Gaussian 09 GINC-KIMIK2075 CBGUSER 000178972 EM64L-G09RevD.01 12-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 338.20639999999975 0 1 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12570.inp" -scrdir="/scratch/" chk=000178972.chk nprocshared=4 mem=3GB #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 000178972 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 16 16 16 16 16 16 14 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 23 17 21 13 24 11 23 24 9 11 28 10 11 12 15 16 14 13 27 18 18 29 19 30 20 31 19 20 32 33 34 22 35 36 37 38 39 25 26 40 41 42 43 44 45 1.3629 1.4038 1.361 1.4268 1.3611 1.4046 1.2406 1.2239 1.2238 1.4166 1.401 1.0164 1.3948 1.4564 1.3949 1.3843 1.3843 1.3949 1.3949 1.0865 1.3948 1.3949 1.0867 1.3948 1.0865 1.3949 1.0796 1.3948 1.3949 1.0866 1.086 1.0868 1.5137 1.0957 1.0972 1.0951 1.0937 1.0951 1.4999 1.4999 1.0927 1.0937 1.0928 1.0927 1.0938 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 17 13 9 9 11 10 10 11 7 7 15 1 1 8 4 4 7 8 8 13 3 3 12 10 10 18 9 9 19 9 9 20 2 2 19 13 13 14 15 15 17 16 16 17 2 2 2 22 22 35 21 21 21 37 37 38 1 1 5 3 3 6 23 23 23 40 40 41 24 24 24 43 43 44 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 21 24 11 28 28 11 12 12 15 16 16 8 14 14 7 8 8 13 27 27 12 18 18 18 29 29 19 30 30 20 31 31 19 20 20 14 32 32 17 33 33 17 34 34 22 35 36 35 36 36 37 38 39 38 39 39 5 25 25 6 26 26 40 41 42 41 42 42 43 44 45 44 45 45 114.0488 117.0788 114.1119 128.4265 113.3213 118.188 120.867 120.006 119.1271 119.2407 119.223 121.5362 120.8877 119.1159 119.9963 125.1947 118.9921 115.8023 119.9925 122.2681 117.6948 120.0245 119.9712 120.0043 120.0027 120.4137 119.5836 119.2303 121.331 119.4376 119.2238 125.2295 115.5466 120.0017 120.0053 119.9929 119.9982 120.3895 119.6123 120.0079 117.6431 122.327 120.0088 119.7457 120.2454 109.0111 109.1816 111.8508 109.7733 107.417 109.577 110.61 110.9936 110.6293 108.7851 106.8744 108.8314 125.823 109.9635 124.2134 125.7664 110.0241 124.2095 109.7399 109.382 109.7016 108.6806 110.6749 108.6328 109.7319 109.3792 109.7265 108.63 110.6716 108.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 23 23 10 10 21 21 17 17 17 24 24 13 13 11 11 28 28 9 9 28 28 11 11 12 12 10 10 12 12 10 10 11 11 7 7 16 16 7 7 15 15 1 1 8 8 8 8 27 27 3 3 12 12 10 10 29 29 9 9 30 30 9 9 31 31 2 2 20 20 2 2 19 19 2 2 2 35 35 35 36 36 36 1 1 1 5 5 5 3 3 3 6 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 10 10 23 23 17 17 21 21 21 13 13 24 24 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 14 5 25 19 20 22 35 36 12 18 6 26 15 16 15 16 4 8 4 8 1 14 1 14 4 7 4 7 13 27 13 27 19 30 19 30 20 31 20 31 18 29 18 29 3 18 3 18 14 32 14 32 13 32 13 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 -89.9085 90.0033 -0.1132 -179.9926 -29.9175 150.0009 -150.6031 89.4823 -31.966 89.9428 -90.0059 -0.1029 -179.9977 179.9901 0.0026 2.9939 -176.9936 -0.0032 -178.7827 176.8671 -1.9124 -0.0573 -179.9684 179.9152 0.0041 -28.8882 149.9715 151.139 -30.0012 -0.0078 177.5054 179.9652 -2.5216 -179.9818 0.3981 0.0054 -179.6147 179.9916 0.022 0.0044 -179.9652 -179.9079 0.1113 0.0047 -179.9761 -179.9461 0.0026 2.4287 -177.6227 179.9549 -0.0742 0.0062 179.9771 -0.0099 -179.981 179.9711 -0.0001 -0.0116 -178.3433 179.6158 1.2842 -0.008 -179.9624 179.9644 0.01 179.9264 -1.8226 0.008 178.259 -179.9165 0.0377 0.0019 179.956 -58.5451 -179.3965 59.6807 61.003 -59.8484 179.2288 -179.922 59.2266 -61.6962 61.089 -179.7692 -60.7089 -118.7927 0.3491 119.4094 -60.6101 -179.6836 61.1947 119.4932 0.4197 -118.702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 14640 LenP2D= 44559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.73D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00215 0.00534 0.00636 0.00774 0.01067 0.01449 0.01560 0.01592 0.01610 0.01696 0.01786 0.01950 0.02032 0.02060 0.02139 0.02151 0.02157 0.02157 0.02161 0.02162 0.02169 0.02183 0.02198 0.02204 0.02215 0.02231 0.02239 0.02276 0.02310 0.03592 0.04428 0.04593 0.05460 0.05601 0.05735 0.05785 0.05952 0.07128 0.07358 0.07431 0.07658 0.11139 0.13567 0.14686 0.15674 0.15889 0.15958 0.15993 0.15996 0.15999 0.16001 0.16002 0.16007 0.16008 0.16021 0.16044 0.16067 0.16173 0.16508 0.16573 0.21578 0.21987 0.22070 0.22557 0.22716 0.23169 0.23676 0.23909 0.24308 0.24614 0.24631 0.24752 0.24898 0.24976 0.25062 0.25202 0.25648 0.26980 0.30493 0.31115 0.32359 0.32555 0.33366 0.33884 0.34103 0.34227 0.34229 0.34378 0.34392 0.34413 0.34457 0.34499 0.34518 0.34530 0.34683 0.35151 0.35188 0.35202 0.35208 0.35370 0.35543 0.36951 0.37093 0.38737 0.39872 0.42364 0.42455 0.43378 0.43698 0.44541 0.44893 0.45011 0.45880 0.46131 0.46462 0.46809 0.46942 0.47310 0.47853 0.48200 0.49744 0.53173 0.53984 0.55268 0.56555 0.85588 0.92939 0.93416 RFO step: Lambda=-1.76401037D-08. 1 2 3 0.00117268 0.00000125 0.00000000 0.00000108 0.00000001 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D89 D90 D91 D92 D93 D94 2.67921 2.70256 2.65312 2.78833 2.70150 2.68089 2.40405 2.34863 2.35576 2.69348 2.62546 1.93437 2.68576 2.85750 2.68038 2.67846 2.68991 2.66357 2.66366 2.06209 2.66461 2.65983 2.06635 2.66404 2.07433 2.65487 2.06151 2.67908 2.67768 2.06623 2.06643 2.06797 2.88424 2.09754 2.09747 2.08494 2.08864 2.08493 2.84264 2.85445 2.08211 2.07772 2.08922 2.08617 2.07703 2.08530 2.09702 2.05436 2.14529 2.24584 2.01246 2.02207 2.12842 2.06812 2.08413 2.05086 2.15221 2.08008 2.14433 2.02649 2.11090 2.16749 2.13244 1.98309 2.09577 2.09336 2.09362 2.16382 2.00339 2.11408 2.09891 2.07140 2.11286 2.11366 2.09147 2.07806 2.08916 2.08388 2.11014 2.17694 2.01925 2.08700 2.07831 2.08611 2.11876 2.08511 2.07879 2.11929 2.11137 2.10445 2.06736 1.86485 1.91048 1.91009 1.94164 1.94195 1.89451 1.93094 1.92207 1.93108 1.89424 1.89031 1.89420 2.14222 1.90522 2.23574 2.16737 1.90008 2.21572 1.93887 1.92285 1.87800 1.93349 1.88019 1.90891 1.92041 1.91431 1.92262 1.91532 1.87101 1.91980 -0.91412 2.28517 -0.23579 2.90103 -0.00580 3.13612 3.13645 1.03208 -1.04220 0.56158 -2.64562 -0.01247 3.12472 3.09684 -0.05424 0.03989 -3.11119 -0.04878 3.07347 3.00778 -0.15316 -0.01773 3.06344 -3.08257 -0.00139 -0.66947 2.49103 2.39468 -0.72801 -0.01675 3.09309 -3.08358 0.02626 3.13218 -0.00794 -0.00034 -3.14046 -3.12970 0.01696 0.00226 -3.13427 3.09475 -0.05308 0.00967 -3.13816 3.09917 0.02716 -0.01067 -3.08268 -3.09676 0.04164 -0.01871 3.11968 0.00030 -3.13804 -3.13491 0.00994 -0.00151 3.14124 3.13862 -0.00181 -0.00235 3.14118 3.13410 -0.00556 -3.13982 0.00058 0.00144 -3.14134 -3.14141 -0.00171 0.00049 3.14018 -1.04788 3.14123 1.04712 1.03646 -1.05761 3.13147 -3.13194 1.05718 -1.03693 0.71620 2.86551 -1.33790 -2.43050 -0.28118 1.79859 -1.07495 3.09968 0.98416 2.06209 -0.04647 -2.16198 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 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 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00005 -0.00011 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00005 0.00012 0.00007 