Gaussian 09 GINC-KIMIK2033 CBGUSER 000029856 EM64L-G09RevD.01 2-May-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 274.2087999999998 0 1 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24055.inp" -scrdir="/scratch/" chk=000029856.chk nprocshared=4 mem=7GB #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 000029856 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 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 22 4 5 9 6 10 23 7 24 25 8 11 8 26 27 12 13 28 29 30 31 32 14 33 15 34 16 17 15 18 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1.3621 1.4262 1.3624 1.4265 1.4799 1.4682 1.4632 1.5201 1.5372 1.099 1.5303 1.0987 1.0936 1.4063 1.4041 1.5059 1.0971 1.0934 1.4023 1.5056 1.0988 1.0979 1.096 1.0962 1.0953 1.3948 1.0879 1.394 1.0878 1.3878 1.3878 1.3918 1.3949 1.0864 1.3948 1.0834 1.3948 1.086 1.3948 1.0861 1.0861 1.0935 1.0946 1.0946 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 5 3 3 3 6 6 10 3 3 3 7 7 24 4 4 8 5 5 5 8 8 26 6 6 7 3 3 3 13 13 28 4 4 4 30 30 31 6 6 14 8 8 15 9 9 16 1 1 11 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 22 5 9 9 6 10 23 10 23 23 7 24 25 24 25 25 8 11 11 8 26 27 26 27 27 7 12 12 13 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 17 17 11 15 15 12 14 14 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9991 117.0535 111.8691 112.0454 112.1161 114.6465 109.2532 108.2267 110.4118 107.8504 106.0709 113.7092 107.6689 113.4474 107.7287 111.0615 102.373 121.0538 119.7832 119.1519 112.9581 108.3535 111.252 109.2681 107.6029 107.2422 120.7927 119.7027 119.4281 111.8737 109.6255 112.5457 107.6881 109.749 105.0258 110.8943 110.8765 112.4674 107.1205 108.2149 107.0334 120.6835 119.8638 119.4526 120.5062 119.843 119.6496 119.5003 119.4933 121.0064 119.4841 120.5305 119.9853 119.4365 120.5938 119.9671 119.4993 121.1404 119.3602 119.496 122.0788 118.3911 119.9969 120.0048 119.9983 120.0015 120.0141 119.9826 119.9999 120.0004 119.9996 108.2525 110.6336 110.4976 108.6399 108.6584 110.0948 110.6118 110.483 108.2514 110.1056 108.6586 108.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 22 22 15 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 10 10 23 23 3 3 3 6 6 6 23 23 23 3 3 3 24 24 24 25 25 25 4 4 11 11 4 4 8 8 5 5 26 26 27 27 6 6 7 7 3 3 28 28 29 29 6 6 33 33 8 8 34 34 9 9 17 17 9 9 16 16 1 1 11 11 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 15 40 41 42 12 14 43 44 45 6 10 23 6 10 23 7 24 25 7 24 25 13 28 29 13 28 29 8 11 8 11 8 11 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 7 12 7 12 14 33 14 33 6 12 6 12 6 12 15 34 15 34 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 35 18 35 19 36 19 36 2 12 2 12 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 89.944 -89.9933 179.6303 60.6961 -61.4923 90.5852 -89.9914 60.8095 -61.3679 179.7531 -44.1865 80.3346 -164.5949 82.6987 -152.7802 -37.7097 58.4455 -60.8253 -173.3626 -68.4014 172.3278 59.7905 173.2431 53.8529 -62.6381 -60.005 -179.3952 64.1138 17.6113 -163.6128 -106.2952 72.4807 138.2277 -42.9964 51.3981 170.2691 -69.93 178.3607 -62.7682 57.0326 -65.0511 53.82 173.6209 -43.6674 -164.8736 77.4738 75.5694 -45.6368 -163.2894 -173.0738 65.7201 -51.9326 -3.9003 179.2995 177.3162 0.516 -178.9123 0.9776 -0.113 179.7768 16.2967 -166.8944 136.9832 -46.2079 -106.8915 69.9174 -0.6926 178.9127 -177.5367 2.0686 -90.0166 90.0055 30.5087 -149.4692 144.3133 -35.6646 179.9394 -0.123 0.0491 179.9867 179.8841 0.4571 0.2781 -179.149 -179.9897 0.1531 -0.0121 -179.8693 179.9946 2.1523 0.017 -177.8253 0.4692 179.8894 -179.4678 -0.0475 0.001 -179.9902 179.8608 -0.1304 -0.0109 -179.5218 177.9109 -1.6 0.005 179.8931 179.9962 -0.1156 0.0 -179.8882 179.5111 -0.3771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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= 15931 NPrTT= 80731 LenC2= 13678 LenP2D= 43068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00276 0.00556 0.00712 0.00935 0.01183 0.01243 0.01316 0.01343 0.01418 0.01638 0.01656 0.02095 0.02104 0.02115 0.02156 0.02158 0.02158 0.02165 0.02175 0.02185 0.02188 0.02194 0.02210 0.02233 0.02260 0.02806 0.03257 0.03356 0.04266 0.05202 0.05329 0.05397 0.05474 0.05577 0.05603 0.06054 0.06464 0.06666 0.08613 0.09353 0.09574 0.09961 0.10191 0.10216 0.10716 0.10750 0.11265 0.13337 0.13574 0.13882 0.15511 0.15782 0.15944 0.15967 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16018 0.16052 0.16069 0.16258 0.19015 0.19596 0.21319 0.22009 0.22067 0.23154 0.23241 0.23523 0.24123 0.24676 0.24979 0.24988 0.25081 0.25446 0.28059 0.28587 0.28917 0.30003 0.30765 0.32243 0.33452 0.33790 0.33830 0.33862 0.33989 0.34037 0.34077 0.34124 0.34158 0.34222 0.34281 0.34287 0.34291 0.34412 0.34420 0.34467 0.34514 0.34875 0.35059 0.35132 0.35250 0.35270 0.35279 0.35370 0.35572 0.36182 0.38597 0.41126 0.41526 0.41675 0.42346 0.42997 0.44610 0.45937 0.46287 0.46431 0.46682 0.47549 0.48514 0.49983 0.50919 0.52501 RFO step: Lambda=-1.37089771D-07. 1 2 0.00129867 0.00000060 0.00000050 0.00000041 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 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 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 2.67874 2.79898 2.67817 2.79917 2.81837 2.81130 2.80945 2.91275 2.93097 2.09546 2.93183 2.08810 2.08581 2.69032 2.67526 2.88400 2.09235 2.09706 2.67791 2.88444 2.09569 2.11136 2.08562 2.08746 2.08700 2.65981 2.07246 2.66015 2.07174 2.68049 2.67671 2.69351 2.66793 2.07107 2.67304 2.07434 2.67551 2.07164 2.67106 2.07136 2.07114 2.08032 2.08838 2.09165 2.08825 2.09152 2.08028 1.99725 1.99623 1.94303 1.97784 1.98421 1.97416 1.93485 1.85935 1.93704 1.88726 1.86556 1.96946 1.88179 1.89644 1.91540 1.92728 1.87029 2.11508 2.08718 2.08080 1.95543 1.91669 1.90989 1.92497 1.90482 1.84892 2.11250 2.07590 2.09463 1.96688 1.85835 1.98007 1.90039 1.90181 1.85086 1.91260 1.92978 1.94770 1.90314 1.89525 1.87433 2.12288 2.10750 2.05270 2.12349 2.10375 2.05590 2.10488 2.10384 2.07393 2.06881 2.13356 2.08009 2.06793 2.13258 2.08184 2.10448 2.06484 2.11376 2.10755 2.08497 2.09066 2.09881 2.09179 2.09259 2.09532 2.09262 2.09523 2.08624 2.09887 2.09806 1.84081 1.93822 1.92100 1.92984 1.91756 1.91533 1.93740 1.92054 1.84102 1.91563 1.93038 1.91778 2.05501 -1.12786 3.10385 1.01269 -1.11186 2.06482 -1.12096 1.00329 -1.12078 3.09479 -0.83906 1.34959 -2.91009 1.42360 -2.67094 -0.64743 1.08846 -1.02969 -3.05122 -1.17084 2.99419 0.97266 2.90096 0.81863 -1.21054 -1.14062 3.06024 1.03107 0.34566 -2.81301 -1.84180 1.28271 2.40045 -0.75823 0.95687 3.05516 -1.14298 -3.11697 -1.01868 1.06636 -1.06278 1.03550 3.12055 -0.78056 -2.92606 1.33455 1.31843 -0.82707 -2.84965 -2.90676 1.23092 -0.79165 -0.07160 3.08917 3.08702 -0.03540 -3.11169 0.04579 0.01315 -3.11255 0.27808 -2.88288 2.41890 -0.74207 -1.83994 1.28227 0.01347 -3.11732 -3.10915 0.04324 -0.71130 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-0.00058 -0.00053 -0.00068 -0.00064 -0.00070 -0.00065 0.00002 -0.00014 -0.00002 -0.00019 0.00073 0.00078 0.00081 0.00086 0.00077 0.00082 0.00025 0.00013 -0.00003 -0.00016 -0.00017 -0.00008 -0.00001 0.00008 0.00004 -0.00009 -0.00002 -0.00014 -0.00005 -0.00010 0.00001 -0.00004 -0.00003 -0.00012 0.00010 0.00001 0.00002 0.00008 0.00014 0.00021 0.00000 0.00000 0.00005 0.00005 -0.00001 -0.00003 -0.00008 -0.00010 0.00001 0.00003 0.00001 0.00003 -0.00006 0.00039 -0.00005 0.00040 -0.00026 -0.00024 -0.00009 0.00000 -0.00003 0.00003 -0.00006 0.00016 0.00000 -0.00006 0.00006 0.00004 0.00003 -0.00006 0.00010 0.00019 0.00006 0.00006 0.00004 0.00003 0.00004 0.00006 -0.00002 0.00006 -0.00002 -0.00005 -0.00004 -0.00006 0.00012 -0.00004 0.00008 -0.00006 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00006 -0.00005 -0.00005 0.00000 -0.00020 -0.00008 -0.00015 -0.00001 0.00009 -0.00004 -0.00007 0.00013 -0.00007 -0.00002 0.00009 0.00017 0.00006 0.00017 -0.00007 0.00009 -0.00045 -0.00005 0.00005 0.00000 -0.00006 -0.00026 0.00034 -0.00007 -0.00002 0.00008 0.00004 0.00006 -0.00009 0.00033 0.00019 -0.00012 -0.00032 0.00005 -0.00017 0.00012 0.00008 0.00008 -0.00020 -0.00010 0.00001 -0.00004 -0.00011 0.00016 -0.00007 -0.00010 0.00017 -0.00015 0.00001 0.00014 0.00008 -0.00012 0.00005 0.00005 -0.00006 0.00001 -0.00006 0.00012 -0.00006 -0.00009 0.00018 -0.00009 -0.00003 0.00005 -0.00002 0.00001 0.00005 -0.00006 0.00004 -0.00002 -0.00001 -0.00009 -0.00020 -0.00012 0.00005 0.00010 0.00025 -0.00018 -0.00013 -0.00014 0.00024 0.00010 0.00008 -0.00075 -0.00050 0.00111 0.00122 0.00112 -0.00024 -0.00032 0.00124 0.00114 0.00118 -0.00042 -0.00060 -0.00046 -0.00044 -0.00062 -0.00048 0.00019 0.00013 0.00054 0.00027 0.00021 0.00062 0.00022 0.00030 0.00045 0.00007 0.00016 0.00031 0.00011 0.00044 0.00029 0.00062 0.00024 0.00056 0.00038 0.00026 0.00038 0.00022 0.00010 0.00022 0.00022 0.00009 0.00021 0.00047 0.00079 0.00064 0.00061 0.00093 0.00078 0.00006 0.00038 0.00023 0.00059 0.00050 0.00026 0.00017 -0.00044 -0.00038 -0.00012 -0.00006 -0.00089 -0.00080 -0.00132 -0.00123 -0.00127 -0.00118 -0.00008 -0.00019 -0.00017 -0.00028 -0.00029 -0.00010 -0.00006 0.00012 -0.00041 -0.00023 0.00021 -0.00003 0.00015 -0.00008 -0.00014 -0.00007 -0.00003 0.00004 0.00016 0.00005 -0.00002 -0.00014 -0.00015 -0.00013 0.00004 0.00006 -0.00006 -0.00013 0.00019 0.00012 0.00001 -0.00006 0.00014 0.00006 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 -0.00003 0.00005 0.00005 0.00004 0.00004 0.00001 0.00001 2.67868 2.79938 2.67812 2.79957 2.81811 2.81107 2.80936 2.91275 2.93095 2.09549 2.93177 2.08825 2.08581 2.69026 2.67532 2.88404 2.09238 2.09700 2.67801 2.88463 2.09575 2.11142 2.08566 2.08749 2.08705 2.65987 2.07244 2.66022 2.07171 2.68044 2.67667 2.69345 2.66805 2.07104 2.67312 2.07428 2.67550 2.07165 2.67108 2.07136 2.07115 2.08032 2.08835 2.09160 2.08820 2.09147 2.08028 1.99705 1.99615 1.94288 1.97783 1.98429 1.97413 1.93478 1.85948 1.93697 1.88724 1.86565 1.96964 1.88185 1.89661 1.91532 1.92737 1.86984 2.11503 2.08724 2.08080 1.95537 1.91643 1.91023 1.92490 1.90480 1.84900 2.11254 2.07596 2.09453 1.96721 1.85854 1.97995 1.90006 1.90185 1.85069 1.91271 1.92986 1.94777 1.90294 1.89515 1.87434 2.12283 2.10739 2.05285 2.12343 2.10365 2.05606 2.10473 2.10385 2.07407 2.06888 2.13344 2.08014 2.06797 2.13252 2.08185 2.10442 2.06496 2.11371 2.10746 2.08516 2.09057 2.09878 2.09184 2.09257 2.09533 2.09268 2.09516 2.08628 2.09885 2.09805 1.84071 1.93802 1.92088 1.92989 1.91766 1.91558 1.93722 1.92041 1.84088 1.91587 1.93048 1.91786 2.05426 -1.12836 3.10496 1.01391 -1.11074 2.06457 -1.12128 1.00453 -1.11964 3.09596 -0.83947 1.34899 -2.91055 1.42316 -2.67156 -0.64792 1.08865 -1.02956 -3.05067 -1.17058 2.99440 0.97328 2.90118 0.81893 -1.21009 -1.14054 3.06040 1.03138 0.34577 -2.81258 -1.84151 1.28332 2.40069 -0.75767 0.95725 3.05542 -1.14261 -3.11675 -1.01858 1.06658 -1.06257 1.03560 3.12076 -0.78009 -2.92527 1.33519 1.31904 -0.82614 -2.84887 -2.90670 1.23131 -0.79142 -0.07101 3.08966 3.08728 -0.03523 -3.11213 0.04541 0.01303 -3.11262 0.27719 -2.88368 2.41757 -0.74330 -1.84121 1.28110 0.01339 -3.11751 -3.10932 0.04297 -0.71159 2.46566 1.34639 -1.75955 -2.92576 0.25148 3.13320 0.03136 -0.02385 -3.12570 3.12961 0.03096 -0.02239 -3.12104 -3.10071 0.05597 0.00583 -3.12068 3.09759 -0.04324 -0.00897 3.13338 0.03304 3.13004 3.13335 -0.05284 0.00063 -3.14146 3.12671 -0.01538 0.00565 -3.14132 -3.13670 -0.00050 -0.00405 3.14152 3.13805 0.00043 0.00093 3.13855 -3.13527 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.005358 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.198774e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 22 4 5 9 6 10 23 7 24 25 8 11 8 26 27 12 13 28 29 30 31 32 14 33 15 34 16 17 15 18 35 19 36 20 37 20 38 39 40 41 42 43 44 45 1.4175 1.4812 1.4172 1.4813 1.4914 1.4877 1.4867 1.5414 1.551 1.1089 1.5515 1.105 1.1038 1.4237 1.4157 1.5261 1.1072 1.1097 1.4171 1.5264 1.109 1.1173 1.1037 1.1046 1.1044 1.4075 1.0967 1.4077 1.0963 1.4185 1.4165 1.4253 1.4118 1.096 1.4145 1.0977 1.4158 1.0963 1.4135 1.0961 1.096 1.1009 1.1051 1.1069 1.1051 1.1068 1.1008 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 4 4 5 3 3 3 6 6 10 3 3 3 7 7 24 4 4 8 5 5 5 8 8 26 6 6 7 3 3 3 13 13 28 4 4 4 30 30 31 6 6 14 8 8 15 9 9 16 1 1 11 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 40 40 41 2 2 2 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 22 5 9 9 6 10 23 10 23 23 7 24 25 24 25 25 8 11 11 8 26 27 26 27 27 7 12 12 13 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 