Gaussian 09 GINC-KIMIK2072 CBGUSER 000185559 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.21769999999975 0 1 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26281.inp" -scrdir="/scratch/" chk=000185559.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185559 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 14 12 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 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 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 2 0 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 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 21 21 22 22 22 23 25 25 26 26 19 25 20 25 23 26 24 26 15 7 8 22 9 27 28 10 29 30 11 31 32 12 16 14 18 13 17 15 33 34 15 21 19 35 20 36 23 37 20 24 38 39 40 41 24 42 43 44 45 1.391 1.4653 1.3899 1.4659 1.3859 1.4682 1.3915 1.4639 1.2091 1.5004 1.4996 1.4928 1.5406 1.1137 1.1118 1.5126 1.1227 1.113 1.5043 1.1098 1.1167 1.4045 1.4227 1.3989 1.4239 1.5018 1.4236 1.5145 1.1218 1.111 1.5053 1.4184 1.3731 1.0865 1.3731 1.0863 1.3735 1.0859 1.4247 1.3731 1.0866 1.1016 1.1038 1.0996 1.4287 1.0979 1.0975 1.0978 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 20 23 24 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 12 9 9 14 10 10 13 12 12 12 15 15 33 11 11 15 5 5 13 10 10 19 12 12 20 11 11 23 1 1 16 2 2 17 14 14 24 6 6 6 39 39 40 3 3 18 4 4 21 1 1 1 2 2 42 3 3 3 4 4 44 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 25 26 26 8 22 22 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 16 16 14 18 18 13 17 17 15 33 34 33 34 34 15 21 21 13 14 14 19 35 35 20 36 36 23 37 37 16 20 20 17 19 19 24 38 38 39 40 41 40 41 41 18 24 24 21 23 23 2 42 43 42 43 43 4 44 45 44 45 45 105.8878 105.9317 106.1297 105.9391 111.4844 110.4418 110.7206 111.1579 107.7231 112.9048 109.1099 109.081 106.7014 111.636 108.6682 112.3875 107.5691 110.5673 105.704 112.4741 108.9118 110.2611 110.2684 110.0579 104.568 123.0787 115.7952 121.0506 121.5165 117.8157 120.6669 122.5413 121.0996 116.296 115.0001 107.7178 111.4868 108.707 108.2138 105.2388 120.062 122.4445 117.4902 124.475 121.8488 113.6762 117.1117 121.3948 121.4927 117.0441 121.4017 121.5527 116.6441 121.3893 121.9662 128.1863 109.9804 121.8332 128.1739 109.9703 121.855 116.1281 121.7546 122.1149 109.0141 108.8909 114.966 107.1333 108.5896 107.9694 127.944 109.8521 122.2037 128.1484 109.9477 121.9035 108.2196 107.904 107.8512 107.8553 107.8261 116.9148 108.1286 107.7384 107.7533 107.9744 108.0012 116.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 25 25 19 19 19 25 25 20 20 20 26 26 23 23 23 26 26 24 24 24 8 8 8 22 22 22 7 7 7 22 22 22 7 7 7 8 8 8 6 6 6 27 27 27 28 28 28 6 6 29 29 30 30 7 7 31 31 32 32 8 8 16 16 8 8 12 12 9 9 18 18 9 9 14 14 10 10 10 17 17 17 10 10 13 13 12 12 33 33 34 34 11 11 21 21 11 11 15 15 10 10 35 35 12 12 36 36 11 11 37 37 1 1 16 16 14 14 38 38 3 3 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 19 19 25 25 25 20 20 25 25 25 23 23 26 26 26 24 24 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 24 16 20 2 42 43 17 19 1 42 43 18 24 4 44 45 21 23 3 44 45 9 27 28 9 27 28 10 29 30 10 29 30 39 40 41 39 40 41 11 31 32 11 31 32 11 31 32 12 16 12 16 12 16 14 18 14 18 14 18 13 17 13 17 19 35 19 35 15 21 15 21 23 37 23 37 15 33 34 15 33 34 20 36 20 36 5 14 5 14 5 14 5 13 5 13 24 38 24 38 1 20 1 20 2 19 2 19 3 24 3 24 2 17 2 17 4 23 4 23 4 21 4 21 179.3078 -0.7281 1.0249 -115.4347 117.4223 -179.8326 0.4954 -0.9367 115.5544 -117.3503 -179.4495 0.4088 -0.5343 -116.9991 115.9698 -179.9765 -0.2094 0.4563 116.7678 -115.887 -68.6343 171.8787 54.3265 167.8278 48.3408 -69.2114 164.4152 45.9396 -70.6859 -72.2054 169.3191 52.6936 -63.5396 179.8924 58.6269 172.4814 55.9135 -65.3521 -71.2331 166.2184 52.0205 47.4232 -75.1253 170.6768 163.6341 41.0855 -73.1123 -51.5836 131.5504 67.546 -109.3199 -177.4902 5.6438 89.3481 -90.9891 -148.8711 30.7917 -34.019 145.6438 7.2056 -175.7916 -176.0883 0.9145 176.3103 -3.3744 -0.6244 179.6909 -2.153 178.5244 178.1937 -1.1289 -178.7623 1.0033 0.9035 -179.3309 -55.7362 65.6285 -179.3914 127.1264 -111.5089 3.4712 -0.5083 179.0466 176.6735 -3.7716 -26.469 153.5573 -147.2941 32.7322 98.9049 -81.0688 68.6844 -111.3411 -111.96 68.0145 0.5024 -178.9399 -178.8367 1.721 179.9319 -0.0284 -0.3837 179.656 -179.7828 -0.1458 0.663 -179.6999 179.7109 -0.1316 -0.0533 -179.8957 0.1514 -179.545 -179.8818 0.4218 -179.9692 0.2887 -0.5291 179.7288 -0.1301 179.6541 179.7378 -0.478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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= 15783 LenP2D= 49764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.03D-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 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00296 0.00338 0.00520 0.00672 0.00889 0.01094 0.01226 0.01275 0.01485 0.01560 0.01773 0.01837 0.01849 0.01939 0.01960 0.01984 0.02039 0.02056 0.02122 0.02133 0.02155 0.02164 0.02223 0.02236 0.02302 0.02716 0.03715 0.04188 0.05045 0.05329 0.05434 0.05564 0.06332 0.06454 0.06927 0.07064 0.07342 0.07396 0.07535 0.08583 0.08929 0.09487 0.09823 0.09877 0.10085 0.10283 0.11147 0.11507 0.11526 0.11763 0.11772 0.12939 0.14363 0.15542 0.15837 0.15976 0.15991 0.15998 0.16008 0.16097 0.16127 0.17466 0.18825 0.21166 0.22134 0.22773 0.23158 0.23370 0.23536 0.23648 0.24002 0.24177 0.24579 0.24830 0.24865 0.24939 0.25237 0.26187 0.27119 0.28400 0.29107 0.30740 0.31243 0.31439 0.31637 0.31738 0.31949 0.32192 0.32241 0.32420 0.32465 0.32573 0.32749 0.33035 0.33244 0.33402 0.33505 0.33671 0.33731 0.33767 0.33858 0.33922 0.33954 0.34016 0.35055 0.35222 0.35235 0.35280 0.35312 0.35412 0.35780 0.38068 0.38718 0.39883 0.39994 0.40295 0.41764 0.43815 0.44460 0.44624 0.44760 0.46460 0.46730 0.48568 0.48705 0.49720 0.50629 0.85137 RFO step: Lambda=-9.01890668D-09. 