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00011 -0.00057 -0.00052 -0.00056 -0.00067 -0.00062 -0.00066 0.00003 0.00002 0.00002 0.00009 0.00007 0.00008 0.00004 0.00001 0.00003 0.00006 0.00000 0.00018 -0.00002 0.00001 -0.00006 -0.00001 0.00007 0.00001 0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00039 0.00001 -0.00001 -0.00001 0.00011 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00012 -0.00008 0.00004 -0.00011 0.00007 -0.00021 0.00021 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00009 -0.00006 -0.00006 -0.00002 0.00008 0.00013 0.00003 -0.00021 0.00011 0.00005 -0.00012 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00032 -0.00035 -0.00020 -0.00031 0.00028 0.00025 -0.00032 -0.00033 -0.00035 0.00209 0.00201 -0.00002 0.00000 -0.00044 -0.00049 -0.00024 -0.00029 0.00007 0.00010 -0.00013 -0.00010 0.00043 0.00046 0.00015 0.00018 0.00015 0.00012 0.00043 0.00040 -0.00018 -0.00030 -0.00046 -0.00058 -0.00006 -0.00011 -0.00002 -0.00007 0.00007 0.00009 0.00002 0.00005 -0.00002 -0.00003 -0.00005 -0.00006 -0.00002 0.00005 0.00010 0.00018 0.00017 0.00016 0.00009 0.00008 -0.00009 -0.00008 -0.00008 -0.00007 -0.00001 -0.00007 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00008 0.00004 0.00011 -0.00002 -0.00001 -0.00004 -0.00004 -0.00024 -0.00028 -0.00026 -0.00027 -0.00031 -0.00029 -0.00019 -0.00023 -0.00021 -0.00271 -0.00247 -0.00272 -0.00284 -0.00259 -0.00284 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 2.67925 2.70257 2.65316 2.78838 2.70150 2.68107 2.40403 2.34864 2.35570 2.69347 2.62553 1.93438 2.68577 2.85744 2.68041 2.67844 2.68992 2.66356 2.66360 2.06210 2.66458 2.65984 2.06635 2.66405 2.07433 2.65486 2.06150 2.67905 2.67769 2.06623 2.06643 2.06797 2.88423 2.09753 2.09746 2.08494 2.08863 2.08494 2.84261 2.85442 2.08206 2.07773 2.08926 2.08617 2.07703 2.08529 2.09693 2.05427 2.14490 2.24585 2.01245 2.02206 2.12852 2.06807 2.08409 2.05085 2.15221 2.08009 2.14429 2.02651 2.11092 2.16744 2.13256 1.98301 2.09581 2.09325 2.09369 2.16361 2.00360 2.11408 2.09890 2.07142 2.11284 2.11366 2.09146 2.07807 2.08915 2.08391 2.11012 2.17693 2.01924 2.08702 2.07831 2.08611 2.11876 2.08509 2.07878 2.11931 2.11136 2.10448 2.06734 1.86483 1.91045 1.91006 1.94167 1.94196 1.89455 1.93097 1.92209 1.93107 1.89425 1.89029 1.89419 2.14219 1.90531 2.23568 2.16731 1.90007 2.21580 1.93900 1.92288 1.87779 1.93360 1.88023 1.90879 1.92042 1.91434 1.92261 1.91530 1.87099 1.91980 -0.91444 2.28483 -0.23599 2.90072 -0.00552 3.13637 3.13613 1.03175 -1.04255 0.56367 -2.64360 -0.01249 3.12472 3.09640 -0.05472 0.03965 -3.11147 -0.04871 3.07358 3.00765 -0.15325 -0.01730 3.06390 -3.08242 -0.00121 -0.66932 2.49115 2.39512 -0.72761 -0.01693 3.09279 -3.08404 0.02568 3.13211 -0.00806 -0.00036 -3.14053 -3.12964 0.01705 0.00228 -3.13422 3.09473 -0.05311 0.00962 -3.13822 3.09914 0.02721 -0.01057 -3.08250 -3.09659 0.04180 -0.01863 3.11976 0.00021 -3.13812 -3.13499 0.00987 -0.00152 3.14117 3.13866 -0.00183 -0.00234 3.14119 3.13408 -0.00558 -3.13980 0.00066 0.00148 -3.14124 -3.14143 -0.00173 0.00045 3.14015 -1.04813 3.14096 1.04687 1.03619 -1.05792 3.13118 -3.13213 1.05695 -1.03714 0.71348 2.86304 -1.34062 -2.43334 -0.28378 1.79574 -1.07478 3.09985 0.98432 2.06227 -0.04628 -2.16182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006838 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.338349e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 23 17 21 13 24 11 23 24 9 11 28 10 11 12 15 16 14 13 27 18 18 29 19 30 20 31 19 20 32 33 34 22 35 36 37 38 39 25 26 40 41 42 43 44 45 1.4178 1.4301 1.404 1.4755 1.4296 1.4187 1.2722 1.2428 1.2466 1.4253 1.3893 1.0236 1.4212 1.5121 1.4184 1.4174 1.4234 1.4095 1.4095 1.0912 1.41 1.4075 1.0935 1.4097 1.0977 1.4049 1.0909 1.4177 1.417 1.0934 1.0935 1.0943 1.5263 1.11 1.1099 1.1033 1.1053 1.1033 1.5043 1.5105 1.1018 1.0995 1.1056 1.104 1.0991 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 17 13 9 9 11 10 10 11 7 7 15 1 1 8 4 4 7 8 8 13 3 3 12 10 10 18 9 9 19 9 9 20 2 2 19 13 13 14 15 15 17 16 16 17 2 2 2 22 22 35 21 21 21 37 37 38 1 1 5 3 3 6 23 23 23 40 40 41 24 24 24 43 43 44 1 2 3 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 21 24 11 28 28 11 12 12 15 16 16 8 14 14 7 8 8 13 27 27 12 18 18 18 29 29 19 30 30 20 31 31 19 20 20 14 32 32 17 33 33 17 34 34 22 35 36 35 36 36 37 38 39 38 39 39 5 25 25 6 26 26 40 41 42 41 42 42 43 44 45 44 45 45 120.1506 117.7062 122.9162 128.6772 115.3056 115.8563 121.9493 118.4943 119.4119 117.5055 123.3125 119.1798 122.8611 116.1093 120.9457 124.1878 122.18 113.6226 120.0787 119.9405 119.9559 123.9779 114.7857 121.128 120.2587 118.6824 121.0579 121.1035 119.8326 119.0639 119.6999 119.3975 120.902 124.7293 115.6945 119.5761 119.0785 119.5253 121.396 119.4679 119.106 121.4261 120.9726 120.576 118.4513 106.8483 109.4622 109.4399 111.2476 111.2656 108.5474 110.6347 110.1268 110.643 108.5322 108.3068 108.5298 122.7402 109.1609 128.0983 124.1811 108.8668 126.9516 111.0891 110.1709 107.6014 110.7811 107.7267 109.3726 110.0312 109.6818 110.1577 109.7399 107.2007 109.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 23 23 10 10 21 21 17 17 17 24 24 13 13 11 11 28 28 9 9 28 28 11 11 12 12 10 10 12 12 10 10 11 11 7 7 16 16 7 7 15 15 1 1 8 8 8 8 27 27 3 3 12 12 10 10 29 29 9 9 30 30 9 9 31 31 2 2 20 20 2 2 19 19 2 2 2 35 35 35 36 36 36 1 1 1 5 5 5 3 3 3 6 6 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 10 10 23 23 17 17 21 21 21 13 13 24 24 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 8 14 5 25 19 20 22 35 36 12 18 6 26 15 16 15 16 4 8 4 8 1 14 1 14 4 7 4 7 13 27 13 27 19 30 19 30 20 31 20 31 18 29 18 29 3 18 3 18 14 32 14 32 13 32 13 32 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 -52.3751 130.9308 -13.5097 166.2166 -0.3322 179.6863 179.7056 59.134 -59.7136 32.1763 -151.5826 -0.7145 179.0335 177.4357 -3.1076 2.2854 -178.2579 -2.7949 176.0969 172.333 -8.7752 -1.0161 175.5224 -176.6182 -0.0797 -38.3577 142.7254 137.2052 -41.7117 -0.9599 177.2209 -176.6763 1.5045 179.4606 -0.4552 -0.0194 -179.9352 -179.3186 0.9717 0.1294 -179.5803 177.3161 -3.0412 0.5538 -179.8034 177.5692 1.5563 -0.6113 -176.6243 -177.4311 2.3857 -1.0723 178.7444 0.0169 -179.7963 -179.6173 0.5696 -0.0867 179.9799 179.8298 -0.1036 -0.1347 179.9763 179.5706 -0.3184 -179.8983 0.0335 0.0825 -179.9857 -179.9895 -0.0982 0.028 179.9193 -60.0394 179.9793 59.9957 59.3848 -60.5965 179.4199 -179.4467 60.572 -59.4116 41.0352 164.1818 -76.6561 -139.2573 -16.1107 103.0514 -61.5899 177.5986 56.3883 118.1492 -2.