Gaussian 09 GINC-KIMIK2031 CBGUSER 000102979 EM64L-G09RevD.01 30-Jul-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 310.2441999999998 0 1 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8079.inp" -scrdir="/scratch/" chk=000102979.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 000102979 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 16 14 14 14 12 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 14.0030740 14.0030740 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 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 2 2 2 0 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 11 9 10 30 7 33 34 11 14 35 6 7 26 27 8 10 11 28 9 12 13 29 15 31 16 32 18 20 16 36 37 18 19 22 38 21 23 21 39 40 24 41 25 42 25 43 44 1.2283 1.3769 1.369 1.0107 1.4639 1.0192 1.0192 1.4042 1.3953 1.0178 1.5039 1.5376 1.0986 1.0986 1.4072 1.3603 1.5308 1.096 1.3965 1.409 1.3994 1.081 1.3996 1.086 1.3979 1.0847 1.3951 1.3916 1.3936 1.0867 1.087 1.4044 1.4151 1.4045 1.0891 1.4043 1.4046 1.3952 1.0807 1.0881 1.3952 1.0881 1.3951 1.088 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 7 7 33 11 11 14 6 6 6 7 7 26 5 5 8 3 3 3 5 5 11 6 6 9 2 2 8 2 2 6 1 1 4 8 8 15 9 9 16 4 4 18 12 12 16 13 13 15 18 18 19 14 14 17 17 17 21 14 14 21 19 19 20 17 17 24 19 19 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 30 30 33 34 34 14 35 35 7 26 27 26 27 27 8 10 10 5 11 28 11 28 28 9 12 12 8 13 13 6 29 29 4 7 7 15 31 31 16 32 32 18 20 20 16 36 36 15 37 37 19 22 22 17 38 38 21 23 23 21 39 39 20 40 40 24 41 41 25 42 42 25 43 43 24 44 44 110.1741 124.8605 124.9653 109.8875 110.1501 106.6877 128.2418 116.8084 114.9498 113.2271 108.8014 108.8149 110.255 109.4446 106.0358 125.6833 124.8075 109.5092 109.9294 107.0031 108.5867 110.8006 110.5086 109.9239 106.1906 135.0451 118.7643 107.1087 130.2197 122.6716 107.0174 120.6248 132.3578 126.3981 121.5705 112.011 119.2035 121.1572 119.638 117.5443 121.4702 120.9856 120.001 119.972 120.0269 120.7779 119.5158 119.7062 121.0385 119.4101 119.5514 119.2792 121.4464 119.2744 120.6896 119.5755 119.7349 119.2717 119.2761 121.4522 120.0598 124.4046 115.5348 120.6728 120.4643 118.8628 120.683 120.5451 118.772 120.675 120.5356 118.7894 120.0407 119.9568 120.0025 120.0509 119.942 120.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 30 30 9 9 30 30 33 33 33 34 34 34 14 14 35 35 11 11 35 35 7 7 26 26 27 27 6 6 6 26 26 26 27 27 27 5 5 10 10 5 5 8 8 3 3 5 5 28 28 6 6 12 12 6 6 9 9 2 2 8 8 8 8 31 31 9 9 32 32 4 4 20 20 4 4 18 18 12 12 36 36 19 19 22 22 18 18 22 22 18 18 19 19 17 17 23 23 17 17 21 21 14 14 39 39 17 17 41 41 19 19 42 42 22 22 43 43 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 8 13 8 13 6 29 6 29 5 11 28 5 11 28 1 7 1 7 18 20 18 20 8 10 8 10 8 10 3 11 28 3 11 28 3 11 28 9 12 9 12 2 29 2 29 1 4 1 4 1 4 2 13 2 13 15 31 15 31 16 32 16 32 16 36 16 36 15 37 15 37 17 38 17 38 21 39 21 39 13 37 13 37 14 38 14 38 21 23 21 23 24 41 24 41 20 40 20 40 25 42 25 42 19 40 19 40 25 43 25 43 24 44 24 44 23 44 23 44 0.011 -179.9916 -179.97 0.0274 -0.0086 -179.9349 179.9723 0.046 -177.2598 -56.8702 61.7361 -60.0007 60.3889 178.9952 1.6352 -179.9979 -178.3044 0.0625 -178.8229 1.2133 1.1177 -178.8462 -89.9772 89.9962 32.9846 -147.0421 148.0897 -31.937 -179.2406 62.6944 -59.3986 58.6052 -59.4599 178.4472 -57.6603 -175.7254 62.1817 179.9805 -0.0266 0.0037 179.9966 -179.9742 -0.06 0.0029 179.917 -32.6411 148.9017 87.1909 -91.2663 -150.3751 31.1677 -0.0088 179.9935 179.9969 -0.0007 -179.9944 -0.4036 -0.0022 179.5886 -179.9937 -0.0284 0.0033 179.9687 0.0024 179.9872 -179.5947 0.3901 -0.0031 179.9682 -179.9686 0.0026 -179.9335 0.1276 0.0304 -179.9086 179.9595 0.2913 -0.0044 -179.6726 0.0003 -179.9709 -179.9845 0.0443 -0.0457 179.8932 -179.9904 -0.0516 0.0351 -179.9988 179.9811 -0.0529 179.9949 -0.015 0.0502 -179.9597 -0.0099 179.9196 -179.9751 -0.0457 0.0234 -179.9828 179.9887 -0.0175 -0.0057 -179.9363 179.6909 -0.2397 -0.017 179.9857 179.9927 -0.0045 0.0099 179.99 -179.984 -0.004 -0.0134 -179.9934 179.9839 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15541 LenP2D= 49060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.54D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00383 0.00511 0.00836 0.01555 0.01617 0.01655 0.01731 0.01980 0.01996 0.02000 0.02013 0.02035 0.02042 0.02048 0.02054 0.02084 0.02089 0.02090 0.02092 0.02092 0.02094 0.02096 0.02107 0.02126 0.02136 0.02145 0.02160 0.02164 0.02169 0.02176 0.02181 0.02203 0.02386 0.02515 0.03316 0.03727 0.04351 0.04706 0.05418 0.05739 0.06045 0.09365 0.13189 0.13751 0.15704 0.15890 0.15985 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16010 0.16032 0.16079 0.16984 0.18922 0.22000 0.22007 0.22130 0.22292 0.22535 0.22658 0.23270 0.23371 0.23752 0.23862 0.24383 0.24476 0.24768 0.24867 0.25315 0.25961 0.29324 0.30609 0.32885 0.33806 0.33909 0.34116 0.34922 0.35009 0.35039 0.35052 0.35170 0.35212 0.35261 0.35271 0.35339 0.35421 0.35496 0.35921 0.36481 0.37636 0.39453 0.39791 0.41076 0.41305 0.41550 0.41864 0.43156 0.44086 0.44311 0.44364 0.44464 0.44653 0.44705 0.45383 0.45518 0.45706 0.45748 0.45787 0.45878 0.46080 0.46290 0.46665 0.47363 0.47775 0.51350 0.53866 0.55327 0.85558 RFO step: Lambda=-6.35175419D-08. 1 2 3 0.00183223 0.00000208 0.00000000 0.00000064 0.00000031 0.00000031 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 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 2.40252 2.64734 2.65228 1.92240 2.79011 1.94320 1.94645 2.62612 2.69196 1.93454 2.85204 2.95264 2.09398 2.08792 2.75347 2.63998 2.93529 2.09365 2.72232 2.68679 2.67014 2.05812 2.65949 2.07046 2.66338 2.07114 2.65220 2.71750 2.69694 2.07008 2.07071 2.69977 2.73914 2.71316 2.07599 2.70872 2.70838 2.63311 2.06199 2.07228 2.63917 2.07272 2.64033 2.07250 2.70671 2.07062 2.07018 1.90519 2.18850 2.18883 1.96761 1.92877 1.91564 2.26092 2.01057 2.00895 2.01029 1.92769 1.93113 1.87835 1.84115 1.86808 2.22878 2.19731 1.85691 1.89869 1.94397 1.88588 1.92301 1.88595 1.92492 1.87668 2.33179 2.07468 1.86911 2.27564 2.13841 1.91686 2.11256 2.25350 2.17380 2.09959 2.00974 2.07443 2.10700 2.10172 2.04741 2.12512 2.11065 2.05902 2.12972 2.09440 2.11647 2.08765 2.07904 2.11497 2.08472 2.08350 2.07792 2.13152 2.07375 2.11424 2.09684 2.07208 2.06663 2.07977 2.13679 2.08517 2.07424 2.12377 