Gaussian 09 GINC-KIMIK2161 CBGUSER 000150220 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4675.inp" -scrdir="/scratch/" chk=000150220.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150220 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 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 3 3 9 5 7 9 6 11 8 14 10 15 12 16 12 13 17 13 22 23 24 18 25 19 26 20 27 21 28 20 29 21 30 31 32 1.2532 1.2532 1.4231 1.4256 1.445 1.4096 1.4451 1.4096 1.4153 1.4203 1.4154 1.4203 1.391 1.4061 1.3931 1.391 1.4062 1.3931 1.0869 1.091 1.0886 1.3982 1.0869 1.3981 1.0721 1.3904 1.0886 1.3904 1.0886 1.3853 1.0861 1.3851 1.0865 1.0855 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 7 4 4 6 5 5 8 4 4 10 6 6 12 3 3 4 7 7 13 5 5 13 8 8 9 10 10 11 6 6 18 7 7 19 8 8 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 4 4 4 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 2 9 9 7 9 9 6 11 11 8 14 14 10 15 15 12 16 16 4 12 12 13 17 17 13 22 22 9 23 23 11 24 24 18 25 25 19 26 26 20 27 27 21 28 28 20 29 29 21 30 30 18 31 31 19 32 32 122.2761 118.8675 118.8564 120.6624 117.0853 122.2524 120.6592 117.0853 122.2555 119.2774 124.6104 116.1122 119.2768 124.6164 116.1068 119.6078 121.0356 119.3566 126.6622 110.7978 122.54 119.6053 121.0333 119.3615 122.5399 121.4082 116.0518 120.8303 119.1082 120.0615 120.8303 120.7982 118.3715 122.4726 121.2103 116.3171 122.4706 126.695 110.8345 121.0117 120.5909 118.3974 121.0107 120.5528 118.4365 119.9474 119.9166 120.1361 119.9586 120.0615 119.9798 119.4206 120.2443 120.3351 119.42 120.2385 120.3415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 7 7 9 9 5 5 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 14 14 5 5 8 8 4 4 15 15 4 4 10 10 6 6 16 16 6 6 12 12 3 3 4 4 7 7 17 17 7 7 13 13 5 5 22 22 6 6 25 25 7 7 26 26 8 8 27 27 10 10 28 28 14 14 29 29 15 15 30 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 12 4 12 6 11 6 11 10 15 10 15 3 12 3 12 8 14 8 14 13 22 13 22 12 16 12 16 18 25 18 25 13 17 13 17 19 26 19 26 9 23 9 23 20 27 20 27 8 23 8 23 11 24 11 24 21 28 21 28 10 24 10 24 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 16 31 16 31 17 32 17 32 -89.9719 90.1038 90.0093 -89.915 179.9908 -0.0098 -0.0086 179.9909 -0.0002 -179.994 179.9992 0.0054 -179.8924 0.0236 0.1083 -179.9757 -0.0093 179.9932 179.9913 -0.0062 0.015 179.9993 -179.9855 -0.0012 0.0131 -179.9868 -179.9891 0.011 179.9915 -0.0145 -0.0061 179.9879 0.0056 -179.9897 179.9999 0.0047 179.989 -0.0481 -0.005 179.958 0.0012 179.9763 -179.9989 -0.0238 -0.0012 179.9934 179.9989 -0.0065 179.9074 -0.0674 -0.0205 -179.9953 -0.0007 179.9995 179.9946 -0.0052 0.005 179.9946 -179.9902 -0.0006 -0.01 179.9898 -179.9951 0.0047 -0.0087 179.9993 179.997 0.005 -0.0044 -179.9978 -179.9726 0.034 -0.014 179.9996 179.9913 0.0049 -0.0147 179.9967 179.9956 0.0069 0.0187 -179.9949 -179.9892 -0.0029 0.0142 -179.9971 -179.9924 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9850 LenP2D= 32728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01386 0.01602 0.01726 0.01757 0.01767 0.01813 0.01828 0.01897 0.01937 0.01942 0.01965 0.01984 0.01988 0.02062 0.02071 0.02073 0.02103 0.02106 0.02122 0.02130 0.02191 0.02193 0.02194 0.02194 0.02208 0.02209 0.02251 0.02253 0.08300 0.13213 0.15832 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16127 0.16191 0.21498 0.22014 0.22083 0.22518 0.22608 0.22745 0.23965 0.24325 0.24623 0.24810 0.24947 0.25000 0.25001 0.26961 0.31495 0.34640 0.34955 0.34975 0.34977 0.35153 0.35210 0.35259 0.35318 0.35331 0.35344 0.36393 0.37086 0.37590 0.39130 0.39833 0.39953 0.40525 0.41484 0.42386 0.42928 0.43392 0.43611 0.45071 0.45270 0.45380 0.45457 0.46063 0.46109 0.46453 0.47299 0.47470 0.49399 0.75022 0.77009 0.82058 RFO step: Lambda=-1.92840837D-06. 1 2 0.00073639 0.00000022 0.00000017 0.00000007 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 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 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 2.43683 2.43683 2.81734 2.72981 2.78245 2.73885 2.76699 2.72247 2.72194 2.70751 2.73755 2.71224 2.70239 2.70292 2.61391 2.71352 2.70152 2.60688 2.06343 2.06988 2.07123 2.64543 2.06506 2.64712 2.05283 2.63874 2.07099 2.63780 2.07167 2.69524 2.06989 2.68789 2.06956 2.06902 2.06908 2.17449 2.05386 2.05387 2.08975 2.00831 2.18513 2.12424 2.07611 2.08283 2.08546 2.15106 2.04666 2.06801 2.18439 2.03078 2.07032 2.10634 2.10653 2.14413 1.96918 2.16988 2.09349 2.10820 2.08150 2.12571 2.08512 2.07236 2.10816 2.08396 2.09106 2.11331 2.06867 2.10121 2.11887 2.10264 2.06167 2.12728 2.12972 2.02619 2.10356 2.07481 2.10482 2.11328 2.06587 2.10403 2.10679 2.08788 2.08852 2.11245 2.07829 2.09245 2.08416 2.10361 2.09542 2.07437 2.10864 2.10018 -1.59330 1.54827 1.59343 -1.54818 -3.14157 0.00002 0.00002 -3.14158 -0.00003 3.14156 3.14157 -0.00002 3.14157 0.00000 -0.00003 3.14158 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 -0.00001 -0.00001 -3.14158 3.14159 0.00001 3.14159 -0.00001 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 -3.14159 -0.00001 0.00000 3.14158 0.00002 3.14159 -3.14159 -0.00002 -0.00001 3.14158 -3.14158 0.00000 -3.14159 0.00002 -0.00002 -3.14159 0.00001 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00002 -3.14158 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00052 -0.00052 0.00034 0.00022 -0.00003 -0.00004 0.00028 0.00014 0.00005 0.00018 -0.00010 0.00015 0.00011 0.00006 -0.00003 -0.00005 0.00017 0.00009 -0.00012 -0.00003 -0.00001 0.00004 -0.00008 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00012 0.00000 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00005 -0.00009 -0.00014 0.00023 -0.00003 0.00020 -0.00017 0.00004 -0.00001 -0.00003 0.00004 0.00011 -0.00015 0.00004 -0.00012 0.00009 0.00004 0.00006 -0.00010 0.00003 0.00008 -0.00011 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00006 0.00007 -0.00013 -0.00001 0.00008 -0.00007 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00028 0.00006 0.00008 -0.00005 0.00007 -0.00004 0.00011 0.00000 0.00008 -0.00009 -0.00006 0.00001 0.00009 -0.00003 -0.00001 0.00007 -0.00001 0.00002 0.00001 0.00005 -0.00002 0.00010 0.00006 0.00004 0.00001 0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00009 0.00004 0.00004 0.00003 0.00020 -0.00023 -0.00009 -0.00011 0.00020 -0.00005 0.00007 -0.00001 0.00006 -0.00008 0.00002 0.00003 -0.00003 0.00000 0.00017 0.00002 -0.00019 -0.00010 -0.00001 0.00011 0.00011 0.00010 -0.00020 0.00011 0.00000 -0.00011 0.00003 0.00014 -0.00017 0.00004 0.00003 -0.00007 0.00000 0.00014 -0.00014 0.00002 0.00010 -0.00012 -0.00001 0.00007 -0.00006 -0.00003 -0.00006 0.00008 0.00000 -0.00006 0.00007 0.00002 -0.00010 0.00009 0.00000 -0.00007 0.00008 -0.00004 -0.00004 0.00004 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00033 -0.00004 0.00000 0.00005 0.00044 -0.00022 -0.00023 0.00010 0.00007 -0.00017 -0.00026 -0.00033 0.00059 -0.00002 0.00055 -0.00053 0.00007 -0.00001 -0.00006 0.00018 0.00041 -0.00059 0.00015 -0.00040 0.00025 0.00014 0.00025 -0.00039 0.00008 0.00053 -0.00060 -0.00022 0.00006 0.00016 -0.00006 0.00019 -0.00013 0.00021 0.00046 -0.00067 -0.00012 0.00061 -0.00048 -0.00005 0.00022 -0.00017 -0.00019 0.00047 -0.00029 0.00010 -0.00003 -0.00007 0.00009 0.00020 -0.00029 -0.00014 0.00020 -0.00006 0.00002 0.00005 -0.00007 -0.00006 -0.00006 0.00009 0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 2.43612 2.43612 2.81821 2.73040 2.78226 2.73874 2.76752 2.72275 2.72205 2.70788 2.73731 2.71263 2.70273 2.70308 2.61398 2.71345 2.70195 2.60712 2.06317 2.06976 2.07117 2.64555 2.06491 2.64722 2.05284 2.63879 2.07098 2.63769 2.07163 2.69529 2.06989 2.68822 2.06952 2.06902 2.06913 2.17493 2.05364 2.05364 2.08985 2.00838 2.18496 2.12398 2.07579 2.08341 2.08545 2.15161 2.04613 2.06808 2.18438 2.03072 2.07050 2.10674 2.10595 2.14429 1.96877 2.17013 2.09362 2.10846 2.08111 2.12578 2.08565 2.07176 2.10794 2.08402 2.09122 2.11325 2.06886 2.10108 2.11908 2.10310 2.06100 2.12716 2.13033 2.02570 2.10351 2.07502 2.10466 2.11310 2.06634 2.10375 2.10689 2.08784 2.08845 2.11254 2.07849 2.09215 2.08402 2.10380 2.09537 2.07439 2.10868 2.10011 -1.59337 1.54822 1.59352 -1.54808 -3.14157 0.00002 0.00002 -3.14157 -0.00003 3.14156 3.14156 -0.00004 3.14156 -0.00002 -0.00003 3.14158 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14158 -3.14159 -0.00001 -0.00001 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14158 -3.14157 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000085 0.004429 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.535418e-06 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 3 3 9 5 7 9 6 11 8 14 10 15 12 16 12 13 17 13 22 23 24 18 25 19 26 20 27 21 28 20 29 21 30 31 32 1.2895 1.2895 1.4909 1.4446 1.4724 1.4493 1.4642 1.4407 1.4404 1.4328 1.4487 1.4353 1.43 1.4303 1.3832 1.4359 1.4296 1.3795 1.0919 1.0953 1.096 1.3999 1.0928 1.4008 1.0863 1.3964 1.0959 1.3959 1.0963 1.4263 1.0953 1.4224 1.0952 1.0949 1.0949 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 2 5 5 7 4 4 6 5 5 8 4 4 10 6 6 12 3 3 4 7 7 13 5 5 13 8 8 9 10 10 11 6 6 18 7 7 19 8 8 20 10 10 21 14 14 20 15 15 21 16 16 18 17 17 19 3 3 3 4 4 4 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 2 9 9 7 9 9 6 11 11 8 14 14 10 15 15 12 16 16 4 12 12 13 17 17 13 22 22 9 23 23 11 24 24 18 25 25 19 26 26 20 27 27 21 28 28 20 29 29 21 30 30 18 31 31 19 32 32 124.5889 117.6775 117.6779 119.7337 115.0678 125.1986 121.7102 118.9526 119.3372 119.4882 123.2468 117.265 118.4882 125.1564 116.3554 118.6204 120.6842 120.6954 122.8497 112.8256 124.3247 119.9479 120.7911 119.261 121.794 119.4684 118.7376 120.7887 119.4023 119.809 121.0836 