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.881803 0.000000 5.513613 10.304090 0.000000 2.627142 6.483717 5.888880 0.000000 2.340866 8.840223 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0.000000 2.940728 6.616276 6.051529 0.000000 2.347874 7.964609 6.423298 3.203889 0.000000 6.547056 9.069304 2.356652 6.149495 6.567360 0.000000 4.212146 5.664934 5.267676 2.352651 3.527689 4.531557 0.000000 2.493333 8.030975 3.787098 2.440077 3.093846 4.223361 2.429080 0.000000 5.339010 4.240058 6.541235 2.995980 4.371306 5.499042 1.425327 3.816083 0.000000 1.417775 9.152511 4.228877 3.038267 2.832745 5.198453 3.670865 1.421242 5.002723 0.000000 2.992202 6.641798 5.035731 1.272170 2.968317 4.949076 1.389332 1.512126 2.537094 2.565331 0.000000 3.762592 8.433683 2.506553 3.601212 4.309031 2.908543 2.906238 1.418398 4.267678 2.440332 2.530797 0.000000 4.217965 9.817027 1.429572 4.800861 5.073184 2.900820 4.283489 2.450046 5.656771 2.803109 3.827916 1.409547 0.000000 2.399098 10.443248 3.693519 4.398667 3.922246 5.195620 4.841474 2.463100 6.234712 1.409502 3.857515 2.822973 2.428680 0.000000 6.517499 3.760918 6.978079 4.389578 5.288072 5.485938 2.430336 4.820380 1.417378 6.058751 3.764689 4.989368 6.297319 7.179546 0.000000 5.641288 3.695242 7.606582 2.923599 4.823901 6.767025 2.507244 4.559974 1.423441 5.591946 3.077732 5.233975 6.638583 6.927070 2.449993 0.000000 7.928248 1.403971 9.176308 5.352947 6.705839 7.784355 4.263271 6.641616 2.839444 7.782751 5.277077 7.042671 8.426199 9.056718 2.442063 2.455699 0.000000 3.703164 10.749952 2.392077 5.134346 4.932695 4.208824 5.096605 2.849624 6.517783 2.442787 4.359686 2.455601 1.410049 1.407521 7.290250 7.384401 9.349411 0.000000 7.721611 2.499786 8.322876 5.397381 6.392627 6.719656 3.737513 6.161608 2.461865 7.377364 4.987115 6.365253 7.684534 8.545921 1.409749 2.839860 1.417710 8.688963 0.000000 6.988355 2.388307 8.847125 4.277470 6.004951 7.791270 3.773371 5.948901 2.445717 6.989081 4.477995 6.547940 7.956810 8.325700 2.810605 1.404896 1.416966 8.758860 2.449642 0.000000 10.321383 1.475519 11.147666 7.814436 8.907363 9.441196 6.539605 8.962841 5.156545 10.138080 7.670136 9.218414 10.553427 11.368350 4.309977 4.918764 2.464672 11.564550 2.901112 3.739837 0.000000 11.600477 2.410838 12.618658 9.025688 10.198836 10.930202 7.949918 10.355341 6.540478 11.502067 9.007688 10.660416 12.012644 12.767511 5.800433 6.104538 3.730753 13.009329 4.399034 4.789361 1.526276 0.000000 1.430134 8.523461 6.557957 2.926279 1.242841 7.057801 4.026022 3.099055 4.917804 2.468239 3.065129 4.458594 5.138705 3.574884 6.036547 5.139334 7.279425 4.798435 7.129308 6.378217 9.596183 10.834286 0.000000 6.607025 10.143179 1.418664 6.578249 7.004779 1.246614 5.318174 4.456086 6.420406 5.196344 5.449616 3.059037 2.502090 4.888625 6.578473 7.606840 8.836236 3.678581 7.846489 8.717516 10.589877 12.068526 7.335335 0.000000 2.391710 8.892916 7.922113 3.535998 2.472756 8.489965 5.113741 4.397361 5.757886 3.722102 4.118856 5.800378 6.492932 4.747173 6.952298 5.627556 7.776581 6.065687 7.874765 6.725696 10.073194 11.175416 1.504258 8.751904 0.000000 7.964156 11.387953 2.383305 8.013091 8.474509 2.469736 6.789038 5.902623 7.833200 6.546391 6.920814 4.503116 3.757269 6.054306 7.905387 9.007656 10.126738 4.718678 9.106203 10.069403 11.751990 13.210602 8.772175 1.510508 10.177922 0.000000 4.661330 7.811594 2.763841 3.845678 4.932520 2.371023 2.656245 2.178895 3.830184 3.433503 2.731167 1.091213 2.171090 3.913410 4.372178 4.882322 6.448960 3.439405 5.701976 6.090688 8.515482 9.961220 5.202060 2.825880 6.508662 4.258871 0.000000 4.524459 6.154849 4.696695 3.222243 3.735438 3.719206 1.023625 2.491424 2.080060 3.751845 2.053898 2.577563 3.843447 4.720570 2.539595 3.386159 4.760442 4.766307 3.947198 4.525724 6.841933 8.316494 4.403974 4.598275 5.663267 6.070263 2.245474 0.000000 2.578098 11.299003 4.573414 5.088819 4.272161 6.210376 5.778009 3.442048 7.138170 2.159123 4.722147 3.916166 3.429864 1.093465 8.121900 7.743879 9.927449 2.182845 9.469407 9.138581 12.260085 13.637657 3.757441 5.828555 4.716858 6.893560 5.006568 5.703326 0.000000 6.660653 4.658676 6.440905 4.897554 5.399610 4.738963 2.640219 4.778544 2.182164 6.027426 4.026203 4.712680 5.896332 6.998419 1.097689 3.446757 3.432839 6.950430 2.166975 3.908282 4.961405 6.485474 6.256780 5.901293 7.342799 7.185368 4.052015 2.299102 7.968536 0.000000 5.033198 4.564569 7.593132 2.211312 4.548983 7.087688 2.752329 4.290078 2.177320 5.153756 2.791317 5.153582 6.519042 6.521150 3.436476 1.090904 3.447639 7.115854 3.930719 2.176697 5.881470 6.965042 4.606821 7.786393 4.920513 9.199549 4.972621 3.756324 7.259827 4.345842 0.000000 4.584001 11.805106 2.572060 6.206731 5.867889 4.671153 6.160393 3.942832 7.579612 3.442076 5.452410 3.438855 2.168718 2.186347 8.297480 8.470287 10.404164 1.093402 9.700762 9.840183 12.585787 14.042654 5.711997 3.906123 6.927590 4.641567 4.330854 5.771691 2.541271 7.892655 8.203656 0.000000 8.626749 2.796434 8.809721 6.423614 7.194971 6.993296 4.593999 6.976281 3.442994 8.209845 5.912996 7.044364 8.295082 9.309763 2.163995 3.933172 2.195971 9.355722 1.093509 3.451152 2.601527 4.117375 8.022388 8.182231 8.824353 9.354919 6.319039 4.615529 10.250776 2.474904 5.023964 10.325715 0.000000 7.475241 2.564997 9.711505 4.731022 6.609595 8.777050 4.676316 6.679511 3.443576 7.623916 5.175823 7.373036 8.777857 8.990685 3.904747 2.176092 2.163977 9.512118 3.431911 1.094323 4.037254 4.776984 6.845109 9.654097 6.969310 11.000804 6.967103 5.506770 9.746002 5.002381 2.521827 10.599245 4.346867 0.000000 10.469144 2.121453 10.730247 7.935176 9.171138 8.915146 6.477196 8.880571 5.159382 10.140173 7.673463 8.968680 10.264096 11.303438 4.182729 5.106954 2.747010 11.367562 2.835662 4.070773 1.109972 2.188482 9.867068 10.069220 10.468381 11.142753 8.169346 6.686275 12.250681 4.700907 6.111426 12.355886 2.344566 4.506494 0.000000 10.202181 2.121141 11.099550 7.903483 8.588350 9.346864 6.487914 8.905907 5.165858 10.031513 7.670585 9.182702 10.484161 11.240229 4.193983 5.108005 2.750767 11.453581 2.847685 4.069959 1.109933 2.188680 9.385666 10.529609 9.905308 11.717799 8.533181 6.691701 12.106016 4.715927 6.108514 12.461456 2.363578 4.501139 1.802154 0.000000 11.845357 2.663170 12.792093 9.135412 10.626848 11.164558 8.203984 10.564357 6.793766 11.736933 9.193772 10.847443 12.210262 13.006892 6.175467 6.233292 3.998359 13.231800 4.817347 4.887630 2.175698 1.103301 11.166464 12.259565 11.469351 13.367625 10.115586 8.638461 13.891638 6.923343 7.017934 14.267688 4.658946 4.732652 2.533463 3.105382 0.000000 12.463056 3.383933 13.205377 9.946520 10.984186 11.389640 8.706996 11.131762 7.327247 12.305584 9.838737 11.355474 12.674173 13.534402 6.437020 7.032617 4.599466 13.711999 5.029829 5.770043 2.170728 1.105259 11.689306 12.561393 12.092676 13.644423 10.616501 8.976368 14.423915 6.988425 7.943859 14.722430 4.527914 5.841781 2.534520 2.534612 1.792772 0.000000 11.612065 2.662932 13.101448 9.108256 10.132232 11.510037 8.212644 10.585762 6.798882 11.644135 9.191608 11.024029 12.394759 12.952680 6.183336 6.234277 4.001065 13.305523 4.824659 4.887021 2.175801 1.103298 10.746870 12.637982 10.961885 13.847427 10.409746 8.642939 13.765449 6.933825 7.015504 14.358840 4.668805 4.727531 3.105327 2.534009 1.788642 1.792743 0.000000 2.530630 9.953443 8.160983 4.282253 3.263864 9.003470 5.979826 4.888531 6.733082 3.946148 4.863264 6.242693 6.742733 4.715151 7.953264 6.617508 