Gaussian 09 GINC-KIMIK2111 CBGUSER 000122627 EM64L-G09RevD.01 27-Aug-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 356.20839999999976 0 1 AuxInfo=1/0/N:27,25,23,19,26,18,14,24,16,22,12,13,21,15,20,17,11,8,7,9,10,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,8.3,10.3,13.3,15.3,16.3,17.1,19.2,20.2,23.1,24.1,25.1/rA:45OOO1O1O1NN2NN2NN1CCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s9;s7;s1s12;s12;s1s6s14;s2s13;s3s6s8;s6;s18;s2s4;s5s8s19;s20;s22;s10s22;s23;s10s25;s10;s12;s13;s14;s14;s15;s16;s16;s18;s8;s19;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6381.inp" -scrdir="/scratch/" chk=000122627.chk nprocshared=8 mem=21GB #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 000122627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 14 15 16 16 18 18 19 19 20 22 22 23 23 23 24 25 25 26 27 27 27 13 15 16 20 17 20 21 15 17 18 9 12 17 21 36 11 24 26 27 13 14 28 16 29 15 30 31 32 33 34 19 35 21 37 22 23 24 25 38 39 40 26 41 42 43 44 45 1.4381 1.435 1.4183 1.3627 1.2328 1.2207 1.2273 1.438 1.4136 1.389 1.2431 1.4673 1.4014 1.3862 1.0162 1.1407 1.3936 1.3921 1.4592 1.5223 1.5142 1.0972 1.5177 1.0984 1.523 1.0932 1.0978 1.0959 1.0972 1.0968 1.3347 1.0827 1.4768 1.0832 1.4654 1.5081 1.3434 1.5116 1.0964 1.0964 1.0844 1.3436 1.0849 1.084 1.0958 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 15 15 17 9 17 17 21 24 24 26 7 7 7 13 13 14 1 1 1 12 12 16 12 12 12 15 15 30 1 1 1 6 6 14 2 2 2 13 13 33 3 3 6 6 6 19 18 18 21 2 2 4 5 5 8 20 20 23 22 22 22 25 25 38 10 10 22 23 23 26 10 10 25 10 10 10 43 43 44 1 2 6 6 6 7 8 8 8 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 20 17 18 18 12 21 36 36 26 27 27 13 14 28 14 28 28 12 16 29 16 29 29 15 30 31 30 31 31 6 14 32 14 32 32 13 33 34 33 34 34 6 8 8 19 35 35 21 37 37 4 22 22 8 19 19 23 24 24 25 38 39 38 39 39 22 40 40 26 41 41 25 42 42 43 44 45 44 45 45 108.7176 115.8408 119.8604 119.8685 120.271 115.7075 126.8003 116.4974 116.7023 118.0906 120.9156 120.8973 111.8546 109.6208 110.5151 101.5144 110.7906 112.2668 106.289 109.9867 106.6859 116.11 108.3866 108.9659 103.1494 113.5383 108.4225 115.537 108.5439 107.3918 108.231 107.2902 109.5077 112.5456 108.1183 111.0834 108.8483 109.8326 110.5366 109.3221 111.1772 107.102 123.8165 121.1132 115.0703 123.97 119.2369 116.793 119.2596 122.039 118.7013 127.2471 109.1589 123.594 124.4788 120.8924 114.6288 119.5485 118.8917 121.5592 112.4672 109.9067 109.861 108.2351 108.0285 108.2273 123.1634 113.5075 123.3291 120.7904 118.8119 120.3974 123.9067 114.6345 121.4589 111.2833 111.3898 110.0606 107.142 108.4411 108.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 7 7 9 9 11 11 10 10 -1 -2 180.058 estimate D2E/DX2|estimate D2E/DX2 180.4934 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 15 15 15 13 13 13 20 20 20 16 16 17 17 17 18 18 18 15 15 18 18 15 15 17 17 9 9 9 21 21 36 36 17 17 36 36 26 26 27 27 24 24 27 27 24 24 24 26 26 26 7 7 7 14 14 14 28 28 28 7 7 7 13 13 13 28 28 28 1 1 1 12 12 12 29 29 29 12 12 12 30 30 30 31 31 31 6 6 35 35 18 18 37 37 2 2 4 4 20 20 20 24 