118.5262 120.3902 121.4023 120.4726 118.1252 121.8843 122.0238 116.0919 120.5249 118.8776 120.5975 121.0821 118.3656 120.5523 120.7103 119.6266 119.6631 121.0343 119.0773 119.8884 119.4134 120.5277 120.0589 118.8528 120.816 120.3312 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 1 1 2 2 7 7 9 9 5 5 9 9 5 5 7 7 4 4 11 11 4 4 6 6 5 5 14 14 5 5 8 8 4 4 15 15 4 4 10 10 6 6 16 16 6 6 12 12 3 3 4 4 7 7 17 17 7 7 13 13 5 5 22 22 6 6 25 25 7 7 26 26 8 8 27 27 10 10 28 28 14 14 29 29 15 15 30 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 8 8 8 8 14 14 14 14 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 12 4 12 6 11 6 11 10 15 10 15 3 12 3 12 8 14 8 14 13 22 13 22 12 16 12 16 18 25 18 25 13 17 13 17 19 26 19 26 9 23 9 23 20 27 20 27 8 23 8 23 11 24 11 24 21 28 21 28 10 24 10 24 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 16 31 16 31 17 32 17 -91.2895 88.7095 91.2968 -88.7041 -179.9988 0.0011 0.0009 -179.9992 -0.0015 179.9983 179.9988 -0.0014 179.9988 -0.0001 -0.0015 179.9995 -0.0006 179.9991 179.9995 -0.0008 0.0001 179.9997 -180.0 -0.0004 -0.0004 -179.9994 179.9998 0.0008 179.9999 -0.0006 -0.0004 179.9991 0.0007 -179.9997 -179.9991 0.0005 180.0004 -0.0006 0.0002 179.9992 0.0012 -180.0001 -179.9998 -0.0011 -0.0003 179.9991 -179.9993 0.0002 -180.0 0.0013 -0.0009 -179.9996 0.0005 -180.0001 -179.9991 0.0003 -0.0008 179.9998 179.9988 -0.0005 -0.001 179.9996 179.9995 0.0001 -0.0005 179.9995 -180.0001 0.0 -0.0007 179.999 -179.9997 0.0 -0.0007 179.9995 -180.0001 0.0001 0.0003 180.0003 179.9997 -0.0004 0.0011 -179.9991 -179.999 0.0009 0.0004 -179.9996 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195104 0.000000 1.253208 1.253234 0.000000 3.273844 3.273963 2.531432 0.000000 4.504247 4.503073 3.777803 1.425629 0.000000 4.941461 4.939237 4.215032 2.494383 1.445129 0.000000 3.586770 3.588589 3.031598 1.445012 2.494320 3.819374 0.000000 4.330451 4.328039 3.632327 2.864237 2.468163 1.415278 4.309244 0.000000 2.306071 2.305962 1.423145 1.409647 2.418586 2.804405 2.499840 2.421135 0.000000 4.951306 4.952692 4.444031 2.468162 2.864236 4.309361 1.415404 5.153536 3.773331 0.000000 5.611864 5.610958 4.945589 2.418586 1.409647 2.499981 2.804414 3.773332 3.693360 2.421135 0.000000 3.044736 3.043074 2.318201 2.457741 2.809702 2.425516 3.785325 1.390993 1.393118 4.925780 4.218813 0.000000 5.799785 5.799963 5.216166 2.809701 2.457741 3.785461 2.425594 4.925780 4.218813 1.390993 1.393118 5.083052 0.000000 6.323540 6.320827 5.626604 3.822385 2.537153 1.420270 5.030693 2.406152 4.222148 5.246090 3.004244 3.689649 4.397358 0.000000 3.167584 3.171590 2.834830 2.537181 3.822432 5.030789 1.420341 5.246094 3.004225 2.406249 4.222221 4.397339 3.689740 6.329583 0.000000 5.334480 5.331618 4.725402 4.269972 3.766035 2.456039 5.714905 1.406101 3.697724 6.534663 4.954470 2.414476 6.203909 2.766224 6.616571 0.000000 5.738431 5.740733 5.360364 3.766070 4.270050 5.715101 2.456187 6.534718 4.954480 1.406177 3.697835 6.203935 2.414602 6.616671 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-0.37537 0.19894 1.17430 0.81394 0.74656 0.56804 0.94272 0.93261 0.76587 0.18128 0.10928 0.24533 1.17429 0.81385 0.74839 0.60685 0.91958 0.95659 0.77202 0.22512 0.21828 0.24011 1.17433 0.81389 0.75090 0.57076 0.93708 0.94682 0.75172 0.21009 0.14721 0.24021 1.17434 0.81397 0.75122 0.54100 0.92396 0.94501 0.75945 0.02384 0.18636 0.24256 1.17431 0.81393 0.75263 0.54219 0.92469 0.96117 0.75572 -0.01027 0.16623 0.24012 1.17433 0.81394 0.75292 0.55347 0.92381 0.95140 0.75910 0.07413 0.21456 0.24269 1.17433 0.81395 0.75203 0.55803 0.92493 0.94864 0.76069 0.07678 0.20833 0.24521 1.17437 0.81406 0.75549 0.51878 0.93561 0.94017 0.75313 0.06838 0.05752 0.23858 1.17437 0.81403 0.75527 0.52804 0.93787 0.93963 0.75113 0.09546 0.07304 0.23913 1.17436 0.81408 0.75506 0.52539 0.95238 0.92865 0.75308 0.14604 -0.03437 0.23514 1.17436 0.81407 0.75539 0.52550 0.95133 0.93156 0.74969 0.13962 -0.03451 0.23525 0.52154 0.24592 0.51461 0.22490 0.51911 0.23540 0.52215 0.24678 0.52760 0.22073 0.51962 0.22638 0.51982 0.23236 0.51958 0.24105 0.51954 0.23823 0.52007 0.23688 0.52060 0.23960 1.8388 -3.9011 -0.0024 4.3127 -94.1256 -116.0406 -130.4571 6.4754 -0.0055 -0.0195 19.4155 -2.4995 -16.9160 6.4754 -0.0055 -0.0195 7.5329 -64.5845 -0.0098 23.8910 -7.1377 -0.0210 1.2904 -2.8950 -0.0163 -0.0349 -4541.3822 -2192.6359 -218.8812 -4.8163 0.0168 95.3069 -0.1701 0.0059 0.0259 -1122.0825 -1047.6851 -464.6781 -0.0765 -0.0465 5.6340 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283339 0.000000 1.289514 1.289514 0.000000 3.334766 3.334825 2.582142 0.000000 4.577507 4.577560 3.846547 1.444552 0.000000 5.040746 5.040759 4.313797 2.540521 1.464229 0.000000 3.676746 3.676833 3.107149 1.472411 2.522807 3.878324 0.000000 4.443130 4.443101 3.745523 