1 2 0.00047102 0.00000037 0.00000113 0.00000109 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 R47 R48 R49 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.68544 2.81055 2.68480 2.81072 2.68105 2.81316 2.68716 2.80837 2.40440 2.80872 2.79583 2.79448 2.94998 2.08898 2.10509 2.88819 2.09463 2.11011 2.86814 2.08979 2.08375 2.70168 2.69741 2.69957 2.69047 2.88475 2.69744 2.89818 2.09124 2.09842 2.84849 2.69779 2.63201 2.06758 2.63270 2.06704 2.63927 2.06696 2.65905 2.63343 2.06589 2.08644 2.08401 2.10766 2.66331 2.09188 2.07951 2.07968 2.09149 1.82521 1.82578 1.82901 1.82851 1.98013 1.97969 1.99627 1.98909 1.88488 1.92939 1.88881 1.89845 1.86907 2.00063 1.86467 1.93520 1.88522 1.89955 1.87360 1.93083 1.87658 1.91614 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0.00001 -0.00001 0.00000 -0.00016 -0.00019 0.00031 0.00034 0.00032 0.00019 0.00019 -0.00030 -0.00034 -0.00032 -0.00019 -0.00021 0.00035 0.00033 0.00035 0.00022 0.00023 -0.00036 -0.00034 -0.00034 0.00000 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 0.00012 0.00011 0.00011 0.00014 0.00013 0.00013 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00006 0.00006 0.00004 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00003 0.00002 -0.00002 0.00003 0.00012 0.00005 0.00007 0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00012 0.00021 0.00017 0.00012 0.00022 0.00017 0.00010 0.00000 0.00010 0.00000 -0.00013 -0.00021 -0.00017 -0.00025 -0.00017 -0.00025 -0.00010 -0.00002 -0.00003 0.00005 -0.00003 0.00004 -0.00009 -0.00003 0.00003 0.00007 -0.00002 0.00002 -0.00006 -0.00006 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00005 -0.00005 -0.00006 -0.00006 0.00017 0.00015 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00012 -0.00002 0.00001 -0.00004 -0.00004 -0.00003 -0.00018 -0.00023 0.00037 0.00041 0.00039 0.00017 0.00023 -0.00037 -0.00040 -0.00039 -0.00086 -0.00112 0.00182 0.00181 0.00185 0.00090 0.00117 -0.00184 -0.00181 -0.00190 -0.00002 -0.00006 -0.00004 -0.00005 -0.00008 -0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00014 0.00013 0.00013 -0.00015 -0.00010 -0.00016 -0.00011 -0.00016 -0.00011 0.00005 0.00006 0.00006 0.00007 0.00005 0.00005 0.00003 0.00002 -0.00002 -0.00003 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 0.00004 0.00004 0.00004 0.00005 0.00004 0.00006 0.00000 0.00005 0.00000 -0.00006 -0.00017 -0.00006 -0.00016 -0.00005 -0.00015 -0.00002 0.00008 -0.00006 0.00004 0.00001 0.00005 0.00005 0.00009 -0.00003 0.00003 -0.00007 -0.00001 0.00002 -0.00004 0.00007 0.00001 -0.00024 0.00005 -0.00024 0.00005 0.00000 0.00005 -0.00005 0.00000 0.00028 -0.00001 0.00024 -0.00006 -0.00003 0.00022 -0.00027 -0.00002 2.68549 2.81052 2.68485 2.81070 2.68102 2.81313 2.68712 2.80843 2.40444 2.80872 2.79581 2.79447 2.94996 2.08899 2.10509 2.88819 2.09464 2.11011 2.86814 2.08979 2.08375 2.70168 2.69740 2.69959 2.69046 2.88474 2.69744 2.89818 2.09124 2.09842 2.84849 2.69779 2.63200 2.06758 2.63270 2.06704 2.63927 2.06696 2.65906 2.63343 2.06589 2.08644 2.08401 2.10766 2.66329 2.09189 2.07950 2.07973 2.09144 1.82515 1.82572 1.82918 1.82866 1.98010 1.97969 1.99631 1.98907 1.88487 1.92937 1.88885 1.89845 1.86907 2.00065 1.86465 1.93520 1.88523 1.89955 1.87360 1.93084 1.87659 1.91614 1.92573 1.92981 1.88340 2.15981 2.02489 2.09644 2.09124 2.09271 2.09413 2.15246 2.09192 2.03764 2.00472 1.92430 1.89175 1.89766 1.88325 1.85601 2.09496 2.11162 2.07532 2.10023 2.11104 2.06155 2.07014 2.10488 2.10815 2.07183 2.10418 2.10716 2.06005 2.11091 2.11223 2.23718 1.92777 2.11758 2.23683 1.92739 2.11835 2.05204 2.12175 2.10911 1.91266 1.91693 1.96587 1.89548 1.89154 1.87982 2.22965 1.92753 2.12521 2.23415 1.92601 2.12263 1.87713 1.90194 1.90279 1.90187 1.90260 1.97506 1.87661 1.90173 1.90052 1.90326 1.90465 1.97461 3.01558 -0.16480 0.26173 -1.79751 2.32231 -3.01684 0.16260 -0.26101 1.79829 -2.32170 -3.03103 0.15299 -0.24554 -2.30603 1.81596 3.01638 -0.15516 0.24606 2.30556 -1.81276 -1.55362 2.63030 0.59082 2.41324 0.31398 -1.72550 2.95366 0.86595 -1.17036 -1.02125 -3.10896 1.13792 -1.04597 -3.12689 1.06112 2.92875 0.84783 -1.24735 -1.05907 3.12018 1.07554 1.03796 -1.06598 -3.11061 3.06289 0.95895 -1.08569 -0.71594 2.49458 1.36026 -1.71241 -2.89402 0.31651 1.17467 -1.85861 -3.03413 0.21578 -0.95193 2.29798 0.13436 -3.06082 -3.07885 0.00916 3.05931 -0.07645 -0.01603 3.13139 0.18517 -3.01157 -3.06483 0.02162 3.04348 -0.09459 0.01038 -3.12769 -0.70266 1.44833 -2.80988 2.49098 -1.64122 0.38375 0.00271 3.13764 3.09417 -0.05409 -0.64679 2.64756 -2.81194 0.48240 1.46510 -1.52374 0.83134 -2.46400 -2.25625 0.73160 -0.03597 3.13089 3.05109 -0.06523 3.11035 0.01130 -0.03708 -3.13613 -3.10774 -0.00768 0.04053 3.14059 -3.12252 -0.02770 0.01555 3.11037 0.00144 -3.10530 3.10735 0.00060 3.12770 0.01908 -0.03897 3.13559 0.00125 3.11514 -3.10088 0.01301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003545 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.864037e-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 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 21 21 22 22 22 23 25 25 26 26 19 25 20 25 23 26 24 26 15 7 8 22 9 27 28 10 29 30 11 31 32 12 16 14 18 13 17 15 33 34 15 21 19 35 20 36 23 37 20 24 38 39 40 41 24 42 43 44 45 1.4211 1.4873 1.4207 1.4874 1.4187 1.4887 1.422 1.4861 1.2724 1.4863 1.4795 1.4788 1.5611 1.1054 1.114 1.5284 1.1084 1.1166 1.5178 1.1059 1.1027 1.4297 1.4274 1.4286 1.4237 1.5265 1.4274 1.5337 1.1066 1.1104 1.5074 1.4276 1.3928 1.0941 1.3932 1.0938 1.3966 1.0938 1.4071 1.3936 1.0932 1.1041 1.1028 1.1153 1.4094 1.107 1.1004 1.1005 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 20 23 24 7 7 8 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 12 9 9 14 10 10 13 12 12 12 15 15 33 11 11 15 5 5 13 10 10 19 12 12 20 11 11 23 1 1 16 2 2 17 14 14 24 6 6 6 39 39 40 3 3 18 4 4 21 1 1 1 2 2 42 3 3 3 4 4 44 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 25 26 26 8 22 22 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 16 16 14 18 18 13 17 17 15 33 34 33 34 34 15 21 21 13 14 14 19 35 35 20 36 36 23 37 37 16 20 20 17 19 19 24 38 38 39 40 41 40 41 41 18 24 24 21 23 23 2 42 43 42 43 43 4 44 45 44 45 45 104.5767 104.6093 104.7946 104.7658 113.4528 113.4282 114.3781 113.9666 107.9958 110.5458 108.2207 108.7729 107.0899 114.6278 106.8377 110.879 108.0154 108.8365 107.3495 110.6284 107.5203 109.7865 110.3362 110.571 107.9109 123.7481 116.0173 120.1172 119.8169 119.9059 119.9852 123.3261 119.8583 116.7489 114.8603 110.2559 108.3887 108.7273 107.9036 106.3415 120.0305 120.9874 118.9081 120.3348 120.9521 118.1182 118.6102 120.6011 120.7879 118.7069 120.5609 120.7311 118.0315 120.9458 121.0223 128.1806 110.4537 121.3286 128.1606 110.4315 121.3726 117.5725 121.5672 120.8443 109.5873 109.8319 112.6358 108.603 108.3777 107.7058 127.752 110.4369 121.7656 128.0102 110.3486 121.6185 107.5508 108.9745 109.0214 108.9707 109.0106 113.1614 107.5148 108.9618 108.8913 109.0507 109.1306 113.