Gaussian 09 GINC-KIMIK2033 CBGUSER 000224608 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 250.19399999999985 0 1 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7332.inp" -scrdir="/scratch/" chk=000224608.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224608 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 14 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 9 11 12 7 13 28 17 20 18 20 20 48 49 7 8 21 22 10 23 9 24 25 26 27 29 30 31 15 32 33 16 34 35 14 36 37 17 18 38 39 40 41 42 43 19 44 45 46 47 1.5006 1.5018 1.5012 1.4935 1.4984 1.0248 1.3602 1.3868 1.3548 1.3887 1.3853 1.0086 1.0089 1.5466 1.5323 1.1066 1.1067 1.5399 1.1215 1.5384 1.1068 1.1111 1.1102 1.1128 1.0948 1.0951 1.095 1.5297 1.1143 1.1111 1.5298 1.1137 1.1111 1.5004 1.1159 1.1143 1.422 1.4042 1.099 1.0957 1.094 1.0991 1.0958 1.0939 1.4882 1.0983 1.1014 1.1065 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 9 11 7 7 13 17 18 20 20 48 7 7 7 8 8 21 2 2 2 6 6 10 6 6 6 9 9 24 1 1 1 8 8 26 7 7 7 29 29 30 1 1 1 15 15 32 1 1 1 16 16 34 2 2 2 14 14 36 13 13 17 11 11 11 38 38 39 12 12 12 41 41 42 3 3 14 4 4 14 17 17 17 45 45 46 3 3 4 1 1 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 11 12 12 13 28 28 20 20 48 49 49 8 21 22 21 22 22 6 10 23 10 23 23 9 24 25 24 25 25 8 26 27 26 27 27 29 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 14 36 37 36 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 14 19 19 14 44 44 45 46 47 46 47 47 4 5 5 110.9577 111.3246 111.2127 113.4109 110.6699 110.1433 117.4244 115.9532 118.8076 118.7393 117.3988 111.6941 109.0967 110.082 110.0195 109.9468 105.8308 108.2669 113.2817 107.6452 109.9103 108.9519 108.6869 111.2052 110.4497 110.0687 110.354 109.4885 105.0989 109.0846 112.936 108.6749 110.5835 109.0458 106.4102 111.9827 111.5763 111.2844 107.4261 107.2102 107.0977 109.9955 108.1156 112.8911 108.9309 110.2032 106.5591 109.97 108.1622 112.8667 108.9282 110.2106 106.5599 109.948 107.2284 112.9496 110.1792 110.3235 106.0853 121.8223 120.6643 117.5081 110.6534 112.0051 111.1317 106.7818 108.04 108.0365 110.647 112.0028 111.1467 106.724 108.0501 108.0765 121.0764 116.4285 122.4951 123.2288 115.4405 121.3305 112.4602 111.0094 111.1718 107.7247 107.3525 106.8626 124.7666 117.4971 117.6936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 28 28 28 7 7 7 28 28 28 20 20 17 17 20 20 18 18 48 48 49 49 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 2 2 36 36 37 37 13 13 18 18 13 13 17 17 3 3 3 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 17 17 20 20 18 18 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 8 26 27 8 26 27 15 32 33 15 32 33 16 34 35 16 34 35 6 10 23 6 10 23 14 36 37 14 36 37 14 19 4 5 14 44 3 5 3 4 3 4 2 10 23 2 10 23 2 10 23 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 1 26 27 1 26 27 1 26 27 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 17 18 3 19 3 19 4 44 4 44 45 46 47 45 46 47 -78.091 45.3007 163.1299 157.4746 -79.1336 38.6956 160.7559 41.921 -75.701 -74.7463 166.4188 48.7968 -74.3664 166.7887 49.1498 161.343 42.4981 -75.1408 168.4457 -69.3838 50.8074 -67.1921 54.9784 175.1697 164.8748 -75.3392 41.1689 40.2276 160.0136 -83.4784 -0.5271 179.532 2.219 -175.3423 0.4873 -179.6751 -2.1864 175.3706 -168.0226 14.2398 -13.7955 168.4669 -67.4912 168.2979 49.307 170.6635 46.4525 -72.5384 54.9452 -69.2657 171.7434 179.5914 -57.5311 58.0764 -59.0966 63.781 179.3885 57.0777 179.9552 -64.4373 -63.1138 57.3453 176.9066 58.1361 178.5952 -61.8435 177.2895 -62.2514 57.3099 -178.752 56.4684 -60.2048 58.3154 -66.4641 176.8627 -56.899 178.3214 61.6482 -50.5259 68.4955 -170.5589 67.8077 -173.1709 -52.2253 -175.6238 -56.6024 64.3432 -50.915 68.0276 -170.9664 67.4587 -173.5986 -52.5926 -175.9691 -57.0264 63.9795 70.5435 -108.5923 -47.431 133.4332 -164.2327 16.6315 179.8609 -0.2018 -0.9772 178.9601 -179.8242 0.3474 1.0037 -178.8247 10.7003 131.4747 -109.711 -169.2397 -48.4653 70.349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 79113 LenC2= 13292 LenP2D= 40568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.18D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00233 0.00241 0.00255 0.00288 0.00366 0.00371 0.00382 0.00384 0.00462 0.00489 0.00738 0.00875 0.01315 0.01418 0.01619 0.01769 0.01876 0.01887 0.01912 0.02011 0.02128 0.02170 0.03357 0.03492 0.03514 0.03744 0.04004 0.04413 0.04603 0.04723 0.04741 0.04776 0.04992 0.05350 0.05374 0.05410 0.05426 0.05473 0.05495 0.05503 0.05557 0.05641 0.05806 0.06497 0.07378 0.07534 0.08277 0.08532 0.09346 0.09433 0.09462 0.09768 0.11993 0.12132 0.12332 0.12873 0.12891 0.12915 0.13279 0.15094 0.15521 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16022 0.16071 0.16112 0.16267 0.16655 0.18113 0.18461 0.19499 0.21341 0.21885 0.21922 0.22127 0.22497 0.23214 0.23233 0.23906 0.24951 0.24990 0.25015 0.25100 0.25264 0.28095 0.28628 0.28900 0.29335 0.29454 0.29497 0.31130 0.31518 0.31985 0.32134 0.32167 0.32250 0.32284 0.32326 0.32361 0.32462 0.32475 0.32508 0.32733 0.32859 0.32945 0.32963 0.32974 0.33177 0.33402 0.33531 0.33665 0.33762 0.33794 0.33868 0.34074 0.34180 0.34235 0.34253 0.34282 0.34362 0.34412 0.34617 0.36362 0.40782 0.43270 0.43647 0.46189 0.46406 0.46598 0.47287 0.48754 0.51043 0.53617 RFO step: Lambda=-4.70596038D-07. 1 2 3 0.00205193 0.00000299 0.00000000 0.00000178 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.81210 2.81196 2.81195 2.81149 2.80582 1.94787 2.57976 2.60260 2.57512 2.59941 2.59969 1.92025 1.92017 2.92750 2.91787 2.09596 2.10215 2.93712 2.09939 2.91595 2.09570 2.08728 2.12001 2.09075 2.09279 2.08895 2.09048 2.91202 2.08949 2.11839 2.91221 2.08873 2.11765 2.86516 2.09545 2.11207 2.70587 2.67222 2.08604 2.08850 2.09075 2.08587 2.08878 2.09086 2.85338 2.07479 2.07994 2.08590 2.09380 1.95880 1.96801 1.96792 2.03633 1.94917 1.94433 2.04656 2.00567 2.07932 2.07830 2.12552 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1.96800 1.88316 1.94386 1.89196 1.91665 1.85571 1.94170 1.86845 1.98108 1.92625 1.88857 1.85590 2.14709 2.10878 2.02726 1.91967 1.95480 1.92860 1.88225 1.89953 1.87733 1.91976 1.95257 1.93026 1.88052 1.89970 1.87937 2.11623 2.03976 2.12712 2.16832 2.01655 2.09832 1.91644 1.92550 1.92972 1.92799 1.88844 1.87511 2.20223 2.03688 2.04408 -1.40642 0.75519 2.78392 2.63095 -1.49063 0.53810 2.71032 0.62046 -1.40608 -1.32712 2.86621 0.83968 -1.34183 2.85249 0.82210 2.70003 0.61116 -1.41923 2.95306 -1.15702 0.92230 -1.06602 1.10708 -3.09679 -3.05997 -0.95412 1.08821 0.95663 3.06248 -1.17838 -0.00380 3.12489 -0.00767 3.13557 0.00139 -3.13867 0.00886 -3.13439 3.13775 -0.00235 0.00173 -3.13837 -1.15321 2.92540 0.85726 2.99076 0.78618 -1.28196 0.98499 -1.21959 2.99545 3.02982 -1.12121 0.91104 -1.12514 1.00702 3.03926 0.90397 3.03613 -1.21481 -1.14119 0.95921 3.05505 1.01643 3.11683 -1.07051 3.08262 -1.10016 0.99568 3.05041 0.87414 -1.14034 0.92563 -1.25063 3.01807 -1.10847 2.99845 0.98396 -1.01144 1.08142 -3.10905 1.07123 -3.11909 -1.02637 3.09039 -1.09994 0.99278 -1.03387 1.05544 -3.13280 1.04991 3.13922 -1.04903 3.07046 -1.12341 0.97153 1.23583 -1.89512 -0.83565 2.31658 -2.85973 0.29250 -3.11889 0.03626 0.01252 -3.11551 3.12021 -0.02298 -0.01144 3.12855 0.22731 2.35631 -1.85518 -2.92728 -0.79828 1.27342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000026 0.008412 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070671e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 9 11 12 7 13 28 17 20 18 20 20 48 49 7 8 21 22 10 23 9 24 25 26 27 29 30 31 15 32 33 16 34 35 14 36 37 17 18 38 39 40 41 42 43 19 44 45 46 47 1.4881 1.488 1.488 1.4878 1.4848 1.0308 1.3652 1.3772 1.3627 1.3755 1.3757 1.0162 1.0161 1.5492 1.5441 1.1091 1.1124 1.5543 1.1109 1.5431 1.109 1.1045 1.1219 1.1064 1.1075 1.1054 1.1062 1.541 1.1057 1.121 1.5411 1.1053 1.1206 1.5162 1.1089 1.1177 1.4319 1.4141 1.1039 1.1052 1.1064 1.1038 1.1053 1.1064 1.5099 1.0979 1.1007 1.1038 1.108 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 9 11 7 7 13 17 18 20 20 48 7 7 7 8 8 21 2 2 2 6 6 10 6 6 6 9 9 24 1 1 1 8 8 26 7 7 7 29 29 30 1 1 1 15 15 32 1 1 1 16 16 34 2 2 2 14 14 36 13 13 17 11 11 11 38 38 39 12 12 12 41 41 42 3 3 14 4 4 14 17 17 17 45 45 46 3 3 4 1 1 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 11 12 12 13 28 28 20 20 48 49 49 8 21 22 21 22 22 6 10 23 10 23 23 9 24 25 24 25 25 8 26 27 26 27 27 29 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 14 36 37 36 37 37 17 18 18 38 39 40 39 40 40 41 42 43 42 43 43 14 19 19 14 44 44 45 46 47 46 47 47 4 5 5 112.231 112.7588 112.7534 116.6733 111.6791 111.4017 117.2591 114.9166 119.1364 119.0781 121.7835 113.8779 108.5745 108.4823 109.735 109.7463 106.1253 109.1623 113.9544 106.2722 110.8293 108.0869 108.2805 112.3991 109.1588 109.5722 109.8626 109.0435 106.6383 113.0004 111.2008 108.2557 109.6644 108.2827 106.1528 110.5221 111.7121 110.9455 108.061 107.8318 107.616 113.0995 107.6654 111.329 108.3886 109.7968 106.2646 112.7819 107.8998 111.385 108.3638 109.8182 106.32 111.2478 107.0541 113.491 110.3676 108.2264 106.3343 123.0152 120.8216 116.1606 109.9943 112.0117 110.5037 107.8347 108.8256 107.5637 109.9863 111.9011 110.5938 107.7427 108.8351 107.675 121.2497 116.8743 121.8711 124.2296 115.537 120.2334 109.8162 110.3207 110.5938 110.4322 108.2024 107.4264 126.1793 116.7031 117.1176 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 28 28 28 7 7 7 28 28 28 20 20 17 17 20 20 18 18 48 48 49 49 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 2 2 36 36 37 37 13 13 18 18 13 13 17 17 3 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 17 17 20 20 18 18 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 8 26 27 8 26 27 15 32 33 15 32 33 16 34 35 16 34 35 6 10 23 6 10 23 14 36 37 14 36 37 14 19 4 5 14 44 3 5 3 4 3 4 2 10 23 2 10 23 2 10 23 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 1 26 27 1 26 27 1 26 27 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 18 17 18 17 18 3 19 3 19 4 44 4 44 45 46 47 45 46 -80.4569 43.3753 159.6171 150.8926 -85.2752 30.9666 155.1966 35.4762 -80.6214 -76.1501 164.1295 48.032 -76.8862 163.4612 47.1268 154.7351 35.0825 -81.2519 169.1783 -66.3285 52.8305 -61.0934 63.3998 -177.4411 -175.42 -54.764 62.2423 54.7202 175.3762 -67.6175 -0.2046 178.9967 -0.4227 179.5732 0.1145 -179.8277 0.4677 -179.5282 179.7239 -0.2798 0.2409 -179.7628 -66.0766 167.6181 49.1087 171.3535 45.0483 -73.4611 56.4395 -69.8657 171.6249 173.4704 -64.373 52.0651 -64.5986 57.5579 173.996 51.6508 173.8073 -69.7546 -65.2917 55.0643 175.1446 58.3036 178.6596 -61.2601 176.6956 -62.9484 57.1319 174.8093 50.1364 -65.2802 53.0524 -71.6205 172.9629 -63.4837 171.8433 56.4267 -57.831 62.0788 -178.0083 61.4737 -178.6166 -58.7037 177.1537 -62.9366 56.9764 -59.0755 60.6411 -179.3171 60.3088 180.0254 -59.9328 176.0527 -64.2307 55.8111 70.8542 -108.543 -47.8315 132.7712 -163.814 16.7887 -178.7222 2.1167 0.7011 -178.46 178.7721 -1.2883 -0.6647 179.2748 12.9345 134.8819 -106.4128 -167.8695 -45.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.308388 0.000000 8.154118 4.390649 0.000000 9.440489 4.625682 2.459293 0.000000 10.375418 6.317198 2.369938 2.373955 0.000000 3.844039 2.463779 6.662848 6.974612 8.617350 0.000000 5.023258 1.493460 5.869217 5.912550 7.756548 1.546559 0.000000 2.475537 3.025659 6.682975 7.507621 8.848053 1.532346 2.547936 0.000000 1.500640 4.405968 7.808239 8.737237 9.932975 2.533804 3.914366 1.538410 0.000000 6.324062 2.533729 6.606934 6.061704 8.171885 2.526913 1.539921 3.888036 5.052661 0.000000 1.501820 5.999145 9.014386 10.292657 11.316072 4.476658 5.498982 3.113651 2.473778 6.774715 0.000000 1.501172 6.502074 9.056644 10.417030 11.184144 4.975803 6.287599 3.784879 2.478678 7.502160 2.477997 0.000000 6.529273 1.498356 3.801475 3.788601 5.615969 3.824600 2.500739 4.300245 5.767802 3.130187 7.062660 7.794196 0.000000 7.309588 2.455652 2.422563 2.427355 4.116196 4.916532 3.791873 5.295313 6.648616 4.334479 8.014475 8.441278 1.500394 0.000000 2.483294 6.855066 9.283206 10.840848 11.621438 5.729363 6.570813 4.252639 3.794243 7.954815 1.529743 3.092158 7.751003 8.577207 0.000000 2.482451 6.418683 8.425716 9.850862 10.404421 5.245335 6.497953 4.206260 3.088661 7.697660 3.798936 1.529829 7.723775 8.119297 4.255334 0.000000 7.115274 3.151985 1.360194 2.806344 3.600450 5.459365 4.602254 5.478856 6.710568 5.445427 7.884560 8.148045 2.554028 1.421955 8.235346 7.694417 0.000000 8.534838 3.459481 2.773868 1.354755 3.586053 5.827153 4.653011 6.441221 7.753256 4.778872 9.295566 9.612324 2.524278 1.404201 9.930197 9.206306 2.416235 0.000000 6.072892 3.249389 2.422139 4.293675 4.790081 5.163547 4.554816 4.776718 5.930977 5.733639 6.763713 7.115638 3.012661 2.551549 6.940324 6.749528 1.488199 3.806542 0.000000 9.232679 4.958183 1.386847 1.388663 1.385338 7.301453 6.388485 7.571302 8.725458 6.830627 10.125551 10.131841 4.233207 2.732985 10.507378 9.466271 2.347578 2.326026 3.695244 0.000000 4.159584 3.417601 7.720355 7.879644 9.630615 1.106553 2.176256 2.175662 2.774070 2.650115 4.571951 5.227152 4.656973 5.855066 5.962781 5.705958 6.500849 6.684931 6.222431 8.303675 0.000000 4.134933 2.670741 6.542028 6.772815 8.346705 1.106716 2.189080 2.174854 2.756875 2.849292 5.051200 5.013864 4.135473 4.971132 6.304247 5.002015 5.474189 5.740367 5.319973 7.094605 1.765627 0.000000 5.067122 2.122160 6.201178 6.385777 8.195052 2.185451 1.121490 2.705475 4.159936 2.176178 5.249858 6.463304 2.659765 4.110054 6.214957 6.868193 4.862546 5.089430 4.636188 6.812998 2.592014 3.104098 0.000000 2.714704 3.425685 7.062579 7.925139 9.301639 2.181328 2.782834 1.106796 2.185445 4.130968 2.789402 4.181872 4.435386 5.581346 3.834427 4.870861 5.786334 6.794491 4.977877 7.996672 2.546346 3.096744 2.471870 0.000000 2.691579 2.670609 5.744104 6.816676 7.958255 2.179680 2.782947 1.111069 2.177538 4.252392 3.529551 3.928331 3.871300 4.634784 4.354611 4.040919 4.594383 5.857208 3.782576 6.725104 3.097614 2.546342 2.992346 1.760718 0.000000 2.187017 5.010326 8.734560 9.479225 10.826299 2.765139 4.214016 2.190948 1.110223 5.121037 2.664259 2.933983 6.364721 7.379647 4.161478 3.794083 7.591773 8.423317 6.886006 9.583991 2.542941 3.065195 4.409145 2.578543 3.104980 0.000000 