16 17 17 11 15 15 12 14 14 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.434 114.3754 111.3274 113.3221 113.6867 113.1111 110.8588 106.533 110.9843 108.1318 106.8888 112.842 107.8186 108.6578 109.7442 110.425 107.1597 121.185 119.5867 119.2211 112.0378 109.8184 109.4287 110.2925 109.1384 105.9351 121.0374 118.9402 120.0133 112.6939 106.4754 113.4494 108.8842 108.9655 106.0466 109.5837 110.5684 111.5949 109.0418 108.5896 107.3914 121.632 120.7511 117.611 121.6672 120.5357 117.7943 120.6007 120.5411 118.8276 118.5338 122.2441 119.1805 118.4834 122.188 119.2809 120.5777 118.3066 121.1098 120.7539 119.4602 119.7858 120.2528 119.8508 119.8964 120.053 119.8984 120.0478 119.533 120.2564 120.2102 105.4706 111.0517 110.0649 110.5718 109.8681 109.7402 111.0049 110.0387 105.4825 109.7574 110.6029 109.8806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 22 22 15 15 15 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 10 10 23 23 3 3 3 6 6 6 23 23 23 3 3 3 24 24 24 25 25 25 4 4 11 11 4 4 8 8 5 5 26 26 27 27 6 6 7 7 3 3 28 28 29 29 6 6 33 33 8 8 34 34 9 9 17 17 9 9 16 16 1 1 11 11 13 13 35 35 13 13 36 36 16 16 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 15 40 41 42 12 14 43 44 45 6 10 23 6 10 23 7 24 25 7 24 25 13 28 29 13 28 29 8 11 8 11 8 11 30 31 32 30 31 32 30 31 32 8 26 27 8 26 27 8 26 27 7 12 7 12 14 33 14 33 6 12 6 12 6 12 15 34 15 34 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 35 18 35 19 36 19 36 2 12 2 12 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 117.7433 -64.6216 177.8374 58.0228 -63.7049 118.3052 -64.2264 57.4845 -64.2159 177.3182 -48.0743 77.3258 -166.7357 81.5662 -153.0337 -37.0952 62.3641 -58.997 -174.822 -67.0844 171.5546 55.7296 166.2128 46.9041 -69.3587 -65.3524 175.3389 59.0761 19.8051 -161.1738 -105.5274 73.4937 137.5358 -43.4432 54.8248 175.0477 -65.4881 -178.5892 -58.3662 61.098 -60.893 59.3299 178.7941 -44.7227 -167.6508 76.464 75.5403 -47.3878 -163.273 -166.5451 70.5268 -45.3584 -4.1022 176.9962 176.8732 -2.0284 -178.2868 2.6234 0.7536 -178.3362 15.9331 -165.1771 138.5925 -42.5176 -105.4209 73.4689 0.7718 -178.6092 -178.1413 2.4777 -40.7544 141.2777 77.1462 -100.8218 -167.6102 14.4218 179.5075 1.7983 -1.3753 -179.0845 179.3217 1.7779 -1.2811 -178.8248 -177.6671 3.204 0.3352 -178.7937 177.4873 -2.4704 -0.5162 179.5261 1.8966 179.3455 179.517 -3.0341 0.0353 -179.989 179.1395 -0.8848 0.3265 -179.9838 -179.716 -0.0262 -0.2306 179.9976 179.7937 0.0219 0.0514 179.8233 -179.6379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777092 0.000000 6.154377 6.461922 0.000000 4.910891 5.689095 1.479904 0.000000 6.444130 6.170214 1.468168 2.442187 0.000000 3.669513 4.169188 2.525281 1.520094 2.853910 0.000000 5.667913 4.891186 2.510815 2.962650 1.530312 2.532484 0.000000 4.163097 3.665732 2.892483 2.548291 2.531238 1.406296 1.505853 0.000000 6.568746 6.820773 1.463197 2.440611 2.431873 3.219243 3.056524 3.482411 0.000000 5.373389 6.374302 2.460348 1.537186 3.117357 2.510681 3.883084 3.498349 3.725175 0.000000 2.381315 3.661830 3.804634 2.530365 4.253285 1.404147 3.812162 2.423449 4.355792 3.175909 0.000000 3.660211 2.380400 4.286706 3.830949 3.824053 2.428641 2.511765 1.402273 4.732005 4.675041 2.785154 0.000000 8.006555 7.988876 2.459512 3.780796 2.922714 4.587985 3.712100 4.580491 1.505580 4.848860 5.808982 5.788284 0.000000 1.362069 2.392320 4.945085 3.819181 5.123350 2.432237 4.305934 2.801083 5.406191 4.436581 1.394764 2.412170 6.798836 0.000000 2.391275 1.362405 5.138375 4.326707 4.951308 2.806865 3.798916 2.427835 5.562070 5.055995 2.413017 1.394041 6.790091 1.391754 0.000000 9.040701 9.261773 3.283104 4.543641 3.941699 5.618476 4.976683 5.805581 2.500070 5.372425 6.779709 7.076095 1.387750 7.891288 8.020310 0.000000 8.450265 7.967119 3.282972 4.628526 3.137563 5.112921 3.567919 4.712067 2.500046 5.728653 6.390776 5.738776 1.387826 7.177310 6.896605 2.415815 0.000000 10.349016 10.380746 4.511368 5.858520 4.891324 6.886239 5.901798 6.918102 3.781883 6.613810 8.099518 8.143643 2.403731 9.163639 9.183198 1.394882 2.789631 0.000000 9.837319 9.244046 4.511151 5.924484 4.269788 6.480235 4.774152 6.029710 3.781773 6.906184 7.776766 7.012819 2.403681 8.556389 8.219917 2.789556 1.394796 2.415855 0.000000 10.706095 10.372796 5.013763 6.445857 5.027079 7.254838 5.817489 7.013255 4.281130 7.290949 8.535704 8.116180 2.775549 9.457331 9.270981 2.415876 2.415893 1.394774 1.394816 0.000000 1.426204 3.398318 6.802013 5.623494 7.240006 4.468796 6.431245 4.976827 6.934495 6.303912 3.217829 4.461987 8.363992 2.377619 3.229736 9.374900 8.819439 10.681832 10.197721 11.052289 0.000000 3.399335 1.426528 7.279842 6.465382 6.843846 4.987764 5.619502 4.470706 7.846355 6.872374 4.468650 3.223309 8.993093 3.231839 2.378872 10.251177 8.949999 11.354731 10.195260 11.329479 4.265120 0.000000 4.949948 6.115766 2.101251 1.098977 3.362687 2.131335 3.853224 3.330801 2.513831 2.122733 2.690680 4.493363 3.934152 4.044925 4.778451 4.526515 4.968802 5.909878 6.255011 6.651620 5.437275 7.004229 0.000000 6.549696 6.349565 2.083708 2.667676 1.098697 3.102363 2.138449 2.882371 3.358640 2.767162 4.404121 4.097165 3.860527 5.272554 5.147230 4.691598 4.122761 5.596554 5.128933 5.785166 7.514578 6.815210 3.705680 0.000000 7.495906 7.045117 2.151559 3.413955 1.093594 3.920759 2.177301 3.475209 2.738341 4.020312 5.324470 4.666788 2.618948 6.161798 5.889243 3.544629 2.546363 4.233780 3.441417 4.190928 8.249016 7.714660 4.227966 1.708215 0.000000 6.130253 4.976440 3.416939 3.847951 2.145405 3.325382 1.097092 2.135773 4.080847 4.494367 4.495997 2.711285 4.545055 4.790557 4.064622 5.770602 4.190535 6.554595 5.217459 6.318466 7.008808 5.478594 4.823659 2.353963 2.529653 0.000000 6.057387 5.105364 2.930271 3.562487 2.179545 3.132517 1.093411 2.111638 2.935783 4.719387 4.326752 2.842863 3.393510 4.724494 4.123782 4.758683 2.987603 5.592986 4.190594 5.360877 6.614998 6.004850 4.254358 3.047879 2.485606 1.763602 0.000000 6.657232 7.300418 2.104363 2.641808 3.380041 3.596436 4.035050 4.188527 1.098811 3.851114 4.488397 5.402891 2.116472 5.639342 6.026936 2.596261 3.331316 3.965356 4.481134 4.732211 6.891417 8.372337 2.244437 4.173867 3.740825 5.088355 3.945763 