24 24 20 20 23 23 22 22 38 38 39 39 23 23 41 41 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 13 13 13 15 15 15 16 16 16 20 20 15 15 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 17 17 17 17 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 12 16 29 6 14 32 13 33 34 4 22 1 14 32 1 14 32 3 8 3 8 19 35 19 35 13 14 28 3 6 3 6 5 19 5 19 22 40 22 40 25 42 25 42 43 44 45 43 44 45 1 16 29 1 16 29 1 16 29 15 30 31 15 30 31 15 30 31 2 33 34 2 33 34 2 33 34 1 6 32 1 6 32 1 6 32 21 37 21 37 5 8 5 8 23 24 23 24 25 38 39 25 38 39 10 40 10 40 26 41 26 41 26 41 10 42 10 42 20.142 146.5951 -95.367 -119.3646 2.325 122.9869 -179.9931 -60.3371 57.6284 -0.0124 -179.9725 -177.9921 63.6123 -59.4568 2.0047 -116.3909 120.54 0.0962 -179.9533 -179.9006 0.0499 179.9479 -0.1773 -0.0553 179.8195 154.518 -93.6856 30.5719 179.9216 -0.0304 -0.0679 179.9801 179.9936 0.0108 -0.0169 -179.9997 -1.507 178.4505 -177.9661 1.9913 1.5232 -178.4876 177.983 -2.0277 -33.5047 -152.9962 86.7379 150.1358 30.6443 -89.6216 82.7158 -39.953 -162.9314 -34.0876 -156.7564 80.2652 -153.4928 83.8383 -39.14 -84.1846 41.5933 160.8511 34.2358 160.0138 -80.7284 152.5851 -81.6369 37.6209 178.8224 58.8495 -59.187 -60.4716 179.5556 61.519 62.2033 -57.7695 -175.8061 -23.6816 95.265 -143.3407 -148.1627 -29.216 92.1782 91.1952 -149.8581 -28.4639 0.0338 179.9637 -179.8439 0.086 -179.9942 -0.0106 0.0736 -179.9429 -0.3003 179.9727 179.7378 0.0108 -178.914 60.4293 -58.5512 0.8055 -119.8512 121.1682 -179.9539 0.0929 0.3249 -179.6284 -0.7948 179.0021 120.8186 -59.3845 -122.2091 57.5879 -0.3448 179.6666 179.8614 -0.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 15460 LenP2D= 47649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.22D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00142 0.00184 0.00403 0.00593 0.00755 0.00809 0.01223 0.01328 0.01354 0.01407 0.01458 0.01482 0.01503 0.01630 0.01776 0.01982 0.02005 0.02020 0.02134 0.02189 0.02362 0.02420 0.02464 0.03081 0.03636 0.04072 0.04124 0.04630 0.04640 0.04737 0.05105 0.05494 0.05664 0.05775 0.05911 0.05952 0.06044 0.06721 0.06993 0.07318 0.07395 0.07503 0.08126 0.08488 0.08525 0.09468 0.09737 0.10836 0.11014 0.11057 0.13142 0.13307 0.15083 0.15490 0.15958 0.15974 0.16000 0.16003 0.16005 0.16053 0.16076 0.16176 0.16697 0.19717 0.20018 0.20923 0.21933 0.22355 0.22842 0.23464 0.23589 0.24008 0.24496 0.24857 0.24972 0.25015 0.25062 0.25457 0.25526 0.25785 0.27274 0.28537 0.29288 0.30107 0.30591 0.31049 0.31446 0.32524 0.33842 0.33956 0.34004 0.34024 0.34066 0.34082 0.34094 0.34119 0.34171 0.34208 0.34278 0.34471 0.34941 0.35404 0.35487 0.35590 0.35628 0.35781 0.36154 0.37072 0.37990 0.38982 0.39816 0.41204 0.42457 0.43321 0.44942 0.45385 0.46051 0.46778 0.48210 0.50731 0.53542 0.56461 0.58013 0.85513 0.89139 0.90970 0.96470 1.36126 RFO step: Lambda=-2.68675714D-08. 