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 25 25 19 19 19 25 25 20 20 20 26 26 23 23 23 26 26 24 24 24 8 8 8 22 22 22 7 7 7 22 22 22 7 7 7 8 8 8 6 6 6 27 27 27 28 28 28 6 6 29 29 30 30 7 7 31 31 32 32 8 8 16 16 8 8 12 12 9 9 18 18 9 9 14 14 10 10 10 17 17 17 10 10 13 13 12 12 33 33 34 34 11 11 21 21 11 11 15 15 10 10 35 35 12 12 36 36 11 11 37 37 1 1 16 16 14 14 38 38 3 3 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 19 19 25 25 25 20 20 25 25 25 23 23 26 26 26 24 24 26 26 26 7 7 7 7 7 7 8 8 8 8 8 8 22 22 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 18 18 18 18 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 15 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 24 24 24 16 20 2 42 43 17 19 1 42 43 18 24 4 44 45 21 23 3 44 45 9 27 28 9 27 28 10 29 30 10 29 30 39 40 41 39 40 41 11 31 32 11 31 32 11 31 32 12 16 12 16 12 16 14 18 14 18 14 18 13 17 13 17 19 35 19 35 15 21 15 21 23 37 23 37 15 33 34 15 33 34 20 36 20 36 5 14 5 14 5 14 5 13 5 13 24 38 24 38 1 20 1 20 2 19 2 19 3 24 3 24 2 17 2 17 4 23 4 23 4 21 4 172.79 -9.4288 14.9748 -103.0135 133.0359 -172.862 9.3032 -14.9332 103.0576 -133.0012 -173.6162 8.83 -14.1726 -132.2291 103.9406 172.7743 -8.9568 14.2037 132.2026 -103.7547 -89.0147 150.7083 33.8539 138.2712 17.9942 -98.8601 169.2286 49.6119 -67.0606 -58.5171 -178.1338 65.1937 -59.9269 -179.1547 60.8006 167.807 48.5792 -71.4655 -60.6864 178.7671 61.6182 59.4643 -61.0822 -178.2311 175.4825 54.936 -62.2128 -41.0114 142.935 77.9462 -98.1075 -165.8056 18.1408 67.3003 -106.4939 -173.8464 12.3594 -54.5443 131.6615 7.6962 -175.3737 -176.404 0.5261 175.2893 -4.3787 -0.9174 179.4145 10.61 -172.5518 -175.6007 1.2375 174.3816 -5.4168 0.598 -179.2004 -40.261 82.9807 -160.9965 142.7204 -94.038 21.9848 0.1522 179.7734 177.2799 -3.0989 -37.0544 151.7037 -161.109 27.6491 83.9471 -87.2948 47.6334 -141.1812 -129.2703 41.9151 -2.0615 179.3839 174.8116 -3.7431 178.212 0.6459 -2.1206 -179.6867 -178.0612 -0.4376 2.3183 179.9418 -178.8939 -1.5902 0.9043 178.208 0.0824 -177.9237 178.0407 0.0345 179.1877 1.0938 -2.2466 179.6595 0.0734 178.4717 -177.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.21769999999975 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374691 0.000000 11.819960 11.294165 0.000000 11.117678 10.151086 2.374041 0.000000 6.389748 6.090909 6.374892 5.807569 0.000000 6.035632 6.458333 6.395751 6.602211 3.571780 0.000000 7.368294 7.881137 5.711164 6.417844 3.976892 1.500367 0.000000 4.969965 5.651786 7.490122 7.511604 3.135541 1.499596 2.479509 0.000000 7.942752 8.226927 4.982125 5.650374 3.165889 2.508622 1.540609 3.056149 0.000000 3.724292 4.147154 8.203496 7.801350 3.252704 2.491871 3.808300 1.512601 4.276572 0.000000 8.474071 8.343042 3.714741 4.148733 3.115344 3.114350 2.531427 3.902201 1.504276 4.770114 0.000000 4.147829 3.723321 7.752599 6.978894 2.906242 3.051214 4.372308 2.565037 4.586459 1.404461 4.633844 0.000000 5.642954 4.966538 6.348357 5.477774 2.414224 2.932767 3.984436 3.042028 3.928238 2.548941 3.540006 1.501813 0.000000 7.892054 7.423346 4.123001 3.710860 2.376682 3.345936 3.374570 3.921574 2.533726 4.349118 1.398887 3.833527 2.527942 0.000000 6.517377 6.057980 5.626002 4.980442 1.209082 3.016753 3.547543 3.055666 2.939774 3.138530 2.516452 2.543914 1.514466 1.505306 0.000000 2.486320 3.605312 9.611632 9.207899 4.439392 3.627587 4.898597 2.486919 5.496454 1.422660 6.142033 2.461232 3.853149 5.762871 4.501217 0.000000 3.606617 2.485214 8.814427 7.741434 3.907209 4.421007 5.785070 3.868736 5.984329 2.462624 5.923981 1.423574 2.485208 4.955970 3.648869 2.873642 0.000000 9.823327 9.646340 2.479487 3.612055 4.464082 4.202131 3.358412 5.192845 2.507824 6.111808 1.423868 5.943584 4.745805 2.452782 3.831015 7.480316 7.198167 0.000000 1.391004 2.305223 10.432046 9.750283 5.093804 4.765603 6.124619 3.741178 6.642291 2.385323 7.103963 2.772920 4.272819 6.505199 5.146991 1.373079 2.445452 8.451306 0.000000 2.306294 1.389864 10.077083 9.096435 4.870876 5.087580 6.496913 4.283512 6.847602 2.773444 7.011173 2.385294 3.736015 6.166268 4.799746 2.445144 1.373136 8.328822 1.424699 0.000000 8.754167 7.937478 3.603794 2.486386 3.381391 4.554717 4.642379 5.213235 3.850537 5.416011 2.469389 4.614313 3.140591 1.418442 2.499823 6.818127 5.479453 2.886326 7.379119 6.803271 0.000000 6.000609 6.586418 7.186471 7.450424 4.964265 1.492826 2.458485 2.461997 3.820370 3.067781 4.349066 3.702135 3.815886 4.588859 4.314092 3.829363 4.852419 5.204176 4.882659 5.316206 5.618045 0.000000 10.484446 10.011124 1.385868 2.309512 5.013340 5.148400 4.554236 6.163097 3.749681 6.856897 2.380716 6.425264 5.046751 2.753468 4.258573 8.268731 7.527084 1.373466 9.094981 8.769845 2.449491 6.070146 0.000000 10.007819 9.241567 2.303585 1.391500 4.576096 5.298598 5.085133 6.174748 4.278230 6.564328 2.774116 5.863184 4.385766 2.369135 3.739246 7.983571 6.776099 2.453364 8.623999 8.095404 1.373099 6.254545 1.428675 0.000000 1.465340 1.465863 12.337424 11.368383 6.931557 6.976186 8.374782 6.013654 8.848335 4.605042 9.181045 4.604982 6.008350 8.409137 7.011418 3.628760 3.628996 10.519486 2.279933 2.280119 9.080323 6.970692 