 2.241983 0.000000 2.310475 5.986578 5.240227 0.000000 4.982392 9.952394 9.965902 5.088732 0.000000 4.131151 9.056911 8.808733 3.726493 1.511176 0.000000 5.223571 9.986789 9.456930 4.218698 2.412626 1.429815 0.000000 6.348439 11.320555 11.168154 6.077032 1.511387 2.365392 2.348572 0.000000 6.458013 11.329520 10.893783 5.665024 2.413757 2.348977 1.467221 1.431087 0.000000 2.796633 7.682689 7.443996 2.489283 2.606200 1.382689 2.452492 3.725386 3.666199 0.000000 5.296494 9.696301 8.870363 3.719579 3.724882 2.442987 1.387721 3.713112 2.602447 2.848437 0.000000 7.591294 12.564488 12.503756 7.451297 2.614343 3.728541 3.663126 1.383683 2.446701 5.063478 4.979262 0.000000 7.777395 12.585516 12.018342 6.780630 3.727015 3.711803 2.599700 2.447019 1.386934 4.981329 3.299372 2.842628 0.000000 2.923152 7.299607 6.671779 1.435352 3.847064 2.392734 2.785158 4.696906 4.229761 1.412062 2.436619 6.078943 5.359105 0.000000 4.310360 8.402171 7.484866 2.421693 4.284294 2.788722 2.404473 4.698233 3.827144 2.458814 1.401934 6.049794 4.678621 1.408414 0.000000 8.744710 13.714371 13.498008 8.328585 3.853864 4.700098 4.229386 2.397813 2.784287 6.080589 5.360749 1.408098 2.437343 6.907358 6.611109 0.000000 8.824574 13.723773 13.279901 8.042605 4.279624 4.693747 3.823919 2.783848 2.400300 6.047295 4.681566 2.439086 1.406881 6.608592 6.040835 1.394436 0.000000 1.215748 4.783310 4.451898 1.406745 5.515636 4.388182 5.209839 6.732695 6.581771 3.009538 4.960652 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.83106 0.82398 0.77203 0.96997 0.98467 1.14983 0.16596 0.15862 0.48936 1.17418 0.81412 0.72048 0.68669 0.87008 0.91247 0.93196 0.18429 0.16017 0.25013 1.17436 0.81365 0.75404 0.42868 0.94113 0.89824 0.75622 -0.16061 -0.16077 0.21601 1.17431 0.81370 0.75421 0.44412 0.91262 0.93171 0.78453 -0.06031 -0.15919 0.21681 1.17437 0.81373 0.75589 0.40057 0.92086 0.91144 0.76444 -0.08310 -0.15937 0.20679 1.17433 0.81370 0.75528 0.42976 0.92339 0.92100 0.77993 -0.06867 -0.13267 0.21925 1.17426 0.81389 0.74292 0.61817 0.94422 0.94050 0.77467 0.10040 0.23189 0.22634 1.17432 0.81401 0.74875 0.54021 0.92490 0.94643 0.76910 0.10954 0.13118 0.23650 1.17432 0.81401 0.74900 0.55793 0.92648 0.94715 0.76930 0.04109 0.21633 0.24078 1.17432 0.81401 0.74973 0.53672 0.92378 0.94681 0.76969 0.04934 0.20055 0.24310 1.17438 0.81403 0.76577 0.29638 0.80210 0.96169 0.81423 -0.09912 -0.25135 0.20123 1.17430 0.81407 0.74552 0.55484 0.92731 0.91842 0.79806 0.17522 0.13459 0.26447 1.17438 0.81413 0.75595 0.50843 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2.1272 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070336 0.000000 5.199791 2.330030 0.000000 2.359840 6.036716 5.175393 0.000000 5.134157 10.204076 10.043711 5.125582 0.000000 4.270634 9.245576 8.828809 3.749836 1.524247 0.000000 5.358457 10.128910 9.418392 4.244804 2.416706 1.428449 0.000000 6.510929 11.556621 11.213720 6.119736 1.524853 2.385566 2.354884 0.000000 6.606286 11.501900 10.873042 5.697764 2.420397 2.359009 1.472473 1.429888 0.000000 2.913811 7.845910 7.460293 2.497893 2.635521 1.402017 2.472501 3.764768 3.696195 0.000000 5.413035 9.767069 8.756728 3.730726 3.753895 2.459155 1.413721 3.744266 2.630311 2.869205 0.000000 7.779787 12.846794 12.586655 7.517217 2.651750 3.771949 3.688683 1.405445 2.461101 5.126765 5.026896 0.000000 7.945649 12.754633 11.980311 6.828573 3.761139 3.745962 2.626275 2.468874 1.413330 5.033219 3.334444 2.860222 0.000000 3.003225 7.368892 6.596212 1.420828 3.890457 2.425107 2.826002 4.750312 4.276960 1.424988 2.465025 6.154516 5.423097 0.000000 4.404847 8.441606 7.356356 2.426399 4.315619 2.806954 2.430938 4.733604 3.857144 2.473557 1.407119 6.104161 4.718997 1.426268 0.000000 8.941843 13.978615 13.553014 8.402069 3.902085 4.753989 4.269382 2.432802 2.817547 6.153913 5.418332 1.418161 2.460439 6.993399 6.674635 0.000000 9.011907 13.934638 