8.830388 6.105090 8.921001 7.746050 11.151401 12.249927 2.160900 9.126189 1.101803 10.489749 7.058322 6.482798 4.447247 8.301197 5.850485 6.850776 9.874911 7.957946 11.528153 10.999596 12.517618 13.176937 12.036436 0.000000 3.332937 8.822373 8.704883 4.233220 2.665695 9.093692 5.545946 5.164136 6.022889 4.582179 4.760512 6.551106 7.285998 5.601715 7.102879 5.856991 7.787824 6.895046 7.915892 6.812666 9.955995 11.005649 2.147616 9.449620 1.099481 10.901646 7.203900 6.068527 5.557694 7.509871 5.253912 7.751399 8.818884 7.025555 10.445127 9.703121 11.375482 11.899514 10.703553 1.811751 0.000000 2.757734 8.345106 8.093945 3.009359 3.053007 8.595179 4.919483 4.436185 5.413107 3.988867 3.888626 5.848289 6.680666 5.144324 6.701621 5.052314 7.277877 6.398468 7.535698 6.106749 9.612585 10.651515 2.119168 8.888091 1.105569 10.319128 6.446203 5.631895 5.239638 7.228616 4.211980 7.319313 8.546285 6.233538 10.013099 9.555173 10.857345 11.617738 10.439835 1.782703 1.799323 0.000000 8.177527 12.221538 2.657680 8.587147 8.709268 3.162646 7.426200 6.328305 8.549886 6.775891 7.483661 4.995772 4.021118 6.092188 8.638393 9.755207 10.933801 4.712454 9.881803 10.863350 12.580920 14.062102 9.008702 2.154695 10.430365 1.103952 4.947481 6.665107 6.810741 7.874680 9.917830 4.414577 10.122371 11.807370 12.008551 12.479203 14.269946 14.487396 14.665663 10.669482 11.137576 10.675183 0.000000 8.753610 11.282413 3.335012 8.558432 9.057435 2.630783 7.103286 6.561887 8.005111 7.342504 7.428589 5.154492 4.615776 6.971659 7.891426 9.220783 10.085361 5.681922 8.995491 10.173405 11.517305 12.957631 9.456545 2.146626 10.881735 1.099115 4.719580 6.335100 7.853415 7.105492 9.528160 5.675788 9.124134 11.134805 10.834804 11.479978 13.120962 13.313368 13.655013 11.272159 11.554348 10.997686 1.801777 0.000000 8.166983 11.753542 2.618383 8.160014 8.933530 3.191612 7.168640 6.154575 8.211735 6.764765 7.171429 4.771045 3.998038 6.236522 8.397823 9.279257 10.503520 4.897004 9.581723 10.354290 12.190560 13.614924 9.096483 2.155952 10.434433 1.103492 4.539922 6.568699 7.048006 7.779702 9.386452 4.767690 9.895116 11.225138 11.564103 12.245666 13.688970 14.090113 14.265493 10.689200 11.235234 10.499975 1.776766 1.804231 0.000000 0.2568650 0.0966541 0.0731271 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 14580 LenP2D= 44243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 283 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1239.37711037256 -1239.53794004319 -0.160829670629 -1239.64740256321 -0.109462520016 -1239.03097232663 0.616430236576 -1239.90592316168 -0.874950835054 -1239.94154768837 -0.035624526685 -1239.94810160088 -0.006553912517 -1239.94922199095 -0.001120390062 -1239.94926970122 -0.000047710276 -1239.94928243776 -0.000012736537 -1239.94932665052 -0.000044212756 -1239.94933577188 -0.000009121366 -1239.94933330357 0.000002468314 -1239.94933613974 -0.000002836175 -1239.94933624894 -0.000000109201 -1239.94933625036 -0.000000001412 -1239.94933625054 -0.000000000186 -1239.94933625060 -0.000000000059 -1239.94933625064 -0.000000000039 -1239.94933625 19 1.236010244051e+03 -7.320961239455e+03 2.633563638357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78619434e-01 -1.41322283e+00 1.72774385e-01 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 8 8 8 8 8 8 7 6 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 1 1 1 1 1 1 1 1 0.002520477 0.029618125 0.005258329 0.021563623 0.024199675 -0.013501128 -0.012368358 -0.033743553 -0.003935193 0.025646807 0.033588509 -0.016731735 -0.005384509 -0.027090260 0.019496433 0.011207743 0.020681891 0.021173865 -0.004595158 -0.002950811 0.001123331 -0.000456312 -0.018545756 0.003578217 -0.036679685 0.012066300 -0.005746807 -0.019349651 -0.025404124 -0.009454547 0.010839755 -0.020647827 0.011232534 -0.010561704 -0.009726442 -0.002241266 0.014946275 0.041286405 -0.003980721 -0.006388395 0.001932575 -0.001073206 0.006989962 -0.013216788 0.005229038 0.028074799 0.020842557 -0.010266674 -0.007962110 -0.006212888 0.001639353 -0.010587003 0.001728963 0.000175788 -0.011198449 -0.015422864 0.005824238 0.003618132 0.006726013 -0.004742205 0.016989007 -0.010963212 0.014259670 0.005270569 0.005817583 -0.006396187 0.012373235 0.036923487 -0.005086857 -0.013087438 -0.033752362 -0.005694527 0.001017045 0.000598308 0.003728299 -0.000318773 -0.001645293 0.003872034 0.004140158 -0.003508921 -0.001969560 -0.006459450 -0.000536048 0.003121106 -0.001339709 0.005313449 0.001166489 -0.004638641 -0.004904791 0.002137920 -0.012106914 0.001020516 -0.000365797 -0.005195489 -0.002790031 0.000453149 0.004954239 -0.002757129 0.001418576 0.004606599 0.002749767 -0.000999782 -0.000494058 -0.010013611 -0.000239715 -0.008978690 -0.001936612 0.003306246 0.004602253 -0.000878567 -0.004405859 0.002928761 -0.004328688 0.004762480 -0.001154716 0.005035584 0.003344372 -0.002111127 0.005609745 -0.006185696 0.000524584 0.000265331 0.004345833 0.002773590 0.002565943 -0.007308765 -0.004662822 -0.002322476 -0.006716374 0.000198186 -0.001121943 0.003899999 0.000293362 -0.004149728 -0.007504698 0.041286405 0.012330428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.99303231687 -1239.99304824667 -0.000015929793 -1239.99304811979 0.000000126871 -1239.99304832295 -0.000000203154 -1239.99304838073 -0.000000057785 -1239.99304838400 -0.000000003271 -1239.99304838410 -0.000000000094 -1239.99304838410 -0.000000000002 -1239.99304838 8 1.234194407131e+03 -7.268821629667e+03 2.608861810029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830927 -18.813031 -18.786280 -18.783484 -18.767280 -18.738618 -14.044082 -10.054431 -10.037817 -10.011384 -9.987361 -9.984376 -9.959843 -9.955412 -9.949002 -9.941093 -9.930966 -9.930662 -9.928161 -9.922664 -9.911812 -9.908349 -9.904635 -9.900297 -9.899608 -9.892810 -1.030330 -1.016212 -0.962162 -0.960529 -0.951775 -0.945443 -0.864459 -0.804086 -0.771669 -0.728148 -0.717372 -0.702703 -0.699210 -0.679042 -0.672059 -0.662894 -0.607590 -0.603848 -0.585964 -0.562621 -0.556830 -0.544488 -0.526663 -0.512727 -0.488212 -0.472536 -0.469220 -0.458276 -0.441979 -0.441612 -0.436644 -0.428336 -0.420298 -0.418620 -0.412750 -0.407739 -0.404916 -0.400556 -0.395989 -0.382925 -0.377636 -0.375520 -0.371533 -0.367761 -0.360643 -0.356295 -0.351587 -0.350864 -0.348053 -0.345189 -0.338974 -0.336628 -0.329057 -0.321829 -0.316488 -0.313427 -0.299749 -0.287414 -0.277420 -0.275905 -0.254243 -0.245890 -0.241021 -0.234451 -0.226639 -0.218566 -0.206698 -0.176959 -0.082357 -0.074186 -0.055031 -0.038027 -0.036610 -0.025917 0.009525 0.046406 0.055191 0.062828 0.065814 0.080934 0.085879 0.092420 0.092467 0.107671 0.110464 0.111689 0.118815 0.126472 0.134474 0.139411 0.140373 0.147004 0.150236 0.153823 0.158212 0.160819 0.162858 0.163188 0.167655 0.170296 0.171798 0.174178 0.184238 0.184508 0.187191 0.188458 0.202281 0.205016 0.222842 0.225093 0.231367 0.238603 0.239710 0.242604 0.249422 0.253957 0.259709 0.262308 0.264538 0.266029 0.269959 0.271606 