2.12801 2.07253 2.08264 2.10712 2.07732 2.09874 2.10808 2.07456 2.10054 2.10165 2.09599 2.08554 2.09600 2.09950 2.08769 0.00655 -3.12750 3.11067 -0.02338 -0.00655 3.11259 -3.11067 0.00848 2.96428 -1.19597 0.92085 -1.16802 0.95491 3.07173 -0.01420 3.13832 -3.07136 0.08116 -3.09422 0.05774 -0.03700 3.11496 -1.51428 1.65045 0.61786 -2.50059 2.68312 -0.43533 -2.97816 1.16936 -0.93477 1.14659 -0.98907 -3.09320 -0.84333 -2.97899 1.20006 -3.12176 0.00907 0.00030 3.13113 3.12626 0.00946 0.00375 -3.11305 -0.74840 2.38277 1.36034 -1.79167 -2.84230 0.28887 -0.00419 3.13058 -3.13688 -0.00211 -3.12587 0.02315 0.00400 -3.13016 3.13242 -0.00699 -0.00061 -3.14002 -0.00331 -3.13647 3.13087 -0.00229 0.00140 3.13987 3.14083 -0.00388 -3.13052 0.01735 0.00092 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0.00006 -0.00001 -0.00006 -0.00003 0.00017 0.00009 -0.00016 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00008 0.00007 0.00002 0.00005 0.00005 -0.00011 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00013 -0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00005 0.00005 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00024 -0.00015 -0.00005 -0.00007 0.00013 0.00011 -0.00027 -0.00011 -0.00036 -0.00061 -0.00045 -0.00070 -0.00010 0.00026 0.00015 0.00052 -0.00035 -0.00022 -0.00061 -0.00048 0.00021 0.00035 0.00025 0.00039 0.00012 0.00026 -0.00069 -0.00071 -0.00067 -0.00066 -0.00068 -0.00064 -0.00061 -0.00064 -0.00060 -0.00005 -0.00003 -0.00017 -0.00015 0.00002 0.00004 0.00014 0.00016 0.00058 0.00024 0.00065 0.00030 0.00076 0.00042 0.00014 0.00006 0.00012 0.00004 -0.00009 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-0.00006 0.00001 -0.00011 0.00016 0.00003 -0.00006 -0.00003 -0.00004 0.00002 0.00002 0.00004 0.00006 0.00006 -0.00002 0.00006 -0.00019 0.00001 -0.00005 0.00004 -0.00002 0.00007 -0.00004 -0.00004 0.00008 -0.00004 0.00007 0.00000 -0.00007 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00008 0.00012 -0.00004 -0.00004 0.00007 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00021 0.00023 0.00005 -0.00006 0.00002 0.00002 -0.00009 0.00006 0.00002 -0.00009 0.00007 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00019 -0.00009 -0.00027 -0.00017 0.00015 -0.00007 0.00023 0.00001 -0.00017 -0.00013 -0.00029 -0.00050 -0.00047 -0.00063 -0.00037 -0.00003 0.00025 0.00058 -0.00014 0.00001 -0.00076 -0.00060 0.00039 0.00051 0.00036 0.00048 0.00035 0.00047 -0.00141 -0.00150 -0.00129 -0.00130 -0.00139 -0.00118 -0.00125 -0.00134 -0.00113 0.00003 0.00012 -0.00007 0.00002 -0.00015 0.00010 -0.00005 0.00020 -0.00002 -0.00034 0.00005 -0.00027 -0.00001 -0.00033 0.00016 0.00007 0.00008 -0.00001 -0.00013 -0.00017 -0.00004 -0.00007 -0.00009 -0.00010 0.00002 0.00001 0.00007 0.00003 0.00010 0.00006 0.00000 0.00003 0.00001 0.00004 0.00013 0.00015 -0.00003 0.00000 -0.00014 -0.00012 0.00002 0.00004 -0.00005 -0.00008 -0.00001 -0.00004 0.00005 0.00002 -0.00002 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 -0.00001 0.00006 0.00004 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 2.40261 2.64738 2.65227 1.92239 2.79008 1.94323 1.94649 2.62612 2.69200 1.93455 2.85195 2.95265 2.09402 2.08792 2.75349 2.63999 2.93530 2.09367 2.72229 2.68677 2.67012 2.05814 2.65948 2.07049 2.66338 2.07114 2.65220 2.71762 2.69695 2.07008 2.07070 2.69972 2.73919 2.71320 2.07600 2.70869 2.70839 2.63307 2.06200 2.07230 2.63912 2.07273 2.64029 2.07251 2.70675 2.07062 2.07018 1.90523 2.18852 2.18878 1.96745 1.92871 1.91550 2.26102 2.01050 2.00888 2.01030 1.92758 1.93129 1.87839 1.84109 1.86805 2.22875 2.19733 1.85693 1.89873 1.94404 1.88594 1.92298 1.88601 1.92473 1.87668 2.33174 2.07472 1.86909 2.27571 2.13837 1.91683 2.11264 2.25345 2.17387 2.09959 2.00967 2.07444 2.10697 2.10175 2.04743 2.12511 2.11064 2.05895 2.12983 2.09436 2.11643 2.08771 2.07902 2.11498 2.08475 2.08346 2.07793 2.13154 2.07371 2.11427 2.09687 2.07203 2.06659 2.07977 2.13683 2.08515 2.07403 2.12400 2.12806 2.07247 2.08266 2.10715 2.07723 2.09881 2.10811 2.07447 2.10061 2.10165 2.09603 2.08550 2.09599 2.09954 2.08766 0.00636 -3.12758 3.11039 -0.02355 -0.00641 3.11251 -3.11043 0.00849 2.96412 -1.19610 0.92056 -1.16853 0.95444 3.07110 -0.01457 3.13829 -3.07111 0.08174 -3.09436 0.05775 -0.03776 3.11436 -1.51388 1.65097 0.61822 -2.50011 2.68348 -0.43486 -2.97957 1.16786 -0.93606 1.14529 -0.99046 -3.09438 -0.84458 -2.98033 1.19893 -3.12172 0.00920 0.00023 3.13115 3.12612 0.00956 0.00371 -3.11285 -0.74842 2.38243 1.36040 -1.79194 -2.84231 0.28854 -0.00403 3.13065 -3.13680 -0.00211 -3.12600 0.02299 0.00396 -3.13023 3.13233 -0.00709 -0.00059 -3.14001 -0.00325 -3.13645 3.13097 -0.00223 0.00140 3.13990 3.14084 -0.00384 -3.13040 0.01750 0.00090 -3.13439 3.12867 -0.01589 -0.00219 3.13644 0.00051 -3.13799 3.13375 -0.00475 0.00142 3.13679 -3.14118 -0.00580 -0.00241 3.13983 3.14015 -0.00079 -3.13986 0.00253 0.00074 -3.14006 0.00115 -3.13944 -3.14112 0.00148 0.00027 3.14147 -3.14064 0.00056 0.00114 -3.14145 -3.13739 0.00319 -0.00014 -3.14149 3.14064 -0.00070 0.00033 3.14159 -3.14086 0.00040 -0.00040 3.14152 3.14095 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.007209 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205675e-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 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 11 9 10 30 7 33 34 11 14 35 6 7 26 27 8 10 11 28 9 12 13 29 15 31 16 32 18 20 16 36 37 18 19 22 38 21 23 21 39 40 24 41 25 42 25 43 44 1.2714 1.4009 1.4035 1.0173 1.4765 1.0283 1.03 1.3897 1.4245 1.0237 1.5092 1.5625 1.1081 1.1049 1.4571 1.397 1.5533 1.1079 1.4406 1.4218 1.413 1.0891 1.4073 1.0956 1.4094 1.096 1.4035 1.438 1.4272 1.0954 1.0958 1.4287 1.4495 1.4357 1.0986 1.4334 1.4332 1.3934 1.0912 1.0966 1.3966 1.0968 1.3972 1.0967 1.4323 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 7 7 33 11 11 14 6 6 6 7 7 26 5 5 8 3 3 3 5 5 11 6 6 9 2 2 8 2 2 6 1 1 4 8 8 15 9 9 16 4 4 18 12 12 16 13 13 15 18 18 19 14 14 17 17 17 21 14 14 21 19 19 20 17 17 24 19 19 25 22 22 25 23 23 24 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 30 30 33 34 34 14 35 35 7 26 27 26 27 27 8 10 10 5 11 28 11 28 28 9 12 12 8 13 13 6 29 29 4 7 7 15 31 31 16 32 32 18 20 20 16 36 36 15 37 37 19 22 22 17 38 38 21 23 23 21 39 39 20 40 40 24 41 41 25 42 42 25 43 43 24 44 44 