1 2 0.00120381 0.00000050 0.00000021 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.82584 2.75664 2.79520 2.69478 2.39183 2.38647 2.38703 2.84072 2.67677 2.63026 2.39116 2.84347 2.64096 2.71496 1.93747 2.24401 2.60886 2.68574 2.78045 2.91570 2.93228 2.08791 2.88151 2.09317 2.93333 2.07956 2.08721 2.08269 2.08572 2.08408 2.59620 2.06074 2.76034 2.05967 2.75930 2.89107 2.61270 2.87754 2.09834 2.09790 2.06876 2.57024 2.06958 2.06673 2.08124 2.09035 2.09048 1.90870 1.99976 2.00581 2.14754 2.12944 2.06176 2.23101 2.02027 2.03190 2.06731 2.13182 2.08405 1.88797 1.95935 1.92706 1.77426 1.94164 1.96727 1.83257 1.87931 1.89109 2.05297 1.89241 1.90892 1.81292 1.98960 1.90847 1.96143 1.90487 1.88469 1.89924 1.86050 1.92031 1.98219 1.85218 1.94935 1.82794 1.92414 1.91742 1.93569 1.95087 1.90677 2.12916 2.16072 1.99329 2.13231 2.00433 2.14640 2.10821 2.11383 2.06112 2.11203 1.93307 2.23808 2.09263 2.21846 1.97209 2.11821 2.03489 2.13007 1.92744 1.92631 1.92765 1.92609 1.92678 1.82743 2.15383 2.04529 2.08406 2.15291 2.06608 2.06419 2.13479 2.01026 2.13813 1.91165 1.93670 1.93720 1.89005 1.89047 1.89656 3.12316 3.32640 0.38685 2.58775 -1.63249 -2.13848 0.00564 2.12226 -3.02737 -0.94418 1.15813 0.02595 -3.11555 -2.83165 1.38241 -0.76578 0.28046 -1.78867 2.34633 -0.03876 3.10860 3.13197 -0.00385 -3.11074 0.01296 -0.00068 3.12303 3.02006 -1.31958 0.89168 -3.12961 0.00608 0.00709 -3.14040 3.13989 -0.00341 0.00322 -3.14008 -0.00083 -3.14106 3.14029 0.00006 0.00133 -3.14002 -3.13980 0.00203 -0.00449 -2.09028 2.08213 3.13662 1.05084 -1.05994 1.45536 -0.63330 -2.80940 -0.61024 -2.69890 1.40818 -2.70843 1.48609 -0.69001 -1.40721 0.73314 2.84437 0.60649 2.74684 -1.42513 2.68654 -1.45630 0.65492 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0.00037 0.00007 0.00002 0.00008 0.00000 -0.00053 -0.00061 -0.00003 0.00002 0.00056 0.00062 0.00104 0.00101 0.00100 0.00042 0.00039 0.00038 -0.00055 -0.00053 -0.00049 -0.00044 -0.00042 -0.00038 -0.00052 -0.00050 -0.00046 -0.00007 -0.00011 -0.00017 -0.00016 -0.00020 -0.00026 -0.00009 -0.00012 -0.00019 0.00021 0.00027 0.00013 0.00013 0.00019 0.00005 0.00007 0.00013 -0.00001 0.00073 0.00061 0.00067 0.00081 0.00069 0.00075 0.00084 0.00073 0.00079 -0.00005 -0.00008 -0.00012 -0.00014 -0.00023 -0.00018 -0.00021 -0.00016 -0.00016 -0.00009 -0.00008 -0.00001 0.00010 0.00008 0.00007 0.00003 0.00002 0.00000 -0.00015 -0.00006 -0.00008 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00004 -0.00002 -0.00001 -0.00007 0.00005 -0.00001 2.82581 2.75669 2.79536 2.69489 2.39180 2.38635 2.38698 2.84064 2.67683 2.63020 2.39117 2.84354 2.64093 2.71504 1.93748 2.24396 2.60889 2.68577 2.78045 2.91563 2.93231 2.08791 2.88148 2.09320 2.93338 2.07957 2.08722 2.08271 2.08572 2.08409 2.59622 2.06075 2.76036 2.05968 2.75936 2.89109 2.61266 2.87759 2.09833 2.09790 2.06876 2.57023 2.06958 2.06674 2.08126 2.09036 2.09048 1.90862 1.99971 2.00587 2.14747 2.12946 2.06173 2.23106 2.02026 2.03185 2.06734 2.13183 2.08402 1.88792 1.95927 1.92709 1.77426 1.94168 1.96732 1.83249 1.87933 1.89120 2.05299 1.89236 1.90891 1.81293 1.98953 1.90855 1.96143 1.90492 1.88464 1.89910 1.86055 1.92035 1.98224 1.85222 1.94932 1.82780 1.92412 1.91740 1.93578 1.95093 1.90680 2.12916 2.16077 1.99324 2.13234 2.00435 2.14635 