0.279260 0.285263 0.295386 0.296390 0.298365 0.304228 0.309272 0.316338 0.317791 0.330404 0.336124 0.342714 0.346304 0.351438 0.354471 0.355606 0.364203 0.368022 0.373911 0.377062 0.383309 0.385197 0.391371 0.393038 0.398276 0.400818 0.405586 0.412844 0.417445 0.420541 0.428276 0.431629 0.437733 0.449084 0.454841 0.461175 0.471742 0.482585 0.484549 0.490743 0.500869 0.505228 0.510275 0.513825 0.538288 0.542612 0.564755 0.570118 0.584396 0.606414 0.609880 0.615685 0.621972 0.632359 0.635992 0.641392 0.660876 0.668435 0.673992 0.684733 0.694844 0.707896 0.718739 0.733741 0.747042 0.753728 0.780177 0.806550 0.818235 0.822545 0.829145 0.841962 0.848626 0.862403 0.864337 0.879825 0.896664 0.911114 0.912928 0.921513 0.925498 0.931352 0.941558 0.957425 0.959281 0.967666 0.979338 0.994190 1.012609 1.017514 1.031197 1.034568 1.048665 1.055667 1.060486 1.068960 1.072906 1.078874 1.082760 1.083320 1.092745 1.100546 1.117284 1.134719 1.166223 1.169952 1.188045 1.199408 1.232390 1.263419 1.279109 1.301964 1.323677 1.329873 1.374813 1.433027 1.449571 1.496596 1.607641 1.673493 1.676768 1.753745 1.788350 1.807437 22.264251 22.321052 22.349196 22.376719 22.500217 22.506404 22.542266 22.555963 22.577802 22.590742 22.594774 22.614234 22.627561 22.628189 22.650640 22.688658 22.713124 22.769186 22.778612 31.514291 41.490205 41.504937 41.529082 41.550033 41.569717 41.584815 29.115087 29.114786 29.116099 29.116898 29.116498 29.117023 22.044147 15.958673 15.958201 15.956098 15.956636 15.955604 15.956912 15.959604 15.956760 15.952659 15.952924 15.954352 15.954116 15.954749 15.954558 15.954787 15.954678 15.954268 15.954575 15.956370 2.508564 2.493591 2.524524 2.809769 2.458300 2.791352 2.124562 1.609166 1.591023 1.721114 1.632384 1.583647 1.582249 1.604552 1.666747 1.736871 1.690413 1.811091 1.511626 1.531887 1.553448 1.943974 1.491747 1.592953 1.281736 1.676303 1.471228 1.757525 1.665529 1.623163 1.434240 1.031418 1.573985 1.877755 1.495645 1.393431 1.502744 1.513090 1.299090 1.296751 1.239400 1.383960 1.411936 1.601245 1.397057 1.691479 1.433447 1.553324 1.543643 1.529904 1.799184 1.531696 1.532049 1.797142 1.665914 1.503577 1.958662 1.616810 2.074601 2.240313 1.637810 2.137185 1.913850 2.325421 1.155888 1.860936 2.407537 1.796987 1.802303 1.942703 2.033023 1.528625 1.907381 1.840398 2.017666 2.152262 1.895755 2.278064 1.678235 1.848747 1.276540 1.320783 1.454326 1.568475 1.813596 1.277301 1.515855 1.341148 1.497466 1.653734 1.079129 1.357273 1.480450 1.608277 1.270198 1.248439 1.206131 1.251625 1.323947 1.616526 1.569351 2.083019 1.231092 1.558631 1.649094 1.664201 1.659394 1.567356 1.513811 1.475071 1.207069 1.468379 1.435696 1.421808 1.239791 1.618224 1.449464 1.439671 1.315794 1.440071 1.379370 1.583002 1.512480 1.598214 1.466134 1.445784 1.700404 1.770557 1.433093 1.929492 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0.81408 0.75265 0.54730 0.91854 0.87326 0.83094 0.02683 0.18604 0.20003 1.17445 0.81405 0.77556 0.30197 0.76175 0.90032 0.87212 -0.03045 0.01175 0.07584 1.17436 0.81408 0.75189 0.56225 0.94328 0.90943 0.77017 0.16344 0.06023 0.23241 1.17431 0.81415 0.74649 0.52100 0.91324 0.87568 0.85009 0.01741 0.19659 0.21955 1.17434 0.81407 0.74834 0.56725 0.92777 0.86236 0.83708 0.07096 0.16906 0.20223 1.17442 0.81422 0.74749 0.60799 0.86437 0.83293 0.88305 0.05956 0.11900 0.14129 1.17422 0.81433 0.72527 0.69039 0.85842 0.92985 0.93069 0.12070 0.21861 0.22253 1.17474 0.81393 0.81739 0.23594 0.73407 0.89552 0.77304 0.11508 0.07064 0.09895 1.17472 0.81402 0.81462 0.24082 0.84481 0.83851 0.72781 0.06452 0.08044 0.14597 1.17416 0.81433 0.72819 0.71354 0.94247 0.85978 0.94858 0.20589 0.14295 0.21995 1.17416 0.81432 0.72729 0.71740 0.92200 0.88443 0.94112 0.19500 0.15897 0.21203 0.50925 0.19330 0.49335 0.17294 0.51045 0.22922 0.51500 0.26008 0.50606 0.18803 0.51055 0.22722 0.51640 0.23813 0.51154 0.23920 0.51475 0.27917 0.51461 0.27784 0.50840 0.25932 0.50772 0.28601 0.50838 0.25887 0.50402 0.24960 0.50543 0.25247 0.49789 0.22296 0.50207 0.24271 0.50494 0.24647 0.50190 0.24309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C 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 H H H H H H H H -0.278319 -0.264044 -0.286421 -0.269101 -0.207364 -0.222997 -0.458650 0.210812 0.501487 0.241619 0.126771 -0.483899 0.380644 -0.354510 -0.460305 -0.324030 0.342647 -0.381532 -0.328507 -0.373474 -0.244322 -0.685011 0.270683 0.253748 -0.749852 -0.746722 0.297453 0.333711 0.260336 0.224912 0.305901 0.262230 0.245469 0.249258 0.206077 0.207550 0.232279 0.206271 0.232751 0.246377 0.242096 0.279151 0.255222 0.248593 0.255012 0.00000 -6.62176928e-01 -1.32436403e+00 3.87996309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6831 -3.3662 0.9862 3.8906 -113.8752 -129.4217 -157.9367 -1.2152 7.1561 -0.7584 19.8694 4.3228 -24.1922 -1.2152 7.1561 -0.7584 -25.7505 14.7450 -49.9090 -73.2633 -110.6043 40.5851 5.0750 -20.5878 -16.9162 -31.0358 -11527.5582 -4020.2814 -564.7912 -269.9746 -14.3892 220.5944 61.3527 -275.5519 -48.3534 -2529.8487 -2296.8881 -904.2594 -97.5861 -66.4149 10.3975 0 -1239.9930484 9.432E-9 1.18E-5 14.772379,3.2138975,-17.9862765,-0.9034723,5.3204162,-0.5638221 C01 [X(C19H19N1O6)] -0.6621769 -1.324364 0.3879963 @ -0.000024197 0.000013370 -0.000030739 0.000001129 0.000043443 -0.000010840 -0.000016331 0.000003839 -0.000017373 0.000005895 -0.000005653 0.000012385 -0.000002069 0.000001441 -0.000014550 -0.000013605 -0.000001450 -0.000009779 0.000007018 -0.000010270 0.000000424 0.000024827 0.000023133 -0.000007927 0.000006235 -0.000005732 0.000005764 -0.000007017 -0.000027246 0.000003407 -0.000027042 0.000013554 -0.000011394 -0.000024789 -0.000020432 0.000011415 0.000018118 0.000001806 0.000005292 0.000000340 -0.000000908 0.000006845 -0.000011581 0.000006193 -0.000004546 -0.000003912 0.000002133 0.000002147 -0.000018240 -0.000024083 0.000005805 0.000003368 0.000010371 0.000001539 0.000022004 0.000009611 -0.000007508 -0.000004401 0.000005175 -0.000008286 0.000013907 -0.000042675 0.000019380 -0.000009030 -0.000000607 -0.000003958 0.000029922 0.000006002 0.000036367 0.000027702 -0.000009683 0.000020526 -0.000016510 0.000002190 -0.000001183 -0.000002251 0.000005401 -0.000004370 0.000003401 0.000001390 -0.000006292 0.000000219 -0.000000967 0.000002018 -0.000001994 -0.000003205 0.000001066 0.000002064 -0.000000715 -0.000000198 0.000004345 -0.000000447 -0.000000919 -0.000000991 -0.000001697 0.000002292 -0.000002214 -0.000000728 0.000002431 0.000001228 0.000000382 0.000000596 -0.000005055 0.000008624 -0.000003467 0.000003101 0.000005144 -0.000003277 0.000002150 0.000002023 -0.000001698 0.000000525 0.000002883 0.000000088 0.000000721 0.000003801 -0.000002017 0.000003754 -0.000003219 -0.000001841 -0.000000653 0.000001511 0.000005553 0.000004568 -0.000006178 0.000004510 0.000001597 -0.000002471 0.000000190 0.000002120 -0.000003055 0.000001153 0.000001625 -0.000002003 0.000000966 338.20639999999975 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000178972 