2.135306 4.501618 7.658870 8.540640 9.653893 2.772156 4.204467 2.173064 1.112764 5.225786 3.411690 2.557220 5.952131 6.654386 4.609649 2.637360 6.679324 7.656288 6.021009 8.510136 3.123403 2.530898 4.702689 3.096928 2.513960 1.780134 0.000000 5.645769 1.024773 4.266927 4.291453 5.978327 2.731267 2.088310 3.477998 4.645961 2.726547 6.527577 6.675364 2.086330 2.535204 7.439757 6.396455 3.228648 3.251829 3.581556 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2.415642 0.000000 5.912430 3.334252 2.450945 4.325263 4.793557 5.039288 4.411577 4.530624 5.709116 5.703951 6.614018 6.897087 3.055641 2.571657 6.788431 6.524770 1.509946 3.827066 0.000000 8.828358 4.983221 1.377236 1.375549 1.375698 7.279612 6.450566 7.304150 8.350805 7.184779 9.847878 9.505428 4.254332 2.738767 10.193351 8.690402 2.341512 2.308350 3.712773 0.000000 4.192788 3.423131 7.672962 8.041563 9.614508 1.109136 2.173645 2.184243 2.851383 2.661811 4.552491 5.307097 4.681897 5.892937 5.907873 5.921089 6.436710 6.857495 6.028176 8.333103 0.000000 4.177386 2.676128 6.630933 6.876809 8.368574 1.112408 2.174849 2.186831 2.750908 2.862292 5.063091 5.023460 4.131145 5.020851 6.359960 5.174304 5.550189 5.827092 5.405352 7.165554 1.775665 0.000000 5.171149 2.091396 6.006222 6.467321 8.079621 2.168581 1.110949 2.739050 4.221304 2.175582 5.463572 6.521379 2.695736 4.074830 6.362186 6.894533 4.651568 5.214316 4.233206 6.728161 2.576655 3.079064 0.000000 2.739199 3.542957 6.756610 7.862826 8.969581 2.176692 2.871798 1.108997 2.184887 4.201695 2.899009 4.191349 4.608068 5.552558 3.864081 4.870829 5.556706 6.832366 4.621508 7.757877 2.494794 3.096845 2.573532 0.000000 2.804318 2.692140 5.386093 6.533294 7.486821 2.178721 2.781128 1.104541 2.171002 4.276172 3.709847 3.942660 3.885421 4.453112 4.548694 4.032450 4.322523 5.658455 3.572158 6.345279 3.093837 2.582424 2.949732 1.775204 0.000000 2.163441 4.996689 8.422196 9.296576 10.399140 2.741446 4.239135 2.191952 1.121863 5.144753 2.632997 2.972971 6.393417 7.263497 4.150606 3.937817 7.364807 8.329162 6.654930 9.272664 2.574996 2.946616 4.499540 2.605186 3.097210 0.000000 2.114237 4.450001 7.284811 8.184922 9.090684 2.833775 4.224126 2.162453 1.106377 5.301246 3.385741 2.514754 5.884089 6.431164 4.628752 2.742015 6.407528 7.391576 5.856301 8.074407 3.276743 2.570882 4.723636 3.083085 2.458757 1.781362 0.000000 5.649108 1.030769 4.518673 4.442321 6.122554 2.711852 2.099756 3.444423 4.547063 2.822158 6.613038 6.548034 2.093798 2.676051 7.579637 6.284987 3.475139 3.358171 3.870689 4.858833 3.677411 2.469371 2.974470 4.151867 3.045822 5.121409 4.328946 0.000000 6.655552 2.868857 7.053593 6.514746 8.542538 2.794808 2.202053 4.293567 5.257947 1.107458 7.294265 7.643221 3.626628 4.817670 8.541033 7.800307 5.913759 5.259933 6.192039 7.250861 2.931231 2.657297 3.101872 4.785441 4.599333 5.256603 5.225343 2.727092 0.000000 7.304537 2.809782 6.669255 6.144129 8.251544 3.527735 2.215604 4.786052 6.077250 1.105426 7.753989 8.494441 2.866507 4.266233 8.809537 8.702725 5.446317 4.788973 5.709069 6.900896 3.713931 3.850841 2.554591 4.948156 4.967637 6.179185 6.269320 3.160138 1.790953 0.000000 6.536982 3.498140 7.841809 7.623641 9.599111 2.824564 2.206528 4.189264 5.244206 1.106235 6.810383 7.722247 4.131417 5.580800 8.018980 8.194623 6.556070 6.289815 6.503991 8.245545 2.479347 3.288231 2.505771 4.276494 4.756185 5.052542 5.567845 3.838187 1.789005 1.784906 0.000000 2.106038 5.677797 8.505305 9.860686 10.730836 3.965620 4.960306 2.779989 2.517832 6.135002 1.105712 3.395558 6.752897 7.609662 2.161529 4.615363 7.417448 8.911161 6.285288 9.611350 3.891607 4.698005 4.630280 2.163971 3.437916 2.557172 3.596492 6.194971 6.655138 6.955131 5.975149 0.000000 2.164325 6.998492 9.746719 11.109242 11.867921 5.041679 6.308665 3.929942 2.926534 7.390556 1.121002 2.676598 8.217487 8.993036 2.191200 4.189272 8.761284 10.228224 7.677915 10.825858 4.866388 5.496839 6.177064 3.694111 4.582758 2.690454 3.746681 7.330311 7.724148 8.323011 7.190224 1.781446 0.000000 2.108773 7.389357 9.142977 10.716670 11.027895 5.931842 7.198562 4.616393 3.396019 8.478310 2.530363 1.105308 8.615025 8.977900 2.727262 2.160998 8.463932 10.112768 7.445627 10.214363 6.180959 6.048832 7.271687 4.810772 4.739832 3.805227 3.593434 7.508626 8.632981 9.385931 8.591261 3.606234 2.630947 0.000000 2.164723 6.923739 9.293423 10.504094 11.094159 5.150758 6.598874 4.181606 2.671275 7.672074 2.940713 1.120613 8.304877 8.791367 3.891237 2.191276 8.534413 9.813222 7.739403 10.207159 5.274744 5.047794 6.888718 4.646659 4.530245 2.779023 2.574224 6.880066 7.650194 8.675370 7.740719 3.786573 2.732566 1.781458 0.000000 6.636325 2.097582 4.149868 4.529810 6.128269 4.068286 2.721162 4.384261 5.898844 3.482642 7.126637 7.883386 1.108867 2.167639 7.712224 7.869318 2.835689 3.342008 2.861571 4.775266 4.804385 4.610166 2.412700 4.354669 3.955103 6.481723 6.180351 2.975240 4.204900 3.139598 4.251715 6.430713 8.027107 8.600349 8.454900 0.000000 7.549954 2.185559 4.574947 3.973979 6.057948 4.328084 2.880824 5.133112 6.545608 2.928495 8.203216 8.681226 1.117657 2.146620 9.004972 8.560008 3.466654 2.615868 4.117156 4.709421 5.009197 4.542588 3.126703 5.374271 4.802907 7.017927 6.610060 2.557745 3.322891 2.299680 3.900037 7.534772 8.994077 9.537234 9.096417 1.782091 0.000000 2.774652 6.619627 8.098564 9.959849 10.295395 5.658895 6.397428 4.159859 3.975445 7.823564 2.180927 3.597974 7.456794 7.913334 1.103887 4.410727 7.270004 9.263559 5.898503 9.374639 5.960927 6.296438 5.979095 3.648234 4.154530 4.538676 4.766229 7.164412 8.376092 8.487315 7.903836 2.505546 3.107315 3.285085 4.493410 7.038041 8.440169 0.000000 2.838368 7.809487 9.392639 11.208867 11.474190 6.498498 7.526790 5.033237 4.281094 8.884287 2.207405 2.939498 8.827592 9.266351 1.105186 3.963091 8.641414 10.553553 7.362947 10.619563 6.684318 6.954027 7.274839 4.747558 5.163151 4.659414 4.914110 8.195563 9.292547 9.679226 8.903640 3.099801 2.574979 2.156364 3.674146 8.540551 9.792247 1.785303 0.000000 3.477645 7.794210 9.783502 11.525593 12.011871 6.389737 7.270193 5.041410 4.613787 8.530161 2.189295 4.145588 8.707860 9.363767 1.106378 5.360753 8.864867 10.724305 7.513303 11.034874 6.386397 7.080718 6.804109 4.402303 5.376731 4.767829 5.525185 8.353903 9.102883 9.266459 8.383470 2.496259 2.514492 3.631741 4.715164 8.245961 9.596202 1.797457 1.784230 0.000000 2.778177 6.326971 7.145523 8.781143 8.814162 5.645346 6.642735 4.379275 3.617171 8.030461 3.974206 2.180845 7.421676 7.405078 4.134628 1.103793 6.718485 8.404433 5.894283 8.151850 6.304729 5.554815 6.869944 4.890190 3.936177 4.537818 3.343188 6.293678 8.089681 8.803883 8.460281 4.736588 4.576978 2.497166 3.106688 7.574060 8.414495 4.001542 3.795444 5.232908 0.000000 2.820115 5.706970 7.243481 8.426441 8.798736 4.779149 5.938663 3.880922 2.930189 7.130655 4.268161 2.206226 6.987818 7.093682 5.000150 1.105333 6.719430 7.953322 6.183013 8.046502 5.398544 4.395849 6.421111 4.705284 3.620257 3.725444 2.170152 5.451810 6.984796 7.993815 7.564526 4.888074 4.674170 3.098587 2.582131 7.344639 7.842911 