0.000000 6.037155 6.076511 2.139669 2.753714 2.759050 2.995980 2.789252 3.045325 1.097890 4.228431 4.031680 4.095611 2.142243 4.875043 4.901813 3.332751 2.655444 4.493789 4.017162 4.765399 6.289613 7.204474 2.823826 3.771076 3.161922 3.852493 2.401032 1.743062 0.000000 6.382815 7.449853 2.655697 2.183111 3.476075 3.469493 4.552420 4.415932 3.841989 1.096031 4.172499 5.673696 4.759681 5.482912 6.119360 5.001380 5.776948 6.187134 6.829235 7.006587 7.238902 7.965661 2.496926 3.123198 4.168765 5.175265 5.320157 3.828634 4.577287 0.000000 4.865360 6.281087 3.414398 2.183031 4.117601 2.790156 4.665893 3.967940 4.532317 1.096220 2.939354 4.943431 5.775697 4.163630 5.022807 6.281385 6.693855 7.568594 7.914148 8.298901 5.811737 6.710847 2.422669 3.766241 5.074177 5.262237 5.494209 4.498070 4.919885 1.763626 0.000000 5.590542 6.235785 2.824525 2.202189 2.940684 2.768511 3.642981 3.390213 4.242878 1.095346 3.532158 4.482447 5.221868 4.586001 4.983468 5.836635 5.898560 6.971704 7.023498 7.499027 6.682025 6.554386 3.061370 2.251858 3.812288 4.000830 4.628670 4.599629 4.691453 1.775274 1.762085 0.000000 2.610983 4.538475 4.152254 2.727015 4.871874 2.162517 4.691440 3.411386 4.682800 3.124251 1.087913 3.873032 6.177006 2.149680 3.395069 6.978601 6.946159 8.347876 8.320675 8.941625 3.282354 5.278703 2.538489 4.970679 5.935144 5.431669 5.209765 4.571992 4.508310 3.990948 2.593270 3.711329 0.000000 4.538710 2.612911 4.913864 4.706438 4.187319 3.414553 2.708893 2.160554 5.285475 5.544029 3.872929 1.087848 6.133873 3.395603 2.151086 7.476451 5.835641 8.415796 6.998662 8.207727 5.271145 3.295662 5.428726 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5.167983 6.807604 5.432514 5.234848 4.719965 8.234864 9.266470 8.555042 9.304618 8.274898 5.015646 2.506173 4.347007 0.000000 12.038138 11.780476 6.215929 7.646092 6.310144 8.532554 7.145357 8.340030 5.468396 8.432974 9.795790 9.483424 3.942698 10.774735 10.641784 3.445506 3.444136 2.183921 2.181304 1.096002 12.524835 12.972543 7.759772 7.005165 5.383912 7.627033 6.637404 5.896952 5.931325 8.053907 9.459703 8.602902 10.151680 9.612290 4.360701 4.348981 2.514478 2.513793 0.000000 2.067750 3.931555 8.023323 6.824565 8.433663 5.633382 7.585804 6.091615 8.197112 7.396006 4.326453 5.415535 9.675251 3.332095 4.070782 10.704801 10.190009 12.051014 11.598409 12.463878 1.100859 3.985258 6.667369 8.657111 9.436707 8.087897 7.831114 8.025669 7.617860 8.318332 6.777372 7.777677 4.308080 6.125924 10.522608 9.594798 12.866425 12.100944 13.544067 0.000000 2.142680 2.436339 7.369339 6.395179 7.545815 4.997570 6.457812 5.055330 7.473308 7.182809 3.974907 4.124629 8.864920 2.719035 2.846001 9.995641 9.224167 11.280424 10.605121 11.561629 1.105122 2.965830 6.428934 7.868854 8.474836 6.862422 6.583029 7.515573 6.732462 8.179462 6.800209 7.422950 4.398974 4.644739 9.944623 8.543470 12.160218 11.023327 12.617593 1.813327 0.000000 2.131638 3.777683 6.770866 5.725843 7.295938 4.602060 6.474599 5.075784 6.709550 6.603415 3.469126 4.604452 8.144098 2.747135 3.514270 9.254123 8.564098 10.558863 9.961497 10.881967 1.106855 4.449731 5.462777 7.706253 8.222297 7.135635 6.551559 6.506646 6.059447 7.466280 6.179875 7.101064 3.536437 5.378664 9.181568 7.926490 11.426390 10.425975 11.949780 1.806997 1.809065 0.000000 2.422290 2.142132 7.537073 6.460176 7.402091 5.045289 6.384664 4.995711 8.136672 6.735399 4.113697 3.972237 9.528193 2.833941 2.713254 10.430091 10.125236 11.748425 11.482151 12.235947 2.961810 1.105056 6.829368 7.352657 8.410702 6.465407 6.893800 8.348823 7.608049 7.817926 6.250044 6.640520 4.631788 4.402719 10.180686 9.643864 12.491460 12.039390 13.293943 3.231792 2.708773 3.992810 0.000000 3.773565 2.131341 7.334584 6.494794 6.848155 5.079916 5.733224 4.613066 8.067408 6.704615 4.606415 3.477040 9.310539 3.513486 2.749523 10.145721 9.873634 11.382958 11.145117 11.847923 4.452129 1.106787 7.124258 6.699050 7.767924 5.516031 6.312716 8.504088 7.554451 7.802832 6.435803 6.333489 5.379688 3.550466 9.923232 9.449094 12.093340 11.688858 12.859375 4.940041 3.999294 5.344935 1.809146 0.000000 3.919647 2.067976 8.448795 7.597435 8.083319 6.088215 6.826257 5.638719 8.938215 8.030232 5.410121 4.330578 10.209550 4.063802 3.331305 11.203228 10.610031 12.435686 11.907370 12.765288 3.980257 1.100835 8.059789 8.114912 8.977913 6.712009 7.179009 9.299234 8.260269 9.131942 7.712674 7.818332 6.117427 4.319720 11.087726 10.024173 13.236678 12.338701 13.779758 4.305869 3.229061 4.934076 1.813593 1.807062 0.000000 0.6890944 0.1180916 0.1137734 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= 254 254 255 255 255 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 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= 15931 NPrTT= 80731 LenC2= 13529 LenP2D= 42488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 252 252 253 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.348489749594 -941.472963539192 -0.124473789599 -941.672136468049 -0.199172928857 -941.678205603116 -0.006069135067 -941.695529360791 -0.017323757675 -941.696304306514 -0.000774945723 -941.696336304716 -0.000031998202 -941.696341471957 -0.000005167241 -941.696406080769 -0.000064608811 -941.696406241874 -0.000000161105 -941.696406507133 -0.000000265259 -941.696406695721 -0.000000188588 -941.696406704950 -0.000000009229 -941.696406705146 -0.000000000196 -941.696406705187 -0.000000000041 -941.696406705166 0.000000000021 -941.696406705 16 9.384068286072e+02 -5.736881690612e+03 2.084955222861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09972707e-02 1.66607766e-01 -1.79613160e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 1 1 1 0.034916179 -0.015471955 0.016189727 0.017000551 0.020926899 -0.031182877 -0.004452122 -0.002487755 0.000245908 -0.000715016 -0.006523863 0.010435074 0.007733362 -0.001960106 0.018646903 -0.000733135 -0.002860133 -0.001024626 0.000916560 0.003304090 0.002921430 -0.004299218 0.003304610 -0.000394364 -0.006790556 -0.004075876 -0.011258551 0.003083299 -0.006669101 0.003899117 -0.008410597 -0.002193094 0.001230513 -0.005389789 -0.000022655 0.003558938 0.026388811 -0.009126844 -0.004497026 -0.017357523 -0.010369551 -0.000561122 -0.015222426 0.006821763 