2.932647 2.508989 1.440387 4.404726 0.000000 2.381499 2.381504 1.490874 1.449338 2.441603 2.829052 2.593978 2.446090 0.000000 5.073055 5.073165 4.550737 2.510256 2.879902 4.343313 1.448651 5.233755 3.877179 0.000000 5.733347 5.733427 5.061826 2.485386 1.440669 2.507301 2.872287 3.819404 3.770712 2.451598 0.000000 3.124426 3.124387 2.394990 2.504949 2.846208 2.468412 3.869855 1.430042 1.383221 5.013699 4.286835 0.000000 5.933678 5.933786 5.338376 2.868230 2.464293 3.784160 2.497477 4.972306 4.312782 1.435935 1.379499 5.154998 0.000000 6.438610 6.438619 5.742269 3.865904 2.548931 1.432752 5.071730 2.453223 4.260588 5.239726 2.956146 3.759426 4.335389 0.000000 3.284834 3.284897 2.929665 2.581018 3.871209 5.118629 1.435255 5.377723 3.134280 2.450429 4.303803 4.517332 3.775867 6.401928 0.000000 5.484043 5.483993 4.875243 4.362897 3.825083 2.494639 5.835042 1.430324 3.751580 6.630621 5.001783 2.485782 6.252929 2.826978 6.780535 0.000000 5.889747 5.889866 5.492636 3.830384 4.308942 5.771682 2.502516 6.642981 5.091728 1.429581 3.742059 6.322905 2.472321 6.624699 2.818228 8.048959 0.000000 7.170686 7.170671 6.509447 5.010638 3.826789 2.470348 6.325043 2.823307 5.097307 6.607936 4.355969 4.253328 5.735274 1.399900 7.588796 2.437253 8.005976 0.000000 4.440024 4.440095 4.239786 3.855668 4.999413 6.347694 2.479134 6.731430 4.533684 2.820367 5.122451 5.916245 4.256025 7.547309 1.400797 8.146476 2.426468 8.802388 0.000000 6.766628 6.766591 6.150852 5.221155 4.338504 2.874814 6.656833 2.454488 4.900427 7.218095 5.221319 3.761847 6.574703 2.456273 7.760913 1.396362 8.646466 1.426260 9.075517 0.000000 5.645508 5.645609 5.382963 4.363030 5.191895 6.638284 2.892211 7.292100 5.367724 2.460193 4.910265 6.711162 3.758714 7.657562 2.457598 8.722025 1.395863 9.000294 1.422369 9.483657 0.000000 6.682268 6.682344 6.009420 3.474438 2.194440 2.714848 3.964114 4.148724 4.634613 3.432826 1.091919 4.911595 2.131610 2.587615 5.394853 5.106875 4.603280 3.928484 6.177349 5.027446 5.859877 0.000000 3.105629 3.105542 2.541641 3.485112 3.941374 3.462066 4.742675 2.186951 2.149274 5.985444 5.382036 1.095331 6.223118 4.637016 5.161064 2.711973 7.236885 4.888825 6.553337 4.103275 7.489716 5.992723 0.000000 6.980980 6.981097 6.416283 3.964256 3.458467 4.659582 3.480882 5.939021 5.408533 2.183220 2.152705 6.220759 1.096048 4.967235 4.632781 7.153567 2.673275 6.347853 4.861960 7.331759 4.066578 2.458997 7.297388 0.000000 7.113728 7.113751 6.422001 4.240745 2.803977 2.198851 5.218968 3.455951 4.933124 5.079745 2.638151 4.659061 3.945509 1.092781 6.625990 3.919110 6.375510 2.143868 7.634131 3.432745 7.539747 1.906220 5.609567 4.364675 0.000000 2.458620 2.458619 2.191049 2.873076 4.299700 5.345054 2.212137 5.309924 2.888074 3.459794 5.011944 4.219053 4.694628 6.721580 1.086310 6.639651 3.902132 7.785349 2.116796 7.757913 3.411328 6.095951 4.655462 5.622109 7.103676 0.000000 5.456508 5.456437 4.932161 4.978382 4.689649 3.477619 6.433823 2.181950 4.081898 7.381466 5.961189 2.703109 7.150889 3.922795 7.209945 1.095921 8.772987 3.438687 8.604754 2.169960 9.320212 6.151033 2.466186 8.100121 5.015020 6.908584 0.000000 6.943800 6.943927 6.540332 4.685577 4.906051 6.334420 3.482382 7.354309 6.028759 2.175935 4.044733 7.189586 2.667885 7.000258 3.914321 8.722486 1.096280 8.399691 3.429660 9.183508 2.169331 4.709933 8.153361 2.398730 6.585581 4.998412 9.521526 0.000000 8.246168 8.246153 7.593420 5.983196 4.708708 3.457689 7.230933 3.918648 6.167001 7.366310 4.996276 5.348665 6.351964 2.162294 8.543939 3.427132 8.724934 1.095341 9.708092 2.186389 9.802294 4.362255 5.967525 6.821087 2.456540 8.802020 4.342882 9.012510 0.000000 4.643869 4.643910 4.594299 4.735212 5.975863 7.267635 3.460708 7.513004 5.186325 3.915487 6.193243 6.557866 5.351185 8.522019 2.157017 8.900022 3.420013 9.736099 1.095162 9.912904 2.185173 7.257030 7.061296 5.939490 8.667045 2.410877 9.260695 4.339249 10.674868 0.000000 7.616789 7.616744 7.043171 6.290133 5.433384 3.969632 7.735803 3.450871 5.875863 8.312938 6.289975 4.651253 7.651692 3.444074 8.809407 2.168355 9.741218 2.190284 10.138966 1.094880 10.572907 6.031689 4.808733 8.381203 4.326207 8.755946 2.510340 10.270925 2.516763 10.954910 0.000000 6.565270 6.565372 6.370987 5.457920 6.257224 7.711045 3.987063 8.386504 6.442759 3.456555 5.877839 7.794865 4.641914 8.691283 3.446566 9.816275 2.170981 10.048262 2.189726 10.565123 1.094912 6.771182 8.551682 4.761054 8.515966 4.300713 10.413054 2.514036 10.822819 2.521034 11.655983 0.000000 0.5445551 0.2459994 0.1743253 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9810 LenP2D= 32464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.068411822580 -895.821910280708 0.246501541872 -896.087146981479 -0.265236700771 -895.117511591008 0.969635390471 -896.442470890979 -1.324959299971 -896.437660941092 0.004809949887 -896.466814450338 -0.029153509246 -896.469881062101 -0.003066611763 -896.469987388573 -0.000106326472 -896.470007778613 -0.000020390041 -896.470022534391 -0.000014755778 -896.469912736905 0.000109797486 -896.469912143954 0.000000592951 -896.469913027455 -0.000000883501 -896.469913021930 0.000000005525 -896.469913183340 -0.000000161409 -896.469913201895 -0.000000018555 -896.469913202384 -0.000000000489 -896.469913202461 -0.000000000077 -896.469913202466 -0.000000000005 -896.469913202 20 8.935199629352e+02 -5.141048193454e+03 1.824291733330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778720. IVT= 184262 IEndB= 184262 NGot= 2818572288 MDV= 2453118121 LenX= 2453118121 LenY= 2453063856 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23426388e-01 -1.53480290e+00 -9.46098760e-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 8 8 7 6 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 -0.006777943 0.015943821 -0.047820938 -0.006609304 0.015878057 0.047801996 -0.013979973 -0.001292938 -0.000000037 -0.011046734 -0.001478219 0.000004176 0.001096747 0.007331692 -0.000008293 0.004573089 -0.013745526 0.000008776 -0.004226961 0.016041874 -0.000003523 0.010019390 -0.000514286 -0.000045481 0.048631918 -0.000364734 0.000018788 -0.014246711 0.000178391 -0.000011111 -0.013169481 -0.025243060 -0.000008780 -0.024078863 0.016259185 0.000011171 0.037426967 -0.019523143 0.000024637 0.000820904 -0.012826856 0.000021185 -0.015150397 0.006962373 0.000053481 0.019189340 0.003952177 -0.000018230 -0.018514011 -0.002877304 -0.000018692 -0.011149754 -0.023209829 0.000002972 0.009470978 0.015536686 -0.000020251 0.009819770 0.024432401 0.000004168 -0.011148080 -0.023862570 0.000016773 0.006770437 -0.001113335 0.000004254 -0.000540957 0.003159150 0.000004319 -0.003716438 -0.003619658 0.000002349 -0.004850431 -0.004572103 0.000001081 0.010561751 0.008696439 -0.000027682 -0.001974691 0.005798538 -0.000002711 0.002231969 -0.005935100 0.000007106 0.003126783 -0.005287205 0.000003585 -0.002258846 0.005411773 0.000003586 0.006245837 0.002133205 -0.000005319 -0.006546306 -0.002249896 -0.000003352 0.048631918 0.013010906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.491293132357 -896.491306273136 -0.000013140779 -896.491302724190 0.000003548946 -896.491307790273 -0.000005066084 -896.491307986064 -0.000000195791 -896.491307978415 0.000000007649 -896.491308004614 -0.000000026199 -896.491308006132 -0.000000001517 -896.491308006294 -0.000000000162 -896.491308006283 0.000000000011 -896.491308006 10 8.921302790866e+02 -5.089115679342e+03 1.799233149516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778720. IVT= 184262 IEndB= 184262 NGot= 2818572288 MDV= 2453118121 LenX= 2453118121 LenY= 2453063856 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= 27028 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 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 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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 1.13280 0.85875 0.99643 0.92507 1.09047 1.20367 0.97925 0.36731 0.38469 0.22834 1.13280 0.85875 0.99643 0.92507 1.09049 1.20349 0.97940 0.36733 0.38459 0.22842 1.15968 0.83046 0.89032 0.69587 0.97058 0.99514 0.93545 0.30372 0.21823 0.06891 1.17432 0.81375 0.74502 0.52417 0.91786 0.88773 0.79717 -0.15631 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0.81398 0.75214 0.56758 0.91508 0.94385 0.75766 0.07770 0.19757 0.24972 1.17441 0.81409 0.75434 0.54114 0.93015 0.92615 0.74759 0.06398 0.06135 0.24255 1.17441 0.81408 0.75515 0.54017 0.93192 0.92593 0.74736 0.08407 0.06060 0.24246 1.17441 0.81413 0.75461 0.54222 0.94534 0.91267 0.74883 0.14197 -0.02703 0.24030 1.17441 0.81412 0.75433 0.54421 0.94481 0.91622 0.74699 0.13430 -0.01913 0.23979 0.51960 0.25512 0.51126 0.22992 0.51565 0.24316 0.51966 0.25636 0.52146 0.22711 0.51576 0.23234 0.51636 0.23824 0.51556 0.25195 0.51533 0.24985 0.51532 0.24795 0.51557 0.24929 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 O O N C 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 -0.166769 -0.166772 -0.068352 0.115869 0.295055 0.138277 0.228917 0.481481 0.281467 0.440607 -0.444862 -0.652728 -0.527723 -0.334231 -0.333381 -0.445022 -0.449645 -0.255743 -0.276141 -0.247437 -0.250034 0.225283 0.258819 0.241190 0.223976 0.251432 0.251896 0.245398 0.232499 0.234816 0.236726 0.235132 0.00000 7.56406874e-01 -1.56594403e+00 3.47103591e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9226 -3.9802 0.0009 4.4203 -93.9830 -116.0234 -131.4902 6.7991 -0.0031 -0.0027 19.8492 -2.1912 -17.6580 6.7991 -0.0031 -0.0027 8.4252 -72.9344 0.0535 26.1797 -10.2958 0.0163 1.6402 -4.3226 0.0271 -0.0080 -4628.6173 -2308.4320 -227.2222 4.3694 0.0246 105.8380 0.1841 0.0689 0.2637 -1155.5538 -1078.6084 -488.0496 0.0204 -0.0073 6.0939 0 -896.491308 8.269E-9 1.497E-4 14.7574103,-1.6291303,-13.12828,5.0549514,-0.0022717,-0.0020373 C01 [X(C18H11N1O2)] 0.7564069 -1.565944 0.0003471 @ 0.000131518 -0.000237108 0.000443592 0.000132163 -0.000237887 -0.000443557 -0.000426592 0.000787493 -0.000001028 -0.000172293 0.000164847 0.000000526 0.000044908 -0.000133405 0.000000235 -0.000034289 0.000101709 0.000000375 0.000124098 -0.000207467 -0.000000623 0.000060409 -0.000232663 -0.000001883 0.000164827 -0.000441782 -0.000000283 0.000214481 0.000232736 -0.000000332 0.000082150 -0.000045878 -0.000000458 -0.000061285 0.000258839 0.000002677 -0.000172706 -0.000079272 0.000000337 0.000058530 -0.000034663 0.000000576 0.000012357 0.000076824 0.000001109 -0.000013645 0.000112142 -0.000000607 -0.000118684 -0.000125184 0.000000465 0.000023371 -0.000037123 -0.000000455 0.000042187 0.000153760 -0.000000003 0.000036513 0.000047983 0.000000699 -0.000000463 -0.000169415 -0.000000511 -0.000142836 0.000026528 -0.000000050 -0.000011073 -0.000024322 -0.000000441 0.000026289 0.000005099 -0.000000121 0.000121801 0.000057708 -0.000000191 -0.000079554 0.000004478 0.000000084 0.000022480 -0.000001033 0.000000202 -0.000037625 0.000013075 -0.000000075 0.000013809 0.000009866 -0.000000325 -0.000027434 -0.000036651 -0.000000371 0.000006330 -0.000002068 0.000000311 -0.000019744 -0.000007166 0.000000125 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000150220 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9037.inp" -scrdir="/scratch/" chk=000150220-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 000150220 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 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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| 0.000782 0.000149 0.004679 0.001074 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.006982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.2609699155 232 548 232 71 71 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 32 32 32 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283338 0.000000 1.289513 1.289514 0.000000 3.334766 3.334825 2.582143 0.000000 4.577507 4.577561 3.846548 1.444553 0.000000 5.040747 5.040760 4.313798 2.540522 1.464229 0.000000 3.676746 3.676833 3.107148 1.472411 2.522807 3.878325 0.000000 4.443129 4.443100 3.745523 2.932647 2.508989 1.440388 4.404726 0.000000 2.381498 2.381504 1.490874 1.449338 2.441603 2.829053 2.593978 2.446089 0.000000 5.073054 5.073165 4.550737 2.510255 2.879902 4.343313 1.448651 5.233755 3.877179 0.000000 5.733347 5.733428 5.061826 2.485386 1.440669 2.507301 2.872288 3.819404 3.770713 2.451598 0.000000 3.124425 3.124387 2.394990 2.504950 2.846208 2.468413 3.869855 1.430042 1.383221 5.013699 4.286835 0.000000 5.933677 5.933785 5.338376 2.868229 2.464293 3.784159 2.497477 4.972306 4.312782 1.435935 1.379500 5.154998 0.000000 6.438609 6.438619 5.742268 3.865904 2.548931 1.432751 5.071730 2.453223 4.260588 5.239726 2.956146 3.759426 4.335389 0.000000 3.284833 3.284897 2.929665 2.581018 3.871209 5.118629 1.435255 5.377723 3.134280 2.450429 4.303804 4.517332 3.775866 6.401928 0.000000 5.484043 5.483993 4.875243 4.362897 3.825084 2.494639 5.835043 1.430324 3.751580 6.630621 5.001783 2.485783 6.252929 2.826978 6.780536 0.000000 5.889746 5.889865 5.492635 3.830383 4.308942 5.771682 2.502515 6.642980 5.091728 1.429580 3.742059 6.322905 2.472320 6.624698 2.818227 8.048959 0.000000 7.170686 7.170671 6.509447 5.010638 3.826789 2.470347 6.325043 2.823307 5.097307 6.607936 4.355969 4.253328 5.735274 1.399899 7.588796 2.437253 8.005976 0.000000 4.440024 4.440095 4.239786 3.855668 4.999414 6.347694 2.479134 6.731430 4.533685 2.820367 5.122452 5.916245 4.256024 7.547309 1.400797 8.146476 2.426468 8.802388 0.000000 6.766628 6.766592 6.150853 5.221155 4.338504 2.874814 6.656833 2.454488 4.900427 7.218095 5.221318 3.761847 6.574703 2.456272 7.760913 1.396363 8.646465 1.426260 9.075517 0.000000 5.645507 5.645609 5.382962 4.363030 5.191896 6.638284 2.892211 7.292100 5.367724 2.460193 4.910265 6.711162 3.758714 7.657562 2.457597 8.722025 1.395863 9.000294 1.422369 9.483657 0.000000 6.682267 6.682344 6.009419 3.474438 2.194439 2.714848 3.964114 4.148724 4.634612 3.432826 1.091918 4.911595 2.131610 2.587615 5.394852 5.106875 4.603279 3.928483 6.177349 5.027446 5.859877 0.000000 3.105629 3.105542 2.541641 3.485113 3.941375 3.462066 4.742676 2.186950 2.149275 5.985445 5.382037 1.095331 6.223118 4.637016 5.161065 2.711973 7.236885 4.888825 6.553337 4.103275 7.489717 5.992723 0.000000 6.980979 6.981096 6.416282 3.964255 3.458467 4.659581 3.480881 5.939021 5.408533 2.183220 2.152705 6.220758 1.096048 4.967235 4.632781 7.153567 2.673275 6.347853 4.861959 7.331758 4.066578 2.458997 7.297388 0.000000 7.113728 7.113752 