5.044055 4.849185 6.063141 1.784300 0.000000 3.475475 7.417887 8.594001 9.979253 10.083859 6.368433 7.592458 5.310526 4.140178 8.813040 4.623044 2.190574 8.662347 8.715500 5.010163 1.106434 8.184082 9.599877 7.509087 9.461139 6.862062 6.070584 7.969601 5.943099 5.120701 4.760415 3.618629 7.219043 8.701602 9.699813 9.162756 5.524973 4.824443 2.505184 2.508778 8.932779 9.561930 5.227294 4.476787 6.028424 1.797532 1.785662 0.000000 8.911844 3.697078 3.862920 2.086228 4.428813 6.028052 4.853297 6.730659 7.961412 4.898361 9.822124 9.806498 2.766534 2.183705 10.563874 9.324518 3.426422 1.097932 4.743080 3.293057 6.860197 5.882912 5.319672 7.199298 6.150920 8.577349 7.742939 3.480268 4.844726 4.351433 5.961078 9.332210 10.647948 10.700924 10.250187 3.638829 2.379898 9.932986 11.200853 11.297220 9.112888 8.495058 10.203227 0.000000 5.982691 4.275367 2.519531 4.787717 4.722291 5.771111 5.345257 5.042012 6.016857 6.703244 6.718829 6.812968 4.120691 3.460918 6.698681 6.305509 2.148997 4.559733 1.100656 3.891568 6.774314 6.080337 5.183335 5.147137 4.010967 7.042663 6.117859 4.699454 7.142366 6.772439 7.488356 6.545186 7.807234 7.255783 7.744152 3.960019 5.179479 5.749117 7.141493 7.469010 5.531280 6.077838 7.218087 5.561325 0.000000 4.912384 2.637377 3.261155 4.847120 5.564363 4.004806 3.559160 3.427653 4.624589 4.974935 5.640695 5.960533 2.828841 2.796038 5.969998 5.704995 2.157762 4.145152 1.103811 4.417405 4.994232 4.409655 3.428549 3.570357 2.476861 5.554640 4.812581 3.225662 5.457554 5.160300 5.716463 5.296404 6.675650 6.569554 6.751809 2.689650 3.945872 5.173449 6.582805 6.721448 5.187398 5.341197 6.737613 4.926177 1.810551 0.000000 6.401630 3.757987 3.099425 4.824439 5.369406 5.421994 4.624936 4.943861 6.233304 5.843160 6.884690 7.516016 3.214594 2.976688 6.965646 7.314241 2.164373 4.243675 1.107992 4.291868 6.303569 5.960175 4.198140 4.798907 4.128659 7.099654 6.540492 4.482879 6.491824 5.724263 6.551610 6.427859 7.961230 7.994313 8.368189 2.651541 4.180361 6.029824 7.640558 7.555216 6.674149 7.049002 8.332356 5.078138 1.789129 1.782857 0.000000 10.642743 6.908765 3.268391 2.520062 1.016154 9.173270 8.380871 9.241866 10.182602 8.980462 11.745174 11.167642 6.187928 4.698892 12.063290 10.183871 4.404367 3.869602 5.710270 2.070358 10.226932 8.929572 8.735931 9.765390 8.272998 11.113582 9.784694 6.632351 8.913021 8.647195 10.068985 11.581302 12.705428 11.871249 11.846892 6.766831 6.465516 11.244224 12.400110 12.945609 9.639970 9.511379 10.824082 4.547117 5.709131 6.439776 6.264279 0.000000 9.803770 6.796162 2.511852 3.270285 1.016109 8.924220 8.263385 8.698924 9.575484 9.138495 10.855185 10.292533 6.188560 4.687938 10.980752 9.292060 3.869862 4.373735 4.835088 2.069721 10.014308 8.788713 8.488805 9.141409 7.646810 10.592131 9.250902 6.664474 9.199477 8.918678 10.183682 10.770684 11.863971 10.873405 11.086645 6.582999 6.741742 10.101014 11.251777 11.858548 8.603923 8.774474 9.923958 5.318076 4.535753 5.666993 5.413600 1.775592 0.000000 0.4266488 0.1291965 0.1104834 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= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 79113 LenC2= 13382 LenP2D= 40788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.15D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -861.100674634204 -861.234414191354 -0.133739557150 -861.540434108685 -0.306019917331 -861.543767715246 -0.003333606561 -861.558750863242 -0.014983147996 -861.559950783615 -0.001199920373 -861.560035865563 -0.000085081948 -861.560047470600 -0.000011605037 -861.560262907417 -0.000215436818 -861.560262812651 0.000000094766 -861.560263306963 -0.000000494312 -861.560263425015 -0.000000118052 -861.560263456150 -0.000000031135 -861.560263457066 -0.000000000916 -861.560263457207 -0.000000000141 -861.560263457216 -0.000000000009 -861.560263457 16 8.574264534086e+02 -5.092987967575e+03 1.829074079706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.59853784e-01 5.24581249e-01 1.76891988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 7 7 7 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 1 1 1 1 1 1 -0.014799278 0.011336563 0.003122904 0.002519305 0.005398974 -0.013683053 0.014640549 -0.002261337 0.007755128 0.010397343 -0.013192487 0.006701546 -0.010558538 0.006056360 0.001260330 0.001669034 0.000377571 -0.009241941 -0.004746423 -0.001151076 0.005110755 0.000238781 -0.003313287 0.006248881 0.007132779 -0.013764944 -0.002165864 0.002596973 0.001854098 -0.004535775 0.011837421 -0.002503406 0.000415023 0.005422117 -0.007614791 -0.007712652 -0.010242143 -0.003547217 -0.004211049 -0.002845100 0.004112717 -0.006261765 0.001244000 -0.002197784 -0.002329139 0.001436571 -0.002917614 0.001000910 0.007373088 -0.001793738 0.006154464 0.003252393 -0.000913882 0.002307047 -0.016794849 -0.006822673 -0.000778175 -0.004904195 0.007115705 -0.007174713 -0.000946078 0.001587475 -0.001253515 0.002583173 -0.000477073 0.002005048 0.000933672 -0.001299549 0.007550391 -0.000468318 0.003118330 -0.000437930 -0.002839046 0.003612665 0.001719073 -0.004584867 0.003437251 -0.001826323 0.000016749 0.000091763 -0.004818089 0.001091455 0.001584983 0.006054904 -0.000070906 -0.001229554 0.008341967 0.006317895 0.002021429 -0.003004797 -0.004973179 0.004631407 -0.002963879 -0.003346312 -0.003588636 0.003672765 -0.003797820 0.002611471 0.002360869 0.003578764 0.003801663 0.002344965 -0.002450661 0.004491850 0.000363786 0.000631989 0.002059894 0.003222486 0.002155712 -0.000189855 0.001976160 0.004091386 0.000488654 0.000257577 -0.005136228 -0.002889617 0.001568976 -0.003832103 0.001011808 -0.007124127 0.000949470 -0.002256402 -0.003328706 0.001471644 0.003857810 0.004360941 -0.005152502 -0.002926035 0.005660209 -0.001122474 -0.000462493 -0.000648067 0.005197677 0.000623460 0.001206935 0.001683293 0.002324649 -0.001836713 -0.000036837 0.000862524 -0.005418063 0.006829094 0.007680854 0.000994618 -0.003644470 -0.008838477 -0.002984320 0.016794849 0.005177419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.569121215684 -861.569277231423 -0.000156015739 -861.569276376925 0.000000854498 -861.569540358065 -0.000263981141 -861.569540068562 0.000000289504 -861.569540754153 -0.000000685591 -861.569540911208 -0.000000157055 -861.569540939843 -0.000000028635 -861.569540940131 -0.000000000288 -861.569540940162 -0.000000000030 -861.569540940157 0.000000000005 -861.569540940 11 8.571368003258e+02 -5.088671257445e+03 1.827098551701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.008364 -13.989319 -13.987972 -13.978353 -13.975038 -9.994124 -9.948993 -9.936633 -9.927213 -9.926712 -9.910278 -9.909459 -9.907265 -9.907068 -9.889175 -9.882917 -9.878776 -9.877750 -9.875675 -9.874348 -0.909324 -0.826347 -0.823390 -0.817345 -0.805698 -0.725555 -0.700009 -0.677458 -0.670531 -0.650256 -0.639049 -0.609519 -0.592625 -0.565050 -0.551045 -0.550692 -0.535695 -0.518138 -0.493816 -0.493255 -0.466531 -0.439854 -0.428874 -0.426357 -0.417415 -0.410752 -0.393740 -0.389136 -0.385399 -0.380358 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15.960263 15.957963 15.959140 