13.275771 8.103516 4.329107 4.742167 3.858834 2.820601 2.433378 6.113729 4.725444 2.463111 1.413943 6.684739 6.090901 1.417769 0.000000 1.270930 4.854976 4.429390 1.399235 5.616800 4.465865 5.274094 6.834364 6.659692 3.070257 4.994917 8.186052 7.899662 2.543262 3.773933 9.219518 9.092871 0.000000 2.430646 3.648656 2.937765 2.411083 7.106077 5.915580 6.610513 8.295864 8.036958 4.533777 6.135965 9.659605 9.218081 3.795249 4.795069 10.659723 10.462137 1.492895 0.000000 2.890463 2.372672 2.450338 3.680271 7.960570 6.918330 7.760608 9.259851 9.144881 5.516330 7.405540 10.580717 10.385373 4.996735 6.099515 11.667619 11.578258 2.487480 1.362018 0.000000 4.368810 1.403163 1.256744 4.878763 9.412559 8.319471 9.076245 10.681165 10.492609 6.921226 8.592128 12.018360 11.687915 6.265875 7.230538 13.073426 12.922005 3.854342 2.471270 1.479135 0.000000 5.139125 10.155420 10.147672 5.426417 1.107531 2.190855 3.180356 2.195465 3.185484 2.998781 4.445598 3.025372 4.456289 4.312465 4.887087 4.333139 4.906133 5.754688 7.232527 7.985340 9.446981 0.000000 5.139145 10.155503 10.147708 5.426425 1.107531 2.190854 3.180350 2.195463 3.185478 2.998787 4.445593 3.025372 4.456283 4.312470 4.887087 4.333137 4.906129 5.754699 7.232553 7.985376 9.447023 1.774263 0.000000 2.190089 7.257454 7.183779 2.740444 2.947805 2.190740 3.473530 4.328728 4.548366 1.091636 3.960610 5.590077 5.935476 2.179471 3.457095 6.761432 6.904006 2.774493 4.260407 5.021699 6.483837 3.060742 3.060754 0.000000 6.445155 10.606560 9.427483 4.596902 4.606859 3.460563 2.190575 4.287743 2.957780 3.964349 1.095191 5.416622 3.179587 3.454427 2.170984 5.529878 4.586556 5.928673 6.958109 8.269746 9.376183 5.318186 5.318179 5.055669 0.000000 8.001127 13.059008 12.988834 8.047912 2.948803 4.325427 4.535073 2.181173 3.460337 5.575210 5.923963 1.096152 3.956340 6.750511 6.887298 2.184947 3.455115 8.559939 10.051115 10.865862 12.329463 3.073206 3.073209 5.845676 6.410682 0.000000 8.280696 12.894938 11.929484 6.875278 4.608981 4.282386 2.949024 3.467814 2.189472 5.419310 3.173900 3.956173 1.095965 5.529223 4.573872 3.452898 2.181839 8.067139 9.286345 10.524191 11.751387 5.322960 5.322954 6.415904 2.666536 5.052274 0.000000 4.900941 8.350406 6.990975 2.627370 5.412530 3.904817 3.427491 5.769483 4.783189 3.462921 2.171183 7.115987 5.467398 2.186063 1.097940 7.585965 6.873245 4.022992 4.737122 6.093891 7.051853 5.969028 5.969028 4.355305 2.495277 7.938824 5.132763 0.000000 9.923257 14.979289 14.612327 9.474067 4.818327 5.792679 5.363559 3.426827 3.913221 7.185356 6.508355 2.180857 3.447943 8.070711 7.770340 1.095725 2.178656 10.255464 11.707677 12.686675 14.105633 5.147302 5.147301 7.734433 6.581512 2.513104 4.350674 8.677592 0.000000 10.034993 14.907520 14.157084 9.004420 5.423876 5.776056 4.784142 3.916331 3.429080 7.125156 5.474545 3.450790 2.177032 7.596089 6.873579 2.177961 1.095817 10.054719 11.389693 12.542125 13.858071 5.986178 5.986173 7.953972 5.147177 4.352922 2.509982 7.558923 2.499923 0.000000 3.232382 6.076967 4.833932 1.023417 5.951914 4.499494 4.734471 6.807211 6.206867 3.378622 3.930488 8.212656 7.205434 2.074388 2.525422 8.986563 8.545674 2.064443 2.471907 3.833167 4.790541 6.302821 6.302831 3.745638 4.609942 8.824896 7.099073 2.273915 10.074683 9.374463 0.000000 3.398641 4.032173 2.625802 2.609641 7.659727 6.343079 6.824861 8.722127 8.289156 5.028402 6.130960 10.114915 9.364990 4.020418 4.731491 11.010902 10.675042 2.253935 1.099545 2.123285 2.667718 7.863058 7.863081 4.966422 6.819693 10.603500 9.303949 4.422550 12.083699 11.540686 2.213206 0.000000 2.598223 2.525170 3.387180 4.078478 7.719144 6.851848 7.856472 9.109050 9.164419 5.470766 7.696406 10.369147 10.472804 5.233638 6.484186 11.540062 11.584341 2.712266 2.137945 1.094555 2.221504 7.656782 7.656820 4.784542 8.640910 10.546859 10.722814 6.649480 12.518943 12.591479 4.468489 3.103213 