6.422001 4.240745 2.803977 2.198851 5.218969 3.455951 4.933125 5.079746 2.638151 4.659062 3.945510 1.092782 6.625991 3.919110 6.375510 2.143867 7.634132 3.432744 7.539748 1.906220 5.609568 4.364675 0.000000 2.458619 2.458619 2.191049 2.873077 4.299701 5.345055 2.212137 5.309924 2.888074 3.459794 5.011945 4.219053 4.694628 6.721580 1.086310 6.639651 3.902131 7.785349 2.116796 7.757913 3.411327 6.095950 4.655463 5.622109 7.103677 0.000000 5.456509 5.456437 4.932162 4.978382 4.689650 3.477620 6.433824 2.181951 4.081898 7.381467 5.961190 2.703109 7.150889 3.922795 7.209946 1.095921 8.772987 3.438688 8.604755 2.169961 9.320212 6.151033 2.466186 8.100121 5.015021 6.908584 0.000000 6.943799 6.943927 6.540332 4.685576 4.906051 6.334419 3.482382 7.354309 6.028759 2.175935 4.044733 7.189586 2.667885 7.000257 3.914321 8.722485 1.096280 8.399691 3.429660 9.183507 2.169331 4.709932 8.153361 2.398730 6.585580 4.998412 9.521526 0.000000 8.246168 8.246154 7.593421 5.983196 4.708708 3.457689 7.230934 3.918649 6.167001 7.366310 4.996275 5.348666 6.351964 2.162295 8.543940 3.427133 8.724934 1.095341 9.708092 2.186389 9.802294 4.362255 5.967525 6.821087 2.456540 8.802020 4.342883 9.012510 0.000000 4.643869 4.643910 4.594299 4.735212 5.975863 7.267635 3.460708 7.513004 5.186326 3.915486 6.193244 6.557867 5.351184 8.522019 2.157017 8.900022 3.420013 9.736099 1.095163 9.912904 2.185173 7.257029 7.061296 5.939490 8.667045 2.410877 9.260695 4.339248 10.674868 0.000000 7.616790 7.616744 7.043171 6.290133 5.433384 3.969632 7.735804 3.450872 5.875863 8.312938 6.289975 4.651253 7.651692 3.444075 8.809408 2.168355 9.741217 2.190285 10.138967 1.094881 10.572907 6.031689 4.808733 8.381203 4.326208 8.755947 2.510340 10.270925 2.516763 10.954911 0.000000 6.565269 6.565372 6.370986 5.457920 6.257225 7.711045 3.987063 8.386504 6.442759 3.456555 5.877839 7.794865 4.641914 8.691283 3.446566 9.816276 2.170981 10.048262 2.189726 10.565123 1.094912 6.771182 8.551682 4.761054 8.515967 4.300713 10.413054 2.514037 10.822819 2.521033 11.655983 0.000000 C18H11NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,13,11,12,10,8,6,7,5,9,4,3,1,2/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:32O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s6;s3s4;s7;s5;s8s9;s10s11;s6;s7;s8;s10;s14;s15;s16s18;s17s19;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445551 0.2459994 0.1743253 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= 11026 NPrTT= 57765 LenC2= 9810 LenP2D= 32464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.44D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -896.087637955850 -895.796008675153 0.291629280698 -896.186294026055 -0.390285350903 -894.985028197781 1.201265828274 -896.458256235712 -1.473228037930 -896.463276127159 -0.005019891448 -896.488930542562 -0.025654415403 -896.491152164326 -0.002221621764 -896.491324905127 -0.000172740801 -896.491352020697 -0.000027115570 -896.491354662993 -0.000002642296 -896.491333453195 0.000021209798 -896.491314206910 0.000019246285 -896.491332899630 -0.000018692720 -896.491334270867 -0.000001371237 -896.491334312151 -0.000000041285 -896.491334321363 -0.000000009212 -896.491334321744 -0.000000000381 -896.491334321804 -0.000000000060 -896.491334321778 0.000000000026 -896.491334322 20 8.921301053748e+02 -5.089115357728e+03 1.799232948116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 1.27D+03 1.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 7.62D+02 1.11D+01. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 1.77D+00 2.24D-01. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 1.31D-03 3.83D-03. 87 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 2.43D-07 5.62D-05. 21 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 2.27D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 6.40D-15 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 495 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.617 -0.552 223.132 0.000 -0.001 92.937 778.447 7.281 506.174 0.003 -0.007 217.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2809.800S Sun Sep 3 01:08:45 2017 -18.81475 -18.81475 -14.21939 -9.97685 -9.95239 -9.94262 -9.93919 -9.93882 -9.93748 -9.93475 -9.93011 -9.92430 -9.92395 -9.92348 -9.92328 -9.92121 -9.92014 -9.91719 -9.91672 -9.91585 -9.91488 -1.12174 -0.96550 -0.83131 -0.80165 -0.78209 -0.76131 -0.72068 -0.71848 -0.70363 -0.67599 -0.66741 -0.63937 -0.59385 -0.58806 -0.56543 -0.55556 -0.54510 -0.50659 -0.49698 -0.49202 -0.47747 -0.46622 -0.45414 -0.44848 -0.44493 -0.42282 -0.41868 -0.40482 -0.39512 -0.39211 -0.38724 -0.38290 -0.37895 -0.36755 -0.35278 -0.35180 -0.33290 -0.31788 -0.31688 -0.31176 -0.30534 -0.30149 -0.28377 -0.26819 -0.26370 -0.26023 -0.25220 -0.22907 -0.22026 -0.20283 -0.14064 -0.09757 -0.08149 -0.06735 -0.03033 -0.02916 