2.10821 2.11385 2.06110 2.11206 1.93298 2.23814 2.09260 2.21854 1.97204 2.11820 2.03490 2.13008 1.92745 1.92631 1.92763 1.92610 1.92677 1.82745 2.15382 2.04522 2.08415 2.15290 2.06602 2.06426 2.13478 2.01023 2.13817 1.91166 1.93673 1.93717 1.89004 1.89045 1.89657 3.12335 3.32633 0.38777 2.58865 -1.63153 -2.13950 0.00463 2.12125 -3.02733 -0.94413 1.15819 0.02581 -3.11562 -2.83161 1.38246 -0.76575 0.28060 -1.78852 2.34646 -0.03872 3.10871 3.13192 -0.00383 -3.11070 0.01307 -0.00053 3.12323 3.01892 -1.32079 0.89050 -3.12984 0.00579 0.00722 -3.14034 3.14031 -0.00303 0.00328 -3.14006 -0.00075 -3.14106 3.13976 -0.00055 0.00129 -3.14000 -3.13924 0.00265 -0.00345 -2.08927 2.08313 3.13704 1.05123 -1.05956 1.45480 -0.63383 -2.80990 -0.61069 -2.69932 1.40780 -2.70896 1.48560 -0.69047 -1.40728 0.73303 2.84420 0.60633 2.74664 -1.42539 2.68645 -1.45642 0.65474 2.97479 0.89943 -1.23323 -1.24458 2.96325 0.83058 0.92322 -1.15213 2.99839 -0.39086 1.70030 -2.48892 -2.54959 -0.45843 1.63554 1.64339 -2.54863 -0.45466 0.00357 3.13767 -3.11873 0.01536 3.13781 -0.00188 0.00349 -3.13620 0.00824 -3.13932 -3.13317 0.00245 3.13880 1.00428 -1.00812 0.00350 -2.13102 2.13976 -3.13745 0.00283 -0.00187 3.13842 -0.00302 3.13928 2.13163 -1.00926 -2.13978 1.00252 0.00081 -3.14110 -3.14149 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.005004 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.378584e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 10 10 10 12 12 12 13 13 14 14 14 15 16 16 18 18 19 19 20 22 22 23 23 23 24 25 25 26 27 27 27 13 15 16 20 17 20 21 15 17 18 9 12 17 21 36 11 24 26 27 13 14 28 16 29 15 30 31 32 33 34 19 35 21 37 22 23 24 25 38 39 40 26 41 42 43 44 45 1.4954 1.4587 1.4792 1.426 1.2657 1.2629 1.2632 1.5032 1.4165 1.3919 1.2653 1.5047 1.3975 1.4367 1.0253 1.1875 1.3805 1.4212 1.4714 1.5429 1.5517 1.1049 1.5248 1.1077 1.5523 1.1005 1.1045 1.1021 1.1037 1.1029 1.3738 1.0905 1.4607 1.0899 1.4602 1.5299 1.3826 1.5227 1.1104 1.1102 1.0947 1.3601 1.0952 1.0937 1.1013 1.1062 1.1062 -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 = -0.0001|-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 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 13 16 15 15 17 9 17 17 21 24 24 26 7 7 7 13 13 14 1 1 1 12 12 16 12 12 12 15 15 30 1 1 1 6 6 14 2 2 2 13 13 33 3 3 6 6 6 19 18 18 21 2 2 4 5 5 8 20 20 23 22 22 22 25 25 38 10 10 22 23 23 26 10 10 25 10 10 10 43 43 44 1 2 6 6 6 7 8 8 8 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 20 17 18 18 12 21 36 36 26 27 27 13 14 28 14 28 28 12 16 29 16 29 29 15 30 31 30 31 31 6 14 32 14 32 32 13 33 34 33 34 34 6 8 8 19 35 35 21 37 37 4 22 22 8 19 19 23 24 24 25 38 39 38 39 39 22 40 40 26 41 41 25 42 42 43 44 45 44 45 45 109.3602 114.5775 114.9246 123.0449 122.0082 118.1299 127.8274 115.753 116.419 118.4484 122.1443 119.4073 108.1727 112.2623 110.4122 101.6576 111.2477 112.7163 104.9985 107.6763 108.3513 117.6265 108.4269 109.3731 103.8729 113.9955 109.3475 112.3816 109.141 107.9849 108.8186 106.5988 110.0256 113.5711 106.1221 111.6897 104.733 