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.20639999999975 0 1 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13671.inp" -scrdir="/scratch/" chk=000178972-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178972 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 16 16 16 16 16 16 14 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000021 0.045719 0.011788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.7723701425 298 700 298 94 94 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.231308 0.000000 5.640354 10.535437 0.000000 2.940728 6.616276 6.051529 0.000000 2.347874 7.964610 6.423298 3.203889 0.000000 6.547056 9.069305 2.356652 6.149495 6.567361 0.000000 4.212145 5.664935 5.267676 2.352650 3.527690 4.531557 0.000000 2.493333 8.030975 3.787098 2.440077 3.093846 4.223361 2.429079 0.000000 5.339009 4.240059 6.541235 2.995979 4.371306 5.499042 1.425327 3.816082 0.000000 1.417774 9.152511 4.228878 3.038267 2.832745 5.198454 3.670865 1.421242 5.002723 0.000000 2.992202 6.641799 5.035731 1.272170 2.968318 4.949076 1.389332 1.512126 2.537094 2.565331 0.000000 3.762591 8.433683 2.506554 3.601212 4.309031 2.908544 2.906238 1.418397 4.267678 2.440332 2.530796 0.000000 4.217965 9.817027 1.429572 4.800862 5.073185 2.900820 4.283489 2.450047 5.656771 2.803110 3.827916 1.409548 0.000000 2.399098 10.443248 3.693520 4.398667 3.922246 5.195620 4.841474 2.463100 6.234712 1.409502 3.857515 2.822972 2.428680 0.000000 6.517499 3.760919 6.978080 4.389577 5.288073 5.485939 2.430337 4.820379 1.417378 6.058751 3.764689 4.989368 6.297320 7.179546 0.000000 5.641288 3.695243 7.606583 2.923599 4.823902 6.767025 2.507244 4.559974 1.423441 5.591945 3.077733 5.233975 6.638583 6.927069 2.449994 0.000000 7.928247 1.403972 9.176308 5.352946 6.705839 7.784355 4.263271 6.641615 2.839443 7.782750 5.277076 7.042671 8.426199 9.056717 2.442062 2.455698 0.000000 3.703164 10.749952 2.392077 5.134346 4.932695 4.208823 5.096604 2.849624 6.517782 2.442787 4.359685 2.455600 1.410049 1.407521 7.290250 7.384400 9.349410 0.000000 7.721611 2.499786 8.322876 5.397380 6.392627 6.719656 3.737513 6.161607 2.461865 7.377364 4.987115 6.365252 7.684534 8.545921 1.409748 2.839860 1.417710 8.688962 0.000000 6.988354 2.388308 8.847126 4.277469 6.004951 7.791270 3.773371 5.948900 2.445717 6.989080 4.477995 6.547940 7.956810 8.325699 2.810605 1.404896 1.416966 8.758860 2.449642 0.000000 10.321383 1.475519 11.147666 7.814435 8.907363 9.441196 6.539605 8.962840 5.156545 10.138080 7.670136 9.218414 10.553427 11.368350 4.309977 4.918764 2.464673 11.564550 2.901112 3.739837 0.000000 11.600477 2.410838 12.618658 9.025688 10.198837 10.930202 7.949919 10.355340 6.540479 11.502067 9.007689 10.660416 12.012644 12.767510 5.800432 6.104538 3.730753 13.009329 4.399034 4.789361 1.526276 0.000000 1.430134 8.523461 6.557957 2.926279 1.242841 7.057801 4.026022 3.099055 4.917803 2.468238 3.065129 4.458594 5.138705 3.574884 6.036547 5.139334 7.279425 4.798435 7.129307 6.378216 9.596183 10.834286 0.000000 6.607025 10.143180 1.418664 6.578249 7.004779 1.246613 5.318173 4.456086 6.420406 5.196345 5.449616 3.059037 2.502089 4.888625 6.578473 7.606840 8.836235 3.678581 7.846489 8.717516 10.589877 12.068526 7.335335 0.000000 2.391710 8.892916 7.922114 3.535998 2.472756 8.489965 5.113741 4.397361 5.757885 3.722102 4.118856 5.800378 6.492933 4.747172 6.952298 5.627555 7.776580 6.065687 7.874764 6.725695 10.073194 11.175416 1.504258 8.751904 0.000000 7.964156 11.387953 2.383304 8.013091 8.474509 2.469736 6.789037 5.902623 7.833199 6.546391 6.920814 4.503116 3.757268 6.054306 7.905388 9.007656 10.126737 4.718678 9.106203 10.069403 11.751989 13.210602 8.772175 1.510508 10.177922 0.000000 4.661330 7.811594 2.763841 3.845678 4.932521 2.371023 2.656244 2.178895 3.830184 3.433503 2.731167 1.091213 2.171091 3.913410 4.372178 4.882322 6.448959 3.439405 5.701975 6.090687 8.515482 9.961220 5.202061 2.825880 6.508662 4.258871 0.000000 4.524458 6.154850 4.696695 3.222243 3.735439 3.719206 1.023625 2.491424 2.080060 3.751845 2.053898 2.577563 3.843447 4.720569 2.539596 3.386160 4.760442 4.766307 3.947198 4.525724 6.841933 8.316494 4.403974 4.598275 5.663267 6.070262 2.245474 0.000000 2.578098 11.299004 4.573414 5.088819 4.272161 6.210376 5.778009 3.442049 7.138170 2.159123 4.722147 3.916166 3.429865 1.093466 8.121901 7.743879 9.927449 2.182845 9.469407 9.138581 12.260086 13.637657 3.757441 5.828556 4.716859 6.893560 5.006569 5.703326 0.000000 6.660653 4.658676 6.440906 4.897554 5.399610 4.738964 2.640219 4.778543 2.182163 6.027426 4.026203 4.712680 5.896332 6.998419 1.097689 3.446757 3.432838 6.950430 2.166974 3.908281 4.961404 6.485473 6.256780 5.901294 7.342798 7.185369 4.052015 2.299102 7.968537 0.000000 5.033197 4.564570 7.593133 2.211311 4.548984 7.087689 2.752330 4.290078 2.177321 5.153756 2.791317 5.153582 6.519043 6.521150 3.436477 1.090905 3.447639 7.115854 3.930719 2.176697 5.881470 6.965042 4.606821 7.786394 4.920512 9.199549 4.972622 3.756324 7.259827 4.345842 0.000000 4.584002 11.805106 2.572060 6.206732 5.867889 4.671153 6.160392 3.942833 7.579611 3.442077 5.452410 3.438855 2.168718 2.186347 8.297481 8.470287 10.404163 1.093403 9.700762 9.840183 12.585787 14.042654 5.711997 3.906123 6.927590 4.641566 4.330854 5.771690 2.541271 7.892656 8.203656 0.000000 8.626750 2.796435 8.809722 6.423613 7.194972 6.993296 4.594000 6.976281 3.442995 8.209845 5.912996 7.044364 8.295082 9.309763 2.163995 3.933173 2.195972 9.355722 1.093509 3.451152 2.601527 4.117374 8.022388 8.182231 8.824353 9.354919 6.319039 4.615529 10.250777 2.474904 5.023965 10.325715 0.000000 7.475240 2.564997 9.711505 4.731022 6.609596 8.777050 4.676316 6.679511 3.443576 7.623916 5.175823 7.373036 8.777857 8.990684 3.904747 2.176092 2.163977 9.512117 3.431911 1.094322 4.037254 4.776984 6.845108 9.654097 6.969310 11.000803 6.967102 5.506770 9.746002 5.002380 2.521827 10.599245 4.346867 0.000000 10.469144 2.121453 10.730247 7.935175 9.171138 8.915146 6.477196 8.880570 5.159382 10.140172 7.673463 8.968680 10.264096 11.303437 4.182728 5.106954 2.747010 11.367561 2.835662 4.070774 1.109972 2.188483 9.867067 10.069219 10.468380 11.142753 8.169345 6.686275 12.250681 4.700906 6.111427 12.355886 2.344566 4.506494 0.000000 10.202181 2.121141 11.099551 7.903483 8.588350 9.346865 6.487914 8.905906 5.165858 10.031513 7.670585 9.182702 10.484162 11.240228 4.193982 5.108005 2.750767 11.453580 2.847685 4.069959 1.109933 2.188680 9.385666 10.529609 9.905307 11.717799 8.533181 6.691702 12.106016 4.715926 6.108514 12.461456 2.363578 4.501139 1.802154 0.000000 11.845357 2.663169 12.792094 9.135411 10.626848 11.164558 8.203985 10.564357 6.793767 11.736933 9.193772 10.847443 12.210262 13.006891 6.175467 6.233292 3.998360 13.231800 4.817348 4.887630 2.175699 1.103301 11.166464 12.259565 11.469351 13.367625 10.115585 8.638462 13.891638 6.923343 7.017934 14.267688 4.658946 4.732652 2.533464 3.105382 0.000000 12.463056 3.383933 