0.01299 0.03901 0.04705 0.07946 0.08796 0.09891 0.09896 0.10702 0.11423 0.11815 0.12445 0.12751 0.13158 0.14086 0.14273 0.16335 0.17480 0.18439 0.18517 0.19648 0.20260 0.20451 0.21114 0.21882 0.22066 0.22676 0.23086 0.24301 0.24680 0.25725 0.26176 0.26214 0.27391 0.28150 0.28596 0.28879 0.30119 0.30888 0.31326 0.32154 0.32251 0.32398 0.33584 0.33729 0.33804 0.34785 0.35585 0.35968 0.36078 0.36579 0.36744 0.37736 0.37898 0.37991 0.38653 0.39178 0.39602 0.40072 0.40256 0.41227 0.41867 0.43083 0.43540 0.44893 0.44987 0.46429 0.46846 0.46976 0.48138 0.48677 0.51395 0.51710 0.53655 0.54151 0.54862 0.55105 0.56420 0.57833 0.58863 0.60171 0.60409 0.61154 0.61809 0.62422 0.62980 0.64236 0.65669 0.66909 0.67921 0.69792 0.71009 0.72385 0.74852 0.75042 0.75590 0.76484 0.79482 0.81030 0.83168 0.84693 0.87617 0.88658 0.91695 0.93435 0.94339 0.95245 0.96013 0.97301 0.98613 0.99443 1.00415 1.01801 1.02663 1.04750 1.09940 1.12001 1.14627 1.15589 1.16327 1.17940 1.20128 1.22361 1.24191 1.26325 1.26749 1.29221 1.35254 1.39210 1.41418 1.45158 1.50110 1.51003 1.66024 1.69879 22.22240 22.42562 22.46894 22.50956 22.55593 22.56496 22.59785 22.60438 22.63423 22.66226 22.67616 22.69570 22.73424 22.74971 22.75600 22.77370 22.78080 22.79645 31.32977 41.49529 41.50588 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 O O N C 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 -0.166768 -0.166771 -0.068347 0.115908 0.295043 0.138312 0.228852 0.481424 0.281486 0.440577 -0.444831 -0.652765 -0.527707 -0.334237 -0.333369 -0.445028 -0.449644 -0.255740 -0.276143 -0.247427 -0.250032 0.225293 0.258821 0.241193 0.223982 0.251443 0.251900 0.245399 0.232503 0.234818 0.236724 0.235131 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 N C C C C C C C C C C C C C C C C C C -0.166768 -0.166771 -0.068347 0.115908 0.295043 0.138312 0.228852 0.481424 0.281486 0.440577 -0.219538 -0.393944 -0.286514 -0.110255 -0.081926 -0.193128 -0.204244 -0.023237 -0.041325 -0.010703 -0.014901 0.00000 -7.78533539e-01 -1.55502515e+00 -3.37800897e-05 3.76617367e+02 -5.52079831e-01 2.23131650e+02 -6.59800482e-06 -1.48659065e-03 9.29367101e+01 -52.4460 -0.0008 -0.0001 0.0009 6.5930 6.8211 12.7560 48.3928 67.4853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.4448 48.3772 67.4836 75.3174 143.4315 148.2486 188.5188 189.5728 241.5189 268.5727 282.3130 318.7799 362.3202 372.6432 405.5842 463.5133 470.9473 503.8816 512.4359 529.2793 536.4542 563.0368 565.0022 592.9728 635.6958 659.5164 679.8123 709.3235 713.3709 733.4795 740.7651 758.2003 775.0416 804.0029 826.9658 847.3590 852.8503 867.0795 876.4601 890.8543 908.9294 945.2826 949.0436 963.4088 982.1363 994.0738 996.1444 1020.4626 1041.3798 1061.1898 1090.6229 1142.8554 1165.4685 1180.0785 1192.2783 1208.8664 1233.4614 1242.0843 1265.9686 1274.5152 1276.0193 1311.2494 1326.3402 1370.2230 1375.1479 1395.7275 1413.7346 1414.0006 1428.8570 1440.5009 1458.8983 1486.7655 1528.2109 1533.5152 1572.5407 1601.4529 1616.1770 1627.5317 1629.2543 3125.6591 3129.7281 3131.3963 3139.8662 3142.6498 3145.7172 3159.2856 3164.3853 3170.5256 3181.2712 3251.4974 7.7955 4.7126 4.4965 7.0464 4.3110 11.6800 4.8634 5.2776 5.1694 7.7778 4.2840 8.0053 3.7607 5.1051 3.1546 3.2843 7.2026 5.0531 2.9983 3.6932 7.2519 7.7617 3.3620 7.6952 3.4436 6.7903 6.6341 3.8512 8.8490 8.1884 1.5092 1.4893 1.8687 1.7204 5.8012 1.9278 5.5793 1.6164 1.8707 6.3916 1.8301 6.3236 1.3844 1.4117 1.3925 1.3718 1.3634 5.3789 2.2241 2.3039 3.1744 1.5594 1.3265 1.0987 1.2339 1.6728 2.5580 2.2264 2.4987 1.8332 2.2863 1.7929 3.3779 14.3406 4.0278 3.6114 4.8257 2.5801 2.8103 2.9583 2.1417 3.3549 3.4586 4.0607 7.7153 6.7597 6.0802 6.4030 6.5815 1.0878 1.0864 1.0890 1.0901 1.0910 1.0925 1.0951 1.0993 1.0992 1.0921 1.0900 0.0126 0.0065 0.0121 0.0236 0.0523 0.1512 0.1018 0.1117 0.1777 0.3305 0.2012 0.4793 0.2909 0.4177 0.3057 0.4157 0.9412 0.7559 0.4639 0.6096 1.2296 1.4497 0.6323 1.5942 0.8199 1.7402 1.8064 1.1417 2.6532 2.5955 0.4879 0.5044 0.6614 0.6552 2.3374 0.8156 2.3910 0.7160 0.8467 2.9887 0.8908 3.3292 0.7346 0.7720 0.7914 0.7987 0.7971 3.3002 1.4211 1.5286 2.2247 1.2000 1.0616 0.9015 1.0335 1.4403 2.2930 2.0237 2.3594 1.7545 2.1933 1.8162 3.5012 15.8636 4.4876 4.1450 5.6826 3.0394 3.3805 3.6167 2.6857 4.3694 4.7590 5.6263 11.2410 10.2142 9.3572 9.9929 10.2933 6.2613 6.2699 6.2914 6.3320 6.3484 6.3698 6.4402 6.4856 6.5101 6.5122 6.7898 0.3737 0.0368 0.6097 0.0604 0.0431 3.7873 0.5577 0.7090 4.6409 1.0705 0.6712 2.1254 0.0332 0.0277 5.9080 4.4688 3.7108 8.4984 0.0944 11.0892 2.3399 0.7987 0.0621 9.3447 6.1490 2.0889 4.1719 2.8916 8.1131 18.2988 7.5529 25.4943 107.0588 4.8662 1.5753 10.9749 1.7838 2.8384 31.3682 0.9970 23.1763 1.1171 0.0098 5.1654 0.0060 0.4956 1.3003 0.0245 10.0303 2.4072 0.3126 0.4068 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