0.010291428 -0.010528633 -0.009498314 0.000992214 -0.006590702 0.014514608 -0.002647833 -0.009877188 -0.008144562 0.000566972 -0.002626161 0.012478489 0.000635621 -0.012471651 0.005377469 0.001402378 0.004109617 0.000679060 -0.014914233 0.011117825 0.000942651 0.010411924 -0.004035824 -0.002331819 -0.005513867 0.004260064 -0.004519179 0.004764486 -0.007619849 -0.000632828 -0.007218528 0.000038970 0.006668119 0.003090727 -0.005172092 0.006300730 -0.005829438 0.002465099 -0.006984525 0.000909220 0.007062635 0.009567411 -0.006618105 -0.005753068 -0.001114801 -0.000720391 0.006321441 -0.002409449 -0.000537086 0.000454534 0.004431371 0.004078942 0.002428156 -0.005580314 -0.001777857 0.001458785 0.005804200 0.000498161 0.003643845 -0.005853925 -0.000101683 0.008356194 0.002439196 -0.000516332 -0.005682684 -0.004004655 -0.000176439 -0.001263946 0.006783660 0.000351254 -0.006410205 0.002544261 0.000297530 0.004999664 -0.002548732 0.001721624 -0.001042254 0.007400902 -0.005295663 -0.007012687 -0.004330732 -0.006134071 0.003477753 -0.007081643 0.004669404 -0.003498985 0.003096468 0.009090399 0.002722967 0.003410457 -0.003979802 0.034916179 0.008172565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.722517569943 -941.722590490450 -0.000072920508 -941.722589872811 0.000000617639 -941.722684941347 -0.000095068535 -941.722685393769 -0.000000452423 -941.722685370899 0.000000022870 -941.722685588103 -0.000000217204 -941.722685596814 -0.000000008711 -941.722685597174 -0.000000000361 -941.722685597222 -0.000000000048 -941.722685597223 -0.000000000001 -941.722685597 11 9.369048217355e+02 -5.674076634299e+03 2.054558984318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777377 -18.777262 -13.986367 -9.954603 -9.954313 -9.937526 -9.937151 -9.931291 -9.921056 -9.913371 -9.911111 -9.908906 -9.906848 -9.902890 -9.901840 -9.901476 -9.900874 -9.900507 -9.899605 -9.896228 -9.895521 -9.880259 -0.958899 -0.939272 -0.844524 -0.776260 -0.768217 -0.708432 -0.705849 -0.680478 -0.669004 -0.668133 -0.644370 -0.625990 -0.612870 -0.597042 -0.564149 -0.548263 -0.541298 -0.536261 -0.517023 -0.481266 -0.464757 -0.453229 -0.450967 -0.437660 -0.425182 -0.413669 -0.407921 -0.404826 -0.399165 -0.396749 -0.384535 -0.380542 -0.378717 -0.375707 -0.369673 -0.367245 -0.363369 -0.353265 -0.350834 -0.338223 -0.332661 -0.327579 -0.320164 -0.315366 -0.306399 -0.298381 -0.295770 -0.293390 -0.286450 -0.283611 -0.274626 -0.243448 -0.222455 -0.221307 -0.215106 -0.203340 -0.191953 -0.161380 -0.036840 -0.034153 -0.032843 -0.027741 0.035550 0.059269 0.078758 0.084020 0.087546 0.094936 0.101124 0.105780 0.113932 0.114959 0.118130 0.125991 0.131720 0.132327 0.136552 0.140052 0.144451 0.148267 0.153306 0.156007 0.161475 0.165836 0.167265 0.170443 0.171775 0.174077 0.178691 0.181955 0.184358 0.188447 0.199038 0.204013 0.208531 0.213304 0.213987 0.225172 0.227446 0.233359 0.235867 0.243688 0.248613 0.255139 0.258571 0.266935 0.269814 0.277794 0.285149 0.287025 0.291066 0.297974 0.307933 0.308892 0.316553 0.323308 0.331426 0.335625 0.341980 0.345717 0.348232 0.357661 0.363464 0.371259 0.372914 0.378118 0.380424 0.382311 0.391723 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13234 0.85941 0.94072 0.91643 1.11626 1.24128 1.06672 0.31781 0.42998 0.28110 1.13234 0.85941 0.94076 0.91652 0.99584 1.20468 1.22372 0.19075 0.41273 0.42478 1.15941 0.83086 0.82900 0.76156 1.03334 1.03334 0.94057 0.23971 0.19403 0.07895 1.17435 0.81399 0.72495 0.65300 0.80956 0.86660 0.91744 0.06602 0.06721 0.11457 1.17430 0.81416 0.72677 0.66215 0.92854 0.83567 0.87266 0.19488 0.11596 0.13526 1.17437 0.81381 0.74952 0.44261 0.89457 0.90246 0.79161 -0.06730 -0.23232 0.18454 1.17423 0.81416 0.71947 0.66146 0.87077 0.89584 0.91657 0.11924 0.17438 0.21998 1.17438 0.81387 0.74947 0.43319 0.89518 0.90204 0.78740 -0.06570 -0.23884 0.18153 1.17430 0.81412 0.72846 0.67946 0.87861 0.94253 0.82382 0.10145 0.24863 0.11668 1.17426 0.81423 0.72609 0.69981 0.92840 0.89523 0.87986 0.22603 0.21577 0.16533 1.17433 0.81395 0.74531 0.58066 0.89914 0.92884 0.80560 0.13018 0.24872 0.25151 1.17434 0.81394 0.74578 0.58462 0.90337 0.93130 0.79597 0.12719 0.22003 0.24987 1.17442 0.81394 0.75678 0.40304 0.89252 0.85110 0.83283 -0.13720 -0.06452 0.02754 1.17441 0.81391 0.76210 0.35939 0.81024 0.90097 0.83129 -0.02148 -0.00720 0.18051 1.17441 0.81391 0.76273 0.35950 0.83317 0.86543 0.84319 -0.02155 0.00013 0.17456 1.17439 0.81402 0.75166 0.55822 0.90892 0.86572 0.83777 0.01390 0.23596 0.21137 1.17439 0.81405 0.75111 0.55601 0.91846 0.85775 0.83499 0.14241 0.17792 0.22546 1.17442 0.81414 0.75481 0.52439 0.91855 0.85286 0.83142 0.06382 0.10914 0.18669 1.17442 0.81415 0.75538 0.51907 0.90710 0.86406 0.83126 -0.00162 0.18453 0.17283 1.17442 0.81417 0.75498 0.53386 0.92709 0.85064 0.82408 0.14313 0.09388 0.12912 1.17438 0.81431 0.74646 0.69516 0.93516 0.94937 0.74128 0.19835 0.18632 0.08958 1.17438 0.81431 0.74644 0.69552 0.78378 0.96820 0.87402 0.11812 0.19589 0.16012 0.51725 0.26953 0.51730 0.25997 0.51501 0.24220 0.51129 0.26378 0.51170 0.25757 0.51301 0.26402 0.51434 0.27920 0.50980 0.25748 0.51104 0.26804 0.51190 0.26789 0.51234 0.22959 0.51187 0.23110 0.51209 0.22460 0.51630 0.25282 0.51639 0.25964 0.51636 0.25986 0.51610 0.25754 0.51424 0.25781 0.50965 0.23746 0.51280 0.26652 0.50955 0.23688 0.51280 0.26602 0.51427 0.25798 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 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 H H H H -0.302060 -0.301530 -0.100759 -0.207677 -0.460354 0.346124 -0.566107 0.367486 -0.508068 -0.725020 -0.578242 -0.546401 0.449547 0.195881 0.194528 -0.371931 -0.452572 -0.230231 -0.221170 -0.245361 -0.530384 -0.530792 0.213223 0.222723 0.242792 0.224934 0.230730 0.222967 0.206462 0.232719 0.220919 0.220211 0.258062 0.257031 0.263305 0.230883 0.223965 0.223782 0.226363 0.227953 0.252889 0.220684 0.253565 0.221179 0.227754 0.00000 2.77561584e-01 1.68196722e-01 -5.13205622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7055 0.4275 -0.1304 0.8352 -120.5546 -130.6895 -125.8035 -0.8915 -2.6182 1.2235 5.1279 -5.0070 -0.1209 -0.8915 -2.6182 1.2235 48.1006 -2.2250 -14.2259 -18.9830 36.4790 -3.6151 24.7487 5.4597 -3.5460 29.6447 -9370.8559 -1321.5380 -974.0141 45.4336 -162.8402 -18.8376 73.7712 -77.8690 75.5410 -2032.8868 -1847.1047 -373.0752 -7.1041 37.5044 -25.0441 0 -941.7226856 6.01E-9 3.349E-5 3.8124806,-3.7225636,-0.089917,-0.6627824,-1.946561,0.9096745 C01 [X(C19H23N1O2)] 0.2775616 0.1681967 -0.0513206 @ -0.000052441 0.000013383 0.000103174 -0.000104492 -0.000020596 -0.000050212 0.000041234 0.000023244 0.000025649 -0.000049150 0.000033695 -0.000011281 0.000047500 -0.000045440 -0.000121370 -0.000011223 -0.000003843 0.000023636 -0.000052841 0.000016143 -0.000020829 -0.000009897 -0.000031035 -0.000007945 0.000039016 -0.000028556 0.000076914 -0.000000818 0.000048361 -0.000020860 -0.000006446 -0.000019196 -0.000008958 -0.000010415 0.000042213 0.000006949 -0.000094522 0.000043382 -0.000039144 0.000056612 -0.000000814 -0.000015812 0.000076246 0.000012027 -0.000014042 0.000069584 -0.000030718 0.000004294 0.000078767 -0.000028330 -0.000007165 -0.000038521 0.000000800 0.000006713 -0.000020589 0.000012017 -0.000004472 -0.000003232 -0.000004965 -0.000003303 0.000016518 0.000042589 -0.000114710 0.000091074 -0.000031977 0.000082145 0.000004898 -0.000002492 -0.000010075 -0.000007957 -0.000004973 0.000053551 0.000002813 -0.000009691 0.000037199 -0.000004111 -0.000016044 0.000023979 0.000024685 0.000002394 0.000008033 -0.000019671 -0.000001905 -0.000028019 0.000022868 0.000000111 -0.000008815 0.000001815 -0.000018616 0.000004822 0.000001831 -0.000017344 -0.000000959 -0.000002112 -0.000000969 0.000013396 -0.000007172 0.000002592 0.000005967 -0.000013147 -0.000002876 0.000000602 -0.000010633 -0.000000774 -0.000011113 -0.000022089 0.000003433 0.000002447 -0.000005044 -0.000004129 -0.000002550 -0.000006433 -0.000000862 0.000000997 -0.000004277 -0.000003835 -0.000002505 -0.000001088 0.000002339 0.000006170 0.000008262 0.000001164 0.000018507 0.000000751 0.000002738 0.000014995 -0.000006130 0.000013047 -0.000010588 -0.000010394 0.000003799 -0.000007405 -0.000009628 0.000010508 0.000001992 274.2087999999998 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029856 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19537.inp" -scrdir="/scratch/" chk=000029856-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 000029856 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 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000194 0.000064 0.089014 0.025885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.357420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.8901176254 266 620 266 80 80 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 0 274.2087999999998 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936856 0.000000 6.221523 6.552375 0.000000 4.981163 5.802452 1.491417 0.000000 6.546525 6.262118 1.487678 2.459962 0.000000 3.741442 4.261960 2.530762 1.541360 2.874231 0.000000 5.791285 4.974239 2.532224 3.010146 1.551460 2.568351 0.000000 4.266079 3.742442 2.902318 2.583622 2.552060 1.423659 1.526150 0.000000 6.631380 6.923409 1.486694 2.488017 2.490080 3.242704 3.098867 3.506666 0.000000 5.454253 6.483386 2.505442 1.551004 3.133780 2.548264 3.932142 3.543469 3.797413 0.000000 2.428288 3.756802 3.818222 2.556311 4.285739 1.415686 3.857787 2.449241 4.373380 3.227383 0.000000 3.758531 2.427547 4.313034 3.872513 3.862879 2.446920 2.549672 1.417088 4.776429 4.714350 2.800841 0.000000 8.127395 8.186467 2.508207 3.835701 3.063511 4.666988 3.864291 4.698348 1.526382 4.913707 5.872430 5.941018 0.000000 1.417526 2.488427 4.979350 3.865315 5.181775 2.464820 4.374425 2.849261 5.440086 4.499215 1.407512 2.444561 6.899636 0.000000 2.489364 1.417224 5.182475 4.385787 5.007118 2.845457 3.856186 2.466625 5.620101 5.113380 2.443150 1.407693 6.939650 1.425345 0.000000 9.049712 9.233124 2.966256 4.329271 3.466578 5.443790 4.653904 5.579571 2.558545 5.021454 6.684260 6.914291 1.418453 7.827280 7.934271 0.000000 8.797012 8.563644 3.732477 5.000560 4.022405 5.559288 4.439966 5.356071 2.556073 6.209845 6.715736 6.408422 1.416455 7.570736 7.448440 2.440472 0.000000 10.421202 10.460055 4.340954 5.733324 4.623471 6.809462 5.749537 6.826241 3.857988 6.363525 8.071873 8.114020 2.458182 9.179102 9.204602 1.411807 2.819753 0.000000 10.205552 9.877295 4.901207 6.259930 5.058907 6.906118 5.582420 6.648939 3.859856 7.342399 8.101478 7.691263 2.460947 8.964661 8.792697 2.823863 1.414510 2.444444 0.000000 10.948696 10.756867 5.150458 6.571325 5.314106 7.449931 6.155903 7.296400 4.372458 7.412210 8.703431 8.463233 2.846697 9.692043 9.593413 2.451910 2.449750 1.415818 1.413463 0.000000 1.481157 3.125913 7.084364 5.969932 7.447733 4.707274 6.547805 5.076250 7.221305 6.676944 3.493377 4.400917 8.679010 2.437245 3.109026 9.744287 9.158150 11.073323 10.563523 11.449068 0.000000 3.117908 1.481255 7.461349 6.559618 7.138650 5.073245 5.968474 4.711823 8.030824 6.939813 4.396978 3.496262 9.334907 3.103574 2.436274 10.274428 9.833012 11.536267 11.148481 11.941916 3.518149 0.000000 5.015559 6.250789 2.096462 1.108873 3.381034 2.160831 3.902754 3.372079 2.533248 2.152791 2.725190 4.547085 3.930679 4.096063 4.853300 4.464473 5.067538 5.867171 6.341632 6.682168 5.872073 7.044683 0.000000 6.667438 6.458254 2.107177 2.672016 1.104973 3.133622 2.187752 2.930020 3.415368 2.758892 4.449890 4.155831 3.982895 5.349952 5.218780 4.097513 5.036563 5.209749 5.982093 6.059989 7.733474 7.129621 3.711892 0.000000 7.593276 7.143965 2.117098 3.405473 1.103763 3.928091 2.195573 3.494836 2.699591 4.042848 5.343489 4.717225 2.671046 6.215370 5.951160 2.894004 3.489824 3.829094 4.302778 4.449003 8.425436 8.077877 4.196833 1.777337 0.000000 6.279420 5.044883 3.467944 3.919910 2.190386 3.385036 1.107226 2.174204 4.137923 4.574346 4.566641 2.750403 4.717371 4.879873 4.123853 5.374525 5.199648 6.341111 6.198447 6.713281 7.069567 5.914818 4.896304 2.447526 2.604252 0.000000 6.214764 5.241731 2.922963 3.612012 2.187208 3.186319 1.109718 2.161273 2.936457 4.771775 4.393912 2.937090 3.506938 4.825341 4.232821 4.523198 3.749158 5.504124 4.891980 5.666316 6.750233 6.417707 4.301831 3.085998 2.441412 1.769774 0.000000 6.578968 7.304353 2.091721 2.595476 3.410205 3.513254 4.034743 4.130492 1.108992 3.851724 4.382159 5.357266 2.157648 5.547390 5.978693 