109.1595 125.3917 125.4108 112.7357 110.5101 109.7579 129.5412 115.1973 115.1041 115.1811 110.4482 110.6456 107.6217 105.4904 107.0331 127.6999 125.8967 106.3931 108.787 111.3815 108.053 110.1801 108.0568 110.2898 107.5256 133.6017 118.8701 107.0922 130.3845 122.5218 109.8282 121.0409 129.1158 124.5495 120.2979 115.1496 118.8564 120.7224 120.4199 117.308 121.7607 120.9312 117.9733 122.0237 120.0003 121.2646 119.6133 119.1204 121.1787 119.4455 119.3756 119.0561 122.1268 118.8171 121.1373 120.1404 118.7214 118.4089 119.1618 122.4293 119.4713 118.8453 121.6832 121.9259 118.7474 119.3267 120.7293 119.0216 120.2491 120.7843 118.8638 120.3519 120.4156 120.0916 119.4928 120.0919 120.2924 119.6157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 30 30 9 9 30 30 33 33 33 34 34 34 14 14 35 35 11 11 35 35 7 7 26 26 27 27 6 6 6 26 26 26 27 27 27 5 5 10 10 5 5 8 8 3 3 5 5 28 28 6 6 12 12 6 6 9 9 2 2 8 8 8 8 31 31 9 9 32 32 4 4 20 20 4 4 18 18 12 12 36 36 19 19 22 22 18 18 22 22 18 18 19 19 17 17 23 23 17 17 21 21 14 14 39 39 17 17 41 41 19 19 42 42 22 22 43 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 8 13 8 13 6 29 6 29 5 11 28 5 11 28 1 7 1 7 18 20 18 20 8 10 8 10 8 10 3 11 28 3 11 28 3 11 28 9 12 9 12 2 29 2 29 1 4 1 4 1 4 2 13 2 13 15 31 15 31 16 32 16 32 16 36 16 36 15 37 15 37 17 38 17 38 21 39 21 39 13 37 13 37 14 38 14 38 21 23 21 23 24 41 24 41 20 40 20 40 25 42 25 42 19 40 19 40 25 43 25 43 24 44 24 44 23 44 23 0.375 -179.1924 178.2281 -1.3393 -0.3755 178.3382 -178.2281 0.4857 169.841 -68.524 52.761 -66.9229 54.7121 175.9971 -0.8136 179.8125 -175.9758 4.6503 -177.2857 3.3081 -2.1198 178.474 -86.7616 94.5641 35.4008 -143.2735 153.7317 -24.9426 -170.636 66.9995 -53.5584 65.695 -56.6696 -177.2275 -48.3192 -170.6838 68.7583 -178.8634 0.5199 0.0172 179.4005 179.1216 0.542 0.215 -178.3646 -42.8801 136.5227 77.9419 -102.6553 -162.8515 16.5513 -0.2399 179.3693 -179.7299 -0.1207 -179.0991 1.3267 0.2294 -179.3449 179.4745 -0.4006 -0.0351 -179.9102 -0.1899 -179.7068 179.3857 -0.1312 0.0802 179.9013 179.9563 -0.2225 -179.3658 0.9939 0.0529 -179.5874 179.2678 -0.9035 -0.1266 179.7021 0.0323 -179.789 179.5515 -0.2698 0.0785 179.7237 -179.975 -0.3298 -0.1348 179.9027 179.9169 -0.0455 -179.9041 0.1418 0.0426 -179.9115 0.0628 -179.8788 -179.976 0.0823 0.0154 179.9928 -179.9454 0.0319 0.0676 -179.9911 -179.756 0.1853 -0.0089 -179.9936 179.9447 -0.0401 0.0187 180.0001 -179.9583 0.0231 -0.0224 179.9961 179.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.768317 0.000000 2.712479 5.845420 0.000000 2.351026 4.310422 3.598757 0.000000 3.226701 3.651436 2.457985 3.258754 0.000000 3.914541 2.194249 3.810898 3.159399 1.503926 0.000000 2.412625 4.476846 1.463870 2.434351 1.537625 2.539697 0.000000 3.994541 2.231011 4.733617 3.213309 2.590553 1.407208 3.448689 0.000000 5.236992 1.376870 5.902519 3.977346 3.703645 2.241977 4.527180 1.396529 0.000000 5.100875 1.368994 4.677545 3.890173 2.539285 1.360344 3.402614 2.260387 2.251675 0.000000 1.228307 4.800581 2.407632 1.404166 2.525711 3.048830 1.530760 3.345585 4.467176 4.081609 0.000000 3.641984 3.557591 5.062364 3.435810 3.289328 2.602261 3.965676 1.409000 2.414400 3.655114 3.415569 0.000000 6.049004 2.518411 7.114059 4.791958 4.988603 3.587667 5.744907 2.453269 1.399392 3.621611 5.424137 2.830550 0.000000 2.998784 5.015236 4.848405 1.395334 4.536684 4.239814 3.794749 3.887928 4.444644 4.918519 2.518761 3.781841 4.883959 0.000000 4.706796 4.121633 6.415489 4.328797 4.667816 3.800623 5.293695 2.422539 2.763924 4.612637 4.571146 1.399641 2.430004 4.263770 0.000000 5.798793 3.723048 7.309829 4.921121 5.356575 4.174836 6.042136 2.800412 2.391960 4.597198 5.442525 2.428428 1.397855 4.782524 1.393580 0.000000 5.353965 6.146947 7.243832 3.705522 6.762003 6.126267 6.137546 5.504386 5.530241 6.492528 4.948058 5.359104 5.438908 2.432784 5.245754 5.285687 0.000000 4.378181 5.031326 5.988479 2.416595 5.453958 4.854532 4.815271 4.421455 4.553660 5.211640 3.756861 4.498978 4.775307 1.395095 4.703061 4.834418 1.404361 0.000000 5.269953 7.085697 7.520492 4.204043 7.242009 6.773845 6.577581 6.048050 6.284970 7.365147 5.191501 5.581097 6.121470 2.808709 5.373776 5.656146 1.415140 2.432850 0.000000 2.848612 6.113074 5.246273 2.413244 5.214651 5.117823 4.461165 4.614503 5.340931 6.007030 2.961596 4.085604 5.622678 1.391633 4.417980 5.182734 2.808246 2.413705 2.432683 0.000000 4.172372 7.056673 6.626360 3.689062 6.556882 6.326966 5.849030 5.650598 6.189705 7.140906 4.356276 5.003072 6.193433 2.414220 4.980297 5.600512 2.432744 2.788623 1.404346 1.395228 0.000000 6.702060 6.639330 8.426843 4.866634 7.814478 7.019409 7.253377 6.390134 6.136539 7.161835 6.192457 6.381522 5.880467 3.723877 6.121864 5.869340 1.404456 2.450040 2.432872 4.212632 3.712030 0.000000 6.569639 8.280620 8.891643 5.608533 8.620767 8.108086 7.977405 7.295124 7.432306 8.667669 6.573599 6.746746 7.081003 4.213208 6.337731 6.515270 2.432992 3.712228 1.404570 3.724009 2.450195 2.788770 0.000000 7.754205 7.900835 9.659791 6.114255 9.098461 8.308214 8.534362 7.575376 7.304836 8.492062 7.380228 7.414874 6.873237 4.865574 6.977161 6.698703 2.432845 3.723871 2.808595 5.060485 4.212869 1.395163 2.414068 0.000000 7.697356 8.639641 9.865431 6.423496 9.454833 8.788875 8.850818 7.972864 7.882557 9.165687 7.542851 7.574488 7.416680 5.060742 7.072705 6.990364 2.808550 4.212841 2.432797 4.865422 3.723868 2.413995 1.395104 1.391706 0.000000 3.055408 4.277571 2.705533 3.725470 1.098558 2.129216 2.177314 2.751332 4.039998 3.349454 2.769528 3.015160 5.174532 4.857246 4.395079 5.292042 7.120063 5.910374 7.413400 5.271281 6.582940 8.258686 8.752900 9.469503 9.688446 0.000000 4.165023 3.980829 2.685686 4.202112 1.098570 2.129399 2.166977 3.403391 4.324322 2.701745 3.473445 4.240922 5.671641 5.533088 5.591793 6.182635 7.726677 6.380908 8.277068 6.267212 7.620634 8.719215 9.663733 10.036748 10.459437 1.755117 0.000000 3.243573 4.339602 2.089750 2.523557 2.178647 2.800589 1.096049 3.842702 4.656041 3.238276 2.165186 4.605013 5.914145 3.892992 5.858386 6.408994 6.049138 4.672013 6.682029 4.803984 6.140315 7.030428 8.081187 8.364551 8.825428 3.087111 2.523155 0.000000 5.733337 2.133182 4.824247 4.510339 2.979232 2.236220 3.702951 3.326133 3.267076 1.081004 4.653961 4.704891 4.589125 