0.000000 6.025115 0.995586 2.403108 6.825205 11.152648 10.153204 10.984582 12.483928 12.379481 8.751287 10.548826 13.788725 13.605480 8.193593 9.194691 14.898493 14.812656 5.719794 4.414417 3.237498 1.968926 11.117515 11.117606 8.204883 11.343911 14.023688 13.700365 9.016645 15.909851 15.768554 6.758746 4.612279 3.510711 0.000000 1.3842959 0.0919441 0.0862642 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= 216 216 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9174 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 216 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.466318549750 -934.583186370701 -0.116867820951 -934.671797504692 -0.088611133991 -934.209527731719 0.462269772974 -934.816472705534 -0.606944973815 -934.853071900423 -0.036599194889 -934.855847767542 -0.002775867119 -934.855995818016 -0.000148050473 -934.856023358416 -0.000027540400 -934.856030660889 -0.000007302473 -934.856010659741 0.000020001148 -934.856010296776 0.000000362965 -934.856010947464 -0.000000650688 -934.856010981123 -0.000000033659 -934.856011015047 -0.000000033923 -934.856011016281 -0.000000001235 -934.856011016364 -0.000000000082 -934.856011016348 0.000000000015 -934.856011016375 -0.000000000027 -934.856011016 19 9.312766583848e+02 -5.029617256306e+03 1.738990094878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53471919e-01 5.73627617e-01 -2.26888928e-04 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 8 8 8 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 1 -0.015442704 -0.073081856 -0.000012218 0.014074848 -0.030547899 -0.000035093 0.017237558 0.071647167 0.000068395 -0.006620688 -0.001988887 -0.000001008 0.001735468 -0.005228850 0.000001240 -0.009996652 0.004663823 -0.000002585 -0.008103126 -0.017541287 0.000005411 0.009851754 0.005500491 -0.000001352 0.013610450 -0.011090969 0.000004198 0.005869200 -0.011805490 0.000004269 0.003134721 0.013330745 -0.000004040 -0.006015342 -0.004748356 0.000001479 -0.008596949 0.008244328 -0.000003415 0.023939400 0.002495861 0.000002870 -0.005267459 0.004020911 0.000000754 -0.008594837 -0.011329355 0.000003373 -0.004295906 0.013132247 -0.000004525 0.017677231 0.070637956 0.000009192 -0.027371308 0.014737480 0.000014096 0.022240038 -0.015875693 -0.000002827 -0.021118966 -0.046769715 -0.000041126 0.000282606 -0.000426787 0.000041664 0.000282595 -0.000425943 -0.000040544 -0.000215453 0.004030194 -0.000001392 -0.001772842 0.004307964 -0.000001601 -0.000471449 -0.006247222 0.000002010 -0.000215265 0.006338980 -0.000001975 0.005015102 0.005126585 -0.000001596 -0.004774372 -0.001389116 0.000000471 -0.004486623 0.002248888 -0.000000768 0.001962546 -0.001714637 -0.000003056 0.004259548 0.001521636 -0.000001007 -0.002955982 0.005385323 -0.000003795 -0.004857143 0.002841482 0.000004503 0.073081856 0.015559157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.869741043928 -934.869762906571 -0.000021862643 -934.869750770801 0.000012135770 -934.869765134823 -0.000014364021 -934.869765679222 -0.000000544399 -934.869765713625 -0.000000034403 -934.869765717399 -0.000000003773 -934.869765718878 -0.000000001480 -934.869765718995 -0.000000000116 -934.869765719014 -0.000000000020 -934.869765719 10 9.303395592537e+02 -4.999918492501e+03 1.724632043854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.818937 -18.773840 -18.749835 -14.063100 -10.047765 -10.022348 -9.966683 -9.946141 -9.940624 -9.922124 -9.920877 -9.918763 -9.917966 -9.916685 -9.915953 -9.913236 -9.910138 -9.909701 -9.909412 -9.909098 -9.909035 -1.022756 -0.963397 -0.942589 -0.880107 -0.813615 -0.774205 -0.751267 -0.732312 -0.702522 -0.681142 -0.669872 -0.636797 -0.632136 -0.598212 -0.562846 -0.555457 -0.529235 -0.525695 -0.515669 -0.489524 -0.480383 -0.468723 -0.436951 -0.427317 -0.422807 -0.417430 -0.408710 -0.405090 -0.398697 -0.395102 -0.391260 -0.388787 -0.384893 -0.371093 -0.365379 -0.357207 -0.341776 -0.338722 -0.335431 -0.324825 -0.318612 -0.301512 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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 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 -18.81894 -18.77384 -18.74984 -14.06310 -10.04776 -10.02235 -9.96668 -9.94614 -9.94062 -9.92212 -9.92088 -9.91876 -9.91797 -9.91668 -9.91595 -9.91324 -9.91014 -9.90970 -9.90941 -9.90910 -9.90903 -1.02276 -0.96340 -0.94259 -0.88011 -0.81362 -0.77421 -0.75127 -0.73231 -0.70252 -0.68114 -0.66987 -0.63680 -0.63214 -0.59821 -0.56285 -0.55546 -0.52924 -0.52569 -0.51567 -0.48952 -0.48038 -0.46872 -0.43695 -0.42732 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85918 0.97330 0.86322 1.30904 1.03728 1.02994 0.44482 0.22552 0.38768 1.13239 0.85935 0.95620 0.89285 1.00530 1.17190 1.26149 0.21886 0.40198 0.51762 1.13255 0.85916 0.97780 0.85299 1.28354 1.06451 1.02287 0.43802 0.23743 0.37959 1.15917 0.83106 0.82573 0.76281 0.97706 0.98897 1.14474 0.15103 0.15980 0.48015 1.17420 0.81413 0.72017 0.69314 0.86025 0.90997 0.93285 0.18383 0.15979 0.24809 1.17439 0.81369 0.75281 0.44891 0.93135 0.89599 0.75498 -0.15644 -0.15854 0.21780 1.17434 0.81372 0.75292 0.46900 0.90891 0.92435 0.77998 -0.06686 -0.16155 0.21950 1.17439 0.81376 0.75436 0.42636 0.91358 0.90661 0.76125 -0.07803 -0.15577 0.20839 1.17435 0.81373 0.75359 0.45408 0.91410 0.91831 0.77744 -0.07029 -0.14369 0.22242 1.17430 0.81392 0.74331 0.62284 0.93308 0.93688 0.77107 0.11476 0.22591 0.22920 1.17435 0.81403 0.74880 0.54986 0.91783 0.93823 0.76474 0.10448 0.13155 0.23898 1.17436 0.81404 0.74867 0.56955 0.91626 0.94038 0.76486 0.03964 0.20817 0.24486 1.17436 0.81404 0.74955 0.54900 0.91406 0.93895 0.76492 0.04957 0.19276 0.24681 1.17438 0.81408 0.76481 0.30402 0.80334 0.95606 0.81228 -0.10068 -0.24822 0.20303 1.17434 0.81409 0.74561 0.56566 0.92389 0.90836 0.79349 0.16904 0.12548 0.26686 1.17442 0.81416 0.75588 0.52295 0.93217 0.91255 0.75500 0.12465 -0.00561 0.24961 1.17442 0.81414 0.75514 0.52439 0.92780 0.91803 0.75595 0.09088 0.02446 0.24859 1.17451 0.81414 0.79057 0.21629 0.89559 0.84560 0.75835 0.07961 0.02879 0.16440 1.17445 0.81397 0.76275 0.55534 0.91149 0.95139 0.72731 0.04604 0.11932 0.23896 1.17442 0.81407 0.76349 0.52335 0.88884 0.97368 0.74008 0.00163 0.12131 0.21242 1.17465 0.81399 0.80850 0.23159 0.88784 0.82326 0.72847 0.12242 0.06384 0.17665 0.50465 0.24484 0.50465 0.24484 0.50440 0.17388 0.51570 0.24218 0.51613 0.24097 0.51632 0.24641 0.51532 0.26159 0.51585 0.25753 0.51592 0.25768 0.49691 0.19163 0.50882 0.24635 0.50269 0.20675 0.47296 0.14526 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 O O O 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 H -0.262503 -0.417936 -0.248448 -0.480520 -0.696418 0.325058 0.185672 0.275097 0.185968 -0.565245 -0.382865 -0.420780 -0.394017 0.516916 -0.486825 -0.235789 -0.233785 0.232154 -0.301019 -0.213299 0.168797 0.250514 0.250514 0.321724 0.242121 0.242904 0.237274 0.223085 0.226621 0.226407 0.311454 0.244832 0.290558 0.381778 0.00000 -5.67951007e-01 6.84594000e-01 -1.47489005e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4436 1.7401 0.0000 2.2609 -106.8518 -113.0921 -126.6335 0.7232 -0.0007 -0.0021 8.6740 2.4337 -11.1077 0.7232 -0.0007 -0.0021 36.3927 19.7067 -0.0542 -64.2960 -60.1401 0.0149 20.2456 -3.7086 -0.0149 0.0199 -11278.5301 -1001.0611 -139.7617 -617.4848 0.5774 15.0739 0.0674 0.6052 0.0941 -2585.0368 -2464.1939 -216.9591 0.0707 0.1765 -3.5305 0 -934.8697657 7.235E-9 8.021E-5 6.4489146,1.8094046,-8.2583192,0.5377095,-0.0004872,-0.0015429 C01 [X(C17H13N1O3)] -0.567951 0.684594 -0.0000147 @ -0.000032304 0.000008236 -0.000002928 -0.000164457 0.000374790 -0.000004599 -0.000048986 -0.000151405 -0.000005040 0.000322530 -0.000013376 -0.000001544 -0.000053369 0.000030486 -0.000000294 0.000099810 -0.000127064 0.000000298 0.000029062 