11.024617 10.375223 0.000000 12.210779 11.402839 1.468198 1.463887 6.808394 7.210775 6.763740 8.254869 6.022332 8.746715 4.602333 8.075492 6.593404 4.586711 6.009231 10.164913 8.958492 3.630167 10.829067 10.287548 3.628461 7.985409 2.281837 2.279916 12.564078 0.000000 8.127988 8.536465 5.188723 6.113891 4.781025 2.123400 1.113720 3.421851 2.176533 4.606374 2.685495 5.020614 4.450512 3.642073 4.144433 5.712098 6.391556 3.077115 6.882163 7.173018 4.693810 2.585081 4.193168 4.882324 9.086153 6.291363 0.000000 7.517138 8.340398 6.561576 7.446863 4.653752 2.187584 1.111760 2.736962 2.174701 4.208877 3.461870 5.042689 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4.750980 5.321560 3.482983 4.311610 2.795471 2.206186 2.756987 6.674300 5.012736 3.968399 7.102336 6.393378 1.093224 4.884549 3.438910 2.167787 8.681194 4.207462 5.324013 6.225035 5.471081 6.458713 5.624195 4.967014 2.613802 2.527243 7.509920 4.703682 5.061870 0.000000 7.234283 7.359232 5.871942 5.684569 4.657810 2.121440 2.733705 3.418743 3.803258 3.962905 3.666557 4.092891 3.607560 3.501937 3.697214 5.047241 5.257167 4.355735 5.990949 6.079168 4.055527 1.104095 4.799436 4.663797 8.069222 6.467876 2.343891 3.541798 4.197312 3.842645 4.521229 4.498120 2.856866 4.559940 5.387754 5.734594 4.916821 4.458926 0.000000 5.493251 5.675271 7.323443 6.757509 4.422599 2.123561 3.426060 2.666769 4.573173 2.608916 4.641765 2.826334 2.977403 4.113176 3.613760 3.487430 3.817777 5.662145 4.294559 4.430739 4.750736 1.102810 6.121803 5.725202 6.317782 7.768096 3.541635 3.988301 3.675072 3.065154 5.473187 4.900169 2.422081 3.960026 3.947941 4.458303 6.320601 4.836783 1.792225 0.000000 6.421419 7.112061 7.432507 7.428146 5.153336 2.168013 2.791908 2.887489 4.284097 3.574417 4.737790 4.278800 4.409791 4.749112 4.531714 4.256746 5.407234 5.598427 5.357547 5.846327 5.598573 1.115325 6.319630 6.315236 7.501430 8.166331 2.630312 3.033993 3.856171 2.768262 4.904597 4.799719 3.931319 5.481076 4.269039 6.155752 5.966808 5.982170 1.799851 1.791171 0.000000 2.123211 2.123239 13.109617 11.949789 7.260932 7.705898 8.988529 6.533621 9.555279 5.175594 9.889601 5.179399 6.575505 8.974361 7.509883 4.189486 4.190742 11.272209 2.914992 2.915624 9.600322 7.929395 11.740301 10.987114 1.106975 13.252762 9.783117 9.043593 6.754575 6.687509 10.536271 8.978267 7.187221 6.619606 4.669577 4.668793 12.036361 9.136698 8.819209 7.113746 8.265479 0.000000 2.118910 2.118850 13.386425 12.157043 8.053327 7.900432 9.277170 6.897570 10.070650 5.494681 10.341680 5.496026 6.889581 9.400442 8.040744 4.455811 4.455707 11.667719 3.127708 3.127613 9.924783 7.777299 12.065264 11.273160 1.100430 13.491115 9.912673 9.371800 7.388525 6.957805 11.067394 9.672071 7.239818 7.007215 4.907495 4.906268 12.445810 9.421472 8.623627 6.840846 8.004438 1.842442 0.000000 13.006307 12.197812 2.119419 2.118345 7.816364 7.743059 7.496989 9.055349 6.890268 9.529701 5.484344 8.867389 7.391816 5.479619 6.894117 10.928397 9.755624 4.451579 11.615000 11.088590 4.453130 7.758978 3.124355 3.125492 13.379480 1.100518 7.011260 8.521530 9.129734 9.881646 7.057506 7.619862 6.852631 7.400955 11.541774 9.509191 4.899253 4.904310 6.804134 8.181209 8.532807 13.927542 14.044224 0.000000 12.981323 12.119758 2.123191 2.124046 7.241197 7.844263 7.548826 8.996926 6.609652 9.472023 5.182305 8.764516 7.255504 5.170425 6.536939 10.897041 9.644283 4.204801 11.568906 11.007271 4.199699 8.186090 2.924236 2.925309 13.303535 1.106766 7.297377 8.544345 8.855973 9.906805 6.763883 7.133943 6.981277 7.138950 11.537461 9.364937 4.688661 4.674494 7.386482 8.606775 9.053424 13.716820 14.069427 1.842099 0.000000 0.5381139 0.0967768 0.0876112 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= 284 284 284 284 284 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= 15716 LenP2D= 49649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.22D-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= 281 281 282 283 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.41879836899 -1202.44364634601 -0.024847977024 -1202.69091983947 -0.247273493458 -1202.74579370323 -0.054873863766 -1202.77434625073 -0.028552547496 -1202.77733756645 -0.002991315718 -1202.77773306247 -0.000395496023 -1202.77776832487 -0.000035262398 -1202.77777569477 -0.000007369903 -1202.77783120300 -0.000055508226 -1202.77783971313 -0.000008510138 -1202.77783735703 0.000002356103 -1202.77784016092 -0.000002803890 -1202.77784018163 -0.000000020707 -1202.77784018325 -0.000000001621 -1202.77784018338 -0.000000000125 -1202.77784018341 -0.000000000039 -1202.77784018 17 1.198258240942e+03 -7.432238870491e+03 2.719326592197e+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. 3.17368182e-01 -4.62354130e-01 -1.07147856e+00 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 7 6 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 -0.012162354 -0.011342141 0.001335495 -0.004296700 0.016289433 -0.002937703 0.015620731 -0.009160847 -0.003391507 0.000543951 0.015705495 -0.002125738 -0.029192791 -0.009766008 0.070416950 -0.001410572 -0.019998946 0.004207050 0.000057587 0.005102515 -0.004939901 0.013096026 0.005213764 0.006410291 -0.004887169 -0.006052322 0.012277214 -0.005800800 -0.015538401 0.003609328 0.007674988 -0.010637855 0.006483102 0.000595501 0.016650475 -0.001884939 0.002279334 -0.000448540 -0.019727680 -0.005425714 0.007737640 0.001423121 0.032527847 0.008945912 -0.063055811 0.005766514 -0.001295032 0.000639999 0.005972946 -0.003322270 0.000470628 -0.007147517 -0.002323593 0.002047314 0.007027931 0.018310419 -0.002677920 -0.004619216 -0.019282871 0.003110761 -0.006495079 0.000158947 -0.000785375 0.003227282 0.017853131 -0.000521398 -0.011017063 0.017825752 -0.000333760 0.006413392 -0.017841618 0.000774648 -0.006457015 0.002025450 -0.000291782 0.006448798 0.001807236 -0.001806038 -0.002960044 0.000770842 0.002772619 -0.004458752 -0.003401225 0.000435044 -0.004340430 -0.003310367 -0.010638611 -0.001236875 -0.001927657 -0.002875908 0.000224822 0.000909770 -0.003467709 0.006149018 -0.003403941 -0.006023444 0.001257025 0.004170839 0.011347903 -0.001900006 0.000439261 0.002593715 -0.000840962 -0.004302364 0.000647506 0.001584565 0.003870644 -0.000798789 0.002151572 -0.004423283 0.000588505 -0.001255484 0.004232003 -0.000512568 0.002169529 -0.001049237 -0.001148945 -0.000874996 -0.000251680 0.000216383 -0.002242857 -0.009658272 0.003548916 -0.007591384 0.002148422 -0.000947616 -0.007709758 0.002414963 0.000267625 0.006995646 0.003229606 -0.001573463 0.006538531 0.002925951 -0.003157507 0.070416950 0.011382297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.80164174910 -1202.80166482133 -0.000023072225 -1202.80166481207 0.000000009251 -1202.80166499043 -0.000000178358 -1202.80166510874 -0.000000118302 -1202.80166512234 -0.000000013601 -1202.80166512289 -0.000000000550 -1202.80166512302 -0.000000000132 -1202.80166512307 -0.000000000054 -1202.80166512 9 1.197182112109e+03 -7.411245106953e+03 2.709562280392e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813748 -18.812270 -18.809165 -18.809145 -18.732492 -14.012969 -10.019851 -10.016369 -9.978785 -9.972123 -9.970812 -9.966793 -9.966467 -9.932050 -9.927928 -9.921226 -9.920549 -9.920005 -9.918598 -9.918228 -9.915735 -9.915037 -9.912347 -9.911549 -9.905253 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85925 0.95397 0.91158 1.00673 1.06337 1.33343 0.24877 0.28312 0.47433 1.13242 0.85924 0.95414 0.91116 0.94222 1.14480 1.31642 0.16786 0.37480 0.46319 1.13242 0.85924 0.95425 0.91162 1.06686 1.05354 1.28304 0.30380 0.26300 0.43712 1.13242 0.85925 0.95402 0.91106 0.95243 1.17547 1.27591 0.16941 0.39562 0.44062 1.13251 0.85915 0.96981 0.88514 1.28793 1.03517 1.05284 0.41186 0.36586 0.24005 1.15937 0.83094 0.82622 0.73818 0.95252 1.14217 0.91630 0.12675 0.36897 0.04936 1.17436 0.81416 0.73438 0.62737 0.85473 0.85290 0.91179 0.09675 0.15088 0.13986 1.17429 0.81404 0.72678 0.71266 0.82387 0.90380 0.92047 0.10554 0.19797 0.19115 1.17423 0.81412 0.71887 0.70542 0.90173 0.88065 0.90317 0.21201 0.15221 0.15761 1.17436 0.81384 0.74873 0.43521 0.89878 0.89571 0.79028 -0.11008 -0.23981 0.21837 1.17439 0.81383 0.75139 0.43407 0.89751 0.89164 0.78799 -0.13680 -0.15188 0.13723 1.17437 0.81384 0.74789 0.43450 0.88945 0.89973 0.78934 -0.12423 -0.26445 0.18324 1.17422 0.81400 0.72033 0.73526 0.87346 0.91460 0.91073 0.13501 0.20116 0.19914 1.17433 0.81380 0.74976 0.47067 0.89680 0.89283 0.81784 -0.07869 -0.20299 0.15990 1.17466 0.81359 0.78618 0.40941 0.90535 0.70349 0.83039 0.06176 0.16917 0.02543 1.17430 0.81403 0.74317 0.56710 0.90732 0.93248 0.80413 0.15670 0.23189 0.25724 1.17430 0.81403 0.74358 0.56910 0.89669 0.94113 0.80587 0.14967 0.22589 0.25601 1.17431 0.81404 0.74392 0.56493 0.91449 0.90979 0.81760 0.16157 0.22161 0.25670 1.17437 0.81389 0.76886 0.33259 0.75992 0.95066 0.85730 -0.02335 -0.01288 0.20199 1.17437 0.81389 0.76923 0.32908 0.86820 0.84917 0.85003 -0.05201 0.01296 0.20831 1.17428 0.81402 0.74242 0.57541 0.89951 0.92547 0.82055 0.08692 0.20783 0.25189 1.17428 0.81432 0.73313 0.70583 0.95480 0.94388 0.78246 0.23139 0.22880 0.08157 1.17438 0.81389 0.77088 0.32899 0.75120 0.95115 0.86072 0.00685 0.02129 0.14255 1.17436 0.81387 0.76655 0.34355 0.91663 0.82082 0.83008 -0.04851 0.03991 0.17407 1.17462 0.81398 0.77693 0.61851 0.82586 0.65384 1.01212 0.06571 0.05443 0.20834 1.17462 0.81398 0.77697 0.61942 0.78437 0.70608 1.00139 0.05885 0.06716 0.20250 0.51619 0.26110 0.51394 0.27430 0.50690 0.21069 0.51430 0.27178 0.51439 0.26967 0.50694 0.21871 0.51083 0.24078 0.50852 0.26255 0.51216 0.22932 0.51255 0.22883 0.51195 0.22707 0.51292 0.22224 0.51278 0.25095 0.51222 0.23719 0.50978 0.27820 0.51422 0.25413 0.51493 0.24537 0.51479 0.24472 0.51412 0.25292 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 N C 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 -0.266984 -0.266248 -0.264902 -0.266194 -0.240312 -0.110785 -0.357179 -0.570565 -0.620015 0.374614 0.400637 0.456329 -0.677893 0.305754 0.120565 -0.588349 -0.576280 -0.578953 0.176652 0.176768 -0.498318 -0.650459 0.178108 0.168656 -0.204342 -0.205348 0.222716 0.211760 0.282406 0.213921 0.215939 0.274349 0.248388 0.228929 0.258519 0.258625 0.260972 0.264833 0.236268 0.250589 0.212022 0.231652 0.239698 0.240487 0.232968 0.00000 2.56622568e-01 -5.41349496e-01 -9.35941299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6523 -1.3760 -2.3789 2.8245 -131.8366 -140.6514 -157.5803 0.6917 -3.0804 -1.1260 11.5195 2.7047 -14.2242 0.6917 -3.0804 -1.1260 -12.0940 10.9298 8.6125 21.7820 103.6536 4.4018 8.0109 9.0237 21.1093 -9.5349 -10619.8625 -2031.8488 -759.2205 160.7188 -146.1877 124.1515 135.9665 25.7218 133.3599 -2394.0217 -2153.4599 -467.8323 3.7333 25.9600 33.9866 0 -1202.8016651 6.178E-9 7.531E-6 8.5644518,2.0108727,-10.5753245,0.5142478,-2.2901766,-0.8371312 C01 [X(C20H19N1O5)] 0.2566226 -0.5413495 -0.9359413 @ -0.000026495 0.000001665 -0.000001102 -0.000019175 0.000019621 -0.000000223 0.000024917 0.000001416 0.000010887 0.000013402 0.000020771 0.000009370 -0.000009814 -0.000005344 0.000021164 -0.000000071 0.000010290 -0.000012370 0.000009830 -0.000010251 0.000008117 -0.000004937 0.000002189 0.000000474 -0.000005105 -0.000007447 -0.000013239 -0.000007593 -0.000005289 -0.000001680 0.000000470 -0.000000720 -0.000004349 0.000002803 0.000000293 -0.000000025 0.000001218 -0.000006704 0.000013557 0.000001579 0.000000134 0.000004453 0.000006333 0.000012563 -0.000025801 0.000004212 0.000006545 -0.000001668 0.000003235 -0.000000804 0.000001811 -0.000002592 -0.000003481 -0.000002586 0.000014016 0.000001456 0.000003296 0.000014736 -0.000002542 0.000006524 -0.000000325 -0.000005815 0.000001149 0.000002009 -0.000002046 -0.000000232 -0.000011435 -0.000009427 -0.000001093 -0.000008784 -0.000008889 0.000002589 0.000013109 -0.000000418 -0.000001359 -0.000010475 -0.000010808 0.000000018 -0.000005417 0.000000243 -0.000007919 -0.000003205 0.000000067 -0.000007479 0.000000822 -0.000002339 -0.000001691 0.000000136 0.000001228 -0.000003218 -0.000001442 -0.000003778 -0.000001860 0.000000883 -0.000004732 -0.000002556 -0.000002272 0.000005006 -0.000000564 0.000003069 0.000001867 0.000006143 -0.000001250 0.000001911 -0.000002474 0.000001490 0.000002684 0.000005134 -0.000000784 -0.000004218 -0.000003087 0.000001659 0.000000041 0.000003676 -0.000001435 0.000003222 -0.000001449 -0.000000591 0.000003139 -0.000002587 -0.000002862 0.000004938 -0.000003470 0.000007333 0.000001402 0.000006053 0.000003801 0.000005004 0.000003471 -0.000003112 -0.000005234 -0.000004001 -0.000001889 -0.000007411 0.000000197 334.21769999999975 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000185559 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27429.inp" -scrdir="/scratch/" chk=000185559-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 000185559 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 14 12 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 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 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 2 0 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| 0.000399 0.000084 0.042138 0.011170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.619156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2301.6990477648 298 700 298 93 93 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 0 334.21769999999975 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399666 0.000000 12.090814 11.585893 0.000000 11.168361 10.240594 2.399227 0.000000 6.515415 6.331474 6.439610 6.002512 0.000000 6.201473 6.601107 6.403315 6.334107 3.024002 0.000000 7.474462 8.017538 5.875883 6.362362 3.512523 1.486312 0.000000 5.037059 5.733188 7.684763 7.498201 2.890155 1.479488 2.479591 0.000000 8.299333 8.607729 5.068049 5.725718 2.983656 2.555585 1.561064 3.339227 0.000000 3.787721 4.214918 8.407599 7.786484 3.165123 2.531673 3.852843 1.528366 4.584016 0.000000 8.775019 8.681206 3.777179 4.215182 3.029323 3.043135 2.531787 4.088170 1.517756 5.000562 0.000000 4.218440 3.788482 7.971094 6.983596 2.939035 3.073706 4.455068 2.609142 4.911677 1.429666 4.901908 0.000000 5.736536 5.044612 6.563230 5.470105 2.437631 2.919581 4.105605 3.122111 4.256440 2.602380 3.826185 1.526546 0.000000 8.020108 7.611571 4.198849 3.778490 2.421536 2.964221 3.160796 3.881642 2.549613 4.365922 1.428551 3.905980 2.608302 0.000000 6.635936 6.254580 5.701995 5.053230 1.272356 2.543945 3.249230 2.916567 2.947608 3.093354 2.543266 2.578942 1.533652 1.507356 0.000000 2.531062 3.640945 9.818513 9.188411 4.394962 3.726397 4.950424 2.507446 5.800898 1.427409 6.370991 2.475760 3.899077 5.790441 4.487824 0.000000 3.642083 2.530876 9.065245 7.796574 4.064706 4.469935 5.876089 3.901297 6.314362 2.472545 6.217080 1.427426 2.515824 5.092912 3.781686 2.856575 0.000000 10.142337 9.984566 2.527799 3.649105 4.384654 4.245999 3.520841 5.424510 2.546633 6.363923 1.423736 6.212685 5.019744 2.469971 3.848489 7.736601 7.489039 0.000000 1.421072 2.322542 10.677950 9.774752 5.167228 4.897410 6.216372 3.791157 6.981380 2.425154 7.381859 2.811815 4.336008 6.600323 5.222788 1.392799 2.441717 8.746015 0.000000 2.323130 1.420738 10.344497 9.159600 5.031927 5.194673 6.601315 4.332531 7.197252 2.808431 7.316703 2.426698 3.798410 6.310452 4.939444 2.440871 1.393166 8.639020 1.407111 0.000000 8.782929 8.029632 3.643465 2.530727 3.551335 4.120300 4.419038 5.100030 3.865750 5.331499 2.485724 4.568558 3.066531 1.427612 2.527983 6.744374 5.515266 2.875246 7.371251 6.849095 0.000000 6.264927 6.620197 6.705807 6.489739 4.287434 1.478776 2.478645 2.486311 3.755027 3.037290 3.957592 3.452897 3.358865 3.751505 3.522924 4.022360 4.650115 4.906217 5.049152 5.307994 4.550850 0.000000 10.723017 10.275289 1.418749 2.324245 5.038980 5.085893 4.646905 6.314595 3.811376 7.024242 2.417975 6.612221 5.233649 2.794087 4.298971 8.439059 7.748186 1.396642 9.307528 9.006562 2.446958 5.521635 0.000000 10.116307 9.396727 2.322828 1.421985 4.708471 5.032623 5.007054 6.179169 4.321551 6.588045 2.808505 5.917834 4.432140 2.412835 3.789598 8.009282 6.887724 2.451408 8.703059 8.216468 1.393550 5.366279 1.409364 0.000000 1.487278 1.487367 12.628246 11.454657 7.072041 7.151817 8.500685 6.079994 9.196545 4.667425 9.489594 4.669934 6.092554 8.561613 7.152838 3.667907 3.668547 10.843795 2.301151 2.301466 9.148146 7.198511 11.280082 10.516532 0.000000 12.391804 11.603149 1.488659 1.486125 6.912291 7.132125 6.867959 8.372818 6.105917 8.864398 4.664572 8.202081 6.708369 4.655773 6.076283 10.282762 9.122142 3.673375 10.983711 10.466377 3.670294 7.332998 2.303820 2.303868 12.767423 0.000000 8.184952 8.680925 5.465009 6.125594 4.414026 2.108635 1.105442 3.358099 2.176713 4.619926 2.750486 5.128666 4.644237 3.491207 3.918319 5.705340 6.519973 3.351649 6.940430 7.285144 4.520858 2.463523 4.388879 4.872807 9.209296 6.513355 0.000000 7.442893 8.302667 6.820418 7.448477 4.081531 2.147603 1.113966 2.580768 2.190230 4.094413 3.484323 4.982430 4.911591 4.185920 4.084514 4.944931 6.369889 4.413853 6.300634 6.901986 5.496823 3.072863 5.637191 6.084239 8.598394 7.891479 1.785128 0.000000 5.492142 6.137814 7.616472 7.536329 2.274582 2.089866 2.613851 1.108432 2.977188 2.147650 3.867640 3.017501 3.373444 3.772390 2.756699 3.061772 4.281087 5.247892 4.268621 4.756923 5.101627 3.407166 6.225082 6.165016 6.470926 8.346728 3.672930 2.627896 0.000000 4.980109 6.111811 8.459946 8.439273 3.923122 2.147856 2.816857 1.116623 3.921652 2.164433 4.892356 3.487844 4.178815 4.878410 4.018416 2.551684 4.632485 6.148171 3.941209 4.784844 6.113627 2.812970 7.132731 7.116210 6.213953 9.243264 3.590877 2.499863 1.792660 0.000000 9.235573 9.664907 5.081924 6.176105 3.978438 3.472642 2.167779 4.232813 1.105869 5.581276 2.166365 5.999135 5.356379 3.462903 4.027864 6.721665 7.406476 2.630651 7.957079 8.250886 4.650956 4.550837 4.021282 4.835961 10.194899 6.301541 2.481869 