5.628263 5.693373 5.644249 7.193517 5.872313 8.143167 6.782379 7.948958 7.794760 9.458617 9.157390 9.908729 3.913694 2.774495 3.303748 0.000000 6.719206 1.010693 6.716824 5.100724 4.579995 3.168289 5.353472 3.205969 2.123226 2.116957 5.708944 4.474796 2.868173 5.716279 4.863880 4.222506 6.559287 5.522681 7.609549 6.878297 7.734864 6.854650 8.736142 8.088169 8.947466 5.251553 4.793902 5.083202 2.500960 0.000000 2.942159 4.410047 4.527238 3.449326 3.134092 2.967454 3.677861 2.179045 3.409248 4.226499 3.038228 1.086048 3.916401 3.869246 2.154509 3.406833 5.717096 4.857391 5.742210 3.905827 4.915768 6.883303 6.924949 7.887165 7.905306 2.581898 4.120819 4.515753 5.197003 5.378916 0.000000 7.054887 2.857504 8.026318 5.610646 5.875186 4.410330 6.623006 3.436373 2.172461 4.154958 6.361293 3.915206 1.084656 5.635125 3.415500 2.166014 5.844161 5.294041 6.643754 6.447945 6.907252 6.038822 7.493770 6.965534 7.638387 6.147814 6.468573 6.670229 4.988689 2.819163 5.001044 0.000000 2.779596 6.503592 1.019222 3.655483 3.350639 4.573455 2.048614 5.417993 6.548839 5.385086 2.574373 5.680231 7.711431 4.779992 6.971077 7.871655 7.107859 5.914871 7.330835 5.100309 6.428539 8.296199 8.670023 9.489668 9.654883 3.633078 3.636391 2.391696 5.504091 7.344724 5.128293 8.609717 0.000000 2.475979 6.225512 1.019180 3.969319 2.663320 4.071396 2.051716 4.809212 6.099541 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4.663220 4.122065 4.920952 6.160790 6.407336 4.418372 5.959640 5.837652 5.230971 5.868836 5.998696 6.567304 2.303133 5.800246 6.093241 0.000000 2.197908 6.911148 4.931587 2.731547 5.065137 5.354192 4.310363 4.956440 6.069263 6.543790 2.769955 4.152182 6.489677 2.184634 4.712659 5.873903 3.952187 3.438442 3.467610 1.091160 2.174683 5.387768 4.684197 6.205037 5.912619 4.845097 6.080645 4.888935 7.325410 7.834290 3.477377 7.478041 5.003517 4.728616 3.738063 4.569733 6.513766 4.347331 0.000000 4.700706 8.554085 7.385140 4.653148 7.417483 7.432595 6.696544 6.727598 7.545601 8.492145 5.145265 5.756834 7.553278 3.440105 5.741257 6.691202 3.467863 3.921919 2.183830 2.154260 1.096603 4.663003 2.740641 4.921856 4.131249 7.222326 8.471793 7.113129 9.350585 9.368395 5.316839 8.394564 7.349221 7.213963 5.493915 5.281538 6.972569 5.020474 2.503741 0.000000 7.135407 7.140595 8.509888 5.040703 8.023834 7.344531 7.327960 6.822307 6.704685 7.511339 6.422913 6.836007 6.618945 4.137097 6.735895 6.627573 2.189151 2.739118 3.475534 4.937163 4.661823 1.096837 3.936758 2.167225 3.451945 8.559154 8.867435 6.902540 8.109252 7.434546 7.215749 6.860826 8.398341 9.007148 4.807372 7.048536 6.870982 2.504307 6.008031 5.618337 0.000000 7.000188 9.798994 9.522114 6.339164 9.406293 9.154740 8.683034 8.313006 8.791026 9.995756 7.185065 7.444373 8.512674 4.928023 7.095034 7.664978 3.475538 4.662043 2.185049 4.131441 2.742661 3.936638 1.096720 3.450167 2.168776 9.361377 10.467401 8.882346 10.859492 10.449683 7.285326 9.124860 9.418906 9.496983 6.936520 6.633102 7.667788 5.618056 4.846875 2.513153 5.033475 0.000000 8.878938 9.331706 10.643300 7.091572 10.217232 9.548825 9.519547 8.826537 8.702672 9.817670 8.409708 8.561394 8.333083 5.906165 8.173199 8.055057 3.455764 4.667935 3.944556 6.206693 5.377539 2.164623 3.437765 1.095726 2.190318 10.610361 11.138489 9.220180 10.497656 9.610185 8.882523 8.504285 10.495580 11.019974 7.072463 8.207768 8.005959 4.828255 7.283174 6.000225 2.498513 4.347878 0.000000 8.829635 10.470953 11.067591 7.598193 10.794355 10.304306 10.076835 9.447254 9.589040 10.871439 8.716602 8.815333 9.154786 6.206059 8.327509 8.505705 3.950783 5.379210 3.455482 5.909947 4.675836 3.440645 2.167125 2.191463 1.095494 10.947933 11.815882 10.034859 11.676381 10.924859 8.915294 9.510579 10.923868 11.228006 7.909959 8.037002 8.362572 5.998329 6.842048 4.841122 4.348333 2.503970 2.513141 0.000000 0.3242505 0.1432244 0.1174528 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= 281 281 282 282 282 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15279 LenP2D= 47735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1049.29899974023 -1049.32309481054 -0.024095070318 -1049.58514906752 -0.262054256977 -1048.82294561629 0.762203451233 -1049.67058970110 -0.847644084808 -1049.73362868002 -0.063038978929 -1049.73734454973 -0.003715869708 -1049.73756788262 -0.000223332890 -1049.73762079401 -0.000052911391 -1049.73763058025 -0.000009786232 -1049.73767246077 -0.000041880525 -1049.73767285516 -0.000000394389 -1049.73767279065 0.000000064506 -1049.73767322599 -0.000000435339 -1049.73767324932 -0.000000023326 -1049.73767325028 -0.000000000958 -1049.73767325032 -0.000000000048 -1049.73767325041 -0.000000000088 -1049.73767325 18 1.046189115451e+03 -6.622427824579e+03 2.437141580233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04906310e-02 -1.11949065e+00 -1.37886509e+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 8 7 7 7 6 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 -0.009754340 0.022850759 0.045898604 -0.007121623 -0.032313687 -0.021742660 0.013562833 0.005237023 -0.009426284 0.008636346 0.011002091 0.000235006 0.003134228 -0.010769637 -0.002897507 0.024226203 0.053458316 0.012837689 0.004267530 0.011600172 0.009374813 -0.008612110 0.003280175 0.021913840 -0.012016222 -0.026004333 -0.003987888 0.007898742 -0.002307250 -0.019867089 -0.003383045 -0.040236248 -0.051058313 0.000277019 0.004623111 0.007526892 -0.002325481 -0.006680641 -0.002277470 0.005894604 -0.007271709 -0.012442040 0.005032320 0.018208682 0.010462559 -0.006569150 -0.019160038 -0.007331404 0.008792862 -0.003239448 -0.009793809 0.014488204 0.002829472 -0.004623625 -0.009155542 0.004011030 0.011767535 -0.029623802 0.013072016 0.036439115 0.016950567 0.007778744 0.002701924 -0.015690067 -0.012776081 -0.011867487 -0.020936903 -0.005790663 0.002431145 0.011295502 -0.009435290 -0.021362230 -0.010349255 0.010298438 0.022250003 -0.000794752 0.004757688 0.005982491 0.002629769 0.006079390 -0.003052769 0.001277679 -0.002669704 -0.006765160 0.004230906 0.003847091 -0.001761152 -0.000277244 -0.005232094 -0.003597388 0.000947726 0.006319503 0.002652756 -0.001770261 -0.006863225 -0.003459672 -0.002479408 0.009437716 -0.005072143 0.003407058 -0.000977551 0.009533434 0.005889928 -0.001352348 -0.002267903 -0.002340260 