0.000219869 -0.000000133 0.000041554 -0.000087050 0.000000137 -0.000055676 0.000102268 -0.000000148 -0.000065828 -0.000018224 0.000000146 -0.000075865 -0.000093692 0.000000419 0.000016522 -0.000054805 0.000000035 0.000035549 -0.000004830 -0.000000070 -0.000227039 -0.000030142 -0.000000276 0.000137531 0.000017323 -0.000000550 0.000021046 0.000036418 0.000000025 -0.000027692 -0.000017739 -0.000000010 -0.000086992 0.000034357 0.000007976 -0.000017705 -0.000040021 -0.000003368 -0.000069443 0.000017640 -0.000004379 0.000311359 -0.000165800 0.000014585 0.000005891 -0.000017310 0.000003686 0.000005934 -0.000017350 -0.000003533 0.000000210 -0.000000760 -0.000000099 -0.000032398 0.000003793 0.000000022 0.000022725 0.000004301 0.000000003 0.000018346 0.000004973 -0.000000007 -0.000020761 -0.000008591 0.000000054 -0.000015256 0.000016296 -0.000000010 -0.000009582 -0.000016678 0.000000016 -0.000074859 0.000025308 -0.000000261 -0.000007222 0.000005242 -0.000000246 -0.000018057 0.000029744 0.000000225 0.000035422 -0.000066205 -0.000000133 266.18679999999983 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000225625 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4345.inp" -scrdir="/scratch/" chk=000225625-Freq.chk nprocshared=4 mem=7GB #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 000225625 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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| 0.000375 0.000080 0.001176 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.517051e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1410.0771465944 236 556 236 73 73 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 34 34 34 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070336 0.000000 5.199791 2.330030 0.000000 2.359839 6.036716 5.175394 0.000000 5.134157 10.204076 10.043711 5.125582 0.000000 4.270634 9.245576 8.828809 3.749836 1.524247 0.000000 5.358457 10.128910 9.418392 4.244805 2.416706 1.428450 0.000000 6.510929 11.556621 11.213721 6.119736 1.524853 2.385566 2.354884 0.000000 6.606287 11.501900 10.873042 5.697764 2.420397 2.359009 1.472473 1.429888 0.000000 2.913811 7.845910 7.460293 2.497893 2.635521 1.402018 2.472501 3.764768 3.696196 0.000000 5.413035 9.767069 8.756729 3.730726 3.753895 2.459155 1.413720 3.744266 2.630311 2.869205 0.000000 7.779787 12.846793 12.586655 7.517217 2.651749 3.771949 3.688683 1.405445 2.461101 5.126765 5.026895 0.000000 7.945649 12.754633 11.980311 6.828573 3.761138 3.745962 2.626274 2.468873 1.413330 5.033219 3.334444 2.860222 0.000000 3.003224 7.368891 6.596211 1.420827 3.890457 2.425108 2.826003 4.750312 4.276961 1.424988 2.465026 6.154517 5.423097 0.000000 4.404847 8.441606 7.356356 2.426399 4.315619 2.806954 2.430939 4.733604 3.857145 2.473557 1.407119 6.104161 4.718997 1.426269 0.000000 8.941843 13.978614 13.553014 8.402068 3.902085 4.753989 4.269381 2.432802 2.817547 6.153913 5.418332 1.418161 2.460439 6.993399 6.674635 0.000000 9.011906 13.934637 13.275771 8.103516 4.329107 4.742167 3.858833 2.820600 2.433378 6.113729 4.725443 2.463111 1.413943 6.684739 6.090901 1.417769 0.000000 1.270930 4.854976 4.429389 1.399235 5.616801 4.465865 5.274094 6.834365 6.659692 3.070258 4.994917 8.186052 7.899662 2.543262 3.773933 9.219518 9.092871 0.000000 2.430645 3.648656 2.937765 2.411084 7.106077 5.915581 6.610514 8.295865 8.036958 4.533777 6.135966 9.659606 9.218081 3.795248 4.795069 10.659724 10.462137 1.492895 0.000000 2.890463 2.372672 2.450338 3.680271 7.960570 6.918330 7.760608 9.259851 9.144881 5.516330 7.405539 10.580717 10.385373 4.996734 6.099515 11.667618 11.578257 2.487479 1.362017 0.000000 4.368810 1.403162 1.256744 4.878763 9.412560 8.319471 9.076246 10.681166 10.492609 6.921226 8.592128 12.018360 11.687915 6.265875 7.230539 13.073427 12.922005 3.854342 2.471270 1.479135 0.000000 5.139125 10.155420 10.147672 5.426416 1.107531 