110.2451 109.8602 110.907 111.7769 109.2497 121.9916 123.8004 114.2071 122.1724 114.8396 122.9796 120.7917 121.1134 118.0936 121.0106 110.7568 128.2326 119.8991 127.1086 112.9922 121.3647 116.5904 122.044 110.4344 110.3693 110.446 110.357 110.3966 104.7042 123.4054 117.1867 119.4079 123.3529 118.3778 118.2692 122.3146 115.1794 122.506 109.5293 110.9647 110.9934 108.2919 108.316 108.6649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 7 9 11 10 -1 178.9442 -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 15 15 15 13 13 13 20 20 20 16 16 17 17 17 18 18 18 15 15 18 18 15 15 17 17 9 9 9 21 21 36 36 17 17 36 36 26 26 27 27 24 24 27 27 24 24 24 26 26 26 7 7 7 14 14 14 28 28 28 7 7 7 13 13 13 28 28 28 1 1 1 12 12 12 29 29 29 12 12 12 30 30 30 31 31 31 6 6 35 35 18 18 37 37 2 2 4 4 20 20 20 24 24 24 20 20 23 23 22 22 38 38 39 39 23 23 41 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 13 13 13 15 15 15 16 16 16 20 20 15 15 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 17 17 17 17 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 12 16 29 6 14 32 13 33 34 4 22 1 14 32 1 14 32 3 8 3 8 19 35 19 35 13 14 28 3 6 3 6 5 19 5 19 22 40 22 40 25 42 25 42 43 44 45 43 44 45 1 16 29 1 16 29 1 16 29 15 30 31 15 30 31 15 30 31 2 33 34 2 33 34 2 33 34 1 6 32 1 6 32 1 6 32 21 37 21 37 5 8 5 8 23 24 23 24 25 38 39 25 38 39 10 40 10 40 26 41 26 41 26 41 10 42 10 22.1649 148.2673 -93.5345 -122.5257 0.3234 121.5963 -173.4556 -54.0976 66.3559 1.487 -178.5079 -162.2418 79.206 -43.8762 16.0691 -102.4831 134.4348 -2.221 178.1099 179.4487 -0.2204 -178.2325 0.7428 -0.0389 178.9364 173.0368 -75.6065 51.0895 -179.3136 0.3486 0.4063 -179.9314 179.9026 -0.1951 0.1843 -179.9135 -0.0473 -179.9693 179.9256 0.0037 0.0761 -179.9101 -179.8976 0.1163 -0.2574 -119.7642 119.2973 179.7153 60.2085 -60.73 83.3858 -36.2854 -160.967 -34.9643 -154.6355 80.6828 -155.1818 85.147 -39.5347 -80.627 42.0059 162.9702 34.7492 157.3821 -81.6537 153.9273 -83.4399 37.5244 170.4306 51.5183 -70.6667 -71.3167 169.7711 47.5861 52.8926 -66.0196 171.7954 -22.4362 97.385 -142.6429 -146.1271 -26.3059 93.6661 94.1114 -146.0673 -26.0953 0.2078 179.7799 -178.6836 0.8885 179.7963 -0.0974 0.2116 -179.6821 0.4812 -179.8642 -179.5132 0.1414 179.8345 57.5363 -57.7654 0.1989 -122.0993 122.599 -179.7543 0.166 -0.1022 179.8181 -0.1734 179.8705 122.132 -57.8241 -122.6025 57.4414 0.0471 -179.9677 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.20839999999976 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2.169482 2.180748 3.329581 3.043651 5.025812 4.816129 5.934426 4.207438 6.594042 4.652898 4.055950 5.969794 5.317034 6.472674 8.228124 0.000000 2.044948 2.650000 5.503084 4.631617 7.943453 4.092547 3.389172 6.425840 4.338684 7.108172 5.321849 2.139738 1.098380 2.734600 2.850181 2.143240 5.254810 4.500409 5.807044 3.933789 6.758219 4.778384 4.586149 6.067643 6.000340 7.021836 8.464866 2.362058 0.000000 3.317651 5.166983 2.515156 7.085637 5.932605 2.632572 2.610247 3.922104 2.949525 9.357068 3.630267 2.193180 3.335057 1.093172 2.224887 