2.453606 3.834413 4.627439 0.000000 7.867711 8.199658 5.813460 6.275042 2.332398 2.832547 2.195042 3.128527 1.102672 4.289661 2.166923 4.647456 4.155631 2.821073 2.760926 5.437141 5.994218 3.334850 6.578561 6.812511 4.210316 4.241023 4.513057 4.860026 8.732923 6.748987 3.091165 2.534896 2.429906 3.766085 1.785739 0.000000 6.173852 5.493834 6.190720 5.050844 3.300151 2.868704 4.062043 3.462223 4.417537 3.076609 3.840861 2.173644 1.106636 2.674710 2.160220 4.341288 3.066338 4.860132 4.807027 4.295799 2.875914 2.845672 4.944878 4.112056 6.565009 6.300970 4.344913 4.964584 3.953692 4.415799 5.470791 4.585068 0.000000 6.116252 5.002014 6.775815 5.359605 2.901069 4.012412 5.120904 4.152818 5.068078 3.464903 4.438643 2.152420 1.110436 3.071774 2.152262 4.618400 2.567305 5.520507 4.783102 3.951676 3.135517 4.418111 5.517392 4.508462 6.213547 6.699266 5.643560 5.951137 4.276733 5.215394 6.149630 4.894636 1.774603 0.000000 2.837050 4.488854 10.312729 9.896653 4.980042 3.992878 5.008954 2.691062 5.976489 2.196502 6.766530 3.470550 4.793254 6.392843 5.175367 1.094115 3.950644 8.110321 2.167259 3.434223 7.462599 4.297006 8.943184 8.660521 4.207793 10.902047 5.758564 4.764181 3.215474 2.270105 6.778386 5.618876 5.180119 5.598866 0.000000 4.488918 2.835778 9.015000 7.498705 4.456405 5.169376 6.542618 4.798152 6.834792 3.467718 6.510000 2.195852 2.704378 5.241743 4.059134 3.950355 1.093829 7.690550 3.434235 2.166753 5.394441 5.301746 7.762767 6.747350 4.207028 8.895034 7.125840 7.154368 5.113397 5.617753 7.940033 6.543480 3.189819 2.307456 5.044391 0.000000 10.822041 10.841416 2.835025 4.495501 5.121209 4.773275 3.747661 5.927796 2.770764 7.036409 2.196583 7.053336 5.965845 3.467436 4.736411 8.352095 8.382651 1.093790 9.453465 9.466585 3.968786 5.443364 2.172921 3.444143 11.617227 4.213331 3.469535 4.447837 5.708179 6.509239 2.394812 3.615887 5.812480 6.536799 8.605676 8.659452 0.000000 8.480891 7.457018 4.489713 2.835833 3.812464 4.584180 5.164123 5.402713 4.750980 5.321559 3.482983 4.311609 2.795471 2.206186 2.756986 6.674300 5.012736 3.968399 7.102335 6.393378 1.093224 4.884549 3.438910 2.167787 8.681194 4.207462 5.324013 6.225035 5.471081 6.458713 5.624195 4.967014 2.613801 2.527242 7.509920 4.703681 5.061870 0.000000 7.234282 7.359232 5.871943 5.684569 4.657809 2.121440 2.733705 3.418743 3.803258 3.962905 3.666557 4.092891 3.607560 3.501937 3.697213 5.047241 5.257166 4.355735 5.990948 6.079167 4.055527 1.104095 4.799436 4.663798 8.069222 6.467875 2.343892 3.541798 4.197312 3.842645 4.521229 4.498121 2.856866 4.559940 5.387754 5.734594 4.916821 4.458925 0.000000 5.493251 5.675271 7.323443 6.757509 4.422599 2.123561 3.426061 2.666769 4.573173 2.608917 4.641765 2.826335 2.977403 4.113177 3.613760 3.487430 3.817777 5.662145 4.294559 4.430739 4.750736 1.102810 6.121802 5.725202 6.317782 7.768096 3.541635 3.988301 3.675072 3.065155 5.473187 4.900170 2.422081 3.960026 3.947941 4.458303 6.320601 4.836782 1.792225 0.000000 6.421419 7.112061 7.432508 7.428146 5.153336 2.168013 2.791908 2.887488 4.284097 3.574416 4.737790 4.278800 4.409791 4.749112 4.531714 4.256746 5.407234 5.598427 5.357547 5.846326 5.598574 1.115326 6.319630 6.315237 7.501430 8.166331 2.630312 3.033994 3.856170 2.768262 4.904596 4.799719 3.931319 5.481076 4.269039 6.155752 5.966808 5.982170 1.799851 1.791171 0.000000 2.123211 2.123239 13.109618 11.949789 7.260933 7.705898 8.988529 6.533620 9.555279 5.175594 9.889601 5.179400 6.575506 8.974361 7.509883 4.189485 4.190742 11.272209 2.914992 2.915624 9.600323 7.929394 11.740301 10.987115 1.106975 13.252762 9.783117 9.043593 6.754576 6.687509 10.536271 8.978268 7.187221 6.619607 4.669577 4.668794 12.036361 9.136698 8.819209 7.113746 8.265479 0.000000 2.118909 2.118849 13.386425 12.157042 8.053327 7.900432 9.277170 6.897569 10.070650 5.494681 10.341679 5.496026 6.889581 9.400442 8.040744 4.455811 4.455706 11.667719 3.127708 3.127613 9.924783 7.777298 12.065264 11.273160 1.100430 13.491114 9.912672 9.371801 7.388525 6.957804 11.067394 9.672071 7.239818 7.007214 4.907496 4.906268 12.445809 9.421471 8.623627 6.840846 8.004438 1.842441 0.000000 13.006307 12.197813 2.119418 2.118345 7.816363 7.743059 7.496989 9.055349 6.890268 9.529701 5.484344 8.867389 7.391816 5.479619 6.894117 10.928398 9.755625 4.451578 11.615001 11.088590 4.453130 7.758978 3.124355 3.125492 13.379481 1.100518 7.011260 8.521530 9.129734 9.881647 7.057506 7.619862 6.852631 7.400955 11.541774 9.509191 4.899253 4.904310 6.804134 8.181209 8.532807 13.927543 14.044224 0.000000 12.981323 12.119759 2.123191 2.124046 7.241197 7.844262 7.548826 8.996926 6.609652 9.472023 5.182305 8.764515 7.255504 5.170425 6.536939 10.897042 9.644283 4.204801 11.568906 11.007271 4.199698 8.186090 2.924236 2.925309 13.303536 1.106767 7.297377 8.544345 8.855973 9.906805 6.763883 7.133943 6.981277 7.138950 11.537462 9.364936 4.688662 4.674495 7.386483 8.606775 9.053424 13.716820 14.069426 1.842098 0.000000 C20H19NO5 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 0 334.21769999999975 AuxInfo=1/0/N:22,9,7,13,18,17,16,21,8,25,26,11,12,10,14,15,23,20,19,24,6,5,3,2,1,4/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:45OOOOO1NCCCC3C3C3CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s12;s11;s5s13s14;s10;s12;s11;s1s16;s2s17s19;s14;s6;s3s18;s4s21s23;s1s2;s3s4;s7;s7;s8;s8;s9;s9;s13;s13;s16;s17;s18;s21;s22;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5381139 0.0967768 0.0876112 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= 15716 LenP2D= 49649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.22D-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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1202.46142713492 -1202.36706102005 0.094366114869 -1202.63912738136 -0.272066361313 -1202.74305984504 -0.103932463683 -1202.78899621456 -0.045936369518 -1202.80012016319 -0.011123948624 -1202.80144706137 -0.001326898185 -1202.80162642512 -0.000179363752 -1202.80165339780 -0.000026972674 -1202.80152483092 0.000128566876 -1202.80153256504 -0.000007734124 -1202.80152672626 0.000005838790 -1202.80153481604 -0.000008089784 -1202.80153507196 -0.000000255919 -1202.80153507890 -0.000000006936 -1202.80153507911 -0.000000000215 -1202.80153507916 -0.000000000046 -1202.80153507914 0.000000000015 -1202.80153508 18 1.197182658191e+03 -7.411245920417e+03 2.709562679382e+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= 720000000 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= 1.91D-14 1.00D-09 XBig12= 6.73D+02 9.35D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.22D+02 2.01D+00. 