2.190855 3.180356 2.195465 3.185484 2.998781 4.445597 3.025372 4.456289 4.312465 4.887087 4.333139 4.906132 5.754689 7.232528 7.985340 9.446981 0.000000 5.139145 10.155502 10.147708 5.426425 1.107532 2.190854 3.180350 2.195463 3.185478 2.998787 4.445593 3.025372 4.456283 4.312470 4.887087 4.333137 4.906128 5.754700 7.232553 7.985376 9.447023 1.774263 0.000000 2.190088 7.257453 7.183779 2.740443 2.947805 2.190741 3.473530 4.328728 4.548367 1.091636 3.960610 5.590077 5.935476 2.179471 3.457095 6.761433 6.904006 2.774493 4.260407 5.021698 6.483837 3.060742 3.060755 0.000000 6.445155 10.606559 9.427483 4.596902 4.606858 3.460563 2.190575 4.287743 2.957780 3.964349 1.095190 5.416622 3.179586 3.454427 2.170984 5.529878 4.586556 5.928673 6.958109 8.269746 9.376184 5.318186 5.318179 5.055669 0.000000 8.001128 13.059008 12.988835 8.047912 2.948803 4.325427 4.535073 2.181173 3.460336 5.575210 5.923963 1.096152 3.956340 6.750511 6.887298 2.184946 3.455114 8.559939 10.051116 10.865862 12.329463 3.073206 3.073210 5.845677 6.410682 0.000000 8.280697 12.894938 11.929484 6.875279 4.608981 4.282386 2.949024 3.467814 2.189472 5.419310 3.173900 3.956173 1.095965 5.529224 4.573873 3.452898 2.181839 8.067140 9.286346 10.524191 11.751388 5.322960 5.322954 6.415905 2.666536 5.052274 0.000000 4.900941 8.350406 6.990974 2.627369 5.412530 3.904817 3.427491 5.769484 4.783189 3.462921 2.171183 7.115987 5.467399 2.186063 1.097940 7.585965 6.873245 4.022991 4.737122 6.093890 7.051853 5.969028 5.969028 4.355305 2.495277 7.938825 5.132764 0.000000 9.923256 14.979289 14.612327 9.474067 4.818327 5.792678 5.363558 3.426826 3.913221 7.185355 6.508354 2.180857 3.447943 8.070711 7.770339 1.095724 2.178655 10.255464 11.707677 12.686674 14.105633 5.147302 5.147301 7.734433 6.581511 2.513104 4.350673 8.677592 0.000000 10.034992 14.907519 14.157083 9.004419 5.423875 5.776056 4.784141 3.916330 3.429080 7.125156 5.474544 3.450790 2.177031 7.596089 6.873578 2.177961 1.095817 10.054719 11.389693 12.542124 13.858071 5.986177 5.986172 7.953972 5.147176 4.352922 2.509982 7.558923 2.499923 0.000000 3.232382 6.076966 4.833932 1.023418 5.951914 4.499494 4.734472 6.807211 6.206868 3.378623 3.930488 8.212656 7.205435 2.074388 2.525423 8.986564 8.545674 2.064443 2.471908 3.833166 4.790542 6.302821 6.302831 3.745638 4.609943 8.824896 7.099073 2.273916 10.074683 9.374463 0.000000 3.398641 4.032173 2.625802 2.609642 7.659728 6.343080 6.824861 8.722128 8.289157 5.028402 6.130961 10.114915 9.364990 4.020418 4.731491 11.010902 10.675042 2.253935 1.099545 2.123285 2.667719 7.863059 7.863081 4.966422 6.819694 10.603500 9.303950 4.422550 12.083699 11.540686 2.213206 0.000000 2.598222 2.525170 3.387180 4.078478 7.719143 6.851848 7.856472 9.109050 9.164418 5.470765 7.696406 10.369147 10.472804 5.233637 6.484186 11.540061 11.584340 2.712266 2.137944 1.094556 2.221504 7.656781 7.656820 4.784542 8.640910 10.546859 10.722814 6.649479 12.518942 12.591478 4.468488 3.103213 0.000000 6.025115 0.995586 2.403109 6.825205 11.152649 10.153205 10.984583 12.483929 12.379481 8.751288 10.548827 13.788725 13.605480 8.193592 9.194691 14.898493 14.812656 5.719794 4.414417 3.237499 1.968926 11.117516 11.117606 8.204883 11.343911 14.023688 13.700366 9.016645 15.909851 15.768554 6.758746 4.612279 3.510712 0.000000 C17H13NO3 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 0 266.18679999999983 AuxInfo=1/0/N:16,17,12,13,15,11,19,20,5,10,8,6,14,9,7,18,21,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1/rA:34O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s11s14;s12;s13s16;s1s4;s18;s19;s2s3s20;s5;s5;s10;s11;s12;s13;s15;s16;s17;s4;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3842960 0.0919441 0.0862642 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= 11628 NPrTT= 60511 LenC2= 9174 LenP2D= 