15.959172 15.958420 15.953716 15.957358 15.956495 15.954680 15.957063 15.957132 15.957177 1.830145 1.748981 1.717613 1.849678 2.070714 1.536515 1.564593 1.391057 1.480800 1.517291 1.437860 1.607292 1.508650 1.530106 1.521470 1.553937 1.420482 1.242482 1.356937 1.341941 1.545551 1.448076 1.020369 1.244065 1.125439 1.170682 1.034413 1.120648 1.239399 1.195299 1.051135 1.193029 1.076950 1.246687 1.100908 1.209008 1.337067 1.184632 1.090381 1.231142 1.240605 1.204309 1.244369 1.188388 1.149479 1.251435 1.185441 1.211769 1.324844 1.252991 1.333690 1.449543 1.907146 1.657179 1.881164 1.711108 1.688413 1.715107 1.743714 1.382809 1.475812 1.272009 1.151111 1.301574 1.103452 1.072014 1.174107 1.096169 1.479033 1.061924 1.218206 1.172315 1.289936 1.257755 1.193551 1.476090 1.059027 1.169417 1.109168 1.277567 1.088100 1.339517 1.040191 1.211573 1.038614 1.198007 1.308164 1.193160 1.265293 1.145486 1.107505 1.171827 1.277335 1.203357 1.381321 1.373192 1.359080 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3.088403 3.083190 2.804071 2.764256 3.333851 3.583466 3.575232 3.805147 3.464586 3.608269 57.407778 57.402580 57.408473 57.409817 57.410859 57.407675 57.411918 57.389630 57.390291 57.392824 57.383500 57.387518 57.389921 57.379607 57.384655 80.071894 80.072923 80.070194 80.072534 80.071898 8.571368003258D+02 PT3446.800S Sat Dec 2 05:03:50 2017 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 46 47 48 49 N N N N N 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 H H H H H H -0.112744 -0.317400 -0.092430 -0.047296 -0.569070 -0.425675 -0.044565 -0.364318 -0.349219 -0.737684 -0.313268 -0.313109 -0.478760 0.295577 -0.698755 -0.693058 0.126985 -0.419795 -0.798551 -0.047562 0.187588 0.194635 0.201505 0.183789 0.239792 0.181745 0.195439 0.249433 0.214310 0.217515 0.224084 0.199776 0.186133 0.198537 0.184548 0.211137 0.183498 0.235133 0.209467 0.209911 0.234920 0.209511 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1.56992 22.37538 22.45678 22.49849 22.53476 22.56476 22.58656 22.59677 22.63954 22.64004 22.65000 22.65413 22.65468 22.67260 22.71094 22.72348 31.46006 31.51858 31.53771 31.55349 31.56254 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 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0.51779 0.84681 0.93732 0.79216 0.17246 0.18792 0.20715 1.17417 0.81425 0.72399 0.72574 0.90293 0.93952 0.90082 0.18512 0.23267 0.19356 1.17444 0.81432 0.78428 0.24858 0.84049 0.87449 0.81428 0.16901 0.13746 0.17802 0.51346 0.29647 0.51254 0.30285 0.51767 0.28593 0.51494 0.30230 0.51094 0.25222 0.51280 0.31027 0.51779 0.28224 0.50369 0.25054 0.50981 0.28392 0.51217 0.26621 0.50999 0.27137 0.51844 0.27612 0.51251 0.30409 0.51819 0.28037 0.51303 0.30311 0.51394 0.27675 0.51392 0.29946 0.50896 0.26234 0.51248 0.28030 0.50974 0.28665 0.50906 0.26194 0.51253 0.27813 0.50970 0.28770 0.51706 0.24084 0.50757 0.24520 0.50329 0.22644 0.50591 0.26765 0.48896 0.18316 0.48882 0.18319 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 46 47 48 49 N N N N N 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 H H H H H H -0.103252 -0.311075 -0.095524 -0.049201 -0.591186 -0.417497 -0.030708 -0.365247 -0.357892 -0.724832 -0.325368 -0.322665 -0.499634 0.327917 -0.677786 -0.671933 0.109537 -0.417866 -0.792770 -0.035371 0.190070 0.184613 0.196397 0.182754 0.236841 0.176934 0.199971 0.245771 0.206272 0.221621 0.218646 0.205446 0.183398 0.201438 0.183857 0.209315 0.186614 0.228696 0.207220 0.203611 0.229006 0.209346 0.202598 0.242104 0.247234 0.270266 0.226438 0.327880 0.327993 0.00000 -5.01416673e-01 4.96522645e-01 -6.10287984e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2745 1.2620 -0.1551 1.8003 -121.0056 -117.7358 -120.5898 -6.5867 2.3236 -4.7352 -1.2285 2.0413 -0.8127 -6.5867 2.3236 -4.7352 58.8315 -26.8704 -12.5049 59.7060 -63.8526 24.5497 30.4915 -11.6693 12.8613 -24.8924 -9503.7904 -2564.9281 -1078.4450 -434.1399 -179.6472 -198.6911 144.0112 -386.3592 183.9485 -1839.9170 -1721.1689 -590.2087 -143.9874 -46.0047 -97.7668 0 -861.5695409 5.955E-9 4.415E-5 -0.9133914,1.517636,-0.6042447,-4.8970828,1.7275286,-3.5205412 C01 [X(C15H29N5)] -0.5014167 0.4965226 -0.0610288 @ -0.000043147 0.000065279 0.000032204 -0.000008215 0.000033150 -0.000010436 0.000013013 0.000032262 -0.000057596 0.000045472 -0.000002557 -0.000029307 0.000135819 -0.000095935 -0.000008137 -0.000023906 0.000042914 -0.000019604 -0.000017635 -0.000140491 0.000041061 -0.000032682 -0.000045287 0.000053330 0.000062407 -0.000088693 -0.000049569 -0.000014702 0.000060463 -0.000017663 0.000072902 0.000009325 0.000009456 0.000012215 -0.000034884 0.000005899 -0.000132983 -0.000011417 -0.000060663 0.000017288 -0.000004479 -0.000006652 0.000013059 -0.000063671 0.000042423 0.000081550 0.000004026 -0.000018393 0.000120067 0.000023354 -0.000006537 -0.000016451 -0.000040234 0.000027256 -0.000233253 -0.000064431 0.000027113 -0.000093533 -0.000005856 0.000111621 -0.000013528 0.000008141 -0.000008391 0.000034310 0.000002114 -0.000022534 0.000006698 -0.000009574 -0.000010058 0.000033664 0.000028384 -0.000037041 -0.000022105 0.000002461 0.000029439 -0.000039808 0.000056044 0.000001718 0.000000395 -0.000030817 0.000016037 0.000019810 -0.000001402 -0.000024550 -0.000007809 0.000007313 -0.000016827 0.000009158 -0.000052910 -0.000001666 0.000011673 0.000017983 0.000008102 -0.000010819 -0.000003463 -0.000009683 -0.000023347 -0.000001811 0.000016866 -0.000011925 0.000018299 -0.000052554 0.000006301 0.000021835 0.000006272 0.000005522 0.000020922 0.000037104 0.000072809 0.000012441 -0.000008416 -0.000009889 0.000027777 0.000007688 -0.000013889 0.000003299 0.000017592 -0.000023855 0.000012822 0.000016845 -0.000027108 0.000023039 0.000015151 0.000001310 0.000026970 0.000005279 -0.000016057 0.000028237 0.000013017 0.000000719 0.000009702 -0.000025747 0.000043899 0.000026903 0.000011848 0.000048937 0.000017971 -0.000008229 0.000056732 -0.000018076 -0.000017206 -0.000058672 0.000022132 -0.000024865 -0.000030410 0.000050424 -0.000000999 250.19399999999985 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000224608 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H29N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.19399999999985 0 1 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5653.inp" -scrdir="/scratch/" chk=000224608-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224608 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 14 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 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 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| 0.000420 0.000100 0.069606 0.024710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.430551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.8664050646 258 596 258 77 77 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 49 49 49 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 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427107 0.000000 7.780646 4.446082 0.000000 9.171977 4.669145 2.454702 0.000000 9.815100 6.312113 2.343528 2.347297 0.000000 3.894739 