135 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.16D+00 9.18D-02. 135 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.33D-03 3.00D-03. 108 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.81D-07 2.66D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.23D-11 2.12D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.64D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.473 -7.024 232.824 8.633 -1.572 142.826 595.308 -16.061 501.157 32.908 -11.294 271.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9311.100S 2017-10-10T16:28:10.000+02:00 -18.81374 -18.81226 -18.80916 -18.80914 -18.73251 -14.01295 -10.01985 -10.01637 -9.97880 -9.97212 -9.97081 -9.96678 -9.96646 -9.93204 -9.92793 -9.92122 -9.92054 -9.92002 -9.91858 -9.91822 -9.91573 -9.91504 -9.91235 -9.91154 -9.90525 -9.89864 -1.03030 -1.02637 -0.94653 -0.94254 -0.92981 -0.85299 -0.79384 -0.78999 -0.72483 -0.71885 -0.70350 -0.69792 -0.67128 -0.65583 -0.64863 -0.62537 -0.61536 -0.58507 -0.57372 -0.56702 -0.56124 -0.53943 -0.52203 -0.50407 -0.47188 -0.47038 -0.46497 -0.46390 -0.46129 -0.44666 -0.43936 -0.43499 -0.42878 -0.41918 -0.41226 -0.40672 -0.40482 -0.40301 -0.38790 -0.38556 -0.37631 -0.37132 -0.36171 -0.35386 -0.35241 -0.35048 -0.34424 -0.33545 -0.33151 -0.32703 -0.32499 -0.32374 -0.32235 -0.31108 -0.30927 -0.30645 -0.30582 -0.30277 -0.29136 -0.26408 -0.26207 -0.22481 -0.21875 -0.18903 -0.18594 -0.18174 -0.17944 -0.06448 -0.04083 -0.03713 -0.03032 -0.01107 0.02492 0.02856 0.04923 0.05210 0.06417 0.06860 0.07707 0.08433 0.09307 0.09636 0.09733 0.10012 0.10403 0.10650 0.11238 0.11439 0.12240 0.13062 0.13509 0.13685 0.14346 0.15119 0.15600 0.15858 0.16609 0.16952 0.17521 0.17630 0.17815 0.17913 0.18814 0.19302 0.19827 0.20538 0.21036 0.21975 0.22653 0.23254 0.23257 0.23603 0.23771 0.24312 0.24583 0.25005 0.25269 0.25982 0.27046 0.27615 0.28110 0.28436 0.29446 0.29798 0.30583 0.31203 0.31954 0.32035 0.32777 0.33594 0.34144 0.34663 0.34872 0.35409 0.36007 0.36107 0.36421 0.36841 0.37211 0.37898 0.38527 0.38870 0.39228 0.39535 0.40245 0.40578 0.41609 0.41910 0.42748 0.43078 0.43505 0.44124 0.44891 0.45821 0.46604 0.47140 0.48127 0.48831 0.49123 0.49865 0.50493 0.51092 0.52008 0.52819 0.53449 0.55484 0.56193 0.57057 0.57326 0.58703 0.59440 0.60500 0.62221 0.62689 0.62839 0.64471 0.64836 0.67380 0.69864 0.71155 0.72730 0.74363 0.75058 0.76446 0.76678 0.77961 0.79322 0.80521 0.80991 0.81321 0.82249 0.83227 0.84432 0.84560 0.84877 0.85406 0.87094 0.88331 0.90659 0.91959 0.92767 0.94341 0.95143 0.96534 0.97415 0.98531 0.99348 1.00398 1.00679 1.01724 1.03194 1.04077 1.05366 1.06185 1.07139 1.07602 1.08674 1.10279 1.11451 1.12335 1.13103 1.14384 1.15359 1.15790 1.16521 1.17530 1.19534 1.20547 1.21399 1.23383 1.24397 1.29550 1.31370 1.34451 1.36423 1.38485 1.40875 1.41389 1.46987 1.51405 1.60261 1.74303 1.74708 1.77083 1.77572 1.81487 22.28174 22.36799 22.45416 22.45945 22.50914 22.53248 22.54758 22.57053 22.57618 22.59450 22.63150 22.65455 22.67072 22.69376 22.70388 22.71816 22.71920 22.73409 22.79759 22.80001 31.53562 41.52690 41.53053 41.54816 41.55129 41.61211 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 N C 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 -0.267026 -0.266295 -0.264924 -0.266213 -0.240235 -0.110685 -0.357101 -0.570798 -0.619988 0.374676 0.400992 0.456319 -0.678040 0.305540 0.120208 -0.588437 -0.576244 -0.578904 0.176785 0.176894 -0.498255 -0.650531 0.178111 0.168663 -0.204345 -0.205250 0.222678 0.211741 0.282462 0.213959 0.215925 0.274333 0.248445 0.228942 0.258558 0.258678 0.260948 0.264804 0.236295 0.250539 0.212013 0.231660 0.239695 0.240480 0.232930 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 N C C C C C C C C C C C C C C C C C C C C -0.267026 -0.266295 -0.264924 -0.266213 -0.240235 -0.110685 0.077318 -0.074377 -0.129731 0.374676 0.400992 0.456319 -0.200653 0.305540 0.120208 -0.329879 -0.317565 -0.317957 0.176785 0.176894 -0.233452 0.048316 0.178111 0.168663 0.267010 0.268160 0.00000 2.77652638e-01 3.40753063e-01 1.02056516e+00 3.65472640e+02 -7.02384910e+00 2.32824117e+02 8.63301944e+00 -1.57199990e+00 1.42825628e+02 -12.3063 -6.2949 -0.0010 -0.0008 -0.0006 4.0220 30.5612 52.7521 70.4251 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 30.5340 52.7356 70.4226 77.8176 88.6871 95.1441 106.0562 113.8524 159.8034 170.2000 181.4708 189.6108 215.0734 223.8399 234.3441 268.4432 275.6809 297.9940 307.2786 307.6282 339.3705 350.8465 358.6263 393.3769 412.6005 421.6881 430.3442 436.2247 452.8352 465.1189 494.3428 553.0910 566.1976 609.1459 642.7911 663.4949 670.6852 674.9847 682.1964 714.8815 719.2779 736.0142 749.1794 752.0189 774.0038 783.2448 816.5405 820.2632 833.4309 836.9289 861.0328 868.8562 871.9003 877.1376 908.7481 926.9081 940.9984 958.2733 971.9186 973.6689 982.6078 1006.5388 1023.5874 1037.0596 1048.2470 1071.8161 1073.1270 1110.3993 1127.4272 1128.1726 1132.7353 1156.8423 1160.3169 1163.6309 1167.2086 1186.9007 1200.1725 1222.9802 1234.8862 1246.3986 1254.4246 1269.1870 1279.2580 1292.4496 1321.1976 1331.2032 1356.3636 1359.2085 1361.5852 1371.4908 1399.3524 1406.4223 1412.4440 1420.0402 1430.5032 1438.7191 1455.5449 1464.1762 1466.5339 1469.1539 1472.9957 1475.4776 1486.2410 1486.7894 1488.9180 1558.7233 1612.4174 1616.4574 1623.5116 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