2.969865 3.139506 4.250844 4.373629 4.825082 7.123303 8.377145 2.155865 4.192317 3.715262 5.109474 3.927116 0.000000 6.171577 6.205202 2.186455 2.880254 2.804822 3.084272 2.810453 3.089329 1.117284 4.363388 4.123234 4.157165 2.164874 4.967795 4.997105 3.456501 2.629877 4.618691 4.040277 4.856232 6.593908 7.427883 2.952915 3.832140 3.087208 3.868374 2.364462 1.778535 0.000000 6.439704 7.563368 2.714049 2.184309 3.522014 3.501371 4.623287 4.471125 3.913212 1.103662 4.205034 5.725628 4.804574 5.532809 6.179697 4.633418 6.188151 5.906713 7.195915 7.080546 7.624006 8.041676 2.482954 3.150579 4.216580 5.285903 5.379396 3.840975 4.704178 0.000000 4.887763 6.326238 3.462001 2.197654 4.118765 2.790138 4.680571 3.966760 4.615605 1.104637 2.953875 4.921020 5.852761 4.171006 5.015624 6.030419 7.117404 7.389405 8.304754 8.427072 6.182916 6.616570 2.487791 3.738546 5.088782 5.297599 5.527460 4.511383 5.067519 1.798279 0.000000 5.747072 6.374213 2.828777 2.210464 2.901969 2.827439 3.661880 3.441196 4.277517 1.104394 3.633848 4.537495 5.259533 4.706637 5.074830 5.306688 6.512078 6.573913 7.585585 7.616400 7.037892 6.734925 3.091208 2.188007 3.798957 4.056713 4.649874 4.576162 4.780094 1.793009 1.780223 0.000000 2.607437 4.631943 4.183239 2.766713 4.922163 2.189658 4.753035 3.451053 4.707060 3.204686 1.096697 3.897189 6.222299 2.148176 3.424531 6.934734 7.156290 8.342237 8.530625 9.058249 3.666753 5.119875 2.579256 5.032776 5.965077 5.522279 5.282133 4.465856 4.615733 4.038046 2.663181 3.848611 0.000000 4.634689 2.609520 4.966424 4.766873 4.249220 3.447846 2.763773 2.188312 5.364106 5.590758 3.896877 1.096315 6.341340 3.426475 2.150060 7.327291 6.641618 8.416644 7.830705 8.646946 5.125626 3.675815 5.502740 4.555328 4.932147 2.602085 2.980808 6.077022 4.676520 6.569263 5.885333 5.280469 4.993010 0.000000 8.784998 9.182271 2.656557 3.864975 3.297450 5.165242 4.693077 5.484017 2.738205 4.267614 6.369097 6.881157 2.165057 7.602806 7.828907 1.095964 3.425708 2.189349 3.919606 3.451764 9.611817 10.103926 4.027047 3.678550 2.931947 5.404235 4.814201 3.006475 3.794735 3.727402 5.274822 4.567804 6.523587 7.392262 0.000000 8.340368 7.974110 4.040644 5.124492 4.295134 5.403426 4.336401 5.100136 2.755854 6.490582 6.450949 5.976325 2.177306 7.151515 6.956635 3.435695 1.097692 3.917435 2.179082 3.442654 8.550867 9.317361 5.157943 5.381961 3.936703 5.116869 3.466865 3.314151 2.369187 6.628762 7.310712 6.811665 6.956237 6.163234 4.329837 0.000000 11.178661 11.298784 5.001289 6.338670 5.258302 7.524881 6.518777 7.602856 4.733216 6.744230 8.785745 8.927672 3.448904 9.947906 10.016234 2.176173 3.916010 1.096265 3.438507 2.180272 11.912775 12.306311 6.486836 5.663478 4.459491 7.040888 6.392780 5.053580 5.586578 6.148961 7.769814 6.911089 8.998719 9.244830 2.523803 5.013689 0.000000 10.815753 10.320305 5.847306 7.167388 5.925493 7.676757 6.251636 7.314597 4.733675 8.324654 8.830921 8.231638 3.450837 9.590446 9.331339 3.919960 2.178992 3.439760 1.096114 2.179655 11.055633 11.649574 7.235070 6.885182 5.167983 6.807604 5.432514 5.234849 4.719966 8.234864 9.266471 8.555042 9.304619 8.274898 5.015646 2.506174 4.347007 0.000000 12.038137 11.780475 6.215929 7.646092 6.310143 8.532554 7.145356 8.340030 5.468395 8.432974 9.795790 9.483423 3.942697 10.774735 10.641784 3.445507 3.444136 2.183921 2.181304 1.096001 12.524835 12.972542 7.759773 7.005165 5.383912 7.627032 6.637404 5.896952 5.931325 8.053906 9.459703 8.602901 10.151680 9.612290 4.360701 4.348981 2.514478 2.513792 0.000000 2.067750 3.931555 8.023323 6.824566 8.433664 5.633382 7.585804 6.091615 8.197112 7.396007 4.326453 5.415535 9.675251 3.332095 4.070781 10.704801 10.190009 12.051014 11.598409 12.463879 1.100858 3.985258 6.667369 8.657111 9.436707 8.087897 7.831114 8.025668 7.617859 8.318332 6.777372 7.777677 4.308080 6.125924 10.522608 9.594798 12.866425 12.100944 13.544067 0.000000 2.142681 2.436339 7.369339 6.395180 7.545815 4.997570 6.457812 5.055330 7.473308 7.182810 3.974907 4.124629 8.864921 2.719036 2.846002 9.995641 9.224167 11.280425 10.605122 11.561630 1.105122 2.965829 6.428934 7.868854 8.474836 6.862422 6.583029 7.515573 6.732463 8.179463 6.800210 7.422951 4.398974 4.644739 9.944623 8.543470 12.160219 11.023328 12.617593 1.813326 0.000000 2.131638 3.777683 6.770867 5.725844 7.295939 4.602060 6.474599 5.075784 6.709550 6.603416 3.469126 4.604453 8.144098 2.747135 3.514271 9.254123 8.564098 10.558864 9.961498 10.881968 1.106855 4.449731 5.462777 7.706254 8.222298 7.135635 6.551559 6.506646 6.059447 7.466281 6.179875 7.101064 3.536437 5.378664 9.181568 7.926489 11.426390 10.425976 11.949780 1.806997 1.809065 0.000000 2.422290 2.142132 7.537072 6.460176 7.402091 5.045288 6.384663 4.995711 8.136672 6.735398 4.113697 3.972237 9.528193 2.833941 2.713253 10.430091 10.125236 11.748424 11.482151 12.235947 2.961810 1.105057 6.829367 7.352657 8.410702 6.465406 6.893799 8.348823 7.608048 7.817926 6.250044 6.640520 4.631787 4.402719 10.180685 9.643863 12.491460 12.039390 13.293942 3.231792 2.708773 3.992810 0.000000 3.773566 2.131341 7.334584 6.494794 6.848155 5.079916 5.733224 4.613065 8.067408 6.704616 4.606414 3.477040 9.310539 3.513486 2.749522 10.145721 9.873634 11.382958 11.145117 11.847923 4.452129 1.106788 7.124257 6.699049 7.767924 5.516031 6.312715 8.504087 7.554450 7.802832 6.435804 6.333489 5.379688 3.550465 9.923232 9.449093 12.093340 11.688858 12.859374 4.940041 3.999294 5.344935 1.809146 0.000000 3.919648 2.067976 8.448796 7.597435 8.083320 6.088215 6.826257 5.638719 8.938215 8.030233 5.410121 4.330579 10.209551 4.063802 3.331305 11.203229 10.610031 12.435686 11.907371 12.765289 3.980257 1.100836 8.059789 8.114912 8.977913 6.712009 7.179009 9.299234 8.260269 9.131943 7.712675 7.818333 6.117427 4.319720 11.087726 10.024173 13.236678 12.338702 13.779758 4.305870 3.229062 4.934076 1.813594 1.807062 0.000000 C19H23NO2 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 0 274.2087999999998 AuxInfo=1/0/N:10,22,21,20,18,19,16,17,7,5,12,11,9,4,13,8,6,15,14,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3/rA:45OONCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s4;s6;s8;s9;s1s11;s2s12s14;s13;s13;s16;s17;s18s19;s1;s2;s4;s5;s5;s7;s7;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6890944 