0.001082789 0.005171951 -0.003583532 -0.004424829 0.001889189 0.001538453 -0.003055753 -0.005100016 0.011050766 0.002128690 -0.001947660 -0.003287398 0.001375775 0.003956344 0.004220930 -0.001292348 -0.004388182 0.000047165 0.003313215 0.005296830 -0.003453803 -0.003791472 -0.004133960 -0.006173139 -0.000947541 0.001901690 0.053458316 0.013208778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.76448286747 -1049.76452196927 -0.000039101802 -1049.76452114616 0.000000823115 -1049.76452226521 -0.000001119048 -1049.76452228526 -0.000000020050 -1049.76452229540 -0.000000010139 -1049.76452229605 -0.000000000658 -1049.76452229609 -0.000000000032 -1049.76452229612 -0.000000000030 -1049.76452230 9 1.044459322327e+03 -6.494578190777e+03 2.374328216981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739301 -14.046344 -14.043921 -13.977158 -10.001456 -9.956064 -9.943801 -9.935883 -9.932659 -9.918232 -9.913682 -9.908267 -9.906465 -9.905657 -9.905236 -9.905075 -9.904685 -9.903202 -9.901648 -9.901453 -9.900791 -9.900024 -9.897234 -9.893861 -9.891208 -0.951601 -0.896706 -0.865854 -0.810746 -0.791367 -0.758478 -0.743028 -0.726115 -0.702104 -0.680538 -0.667403 -0.663488 -0.654883 -0.641987 -0.600366 -0.572289 -0.563945 -0.556988 -0.542118 -0.533452 -0.521730 -0.504668 -0.486478 -0.483963 -0.463901 -0.458994 -0.445026 -0.432574 -0.428653 -0.417655 -0.407907 -0.404417 -0.396636 -0.386486 -0.382432 -0.380114 -0.376126 -0.371933 -0.370565 -0.366670 -0.360490 -0.349719 -0.348350 -0.335086 -0.331504 -0.326363 -0.317153 -0.305158 -0.302522 -0.296709 -0.291374 -0.290936 -0.288396 -0.263013 -0.247993 -0.240117 -0.211964 -0.208919 -0.198356 -0.186734 -0.185813 -0.176052 -0.071289 -0.049526 -0.042260 -0.017404 -0.007731 -0.005197 0.021082 0.044960 0.048273 0.058908 0.072032 0.098208 0.099696 0.104892 0.110083 0.114831 0.118438 0.120427 0.128430 0.131141 0.132728 0.134958 0.137949 0.139878 0.148199 0.153565 0.155271 0.160178 0.170538 0.180049 0.183556 0.187847 0.192586 0.198802 0.206572 0.213170 0.215418 0.221814 0.223724 0.230748 0.231638 0.237437 0.243841 0.253441 0.260869 0.263138 0.265957 0.272553 0.280557 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 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 1.13250 0.85918 0.96992 0.86468 1.29331 1.05733 1.03170 0.44334 0.37017 0.24217 1.15912 0.83117 0.82549 0.72357 1.08680 1.00079 1.03461 0.33541 0.16570 0.24496 1.15937 0.83105 0.83956 0.78540 1.15547 0.90090 1.00440 0.47810 0.15627 0.22178 1.15915 0.83104 0.82278 0.76805 0.98323 1.11063 1.02431 0.13663 0.38597 0.23498 1.17425 0.81413 0.72104 0.68568 0.89057 0.85513 0.93239 0.18054 0.08715 0.22631 1.17429 0.81398 0.74203 0.39128 0.85130 0.89650 0.86667 0.07046 -0.15035 -0.04684 1.17439 0.81402 0.73024 0.60663 0.85354 0.81638 0.91137 0.11998 0.04620 0.23043 1.17431 0.81381 0.74760 0.49641 0.85173 0.88109 0.89174 0.11371 -0.09088 0.02939 1.17433 0.81395 0.75909 0.31283 0.83698 0.94476 0.81070 0.10595 -0.04723 0.06110 1.17435 0.81415 0.75029 0.53497 0.86511 0.80176 0.92930 0.24541 0.11662 0.21768 1.17457 0.81398 0.78732 0.28661 0.88503 0.74738 0.83659 0.09489 0.16302 0.04077 1.17436 0.81399 0.75063 0.56671 0.81451 0.93120 0.87144 0.17127 0.15218 0.13613 1.17433 0.81416 0.74547 0.53152 0.83608 0.90887 0.88670 0.17912 0.14866 0.12953 1.17439 0.81406 0.76509 0.30751 0.81173 0.84161 0.91790 -0.09197 0.08761 -0.16202 1.17440 0.81415 0.75186 0.53011 0.82924 0.89109 0.88837 0.21052 -0.01198 0.18779 1.17442 0.81418 0.75404 0.52773 0.82373 0.90966 0.86736 0.19241 0.08615 0.06560 1.17436 0.81383 0.75604 0.43723 0.90946 0.80977 0.88670 -0.11847 0.10174 -0.19654 1.17429 0.81398 0.74098 0.60039 0.90968 0.83234 0.89784 0.22149 0.25383 0.23107 1.17435 0.81385 0.75525 0.44460 0.91319 0.81365 0.88324 -0.07709 0.10581 -0.21330 1.17435 0.81402 0.75041 0.56940 0.93161 0.81332 0.88056 0.07354 0.22336 0.14339 1.17438 0.81396 0.75111 0.57461 0.91585 0.79684 0.89981 0.12744 0.20537 0.16983 1.17437 0.81403 0.75218 0.54586 0.91320 0.80426 0.89720 0.10814 0.21568 0.19650 1.17438 0.81402 0.75334 0.54767 0.90311 0.80354 0.90464 0.08175 0.22260 0.20690 1.17441 0.81414 0.75439 0.53096 0.91538 0.80170 0.88654 0.05923 0.22083 0.08578 1.17441 0.81416 0.75352 0.53170 0.92673 0.80050 0.87896 0.15581 0.18074 0.03037 0.50989 0.25520 0.50950 0.24955 0.51819 0.24933 0.51473 0.21354 0.49421 0.20221 0.51379 0.23073 0.51507 0.25930 0.50267 0.22681 0.49664 0.21540 0.49571 0.19699 0.51603 0.26116 0.51613 0.26292 0.51510 0.25801 0.50565 0.18545 0.51538 0.24798 0.51647 0.24844 0.51604 0.24335 0.51628 0.25755 0.51610 0.25671 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 O N N N C 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 -0.264312 -0.407637 -0.532299 -0.456766 -0.567181 0.390674 -0.303179 0.091091 0.227538 -0.449647 0.169838 -0.382412 -0.354447 0.534103 -0.265551 -0.215274 0.425888 -0.675873 0.386455 -0.373946 -0.429202 -0.421428 -0.411949 -0.243369 -0.246885 0.234910 0.240948 0.232471 0.271731 0.303573 0.255486 0.225639 0.270522 0.287958 0.307300 0.222809 0.220956 0.226890 0.308898 0.236644 0.235083 0.240605 0.226165 0.227185 0.00000 -7.68368806e-02 -9.20309589e-01 -1.55744318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1953 -2.3392 -3.9586 4.6022 -140.9484 -139.9422 -133.4911 -3.9132 -12.9527 7.2752 -2.8211 -1.8150 4.6362 -3.9132 -12.9527 7.2752 -94.2745 -43.7651 -19.3360 19.5117 -48.7331 -16.4637 -5.8015 -16.6879 -31.6995 14.7731 -8147.5652 -2899.3885 -1153.6451 163.5957 -122.5254 130.5530 87.6330 -48.1316 81.3601 -2032.7884 -1495.0847 -692.8334 270.0185 -90.3364 27.6383 0 -1049.7645223 6.669E-9 1.766E-5 -2.0974454,-1.3494242,3.4468695,-2.9093358,-9.6300339,5.4089675 C01 [X(C21H19N3O1)] -0.0768369 -0.9203096 -1.5574432 @ 0.000006575 0.000021475 0.000037509 0.000012911 0.000031788 0.000013001 0.000027133 -0.000040646 -0.000004521 -0.000007365 0.000033093 -0.000026772 -0.000009508 -0.000035134 -0.000005481 -0.000008353 0.000007287 0.000009011 0.000020208 0.000039501 -0.000021866 0.000004568 -0.000024411 -0.000002019 -0.000005119 0.000011147 0.000001111 -0.000019683 -0.000013754 -0.000019212 0.000009896 -0.000043133 -0.000026463 -0.000001912 -0.000008405 -0.000017674 0.000000933 0.000014147 0.000001381 0.000024342 -0.000030449 -0.000022798 -0.000006955 0.000012829 