2.475171 6.605971 7.052183 8.542790 0.000000 5.119386 1.487775 5.867986 6.083460 7.789963 1.549164 0.000000 2.527822 3.073817 6.398121 7.367104 8.489892 1.544070 2.592409 0.000000 1.488097 4.418246 7.450647 8.483003 9.434787 2.565339 3.958595 1.543055 0.000000 6.415570 2.550862 6.845082 6.538695 8.529981 2.554993 1.554259 3.942870 5.117665 0.000000 1.488026 6.214683 8.726442 10.188697 10.883062 4.525130 5.660519 3.210889 2.470667 6.890454 0.000000 1.488019 6.507107 8.509838 9.912547 10.365025 5.010659 6.327414 3.796996 2.478277 7.563712 2.478142 0.000000 6.672915 1.484777 3.839730 3.826800 5.629921 3.847869 2.530078 4.366475 5.794995 3.165861 7.359853 7.800701 0.000000 7.220424 2.476897 2.437630 2.454466 4.114389 4.927321 3.848507 5.202043 6.500149 4.559281 8.065670 8.190381 1.516176 0.000000 2.527460 7.097869 8.961476 10.707782 11.138642 5.768926 6.710220 4.326784 3.808348 8.047249 1.540974 3.174855 8.073285 8.631872 0.000000 2.522904 6.405968 7.770093 9.181054 9.411603 5.379396 6.562505 4.248920 3.177266 7.836746 3.808589 1.541076 7.643955 7.763650 4.295389 0.000000 6.895081 3.209489 1.365150 2.816408 3.582434 5.402370 4.574808 5.262307 6.455908 5.598099 7.752522 7.790398 2.591305 1.431885 8.094322 7.255832 0.000000 8.404372 3.490015 2.765459 1.362693 3.562666 5.921997 4.832282 6.379797 7.599228 5.215007 9.338559 9.273302 2.548611 1.414076 9.960253 8.720520 2.415642 0.000000 5.912430 3.334252 2.450946 4.325263 4.793556 5.039288 4.411576 4.530624 5.709116 5.703950 6.614018 6.897086 3.055641 2.571657 6.788431 6.524770 1.509946 3.827066 0.000000 8.828359 4.983221 1.377236 1.375549 1.375698 7.279612 6.450566 7.304149 8.350805 7.184778 9.847878 9.505428 4.254331 2.738766 10.193351 8.690402 2.341512 2.308350 3.712773 0.000000 4.192788 3.423131 7.672962 8.041563 9.614507 1.109135 2.173646 2.184242 2.851384 2.661811 4.552491 5.307097 4.681897 5.892937 5.907873 5.921089 6.436710 6.857495 6.028175 8.333103 0.000000 4.177386 2.676127 6.630933 6.876809 8.368573 1.112407 2.174849 2.186831 2.750909 2.862292 5.063091 5.023460 4.131144 5.020851 6.359960 5.174304 5.550189 5.827091 5.405351 7.165554 1.775665 0.000000 5.171149 2.091397 6.006222 6.467321 8.079620 2.168581 1.110949 2.739050 4.221305 2.175582 5.463572 6.521378 2.695737 4.074831 6.362186 6.894533 4.651569 5.214316 4.233205 6.728161 2.576655 3.079064 0.000000 2.739199 3.542956 6.756609 7.862825 8.969580 2.176691 2.871798 1.108997 2.184887 4.201694 2.899009 4.191349 4.608068 5.552557 3.864081 4.870829 5.556706 6.832365 4.621508 7.757876 2.494793 3.096844 2.573531 0.000000 2.804318 2.692139 5.386093 6.533294 7.486821 2.178721 2.781127 1.104541 2.171002 4.276172 3.709847 3.942660 3.885421 4.453113 4.548694 4.032451 4.322523 5.658454 3.572158 6.345279 3.093837 2.582424 2.949732 1.775204 0.000000 2.163441 4.996688 8.422196 9.296576 10.399139 2.741445 4.239135 2.191952 1.121863 5.144752 2.632997 2.972972 6.393417 7.263497 4.150606 3.937817 7.364807 8.329161 6.654929 9.272664 2.574996 2.946616 4.499540 2.605186 3.097210 0.000000 2.114237 4.450000 7.284812 8.184923 9.090684 2.833774 4.224127 2.162453 1.106377 5.301246 3.385741 2.514753 5.884089 6.431165 4.628752 2.742015 6.407528 7.391576 5.856301 8.074407 3.276743 2.570882 4.723636 3.083085 2.458757 1.781362 0.000000 5.649109 1.030769 4.518673 4.442321 6.122553 2.711852 2.099756 3.444423 4.547064 2.822158 6.613039 6.548034 2.093798 2.676051 7.579638 6.284988 3.475139 3.358171 3.870689 4.858833 3.677411 2.469371 2.974471 4.151867 3.045823 5.121409 4.328947 0.000000 6.655552 2.868856 7.053592 6.514746 8.542537 2.794808 2.202053 4.293566 5.257947 1.107458 7.294265 7.643221 3.626628 4.817670 8.541033 7.800307 5.913759 5.259933 6.192039 7.250861 2.931231 2.657297 3.101872 4.785440 4.599333 5.256602 5.225343 2.727092 0.000000 7.304537 2.809782 6.669255 6.144128 8.251543 3.527736 2.215604 4.786052 6.077250 1.105426 7.753990 8.494441 2.866507 4.266233 8.809537 8.702725 5.446317 4.788973 5.709068 6.900896 3.713932 3.850841 2.554591 4.948155 4.967636 6.179185 6.269320 3.160138 1.790953 0.000000 6.536982 3.498140 7.841809 7.623641 9.599110 2.824564 2.206528 4.189264 5.244207 1.106236 6.810383 7.722246 4.131418 5.580801 8.018980 8.194623 6.556070 6.289815 6.503991 8.245545 2.479347 3.288231 2.505771 4.276494 4.756185 5.052542 5.567845 3.838187 1.789004 1.784906 0.000000 2.106037 5.677797 8.505304 9.860686 10.730835 3.965620 4.960306 2.779989 2.517832 6.135002 1.105712 3.395558 6.752897 7.609662 2.161529 4.615363 7.417448 8.911160 6.285288 9.611350 3.891607 4.698005 4.630279 2.163972 3.437916 2.557172 3.596492 6.194972 6.655138 6.955131 5.975149 0.000000 2.164325 6.998492 9.746718 11.109242 11.867920 5.041679 6.308665 3.929942 2.926533 7.390556 1.121002 2.676598 8.217487 8.993036 2.191200 4.189272 8.761284 10.228223 7.677914 10.825858 4.866388 5.496839 6.177064 3.694111 4.582758 2.690454 3.746680 7.330311 7.724147 8.323011 7.190224 1.781446 0.000000 2.108773 7.389356 9.142976 10.716670 11.027894 5.931841 7.198562 4.616393 3.396018 8.478310 2.530363 1.105308 8.615025 8.977900 2.727262 2.160997 8.463932 10.112767 7.445626 10.214363 6.180958 6.048832 7.271687 4.810773 4.739832 3.805228 3.593433 7.508627 8.632981 9.385931 8.591261 3.606234 2.630948 0.000000 2.164723 6.923739 9.293422 10.504094 11.094159 5.150757 6.598874 4.181606 2.671274 7.672074 2.940713 1.120613 8.304877 8.791367 3.891238 2.191275 8.534413 9.813222 7.739402 10.207159 5.274743 5.047794 6.888718 4.646659 4.530245 2.779024 2.574224 6.880066 7.650194 8.675370 7.740719 3.786573 2.732566 1.781458 0.000000 6.636325 2.097582 4.149868 4.529810 6.128269 4.068286 2.721161 4.384260 5.898844 3.482641 7.126637 7.883385 1.108867 2.167640 7.712224 7.869319 2.835689 3.342008 2.861571 4.775266 4.804385 4.610166 2.412699 4.354668 3.955103 6.481723 6.180351 2.975240 4.204900 3.139598 4.251715 6.430713 8.027107 8.600348 8.454900 0.000000 7.549955 2.185559 4.574946 3.973978 6.057947 4.328084 2.880824 5.133112 6.545609 2.928495 8.203216 8.681226 1.117658 2.146620 9.004973 8.560008 3.466654 2.615868 4.117156 4.709421 5.009197 4.542588 3.126704 5.374270 4.802907 7.017927 6.610061 2.557745 3.322891 2.299680 3.900037 7.534772 8.994078 9.537234 9.096417 1.782091 0.000000 2.774651 6.619627 8.098564 9.959849 10.295395 5.658895 6.397428 4.159859 3.975444 7.823563 2.180927 3.597974 7.456795 7.913335 1.103887 4.410727 7.270004 9.263559 5.898502 9.374639 5.960927 6.296438 5.979095 3.648235 4.154530 4.538676 4.766228 7.164412 8.376092 8.487315 7.903836 2.505546 3.107314 3.285085 4.493409 7.038041 8.440170 0.000000 2.838368 7.809487 9.392639 11.208868 11.474190 6.498498 7.526790 5.033238 4.281094 8.884287 2.207405 2.939499 8.827593 9.266352 1.105186 3.963091 8.641414 10.553553 7.362947 10.619563 6.684318 6.954027 7.274839 4.747559 5.163151 4.659414 4.914110 8.195564 9.292547 9.679227 8.903640 3.099801 2.574979 2.156365 3.674147 8.540551 9.792247 1.785302 0.000000 3.477644 7.794210 9.783502 11.525593 12.011870 6.389736 7.270193 5.041410 4.613786 8.530161 2.189295 4.145587 8.707860 9.363767 1.106377 5.360752 