0.1180916 0.1137734 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= 15931 NPrTT= 80731 LenC2= 13529 LenP2D= 42488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.406675400775 -941.513779532144 -0.107104131370 -941.687143236326 -0.173363704181 -941.695865295644 -0.008722059318 -941.721834773661 -0.025969478017 -941.722544814776 -0.000710041114 -941.722595240055 -0.000050425280 -941.722608822004 -0.000013581949 -941.722688931470 -0.000080109466 -941.722693876371 -0.000004944900 -941.722691517925 0.000002358446 -941.722695042607 -0.000003524682 -941.722695092725 -0.000000050118 -941.722695093204 -0.000000000479 -941.722695093359 -0.000000000155 -941.722695093356 0.000000000003 -941.722695093355 0.000000000000 -941.722695093 17 9.369049999689e+02 -5.674077274093e+03 2.054559461406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 402652464 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= 740000000 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= 1.49D-14 1.00D-09 XBig12= 4.43D+02 8.43D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.17D+02 1.89D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.89D-01 5.04D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.85D-04 1.17D-03. 79 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.39D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.82D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.54D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.457 -1.955 194.426 19.814 2.048 155.790 465.650 -5.613 388.652 52.389 12.088 273.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6604.600S Wed May 3 01:38:30 2017 -18.77737 -18.77724 -13.98637 -9.95458 -9.95429 -9.93752 -9.93715 -9.93129 -9.92106 -9.91337 -9.91111 -9.90891 -9.90684 -9.90289 -9.90184 -9.90148 -9.90087 -9.90049 -9.89959 -9.89623 -9.89552 -9.88027 -0.95889 -0.93927 -0.84453 -0.77626 -0.76822 -0.70843 -0.70585 -0.68048 -0.66900 -0.66813 -0.64437 -0.62598 -0.61287 -0.59704 -0.56415 -0.54826 -0.54130 -0.53626 -0.51702 -0.48126 -0.46475 -0.45323 -0.45096 -0.43765 -0.42518 -0.41367 -0.40791 -0.40482 -0.39916 -0.39674 -0.38453 -0.38054 -0.37871 -0.37570 -0.36967 -0.36725 -0.36337 -0.35326 -0.35084 -0.33822 -0.33266 -0.32758 -0.32016 -0.31536 -0.30640 -0.29838 -0.29577 -0.29339 -0.28645 -0.28361 -0.27462 -0.24344 -0.22245 -0.22131 -0.21511 -0.20333 -0.19195 -0.16138 -0.03683 -0.03415 -0.03284 -0.02773 0.03556 0.05927 0.07876 0.08403 0.08754 0.09494 0.10113 0.10578 0.11394 0.11496 0.11812 0.12599 0.13172 0.13233 0.13655 0.14005 0.14445 0.14827 0.15331 0.15602 0.16149 0.16584 0.16726 0.17045 0.17179 0.17409 0.17869 0.18196 0.18436 0.18845 0.19903 0.20401 0.20854 0.21330 0.21399 0.22517 0.22745 0.23338 0.23588 0.24371 0.24861 0.25515 0.25858 0.26697 0.26982 0.27781 0.28515 0.28705 0.29107 0.29802 0.30794 0.30891 0.31659 0.32338 0.33144 0.33564 0.34199 0.34572 0.34826 0.35766 0.36348 0.37128 0.37293 0.37814 0.38045 0.38236 0.39177 0.39492 0.40562 0.40933 0.41281 0.41380 0.41735 0.41895 0.43099 0.44176 0.44893 0.45203 0.45820 0.46537 0.47083 0.48052 0.48441 0.49824 0.50379 0.50671 0.52259 0.54557 0.54871 0.55552 0.55929 0.58109 0.59306 0.60376 0.61564 0.61771 0.62945 0.63178 0.63822 0.65002 0.67283 0.69789 0.72113 0.72388 0.73905 0.75578 0.76839 0.77626 0.82743 0.84115 0.84412 0.85311 0.87943 0.88922 0.90232 0.90288 0.92550 0.92722 0.93415 0.94243 0.94899 0.96434 0.96928 0.98752 0.99667 1.01031 1.01689 1.03149 1.05100 1.05427 1.07051 1.07877 1.07934 1.08880 1.10577 1.11658 1.11963 1.12454 1.13471 1.13985 1.14627 1.16265 1.17633 1.18082 1.19803 1.20143 1.21248 1.22575 1.26082 1.26595 1.32775 1.35291 1.37605 1.40872 1.43495 1.50032 1.52699 1.56471 1.73026 1.76415 22.30681 22.34176 22.51621 22.53065 22.53884 22.54882 22.56145 22.58428 22.61030 22.61949 22.63980 22.65889 22.67669 22.69120 22.70638 22.71640 22.74035 22.78381 22.81440 31.55514 41.55587 41.56873 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 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 H H H H -0.302058 -0.301578 -0.100612 -0.208225 -0.460294 0.346690 -0.566192 0.367436 -0.508148 -0.725042 -0.578383 -0.546424 0.449579 0.195766 0.194739 -0.371884 -0.452681 -0.230271 -0.221104 -0.245346 -0.530359 -0.530766 0.213333 0.222693 0.242798 0.224953 0.230739 0.222987 0.206495 0.232754 0.220943 0.220225 0.258038 0.256977 0.263287 0.230910 0.223990 0.223754 0.226357 0.227947 0.252860 0.220662 0.253545 0.221164 0.227744 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 O O N C C C C C C C C C C C C C C C C C C C -0.302058 -0.301578 -0.100612 0.005108 0.005197 0.346690 -0.110500 0.367436 -0.078666 -0.051120 -0.320345 -0.289448 0.449579 0.195766 0.194739 -0.108597 -0.221771 -0.006281 0.002649 -0.018988 0.171110 0.171687 0.00000 2.78068455e-01 -1.74624055e-01 -5.86994346e-03 3.01457397e+02 -1.95527881e+00 1.94425886e+02 1.98136359e+01 2.04773537e+00 1.55790232e+02 -9.3343 -0.0002 0.0005 0.0009 3.8816 9.3953 21.0799 28.8093 36.4847 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 20.8293 28.7550 36.4727 56.6893 72.0916 100.4795 106.9385 127.3382 139.2941 153.2703 162.4862 169.7620 197.6992 210.6010 220.8233 244.7491 257.2530 276.4178 296.9430 320.1589 346.6542 367.4294 400.6119 406.5918 411.6905 458.8233 465.6958 494.2606 508.0309 509.7113 579.8021 599.9112 616.9289 646.5919 657.2501 705.0153 707.8357 720.6276 727.8191 744.0452 747.5473 783.8849 810.8910 860.3419 872.8687 890.7883 894.5723 899.8335 917.1859 949.1584 957.6769 981.0578 982.5254 988.6795 991.6884 1001.3430 1013.6180 1025.5244 1042.2467 1061.3695 1080.4704 1086.0015 1114.3556 1116.5796 1117.8976 1142.8632 1149.6389 1153.3184 1166.3698 1169.6357 1179.5703 1180.4122 1193.3333 1211.1335 1226.5575 1234.7779 1263.5278 1272.7069 1277.8340 1303.2104 1321.5326 1341.6823 1347.7423 1363.7712 1374.7075 1375.5438 1386.1641 1393.4020 1424.3157 1439.6990 1443.3864 1450.2391 1456.1007 1457.1376 1459.0616 1469.8808 1475.1089 1477.9108 1480.6102 1484.2102 1486.3484 1488.1482 1566.5199 1594.0113 1614.4126 1614.5491 2877.8360 2962.0548 2968.6144 2970.4240 2978.3635 2986.1216 2986.8697 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