0.000008466 0.000007554 -0.000003256 -0.000007277 0.000044839 0.000000470 -0.000009870 -0.000019972 0.000012000 0.000006804 -0.000007696 0.000011017 0.000026130 -0.000064563 0.000008043 0.000065162 0.000009030 -0.000017866 -0.000035940 -0.000036950 -0.000007293 0.000007903 -0.000010273 -0.000017529 -0.000022605 0.000026699 -0.000003916 -0.000016535 0.000001066 0.000010323 0.000023191 0.000011765 -0.000006741 0.000011792 -0.000009779 0.000014608 -0.000002515 -0.000021550 0.000004021 0.000004662 0.000004013 0.000008155 0.000003426 0.000012223 0.000007011 0.000003411 0.000009284 0.000006160 0.000004661 0.000001599 0.000004861 -0.000001411 -0.000020652 0.000010171 0.000005056 -0.000017723 0.000018288 0.000013639 0.000006196 -0.000014904 0.000008193 0.000000059 -0.000007107 -0.000007140 0.000006326 0.000005064 0.000001156 -0.000004897 -0.000001101 0.000002768 0.000013389 -0.000004851 -0.000017324 -0.000006135 -0.000005197 0.000004428 0.000008607 0.000002075 0.000001623 0.000008222 -0.000000649 0.000002862 -0.000002104 -0.000000191 0.000006214 0.000003751 -0.000007000 -0.000006138 310.2441999999998 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000102979 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25386.inp" -scrdir="/scratch/" chk=000102979-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 000102979 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 16 14 14 14 12 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 14.0030740 14.0030740 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 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 2 2 2 0 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 (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| 0.000157 0.000041 0.092447 0.026121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.702910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2026.0261323794 288 676 288 87 87 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 44 44 44 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 0 310.2441999999998 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.970798 0.000000 2.890065 5.966397 0.000000 2.356170 4.869796 3.629956 0.000000 3.186882 3.751345 2.471263 3.426287 0.000000 3.943693 2.291666 3.843132 3.489047 1.509235 0.000000 2.453896 4.650489 1.476461 2.485687 1.562469 2.593411 0.000000 4.058153 2.285641 4.869452 3.540191 2.662786 1.457075 3.541041 0.000000 5.408098 1.400908 6.063468 4.462825 3.809313 2.337209 4.681164 1.440591 0.000000 5.233510 1.403529 4.729938 4.365536 2.588803 1.397017 3.534635 2.285541 2.285401 0.000000 1.271361 5.069463 2.502969 1.389684 2.555089 3.153569 1.553287 3.472980 4.697403 4.289602 0.000000 3.636972 3.622592 5.238976 3.587080 3.364574 2.646116 4.028914 1.421786 2.464679 3.692609 3.461877 0.000000 6.239397 2.554228 7.306991 5.265207 5.105380 3.691195 5.906099 2.502096 1.412977 3.671725 5.661193 2.887213 0.000000 3.018071 5.674656 4.920537 1.424525 4.720225 4.603198 3.874922 4.261484 5.029156 5.452426 2.545800 3.957749 5.490522 0.000000 4.752281 4.175862 6.613259 4.514745 4.750257 3.857424 5.374626 2.435867 2.796701 4.650368 4.653769 1.407341 2.471003 4.498460 0.000000 5.940745 3.766178 7.521424 5.265882 5.464728 4.261685 6.173725 2.834313 2.410427 4.643331 5.619676 2.470256 1.409398 5.233965 1.427157 0.000000 5.423646 6.949898 7.314557 3.748763 6.993012 6.555515 6.229536 5.944143 6.243639 7.120664 5.001785 5.599187 6.244995 2.466669 5.578419 5.907171 0.000000 4.398085 5.820816 6.006988 2.423763 5.659934 5.269249 4.868611 4.845028 5.248071 5.832843 3.760989 4.707867 5.524696 1.403486 4.988499 5.386594 1.428655 0.000000 5.377482 7.829954 7.670001 4.283090 7.476840 7.185201 6.716655 6.470841 6.951766 7.954791 5.296517 5.821628 6.875726 2.859109 5.707676 6.259831 1.449491 2.480632 0.000000 2.929160 6.712614 5.426749 2.503949 5.401089 5.451864 4.607708 4.959960 5.875246 6.492583 3.076040 4.259094 6.189999 1.438038 4.652225 5.622563 2.861344 2.460897 2.471543 0.000000 4.270773 7.687763 6.804124 3.761456 6.746143 6.669100 5.987259 6.007011 6.755127 7.640787 4.465233 5.194850 6.822542 2.445629 5.255179 6.105645 2.476408 2.825318 1.433391 1.393384 0.000000 6.795162 7.515679 8.489333 4.930162 8.081519 7.492090 7.355452 6.866134 6.905302 7.847282 6.260249 6.656434 6.763348 3.789053 6.491636 6.545567 1.435743 2.506796 2.483671 4.296785 3.783655 0.000000 6.717957 9.051036 9.078128 5.715748 8.885235 8.545052 8.147561 7.739721 8.120908 9.281928 6.713838 7.016963 7.869562 4.292108 6.705677 7.157384 2.485901 3.785147 1.433214 3.789437 2.512377 2.839922 0.000000 7.860171 8.755625 9.742238 6.181981 9.363548 8.771939 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5.829930 6.426076 6.106404 4.690553 6.807520 4.968818 6.286019 7.080292 8.234040 8.427345 8.942700 3.077446 2.504954 0.000000 5.865787 2.175433 4.815671 4.992328 2.992960 2.248918 3.825491 3.355028 3.312212 1.089113 4.863109 4.743751 4.654254 6.180541 5.738013 5.702872 7.860678 6.525462 8.767458 7.287269 8.474081 8.532786 10.113338 9.881864 10.609370 3.923627 2.769802 3.425918 0.000000 6.958544 1.017289 6.834165 5.717251 4.679741 3.267730 5.544249 3.269782 2.155965 2.158564 6.013204 4.550977 2.916134 6.465655 4.933042 4.278991 7.514766 6.446001 8.487401 7.563037 8.471099 7.918860 9.651883 9.134430 9.941422 5.368399 4.896967 5.210221 2.556712 0.000000 2.800699 4.479620 4.697439 3.403441 3.191518 2.988622 3.686936 2.193986 3.467230 4.261405 2.958804 1.095643 3.982749 3.804003 2.177731 3.462789 5.716403 4.824153 5.745605 3.841450 4.877187 6.925987 6.969191 7.935156 7.956649 2.709811 4.226219 4.437384 5.226992 5.458282 0.000000 7.284795 2.900711 8.225279 6.143985 6.005364 4.531571 6.809352 3.499929 2.197277 4.222336 6.637457 3.983203 1.096001 6.325920 3.467471 2.185315 6.801787 6.169965 7.530252 7.094844 7.636866 7.116696 8.431117 8.047485 8.665930 6.314918 6.625461 6.754410 5.075461 2.875482 5.078713 0.000000 3.212423 6.659686 1.028296 3.744511 3.391138 4.646630 2.100206 5.627457 6.776870 5.452562 2.818062 5.961432 7.991852 4.939263 7.289781 8.194941 7.231787 5.965855 7.589719 5.442586 6.765731 8.376518 8.970509 9.608230 9.877267 3.716833 3.488263 2.390815 5.484035 7.492184 5.407749 8.890595 0.000000 2.595158 6.428427 1.030017 3.998729 2.734637 4.180167 2.075224 