8.864867 10.724305 7.513302 11.034874 6.386397 7.080718 6.804108 4.402304 5.376731 4.767829 5.525184 8.353903 9.102883 9.266459 8.383470 2.496259 2.514492 3.631741 4.715164 8.245961 9.596202 1.797456 1.784230 0.000000 2.778177 6.326971 7.145523 8.781143 8.814162 5.645346 6.642735 4.379276 3.617171 8.030461 3.974206 2.180845 7.421676 7.405078 4.134628 1.103794 6.718485 8.404433 5.894283 8.151851 6.304728 5.554816 6.869944 4.890191 3.936178 4.537819 3.343189 6.293679 8.089681 8.803883 8.460282 4.736588 4.576978 2.497166 3.106688 7.574061 8.414496 4.001542 3.795445 5.232908 0.000000 2.820116 5.706970 7.243481 8.426441 8.798736 4.779149 5.938663 3.880923 2.930189 7.130655 4.268161 2.206227 6.987818 7.093682 5.000151 1.105333 6.719430 7.953321 6.183013 8.046502 5.398544 4.395849 6.421111 4.705284 3.620257 3.725445 2.170153 5.451810 6.984796 7.993815 7.564526 4.888075 4.674170 3.098587 2.582131 7.344639 7.842911 5.044055 4.849186 6.063142 1.784301 0.000000 3.475475 7.417886 8.594001 9.979253 10.083858 6.368433 7.592457 5.310526 4.140178 8.813040 4.623044 2.190574 8.662347 8.715499 5.010164 1.106433 8.184081 9.599876 7.509087 9.461139 6.862061 6.070584 7.969600 5.943098 5.120701 4.760415 3.618629 7.219043 8.701602 9.699813 9.162755 5.524973 4.824443 2.505183 2.508778 8.932778 9.561930 5.227294 4.476787 6.028423 1.797531 1.785662 0.000000 8.911844 3.697078 3.862919 2.086227 4.428812 6.028052 4.853297 6.730659 7.961413 4.898361 9.822124 9.806498 2.766534 2.183704 10.563874 9.324518 3.426422 1.097932 4.743080 3.293056 6.860197 5.882911 5.319672 7.199297 6.150920 8.577349 7.742940 3.480267 4.844727 4.351433 5.961078 9.332209 10.647948 10.700924 10.250186 3.638829 2.379898 9.932986 11.200853 11.297220 9.112888 8.495058 10.203226 0.000000 5.982691 4.275367 2.519531 4.787717 4.722290 5.771111 5.345257 5.042012 6.016858 6.703244 6.718830 6.812968 4.120691 3.460919 6.698682 6.305510 2.148996 4.559732 1.100657 3.891568 6.774314 6.080337 5.183336 5.147137 4.010967 7.042663 6.117860 4.699455 7.142366 6.772439 7.488356 6.545186 7.807234 7.255783 7.744153 3.960019 5.179480 5.749117 7.141494 7.469011 5.531281 6.077838 7.218087 5.561325 0.000000 4.912384 2.637377 3.261155 4.847120 5.564362 4.004806 3.559160 3.427653 4.624589 4.974934 5.640695 5.960533 2.828840 2.796039 5.969998 5.704996 2.157762 4.145152 1.103811 4.417405 4.994232 4.409655 3.428549 3.570357 2.476861 5.554640 4.812581 3.225662 5.457554 5.160300 5.716463 5.296404 6.675649 6.569553 6.751808 2.689650 3.945873 5.173449 6.582805 6.721448 5.187398 5.341197 6.737613 4.926177 1.810552 0.000000 6.401630 3.757987 3.099425 4.824439 5.369406 5.421995 4.624936 4.943861 6.233304 5.843160 6.884690 7.516016 3.214594 2.976689 6.965645 7.314241 2.164373 4.243675 1.107991 4.291868 6.303569 5.960175 4.198140 4.798906 4.128659 7.099653 6.540492 4.482879 6.491824 5.724264 6.551610 6.427859 7.961230 7.994312 8.368188 2.651542 4.180362 6.029824 7.640558 7.555216 6.674149 7.049001 8.332356 5.078138 1.789129 1.782857 0.000000 10.642744 6.908765 3.268392 2.520062 1.016155 9.173270 8.380870 9.241866 10.182603 8.980462 11.745175 11.167642 6.187927 4.698891 12.063290 10.183871 4.404367 3.869601 5.710271 2.070358 10.226932 8.929572 8.735932 9.765390 8.272999 11.113582 9.784694 6.632351 8.913021 8.647195 10.068985 11.581302 12.705429 11.871248 11.846892 6.766831 6.465515 11.244225 12.400111 12.945610 9.639970 9.511379 10.824082 4.547117 5.709131 6.439777 6.264280 0.000000 9.803770 6.796163 2.511852 3.270286 1.016109 8.924220 8.263385 8.698923 9.575484 9.138495 10.855185 10.292532 6.188559 4.687938 10.980752 9.292060 3.869862 4.373735 4.835089 2.069721 10.014308 8.788713 8.488806 9.141409 7.646811 10.592131 9.250902 6.664474 9.199477 8.918678 10.183682 10.770684 11.863971 10.873405 11.086645 6.583000 6.741742 10.101014 11.251777 11.858548 8.603924 8.774473 9.923958 5.318076 4.535753 5.666993 5.413600 1.775593 0.000000 C15H29N5 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 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:15,16,10,19,11,12,8,6,9,13,18,7,17,14,20,5,2,4,3,1/E:(1,2)(5,6)/CRV:11.3,13.3,14.3,15.3,18.2,19.2/rA:49NNN2N2NCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s1s8;s7;s1;s1;s2;s13;s11;s12;s3s14;s4s14;s17;s3s4s5;s6;s6;s7;s8;s8;s9;s9;s2;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4266489 0.1291965 0.1104834 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= 79113 LenC2= 13382 LenP2D= 40788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.15D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 249 249 249 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -861.123831483318 -861.254147535803 -0.130316052484 -861.552226839112 -0.298079303309 -861.556890015941 -0.004663176830 -861.568225319127 -0.011335303186 -861.569144281684 -0.000918962557 -861.569222403178 -0.000078121494 -861.569230783518 -0.000008380340 -861.569423319902 -0.000192536384 -861.569423495275 -0.000000175373 -861.569423740057 -0.000000244782 -861.569423874704 -0.000000134647 -861.569423905648 -0.000000030945 -861.569423906211 -0.000000000563 -861.569423906362 -0.000000000151 -861.569423906398 -0.000000000036 -861.569423906 16 8.571373621519e+02 -5.088672223279e+03 1.827099032156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865229. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.86D+02 7.87D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.42D+01 1.89D+00. 147 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.95D-01 5.48D-02. 147 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.62D-05 9.39D-04. 63 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.54D-09 1.11D-05. 4 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.03D-13 1.20D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.44D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 657 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.162 18.270 217.128 23.241 -0.325 162.085 353.568 35.737 368.240 56.238 -3.455 279.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4355.700S Sat Dec 2 05:22:07 2017 -14.00837 -13.98931 -13.98796 -13.97836 -13.97503 -9.99411 -9.94898 -9.93662 -9.92721 -9.92671 -9.91028 -9.90945 -9.90726 -9.90706 -9.88917 -9.88291 -9.87878 -9.87774 -9.87567 -9.87434 -0.90932 -0.82635 -0.82338 -0.81735 -0.80569 -0.72555 -0.70000 -0.67745 -0.67053 -0.65025 -0.63904 -0.60952 -0.59262 -0.56505 -0.55104 -0.55069 -0.53569 -0.51814 -0.49381 -0.49325 -0.46653 -0.43985 -0.42887 -0.42635 -0.41741 -0.41075 -0.39373 -0.38913 -0.38540 -0.38035 -0.37609 -0.37194 -0.36388 -0.35784 -0.35284 -0.34478 -0.34258 -0.33720 -0.33049 -0.32545 -0.32246 -0.31341 -0.31274 -0.30682 -0.29866 -0.29144 -0.28935 -0.28363 -0.27681 -0.27055 -0.26890 -0.25729 -0.24401 -0.18962 -0.18690 -0.16856 -0.14959 -0.05727 -0.03077 0.06793 0.07677 0.08075 0.08491 0.08887 0.09164 0.09579 0.09941 0.10649 0.10956 0.11591 0.12021 0.12337 0.12691 0.12840 0.13412 0.13998 0.14516 0.14848 0.15460 0.15599 0.16201 0.16700 0.16844 0.17022 0.17470 0.17750 0.18177 0.18334 0.18674 0.18951 0.19201 0.19475 0.19840 0.19947 0.20484 0.21083 0.21717 