29621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.09D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.486236969849 -934.587163827413 -0.100926857564 -934.645953275595 -0.058789448182 -934.229468545379 0.416484730216 -934.840939444428 -0.611470899049 -934.864727379045 -0.023787934617 -934.869498470963 -0.004771091918 -934.869775234761 -0.000276763798 -934.869825912593 -0.000050677832 -934.869834326242 -0.000008413649 -934.869764477457 0.000069848786 -934.869763184736 0.000001292720 -934.869764959788 -0.000001775051 -934.869764937792 0.000000021996 -934.869765006534 -0.000000068742 -934.869765009320 -0.000000002786 -934.869765009563 -0.000000000242 -934.869765009642 -0.000000000079 -934.869765009638 0.000000000003 -934.869765010 19 9.303395625624e+02 -4.999918536316e+03 1.724632062150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728760. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.10D+03 3.72D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.98D+02 2.90D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.06D+00 1.48D-01. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.11D-03 4.07D-03. 89 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.59D-07 3.37D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.21D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.75D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 520.684 11.016 199.326 -0.001 -0.001 80.337 901.098 59.304 481.442 -0.004 -0.002 122.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2400S Sat Dec 9 17:27:54 2017 -18.81894 -18.77384 -18.74984 -14.06310 -10.04776 -10.02235 -9.96668 -9.94614 -9.94062 -9.92212 -9.92088 -9.91876 -9.91797 -9.91668 -9.91595 -9.91324 -9.91014 -9.90970 -9.90941 -9.90910 -9.90903 -1.02276 -0.96340 -0.94259 -0.88011 -0.81362 -0.77421 -0.75127 -0.73231 -0.70252 -0.68114 -0.66987 -0.63680 -0.63214 -0.59821 -0.56285 -0.55546 -0.52924 -0.52569 -0.51567 -0.48952 -0.48038 -0.46872 -0.43695 -0.42732 -0.42281 -0.41743 -0.40871 -0.40509 -0.39870 -0.39510 -0.39126 -0.38879 -0.38489 -0.37109 -0.36538 -0.35721 -0.34178 -0.33872 -0.33543 -0.32482 -0.31861 -0.30151 -0.29736 -0.29117 -0.28376 -0.26228 -0.24418 -0.23993 -0.23483 -0.22403 -0.22007 -0.19141 -0.12662 -0.06537 -0.05148 -0.03434 -0.02559 0.00331 0.03251 0.03434 0.03479 0.07442 0.07891 0.08901 0.10356 0.10798 0.11789 0.12391 0.12498 0.12749 0.13112 0.13875 0.14690 0.15069 0.16577 0.17043 0.18263 0.18699 0.19470 0.20605 0.21355 0.21658 0.21691 0.22629 0.22718 0.24473 0.24696 0.25535 0.25811 0.26261 0.27139 0.28195 0.28757 0.29115 0.29719 0.29764 0.29945 0.31200 0.31754 0.32017 0.33032 0.33450 0.33624 0.34703 0.34909 0.35267 0.36406 0.36689 0.36801 0.37381 0.37406 0.37778 0.38754 0.39284 0.39515 0.39789 0.41220 0.41406 0.41641 0.42212 0.42868 0.43883 0.44086 0.45320 0.45967 0.47123 0.48774 0.49322 0.49569 0.51176 0.51668 0.52609 0.53099 0.53212 0.55140 0.56086 0.58249 0.59215 0.60106 0.60203 0.60526 0.61300 0.63079 0.63859 0.64551 0.67137 0.69961 0.72169 0.73338 0.73635 0.74806 0.75802 0.76398 0.77227 0.78197 0.78919 0.80011 0.83069 0.83645 0.87123 0.88907 0.90623 0.91040 0.92438 0.93385 0.95199 0.95814 0.96505 0.97306 0.99485 1.00507 1.01216 1.03090 1.05348 1.09660 1.12883 1.14190 1.14614 1.15763 1.19517 1.20303 1.21490 1.24023 1.28309 1.28766 1.31938 1.38115 1.40821 1.43675 1.45887 1.47645 1.55383 1.69326 1.72393 22.25770 22.30643 22.43475 22.44710 22.52605 22.54248 22.57186 22.58830 22.61488 22.64229 22.66697 22.69181 22.70398 22.72807 22.74510 22.78807 22.81479 31.48836 41.44486 41.52403 41.55095 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 O O O 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 H -0.262500 -0.417935 -0.248448 -0.480519 -0.696419 0.325061 0.185675 0.275108 0.185961 -0.565236 -0.382869 -0.420779 -0.394021 0.516908 -0.486827 -0.235790 -0.233784 0.232149 -0.301018 -0.213300 0.168797 0.250514 0.250514 0.321723 0.242121 0.242904 0.237274 