13.205377 9.946520 10.984186 11.389640 8.706996 11.131762 7.327248 12.305584 9.838737 11.355474 12.674173 13.534402 6.437020 7.032617 4.599467 13.711998 5.029829 5.770044 2.170728 1.105259 11.689306 12.561393 12.092676 13.644422 10.616501 8.976369 14.423915 6.988425 7.943859 14.722430 4.527914 5.841781 2.534521 2.534612 1.792773 0.000000 11.612064 2.662932 13.101449 9.108256 10.132232 11.510037 8.212644 10.585761 6.798883 11.644135 9.191608 11.024029 12.394759 12.952680 6.183336 6.234277 4.001066 13.305522 4.824659 4.887021 2.175801 1.103298 10.746870 12.637983 10.961884 13.847427 10.409746 8.642939 13.765449 6.933825 7.015504 14.358840 4.668805 4.727531 3.105328 2.534009 1.788642 1.792743 0.000000 2.530630 9.953444 8.160983 4.282254 3.263864 9.003471 5.979826 4.888531 6.733082 3.946148 4.863264 6.242693 6.742733 4.715150 7.953264 6.617508 8.830388 6.105090 8.921001 7.746050 11.151401 12.249928 2.160900 9.126189 1.101804 10.489749 7.058323 6.482798 4.447246 8.301197 5.850485 6.850776 9.874911 7.957946 11.528153 10.999596 12.517618 13.176937 12.036436 0.000000 3.332937 8.822374 8.704883 4.233220 2.665695 9.093693 5.545946 5.164136 6.022889 4.582178 4.760512 6.551106 7.285999 5.601714 7.102879 5.856991 7.787824 6.895046 7.915892 6.812666 9.955995 11.005650 2.147616 9.449620 1.099480 10.901646 7.203900 6.068527 5.557694 7.509871 5.253912 7.751399 8.818885 7.025554 10.445127 9.703121 11.375482 11.899514 10.703553 1.811750 0.000000 2.757734 8.345107 8.093946 3.009360 3.053008 8.595180 4.919483 4.436185 5.413107 3.988867 3.888626 5.848289 6.680667 5.144323 6.701622 5.052314 7.277877 6.398468 7.535699 6.106749 9.612586 10.651516 2.119168 8.888091 1.105570 10.319128 6.446203 5.631896 5.239638 7.228616 4.211980 7.319314 8.546286 6.233538 10.013099 9.555174 10.857345 11.617738 10.439835 1.782703 1.799323 0.000000 8.177527 12.221539 2.657680 8.587147 8.709268 3.162646 7.426199 6.328305 8.549885 6.775892 7.483661 4.995772 4.021118 6.092188 8.638393 9.755207 10.933801 4.712454 9.881803 10.863350 12.580920 14.062102 9.008702 2.154695 10.430365 1.103953 4.947481 6.665106 6.810741 7.874680 9.917831 4.414577 10.122371 11.807369 12.008551 12.479203 14.269946 14.487396 14.665663 10.669482 11.137576 10.675184 0.000000 8.753609 11.282414 3.335012 8.558432 9.057435 2.630782 7.103286 6.561887 8.005110 7.342505 7.428589 5.154492 4.615776 6.971659 7.891426 9.220783 10.085360 5.681922 8.995491 10.173405 11.517305 12.957631 9.456545 2.146626 10.881735 1.099115 4.719580 6.335100 7.853416 7.105493 9.528160 5.675787 9.124134 11.134805 10.834804 11.479978 13.120962 13.313368 13.655013 11.272159 11.554348 10.997686 1.801776 0.000000 8.166982 11.753542 2.618382 8.160013 8.933530 3.191611 7.168640 6.154575 8.211735 6.764765 7.171429 4.771045 3.998038 6.236522 8.397824 9.279257 10.503520 4.897003 9.581723 10.354290 12.190560 13.614924 9.096483 2.155952 10.434433 1.103492 4.539922 6.568699 7.048006 7.779703 9.386453 4.767689 9.895117 11.225138 11.564103 12.245667 13.688971 14.090114 14.265493 10.689200 11.235234 10.499975 1.776766 1.804232 0.000000 C19H19NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.20639999999975 AuxInfo=1/0/N:22,26,25,21,15,16,19,20,18,14,12,24,23,9,17,13,8,10,11,7,6,5,4,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:45OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s1s8;s4s7s8;s8;s3s12;s10;s9;s9;s2;s13s14;s15s17;s16s17;s2;s21;s1s5;s3s6;s23;s24;s12;s7;s14;s15;s16;s18;s19;s20;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2568650 0.0966541 0.0731271 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= 18915 NPrTT= 97623 LenC2= 14580 LenP2D= 44243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1239.44779055403 -1239.58868387905 -0.140893325015 -1239.66846232856 -0.079778449515 -1239.03493517031 0.633527158252 -1239.95281716869 -0.917881998375 -1239.97769962638 -0.024882457699 -1239.99143700714 -0.013737380750 -1239.99294796130 -0.001510954165 -1239.99302167867 -0.000073717367 -1239.99304124624 -0.000019567577 -1239.99304752645 -0.000006280202 -1239.99305423446 -0.000006708014 -1239.99304845442 0.000005780038 -1239.99305577097 -0.000007316547 -1239.99305598200 -0.000000211031 -1239.99305598355 -0.000000001545 -1239.99305598387 -0.000000000323 -1239.99305598387 0.000000000001 -1239.99305598384 0.000000000028 -1239.99305598 19 1.234194375186e+03 -7.268821513121e+03 2.608861711809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 8.06D+02 1.56D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.75D+02 2.38D+00. 135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 9.63D-01 7.36D-02. 135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.71D-04 1.66D-03. 104 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.08D-07 3.02D-05. 19 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 7.90D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.26D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 666 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.026 -7.517 266.256 6.387 -20.802 141.309 622.562 -35.785 482.545 22.434 -86.786 274.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6611.800S 2017-09-12T18:23:56.000+02:00 -18.83093 -18.81303 -18.78628 -18.78348 -18.76728 -18.73862 -14.04408 -10.05443 -10.03782 -10.01138 -9.98736 -9.98437 -9.95984 -9.95541 -9.94901 -9.94109 -9.93096 -9.93066 -9.92816 -9.92266 -9.91182 -9.90836 -9.90463 -9.90030 -9.89962 -9.89281 -1.03033 -1.01621 -0.96216 -0.96053 -0.95178 -0.94544 -0.86446 -0.80408 -0.77167 -0.72815 -0.71737 -0.70270 -0.69921 -0.67904 -0.67206 -0.66290 -0.60759 -0.60385 -0.58596 -0.56262 -0.55683 -0.54449 -0.52666 -0.51273 -0.48822 -0.47254 -0.46922 -0.45828 -0.44198 -0.44161 -0.43664 -0.42834 -0.42030 -0.41862 -0.41275 -0.40774 -0.40492 -0.40056 -0.39599 -0.38293 -0.37764 -0.37552 -0.37153 -0.36776 -0.36064 -0.35630 -0.35159 -0.35086 -0.34806 -0.34519 -0.33897 -0.33663 -0.32906 -0.32183 -0.31649 -0.31343 -0.29975 -0.28741 -0.27742 -0.27591 -0.25424 -0.24589 -0.24102 -0.23445 -0.22664 -0.21857 -0.20670 -0.17696 -0.08236 -0.07419 -0.05503 -0.03803 -0.03661 -0.02592 0.00952 0.04641 0.05519 0.06283 0.06581 0.08093 0.08588 0.09242 0.09247 0.10767 0.11046 0.11168 0.11881 0.12647 0.13448 0.13941 0.14037 0.14700 0.15023 0.15382 0.15821 0.16082 0.16286 0.16319 0.16765 0.17028 0.17180 0.17418 0.18424 0.18450 0.18718 0.18845 0.20228 0.20501 0.22284 0.22508 0.23137 0.23861 0.23970 0.24262 0.24941 0.25396 0.25971 0.26231 0.26454 0.26604 0.26996 0.27161 0.27926 0.28527 0.29538 0.29637 0.29836 0.30423 0.30926 0.31634 0.31779 0.33038 0.33609 0.34269 0.34629 0.35142 0.35449 0.35561 0.36420 0.36803 0.37392 0.37706 0.38331 0.38519 0.39138 0.39303 0.39827 0.40081 0.40558 0.41284 0.41742 0.42052 0.42827 0.43162 0.43773 0.44909 0.45484 0.46119 0.47174 0.48259 0.48456 0.49076 0.50088 0.50523 0.51028 0.51383 0.53829 0.54262 0.56478 0.57012 0.58439 0.60641 0.60988 0.61568 0.62197 0.63236 0.63600 0.64140 0.66085 0.66844 0.67398 0.68473 0.69485 0.70791 0.71875 