0.22277 0.22487 0.22935 0.23815 0.24369 0.24637 0.25762 0.26446 0.26661 0.27279 0.27700 0.28111 0.28448 0.29055 0.29936 0.30529 0.30728 0.31465 0.32033 0.32570 0.33343 0.34074 0.34705 0.34935 0.35484 0.36153 0.36548 0.36650 0.37328 0.37863 0.38715 0.39067 0.39640 0.40146 0.40938 0.41259 0.42324 0.43198 0.43524 0.44168 0.44841 0.45764 0.46449 0.47084 0.48105 0.48893 0.49947 0.50215 0.51084 0.51195 0.53237 0.53748 0.55061 0.56663 0.57333 0.58011 0.59397 0.61947 0.64296 0.65362 0.67904 0.70242 0.71760 0.74021 0.74875 0.77061 0.77901 0.78914 0.81737 0.83110 0.83446 0.86361 0.87034 0.88844 0.90070 0.91548 0.92195 0.92855 0.93559 0.93941 0.95176 0.95964 0.97149 0.97790 0.99215 0.99979 1.01809 1.02554 1.03821 1.05575 1.06532 1.07219 1.07874 1.08983 1.09330 1.09698 1.10764 1.12321 1.12746 1.14240 1.14886 1.16911 1.17559 1.17870 1.20019 1.21713 1.23189 1.24007 1.25797 1.28055 1.29412 1.33904 1.35472 1.36682 1.38775 1.42132 1.43378 1.49317 1.51350 1.55975 1.56993 22.37539 22.45679 22.49849 22.53477 22.56476 22.58657 22.59678 22.63954 22.64004 22.65000 22.65414 22.65468 22.67261 22.71095 22.72349 31.46007 31.51857 31.53771 31.55351 31.56255 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 46 47 48 49 N N N N N 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 H H H H H H -0.103188 -0.310991 -0.095741 -0.049406 -0.591198 -0.417479 -0.030897 -0.364973 -0.358056 -0.724764 -0.325369 -0.322573 -0.499666 0.327632 -0.677751 -0.671891 0.109820 -0.417748 -0.792770 -0.035008 0.190053 0.184623 0.196446 0.182672 0.236790 0.176904 0.199981 0.245773 0.206266 0.221596 0.218629 0.205424 0.183402 0.201404 0.183841 0.209320 0.186632 0.228679 0.207195 0.203601 0.228994 0.209324 0.202583 0.242092 0.247249 0.270236 0.226442 0.327878 0.327991 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 N N N N N C C C C C C C C C C C C C C C -0.103188 -0.065218 -0.095741 -0.049406 0.064671 -0.042804 0.165549 0.054490 0.018830 -0.078273 0.063457 0.062671 -0.103714 0.327632 -0.038277 -0.030990 0.109820 -0.175656 -0.048844 -0.035008 0.00000 4.96363780e-01 4.93235800e-01 -1.08620033e-01 2.33162484e+02 1.82704021e+01 2.17128375e+02 2.32411263e+01 -3.25265538e-01 1.62085334e+02 -14.5763 -7.5027 -0.0005 0.0005 0.0007 3.5908 10.5611 16.8141 22.6980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3077 16.0234 22.4864 43.7785 45.7020 59.4292 76.7322 83.2214 93.1363 113.4205 122.1569 139.7286 141.4303 177.3103 187.0479 204.5723 212.2071 216.0001 225.8255 265.5264 281.1715 287.5746 300.7719 315.3160 335.9841 390.1223 412.0645 439.3568 440.9944 458.9254 465.2705 469.4901 502.1123 505.9249 539.5078 542.7964 574.4071 629.8133 664.8106 733.9798 736.6242 748.9040 776.7967 793.5340 796.8996 798.6927 831.2142 866.8429 899.6560 913.3796 922.5402 936.5726 957.3723 978.1496 979.9022 1001.3029 1012.5421 1046.5728 1049.4970 1069.3017 1072.7078 1074.2009 1080.9365 1084.0802 1085.5363 1098.3359 1131.3534 1148.0447 1157.9040 1174.0378 1202.8756 1210.3995 1231.3752 1246.1838 1273.0052 1275.5316 1277.8643 1285.8405 1289.9023 1294.4280 1305.2133 1314.1289 1327.3978 1347.5707 1360.1872 1363.1569 1370.8723 1374.6059 1377.2051 1384.2681 1386.4801 1386.8852 1402.4975 1435.5180 1455.2623 1456.5477 1460.7067 1461.5514 1465.4131 1468.9589 1470.3984 1472.3206 1476.5704 1477.1654 1477.6367 1483.3774 1486.0413 1488.6970 1489.4417 1519.7381 1568.9569 1606.6206 2831.8163 2840.7703 2855.3010 2872.3716 2945.3313 2963.7958 2967.9025 2977.4894 2978.2134 2980.7413 2981.8555 2989.0221 3009.5759 3021.4114 3027.6544 3032.0250 3061.6799 3063.2693 3064.7659 3070.1406 3072.2312 3073.9631 3090.5371 3090.9699 3108.8652 3120.2908 3422.4760 3560.6366 3720.7499 4.0009 3.5283 3.9586 4.0573 3.4061 2.8245 1.9284 3.1302 2.1783 1.4533 1.3844 2.5734 2.6486 1.4364 1.4788 2.5479 2.0407 2.1101 1.7603 1.9539 2.1467 2.7491 2.6090 2.5460 3.0875 3.2378 2.7105 2.4433 2.6179 2.4313 1.6931 2.0676 2.9931 2.5497 1.0436 4.7928 5.4763 2.6568 1.9327 2.5963 3.0217 1.3963 4.8081 1.1641 1.3894 3.4192 1.4424 1.7823 3.2003 1.8974 1.7278 1.5664 1.7458 1.6731 2.2329 1.6685 2.6010 1.6105 2.4642 2.0625 1.9377 2.5405 3.4899 1.8010 2.1649 2.8718 1.7474 2.0148 1.7305 3.4908 2.3062 1.7978 1.5260 1.3683 2.6782 1.4843 1.1208 1.5763 1.2105 1.2626 1.3382 1.8571 1.6440 1.5199 1.3373 1.3552 1.4256 1.3965 1.2628 1.2575 1.2367 1.2322 2.8497 1.1637 1.1851 1.0587 1.0734 1.0563 1.1559 1.1194 1.0631 1.0930 1.4669 1.0781 1.2611 1.0850 1.0682 1.1241 1.0767 4.7917 4.1776 1.6694 1.0714 1.0723 1.0713 1.0705 1.0648 1.0770 1.0392 1.0634 1.0431 1.0358 1.0358 1.0871 1.0952 1.0845 1.0869 1.0874 1.0991 1.0927 1.0992 1.0988 1.0985 1.0979 1.1001 1.1001 1.0922 1.0998 1.0742 1.0439 1.1058 0.0002 0.0005 0.0012 0.0046 0.0042 0.0059 0.0067 0.0128 0.0111 0.0110 0.0122 0.0296 0.0312 0.0266 0.0305 0.0628 0.0541 0.0580 0.0529 0.0812 0.1000 0.1340 0.1391 0.1491 0.2054 0.2903 0.2712 0.2779 0.3000 0.3017 0.2159 0.2685 0.4446 0.3845 0.1790 0.8320 1.0646 0.6209 0.5033 0.8241 0.9660 0.4614 1.7094 0.4319 0.5199 1.2851 0.5872 0.7891 1.5261 0.9326 0.8664 0.8095 0.9428 0.9432 1.2632 0.9856 1.5712 1.0393 1.5991 1.3894 1.3137 1.7272 2.4025 1.2470 1.5031 2.0411 1.3178 1.5646 1.3670 2.8349 1.9660 1.5519 1.3633 1.2519 2.5571 1.4228 1.0783 1.5356 1.1867 1.2464 1.3432 1.8896 1.7067 1.6262 1.4577 1.4837 1.5785 1.5547 1.4112 1.4197 1.4007 1.3964 3.3026 1.4129 1.4788 1.3234 1.3493 1.3294 1.4625 1.4232 1.3543 1.3959 1.8843 1.3860 1.6223 1.4066 1.3898 1.4678 1.4073 6.5204 6.0590 2.5388 5.0623 5.0983 5.1458 5.2038 5.4426 5.5742 5.3933 5.5547 5.4513 5.4223 5.4264 5.7226 5.8446 5.8333 5.8700 5.8898 6.0704 6.0412 6.0831 6.1024 6.1087 6.1126 6.1908 6.1927 6.2193 6.3089 7.4135 7.7980 9.0198 0.0412 0.0567 0.0328 0.1127 0.5367 0.2340 0.3731 1.4223 1.1352 0.0971 0.0952 0.7163 0.1817 1.3375 0.1771 2.0760 3.4443 1.4841 2.4010 2.1580 1.5032 1.7878 4.4879 2.1321 1.9700 3.9528 3.4975 47.7451 17.8546 37.6022 123.4887 99.1278 3.0782 12.2306 0.2870 1.9690 2.3740 44.5197 54.8296 12.3729 3.7767 3.9293 2.4350 5.4307 14.8041 6.9646 0.9469 9.0613 3.1104 0.9759 6.2303 7.2006 5.6329 9.5397 11.4550 4.9193 1.9477 6.4662 9.8782 2.4291 19.2002 8.0672 37.5584 4.6328 27.5491 10.9168 11.9655 83.4697 6.4265 5.7308 25.5318 6.6402 18.9199 4.8730 0.9219 2.9951 3.6556 2.8316 21.8743 19.7516 16.9956 19.6866 11.0916 9.0032 4.8201 8.3761 8.9823 2.2520 11.2157 27.4920 15.1728 18.5120 49.5965 51.5060 17.8653 3.2730 7.9572 2.3641 9.8835 14.5068 2.7890 3.0577 59.2802 5.3462 111.1389 11.9210 12.1024 5.6779 15.6533 105.6779 129.8215 564.2788 41.6437 37.0558 259.6023 94.2481 16.0515 16.4333 42.9397 24.6425 25.0071 34.3456 29.3486 27.8706 31.5451 14.6024 19.7305 23.1483 3.8562 8.1837 89.6631 54.7238 52.0185 84.8269 27.6902 56.1808 25.1287 6.5758 0.5208 119.2962 46.0952 7 7 7 7 7 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 1 1 1 1 1 1 0.07 0.01 0.01 -0.01 -0.05 0.02 -0.09 -0.01 -0.06 -0.08 0.09 0.04 -0.14 0.09 -0.05 -0.01 -0.06 -0.01 0.00 -0.06 0.01 0.01 -0.04 0.00 0.00 -0.05 -0.03 0.00 -0.05 0.02 0.09 0.12 -0.05 0.07 0.00 0.03 0.01 -0.05 0.05 -0.03 -0.01 0.02 0.20 0.18 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