0.223085 0.226622 0.226407 0.311454 0.244831 0.290558 0.381778 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 O O O N C C C C C C C C C C C C C C C C C -0.262500 -0.036157 -0.248448 -0.169065 -0.195391 0.325061 0.185675 0.275108 0.185961 -0.243513 -0.140748 -0.177876 -0.156747 0.516908 -0.263742 -0.009168 -0.007377 0.232149 -0.056186 0.077258 0.168797 0.00000 5.66367633e-01 6.85901923e-01 -6.65837915e-05 5.20683803e+02 1.10158432e+01 1.99325794e+02 -9.55108110e-04 -5.15513936e-04 8.03373967e+01 -8.3616 -4.2707 -0.3114 -0.0006 -0.0004 0.0009 22.9713 38.0987 46.3166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9518 38.0855 46.3164 57.3230 95.4463 117.5294 138.1720 154.1755 172.1457 179.0415 236.1255 239.9713 252.2628 276.5969 344.6603 356.6427 402.2495 422.4685 437.2666 488.0962 500.5715 506.3396 546.5661 570.4187 578.7482 595.9413 604.6304 639.7099 649.5879 653.2076 707.9910 708.9634 728.8325 742.9696 746.5917 771.7419 778.3983 823.6273 826.6992 870.0520 906.3012 910.7064 916.1192 944.3535 946.3214 947.2496 967.6939 976.6525 986.8126 991.9623 994.9717 1025.2158 1057.3341 1097.8381 1126.7771 1132.3332 1138.4564 1167.8685 1171.5458 1188.8841 1202.6891 1218.1204 1226.9479 1274.0748 1291.9315 1306.1929 1313.3336 1327.7648 1372.9514 1388.0112 1424.9990 1444.0147 1451.5198 1459.0023 1488.9626 1511.0111 1588.1132 1590.9029 1595.1713 1620.9288 1623.7613 1630.0388 1657.1216 2985.5459 3030.1291 3107.4082 3112.2254 3122.1656 3129.0486 3142.5921 3147.1239 3161.7648 3170.2075 3182.4479 3520.1615 3520.6581 7.2664 7.0532 7.1292 7.1107 5.4130 7.4727 3.8696 4.8361 6.5632 3.0402 6.7902 2.1323 4.0880 9.1953 6.8458 4.0656 6.5600 2.6962 2.9150 4.7265 4.1126 3.1501 5.9826 1.7409 5.9965 2.4434 6.3320 6.4439 1.4273 1.6351 2.8994 5.8868 8.3107 1.6388 6.1181 4.9853 2.1568 4.8511 1.5830 1.3678 2.1410 1.6287 5.3309 3.4841 1.3787 1.4121 4.2084 1.7829 1.3518 1.0879 6.7231 2.1273 2.1891 2.0960 1.9638 1.1524 1.6304 1.2711 1.3891 1.7598 1.8834 1.4635 1.7455 1.9895 1.5688 1.6471 2.1850 2.5627 4.9603 4.6942 1.1713 3.0780 3.4111 2.6322 3.6102 2.2786 8.3315 6.5970 4.3882 7.2561 6.2818 7.9773 6.2452 1.0610 1.0992 1.0921 1.0885 1.0854 1.0896 1.0947 1.0957 1.1003 1.0926 1.0937 1.0759 1.0646 0.0023 0.0060 0.0090 0.0138 0.0291 0.0608 0.0435 0.0677 0.1146 0.0574 0.2231 0.0723 0.1533 0.4145 0.4791 0.3047 0.6254 0.2835 0.3284 0.6634 0.6072 0.4758 1.0530 0.3337 1.1834 0.5113 1.3639 1.5537 0.3548 0.4110 0.8563 1.7433 2.6010 0.5330 2.0092 1.7494 0.7700 1.9389 0.6374 0.6100 1.0361 0.7959 2.6360 1.8307 0.7274 0.7465 2.3219 1.0020 0.7756 0.6307 3.9214 1.3174 1.4419 1.4884 1.4690 0.8705 1.2450 1.0214 1.1233 1.4655 1.6051 1.2794 1.5481 1.9027 1.5428 1.6557 2.2205 2.6619 5.5089 5.3284 1.4014 3.7815 4.2343 3.3012 4.7157 3.0652 12.3804 9.8374 6.5789 11.2327 9.7584 12.4883 10.1042 5.5722 5.9462 6.2132 6.2118 6.2338 6.2854 6.3698 6.3938 6.4806 6.4695 6.5261 7.8551 7.7748 0.3074 0.0012 0.0145 2.7689 8.5982 4.5082 0.6649 0.2112 0.0381 0.4543 2.2356 10.5439 0.0076 0.0925 4.5488 0.5745 20.7666 14.9300 0.0954 31.0462 8.9171 3.6696 1.5386 77.5758 37.6208 0.7298 16.3713 3.2474 118.5991 5.6029 0.3192 6.2741 44.0070 55.0027 0.7663 13.3992 58.7847 0.6983 42.1967 0.0801 4.5288 3.4259 2.5957 27.1843 3.0779 0.8881 15.5019 25.5608 1.4335 63.1883 0.8477 8.1930 538.3616 5.7047 0.6757 0.0097 9.0502 1.7588 2.2490 1.9300 9.7747 34.7820 2.7100 1.1667 7.8882 14.5796 17.6472 218.1630 37.3705 26.5761 12.7062 22.8040 56.4099 1.9422 73.9140 106.0947 101.3585 14.3356 89.7892 0.3999 135.4889 244.8937 150.7679 8.9951 6.0720 2.7328 17.9514 3.8353 1.7130 23.4801 22.0513 52.5992 3.3006 5.0357 26.4227 65.4572 8 8 8 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 1 0.00 0.00 -0.23 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.16 0.06 0.03 -0.13 -0.06 -0.03 -0.13 0.00 0.00 -0.24 0.00 0.00 0.00 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