0.73374 0.74704 0.75374 0.78018 0.80656 0.81824 0.82255 0.82914 0.84196 0.84862 0.86240 0.86434 0.87983 0.89667 0.91113 0.91293 0.92151 0.92553 0.93135 0.94156 0.95743 0.95927 0.96768 0.97934 0.99419 1.01261 1.01751 1.03120 1.03456 1.04866 1.05566 1.06047 1.06896 1.07290 1.07887 1.08276 1.08332 1.09275 1.10053 1.11729 1.13475 1.16622 1.16993 1.18803 1.19941 1.23237 1.26342 1.27911 1.30195 1.32367 1.32987 1.37478 1.43302 1.44956 1.49658 1.60764 1.67349 1.67675 1.75376 1.78835 1.80745 22.26425 22.32105 22.34920 22.37672 22.50022 22.50641 22.54226 22.55597 22.57780 22.59075 22.59478 22.61424 22.62756 22.62818 22.65064 22.68866 22.71312 22.76919 22.77861 31.51429 41.49021 41.50494 41.52908 41.55003 41.56971 41.58481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C 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 H H H H H H H H -0.278337 -0.264055 -0.286409 -0.269109 -0.207356 -0.222998 -0.458547 0.210877 0.501296 0.241617 0.126736 -0.483807 0.380575 -0.354510 -0.460237 -0.324074 0.342754 -0.381532 -0.328654 -0.373374 -0.244351 -0.685000 0.270679 0.253754 -0.749851 -0.746718 0.297418 0.333704 0.260316 0.224888 0.305977 0.262213 0.245496 0.249241 0.206085 0.207549 0.232274 0.206272 0.232750 0.246377 0.242097 0.279151 0.255218 0.248593 0.255012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C C C C C C C C C C -0.278337 -0.264055 -0.286409 -0.269109 -0.207356 -0.222998 -0.124842 0.210877 0.501296 0.241617 0.126736 -0.186389 0.380575 -0.094193 -0.235350 -0.018096 0.342754 -0.119319 -0.083159 -0.124133 0.169283 -0.013704 0.270679 0.253754 0.017773 0.012104 0.00000 -6.55793617e-01 -1.31336480e+00 4.33598313e-01 3.75025668e+02 -7.51683850e+00 2.66256238e+02 6.38717931e+00 -2.08019445e+01 1.41308663e+02 -5.1931 0.0005 0.0009 0.0010 2.1059 3.8436 17.4279 19.9084 29.8645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2845 19.8755 29.8150 37.3866 40.2777 48.1229 56.0221 62.4742 82.1200 87.1109 93.8160 112.9334 119.2112 126.4463 136.7593 153.6217 164.8028 181.3510 224.5808 235.5102 243.8336 258.2181 298.1797 316.1514 343.7489 364.3437 372.7547 378.4320 400.5726 414.3695 419.6817 450.6450 472.2099 495.1104 522.7880 536.3404 543.9097 557.2283 586.8880 596.5201 627.1154 647.1557 654.9765 661.7117 702.3488 720.2731 723.4465 745.1432 770.8319 784.2623 800.5028 822.8197 832.9862 841.1170 850.1357 861.7327 871.7137 900.8957 902.9268 923.7068 933.5344 960.8544 982.1944 989.2078 995.4848 999.8268 1037.9313 1038.5232 1039.9418 1062.8503 1115.8342 1122.9635 1126.5808 1136.4381 1147.7162 1172.7579 1175.8670 1183.6215 1195.4894 1218.2827 1246.3756 1263.1878 1266.3692 1276.9802 1306.9357 1361.1714 1376.5797 1379.7820 1381.1044 1384.4701 1394.3876 1400.4919 1424.6900 1449.4383 1451.6531 1452.4158 1453.3676 1460.7230 1471.7124 1477.6413 1488.0829 1502.3913 1510.6908 1577.6342 1592.5824 1597.5673 1610.0017 1628.9824 1664.2019 1684.3010 2950.6158 2996.9134 3006.8595 3008.0269 3009.4690 3094.0563 3097.1170 3100.4135 3105.9526 3116.5959 3144.9722 3146.4147 3161.2834 3163.7859 3167.5240 3183.2005 3190.8359 3198.6531 3517.0136 4.8085 4.7229 3.4870 2.2965 5.0274 5.2304 1.7814 3.5624 5.4674 4.0807 4.7688 4.7484 1.7394 1.0884 6.5319 5.4252 6.2097 6.4223 4.9948 6.0311 1.2803 4.1764 5.8321 5.0855 5.1620 5.2270 5.9156 5.1460 5.3504 3.0699 4.0101 4.5800 4.1264 4.5329 2.5288 3.5606 3.7456 3.6184 4.9524 4.8389 6.7593 2.4795 4.7592 1.8827 6.4369 5.3340 3.6739 5.0158 4.1350 5.4930 1.3433 4.7030 1.1104 1.7516 1.5139 5.8024 6.0729 1.6224 3.2479 1.3904 5.1452 1.3662 1.3209 2.0842 2.0245 2.7652 2.1186 2.0604 1.6475 3.3610 2.0987 1.3657 1.3781 1.4346 2.5793 3.3573 2.9279 1.3358 3.6629 2.4333 3.2094 1.1473 2.2335 1.5295 1.4285 1.9005 2.1820 1.5262 4.0049 1.3142 3.7856 1.2970 4.1255 1.0570 1.0609 1.0467 1.0525 1.0399 2.7876 1.0852 1.1845 1.9659 2.4104 7.7536 6.3833 5.4143 5.9373 6.4317 9.8957 10.4800 1.0553 1.0362 1.0376 1.1074 1.0369 1.0989 1.0972 1.0950 1.1013 1.0900 1.1022 1.1012 1.0906 1.0886 1.0933 1.0976 1.0924 1.0952 1.0766 0.0008 0.0011 0.0018 0.0019 0.0048 0.0071 0.0033 0.0082 0.0217 0.0182 0.0247 0.0357 0.0146 0.0103 0.0720 0.0754 0.0994 0.1244 0.1484 0.1971 0.0448 0.1641 0.3055 0.2995 0.3594 0.4088 0.4843 0.4342 0.5058 0.3106 0.4161 0.5480 0.5421 0.6547 0.4072 0.6035 0.6529 0.6620 1.0050 1.0145 1.5662 0.6118 1.2029 0.4857 1.8708 1.6304 1.1329 1.6409 1.4476 1.9906 0.5072 1.8760 0.4539 0.7301 0.6446 2.5387 2.7189 0.7758 1.5601 0.6990 2.6419 0.7431 0.7508 1.2016 1.1820 1.6286 1.3447 1.3093 1.0498 2.2370 1.5396 1.0147 1.0305 1.0916 2.0018 2.7206 2.3852 1.1026 3.0844 2.1279 2.9374 1.0786 2.1103 1.4695 1.4376 2.0747 2.4362 1.7119 4.5008 1.4842 4.3366 1.4988 4.9336 1.3083 1.3172 1.3009 1.3098 1.3073 3.5573 1.3961 1.5455 2.6144 3.2411 11.3701 9.5389 8.1417 9.0676 10.0557 16.1477 17.5166 5.4133 5.4835 5.5270 5.9036 5.5331 6.1980 6.2008 6.2019 6.2596 6.2376 6.4232 6.4229 6.4217 6.4202 6.4628 6.5524 6.5530 6.6019 7.8463 3.2772 0.6912 0.6474 3.4847 0.6242 1.2437 1.7147 7.2488 2.7704 2.3217 0.7541 1.8983 2.8947 0.0801 0.2812 2.1734 4.3910 4.1314 3.3605 2.7385 1.4366 3.1533 0.1100 1.6840 5.3384 4.6646 2.9480 0.7631 3.5279 0.0066 6.5581 2.3960 5.5369 1.5835 28.3023 11.0756 29.4473 11.8948 11.7333 25.4454 0.1349 10.9174 2.0116 31.0738 10.8044 1.7390 0.3904 3.3011 1.6226 30.4488 41.9178 2.1521 0.6306 41.2952 55.2903 14.4663 134.7503 12.6427 53.8815 1.7485 20.3326 0.4430 1.8894 155.7458 89.9559 4.8378 78.8968 24.9625 9.8874 47.2627 3.6247 54.7628 21.1643 3.9541 722.8382 76.1999 186.1503 137.8714 11.9029 307.1970 43.8899 0.2448 33.3432 31.8253 4.5282 11.3296 108.2004 73.1932 19.8342 52.8566 28.1305 63.7161 5.5625 18.3008 27.4817 19.6070 27.4044 11.7809 100.6923 57.0644 84.6836 38.5381 428.6510 157.8176 40.5094 41.1914 14.2445 24.2722 138.0748 178.5576 44.5276 31.2314 0.6424 38.4424 0.8790 30.0637 5.3635 9.0620 34.3210 17.2886 8.6731 8.6060 5.3754 3.2096 14.8474 3.5155 0.1650 5.9659 16.8895 8 8 8 8 8 8 7 6 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 1 1 1 1 1 1 1 1 -0.05 0.01 -0.03 -0.01 -0.06 -0.01 0.09 -0.03 -0.08 0.02 0.07 0.07 -0.11 0.05 0.03 0.03 0.10 0.24 0.00 0.04 0.03 0.01 0.03 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.04 0.01 0.05 0.03 0.03 0.02 -0.03 0.04 -0.01 -0.06 -0.02 -0.02 -0.07 -0.02 -0.03 -0.02 0.02 0.06 0.08 -0.01 -0.03 0.01 0.01 -0.03 -0.09 -0.02 -0.05 -0.03 0.01 0.03 0.06 -0.03 -0.13 -0.08 -0.03 -0.16 -0.10 -0.09 0.04 0.01 0.09 0.02 0.07 -0.11 0.05 0.02 0.18 -0.03 -0.02 0.05 0.04 -0.02 -0.01 0.03 0.01 -0.04 -0.04 -0.09 -0.03 -0.05 -0.06 0.03 0.10 0.12 0.01 -0.06 -0.11 -0.04 -0.09 -0.08 0.02 0.05 0.10 -0.07 -0.10 -0.14 0.00 -0.19 -0.07 -0.06 -0.10 -0.11 -0.05 -0.22 -0.16 0.01 -0.19 -0.04 -0.11 0.03 -0.01 -0.14 0.06 0.04 -0.08 0.06 0.04 0.03 -0.01 -0.24 0.16 0.01 0.19 0.43 -0.14 -0.10 0.04 -0.01 0.06 0.00 0.02 -0.02 -0.02 0.01 -0.11 -0.01 -0.04 -0.07 0.07 -0.12 0.01 -0.14 0.09 0.29 -0.01 -0.03 -0.05 0.00 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 -0.01 0.01 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