5.042046 6.356824 5.245954 2.681053 5.177533 7.528897 5.158997 6.536966 7.583601 7.610776 6.383766 7.785080 5.406112 6.767761 8.875651 9.161800 10.065341 10.196247 2.566050 2.921468 2.970378 5.447947 7.352955 4.464014 8.510758 1.683574 0.000000 3.220947 4.322791 3.798274 1.023714 3.401085 3.247918 2.533201 3.480250 4.161025 3.824829 2.047082 3.894023 5.057170 2.077180 4.810980 5.319526 3.963306 2.536803 4.789953 3.387801 4.522271 4.923168 6.194433 6.267511 6.814772 4.061816 4.193952 2.182378 4.346750 5.076795 3.947505 5.824268 3.906767 4.379788 0.000000 4.944282 5.270282 7.142698 4.994386 5.493523 4.790615 6.007739 3.430992 3.891907 5.692045 5.093049 2.168917 3.451553 4.752895 1.095440 2.181371 5.680063 5.302408 5.536449 4.577480 4.986897 6.643074 6.398782 7.349432 7.241475 5.121004 6.496028 6.562907 6.774624 6.023877 2.503418 4.357774 7.780352 6.943920 5.457888 0.000000 6.833674 4.698161 8.572048 6.150127 6.552898 5.355877 7.228018 3.929854 3.409357 5.680904 6.581667 3.452485 2.169223 5.928961 2.184425 1.095770 6.239157 5.948729 6.502013 6.200026 6.467538 6.739850 7.209391 7.406892 7.628394 6.500390 7.419456 7.474129 6.721221 5.072673 4.353756 2.511469 9.223176 8.606804 6.231055 2.497765 0.000000 4.908807 5.324920 6.037820 2.641380 5.577478 5.056183 4.827958 4.780810 4.978122 5.370693 4.026904 4.956896 5.343224 2.173704 5.300040 5.482546 2.180902 1.098569 3.471810 3.459874 3.923874 2.731795 4.663220 4.122065 4.920952 6.160790 6.407337 4.418371 5.959640 5.837652 5.230972 5.868836 5.998696 6.567304 2.303133 5.800246 6.093241 0.000000 2.197908 6.911147 4.931586 2.731547 5.065137 5.354192 4.310363 4.956440 6.069263 6.543789 2.769954 4.152182 6.489677 2.184633 4.712659 5.873904 3.952187 3.438442 3.467610 1.091160 2.174684 5.387769 4.684197 6.205036 5.912618 4.845097 6.080645 4.888935 7.325410 7.834289 3.477377 7.478040 5.003517 4.728616 3.738062 4.569733 6.513766 4.347331 0.000000 4.700706 8.554085 7.385141 4.653148 7.417484 7.432595 6.696544 6.727598 7.545602 8.492145 5.145265 5.756834 7.553278 3.440105 5.741257 6.691203 3.467863 3.921919 2.183831 2.154261 1.096603 4.663003 2.740640 4.921855 4.131248 7.222327 8.471793 7.113129 9.350585 9.368395 5.316839 8.394564 7.349221 7.213963 5.493915 5.281538 6.972569 5.020474 2.503742 0.000000 7.135407 7.140594 8.509888 5.040703 8.023834 7.344531 7.327959 6.822308 6.704685 7.511339 6.422913 6.836007 6.618945 4.137097 6.735895 6.627573 2.189151 2.739118 3.475533 4.937163 4.661823 1.096837 3.936758 2.167225 3.451944 8.559154 8.867435 6.902540 8.109253 7.434546 7.215749 6.860826 8.398341 9.007148 4.807372 7.048536 6.870983 2.504307 6.008031 5.618337 0.000000 7.000189 9.798994 9.522114 6.339164 9.406294 9.154741 8.683035 8.313007 8.791027 9.995757 7.185066 7.444374 8.512673 4.928023 7.095034 7.664979 3.475538 4.662043 2.185049 4.131442 2.742661 3.936638 1.096720 3.450167 2.168776 9.361378 10.467402 8.882346 10.859492 10.449683 7.285327 9.124860 9.418906 9.496983 6.936520 6.633102 7.667789 5.618056 4.846876 2.513153 5.033475 0.000000 8.878938 9.331706 10.643301 7.091571 10.217232 9.548825 9.519546 8.826537 8.702672 9.817671 8.409708 8.561394 8.333084 5.906165 8.173200 8.055058 3.455764 4.667935 3.944555 6.206693 5.377538 2.164623 3.437765 1.095727 2.190318 10.610361 11.138489 9.220180 10.497656 9.610185 8.882524 8.504285 10.495580 11.019974 7.072463 8.207768 8.005960 4.828255 7.283174 6.000224 2.498513 4.347877 0.000000 8.829635 10.470952 11.067591 7.598193 10.794355 10.304306 10.076834 9.447254 9.589041 10.871438 8.716602 8.815333 9.154786 6.206058 8.327508 8.505704 3.950783 5.379210 3.455482 5.909948 4.675836 3.440644 2.167125 2.191464 1.095495 10.947933 11.815882 10.034858 11.676381 10.924859 8.915294 9.510579 10.923868 11.228006 7.909958 8.037002 8.362572 5.998328 6.842048 4.841121 4.348333 2.503969 2.513141 0.000000 C21H19N3O 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 0 310.2441999999998 AuxInfo=1/0/N:25,24,15,16,23,22,12,13,21,20,18,5,10,19,17,6,14,8,7,9,11,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,25.1/rA:44O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s6;s2s8;s2s6;s1s4s7;s8;s9;s4;s12;s13s15;;s14s17;s17;s14;s19s20;s17;s19;s22;s23s24;s5;s5;s7;s10;s2;s12;s13;s3;s3;s4;s15;s16;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3242505 0.1432244 0.1174528 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= 17766 NPrTT= 91533 LenC2= 15279 LenP2D= 47735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1049.35246636405 -1049.30703211173 0.045434252319 -1049.60261793610 -0.295585824366 -1049.62396873431 -0.021350798213 -1049.75558051839 -0.131611784076 -1049.76238309142 -0.006802573034 -1049.76414458982 -0.001761498397 -1049.76439940341 -0.000254813592 -1049.76442308695 -0.000023683540 -1049.76450200633 -0.000078919378 -1049.76451383814 -0.000011831815 -1049.76451043540 0.000003402749 -1049.76451453564 -0.000004100247 -1049.76451465090 -0.000000115257 -1049.76451465253 -0.000000001634 -1049.76451465265 -0.000000000115 -1049.76451465269 -0.000000000042 -1049.76451465264 0.000000000054 -1049.76451465 18 1.044459298731e+03 -6.494578082603e+03 2.374328136839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 7.62D+02 1.52D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.54D+02 1.95D+00. 135 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.19D-01 5.80D-02. 133 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.18D-04 6.99D-04. 98 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.03D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 6.13D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 3.01D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 648 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.496 68.417 225.091 29.112 -27.069 218.339 589.103 170.492 430.575 78.093 -112.487 513.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8943.600S 2017-07-30T09:34:44.000+02:00 -18.73929 -14.04635 -14.04392 -13.97717 -10.00146 -9.95607 -9.94380 -9.93588 -9.93265 -9.91824 -9.91368 -9.90827 -9.90647 -9.90566 -9.90524 -9.90508 -9.90469 -9.90320 -9.90164 -9.90145 -9.90080 -9.90002 -9.89724 -9.89386 -9.89121 -0.95160 -0.89671 -0.86585 -0.81075 -0.79136 -0.75847 -0.74303 -0.72611 -0.70211 -0.68054 -0.66740 -0.66349 -0.65489 -0.64199 -0.60037 -0.57229 -0.56395 -0.55699 -0.54212 -0.53345 -0.52173 -0.50467 -0.48648 -0.48396 -0.46390 -0.45899 -0.44503 -0.43257 -0.42865 -0.41765 -0.40791 -0.40442 -0.39664 -0.38648 -0.38243 -0.38011 -0.37613 -0.37194 -0.37057 -0.36667 -0.36049 -0.34972 -0.34835 -0.33509 -0.33151 -0.32636 -0.31715 -0.30516 -0.30252 -0.29671 -0.29138 -0.29094 -0.28840 -0.26301 -0.24799 -0.24011 -0.21196 -0.20892 -0.19835 -0.18674 -0.18581 -0.17605 -0.07129 -0.04953 -0.04226 -0.01741 -0.00773 -0.00521 0.02108 0.04496 0.04827 0.05891 0.07203 0.09821 0.09969 0.10488 0.11008 0.11483 0.11843 0.12043 0.12843 0.13114 0.13272 0.13495 0.13795 0.13988 0.14820 0.15357 0.15527 0.16018 0.17054 0.18005 0.18356 0.18785 0.19258 0.19880 0.20657 0.21316 0.21542 0.22181 0.22373 0.23073 0.23162 0.23743 0.24384 0.25345 0.26085 0.26312 0.26595 0.27253 0.28054 0.28285 0.28893 0.29221 0.30538 0.31234 0.31544 0.31955 0.32510 0.33513 0.33913 0.34302 0.34898 0.35015 0.35673 0.35737 0.36087 0.36625 0.36796 0.37256 0.37434 0.37767 0.38075 0.38362 0.38797 0.39378 0.39631 0.40046 0.40380 0.40719 0.41050 0.41391 0.41534 0.41743 0.42818 0.43117 0.43333 0.44100 0.44848 0.45470 0.46006 0.46215 0.46600 0.48024 0.48562 0.49831 0.50417 0.50993 0.52543 0.53670 0.54342 0.54801 0.55448 0.56216 0.57044 0.57775 0.57971 0.58570 0.59742 0.60179 0.60515 0.62487 0.62893 0.63520 0.63914 0.66144 0.67546 0.68758 0.69831 0.70518 0.70782 0.71421 0.72864 0.74596 0.74941 0.77142 0.77246 0.79260 0.81326 0.81548 0.82199 0.83307 0.84799 0.87648 0.90084 0.90735 0.91790 0.92077 0.93654 0.94357 0.95363 0.96181 0.96803 0.97740 0.98900 0.99352 1.00565 1.01116 1.02133 1.03555 1.04312 1.06715 1.06925 1.08654 1.10596 1.13825 1.14586 1.15139 1.16135 1.18134 1.18879 1.21311 1.22749 1.24409 1.25917 1.29167 1.31462 1.32331 1.33770 1.35946 1.37849 1.44416 1.45635 1.46091 1.49333 1.50182 1.53431 1.79883 22.26980 22.31611 22.46503 22.47301 22.52152 22.56414 22.57046 22.58192 22.58798 22.58973 22.61385 22.65665 22.67715 22.68269 22.69433 22.69677 22.74657 22.75916 22.76730 22.79191 22.80339 31.48578 31.49566 31.52691 41.59336 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 O N N N C 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 -0.264322 -0.407746 -0.532322 -0.456810 -0.567234 0.390817 -0.303132 0.090918 0.227607 -0.449645 0.169802 -0.382187 -0.354454 0.534163 -0.265623 -0.215311 0.425953 -0.676064 0.386569 -0.373957 -0.429237 -0.421479 -0.412031 -0.243384 -0.246862 0.234906 0.240908 0.232476 0.271755 0.303583 0.255455 0.225631 0.270528 0.287962 0.307302 0.222836 0.220980 0.226952 0.308975 0.236652 0.235103 0.240625 0.226167 0.227175 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.264322 -0.104163 0.026169 -0.149508 -0.091420 0.390817 -0.070657 0.090918 0.227607 -0.177889 0.169802 -0.126732 -0.128823 0.534163 -0.042788 0.005670 0.425953 -0.449112 0.386569 -0.064983 -0.192584 -0.186376 -0.171406 -0.017217 -0.019687 -0.00026 4.06649436e-03 8.96958620e-01 -1.57295298e+00 3.24496419e+02 6.84165140e+01 2.25090652e+02 2.91122344e+01 -2.70686360e+01 2.18339197e+02 -7.8568 -1.4306 -0.1512 -0.1075 2.5904 5.3741 13.9818 17.8988 28.0948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1916 17.7933 27.9918 58.9699 66.8143 78.4767 99.6897 122.3493 165.8414 185.9374 200.1535 214.6101 219.5314 231.0868 253.1990 272.2061 318.1639 325.3538 360.7497 386.0194 407.3109 409.7778 425.8876 456.0887 476.5615 506.7514 513.2381 524.9358 535.6825 541.9320 574.7627 586.3866 622.3744 630.5033 647.7989 667.5140 671.8458 707.8750 729.6057 742.2823 749.9351 751.8970 758.5928 759.2478 763.9484 771.1757 782.2978 803.8654 838.8973 854.1146 862.8602 867.3245 871.7422 904.1142 905.4354 937.5257 942.6425 948.7810 960.5909 977.2629 987.4721 993.3494 1001.1115 1013.3647 1022.4393 1061.0527 1093.4982 1106.9758 1120.6339 1131.7512 1141.6419 1153.9242 1158.5976 1170.8386 1172.9171 1199.6827 1208.7187 1240.3374 1242.4647 1253.4471 1277.2500 1286.8022 1296.0717 1300.8449 1320.2065 1342.3888 1350.7288 1364.5194 1389.6674 1404.1780 1419.7667 1420.6906 1435.9462 1457.4425 1464.1532 1469.8014 1482.9186 1497.1033 1534.9814 1557.6709 1585.1047 1586.1858 1607.4980 1612.1595 1631.2028 1642.7919 1649.3664 2986.3942 2998.1965 3058.5474 3106.3646 3117.9455 3123.5107 3123.9543 3129.9288 3133.9617 3141.2272 3146.8796 3161.1161 3163.5703 3192.6696 3216.6072 3411.3001 3515.4180 3530.8845 3611.9385 6.0055 4.9381 4.3626 5.5819 7.0161 4.4012 5.0446 5.6832 4.7073 3.7886 3.8186 2.4569 2.7023 3.8896 2.4808 3.1543 3.3261 3.9503 4.2454 4.4306 4.1727 3.4971 2.9478 3.3219 2.4448 1.2941 6.7041 5.4710 3.1804 5.8160 3.0092 4.4390 6.4984 3.5344 1.7696 2.6072 1.8005 3.2895 4.6794 3.0045 1.9329 2.5521 1.4186 3.3778 2.6670 3.4332 2.3735 1.6428 1.2619 1.4554 5.2244 5.0444 1.5749 1.9337 4.6309 1.3815 2.7109 2.5609 1.3918 1.3026 1.3306 2.8950 1.3374 2.1695 2.2511 3.1865 1.6745 2.0616 1.8120 1.5006 1.5753 1.8965 1.2311 1.1189 1.0983 1.4059 1.5293 2.5282 1.6679 1.4804 1.8077 1.7680 2.0372 1.7549 1.5640 1.8323 1.7989 1.4127 5.1794 3.4357 3.7355 2.4674 4.8179 3.7159 2.2790 1.1136 3.0534 2.7694 2.9329 6.0570 6.2165 6.7851 5.7539 4.1794 6.8542 6.6255 1.0873 1.0683 1.0789 1.1002 1.0912 1.0858 1.0890 1.0855 1.0905 1.0888 1.0947 1.0952 1.1003 1.1001 1.0949 1.0982 1.0453 1.0759 1.0950 1.0808 0.0006 0.0009 0.0020 0.0114 0.0185 0.0160 0.0295 0.0501 0.0763 0.0772 0.0901 0.0667 0.0767 0.1224 0.0937 0.1377 0.1984 0.2464 0.3255 0.3890 0.4079 0.3460 0.3150 0.4071 0.3271 0.1958 1.0405 0.8882 0.5377 1.0064 0.5857 0.8993 1.4831 0.8278 0.4375 0.6845 0.4788 0.9712 1.4676 0.9753 0.6405 0.8501 0.4810 1.1472 0.9171 1.2030 0.8558 0.6255 0.5232 0.6256 2.2917 2.2357 0.7051 0.9313 2.2368 0.7154 1.4193 1.3583 0.7567 0.7330 0.7644 1.6831 0.7897 1.3126 1.3865 2.1137 1.1797 1.4884 1.3407 1.1324 1.2097 1.4879 0.9737 0.9038 0.8903 1.1922 1.3164 2.2916 1.5170 1.3704 1.7375 1.7249 2.0162 1.7496 1.6061 1.9454 1.9337 1.5498 5.8932 3.9913 4.4364 2.9342 5.8531 4.6505 2.8785 1.4174 3.9561 3.6571 4.0715 8.6589 9.2027 10.0581 8.7602 6.3999 10.7455 10.5350 1.7428 5.6136 5.7143 6.0637 6.2039 6.2193 6.2596 6.2413 6.2945 6.3008 6.3644 6.3901 6.4781 6.4870 6.5755 6.6944 7.1668 7.8340 8.0434 8.3080 0.1220 0.4258 0.0356 0.1789 3.8141 1.7224 0.7346 5.0974 2.1990 1.7262 5.5430 3.0461 22.2153 19.0051 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