4.600074 2.736021 3.764500 4.694190 6.419829 4.809822 7.148137 6.724786 8.427994 7.981203 9.109288 10.744277 2.709209 3.793343 0.000000 2.881681 4.731375 3.530141 6.853307 7.220521 3.333417 3.354906 5.186107 3.936714 9.011992 4.707968 2.132795 2.737977 1.097838 2.142052 4.226954 3.828680 4.447823 5.638657 6.087692 6.019350 6.768878 6.232208 8.106445 7.493471 8.689225 10.438177 2.371658 2.671056 1.765707 0.000000 2.076214 5.481921 2.792040 7.124814 5.944418 2.061356 4.101786 4.023697 5.061541 10.156399 6.036657 3.279402 3.094094 2.172919 1.095941 4.417494 2.730141 3.148697 4.313521 6.715827 4.738199 7.767563 7.633413 9.035419 9.053054 10.107868 11.494905 4.086853 3.297321 2.792908 2.322561 0.000000 2.660620 2.066717 6.784886 2.723221 7.772492 4.717814 3.927352 6.917705 5.003092 6.282560 6.047703 3.503890 2.146953 4.461587 4.042700 1.097240 6.110468 4.360358 5.435036 2.646204 6.748117 3.980994 4.593163 4.984774 6.057904 6.681868 7.417003 3.972449 2.451813 5.408477 4.837044 4.682775 0.000000 2.691269 2.075034 6.098097 2.696229 6.570784 3.994398 2.627995 5.901902 3.657891 6.279869 4.693333 2.873583 2.170043 3.991690 3.734846 1.096787 5.292115 3.453512 4.349755 2.637381 5.620232 3.981087 4.609072 4.977995 6.080232 6.696068 7.420061 3.517049 3.066106 4.683575 4.706515 4.671884 1.764844 0.000000 2.165326 4.511609 4.464480 5.139197 4.411985 2.137844 3.332033 3.791139 4.477161 8.904782 5.562733 3.593185 3.063375 3.723152 2.651202 3.182772 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3.738672 5.553949 4.376502 4.491085 5.810074 6.662404 4.082699 8.701387 7.572252 8.685857 2.899613 9.775140 2.180853 1.110393 3.282636 2.174406 3.269722 5.179342 3.646348 4.424538 6.377362 5.932468 7.448032 4.834718 4.426920 6.819883 10.525508 8.922205 0.000000 5.865534 2.702911 9.186512 4.117779 11.501370 7.837857 5.419862 10.106273 6.034977 3.742949 6.830355 4.767698 4.430732 6.036773 6.711850 4.096716 9.008632 7.974862 9.214731 2.902239 10.319181 2.181653 1.110159 3.286056 2.174733 3.272503 5.184928 4.093929 3.980939 6.819532 5.931998 7.304892 4.540430 4.807585 7.178716 10.971931 9.517278 1.758187 0.000000 7.380550 3.997699 11.251862 2.526268 12.025407 9.244956 6.847840 11.362538 7.542279 2.117876 8.266637 6.979858 6.295935 8.450392 8.607625 4.967535 10.628382 8.729546 9.646967 2.597669 11.037401 2.143914 3.539426 1.094739 3.900631 3.389047 2.677415 6.817285 6.402236 9.194071 8.800205 9.394527 4.966280 5.084930 7.683514 12.361279 9.473695 4.194153 4.198353 0.000000 8.288618 4.979186 11.265140 5.956694 13.478319 10.025364 7.179096 12.165732 7.423000 3.413515 7.889304 6.767514 6.803515 8.059127 8.983591 6.440728 11.121529 10.131502 11.281640 4.820697 12.353440 3.519859 2.259054 3.900970 1.095176 2.111934 4.609577 5.891746 6.448529 8.637770 7.939454 9.633753 6.989992 6.922672 9.371158 12.992295 11.527341 2.616569 2.614901 4.994254 0.000000 9.751113 6.112752 13.119991 6.154230 14.792952 11.587824 8.688843 13.746776 8.999539 2.130404 9.451340 8.518543 8.326306 9.943800 10.664890 7.561172 12.808421 11.448403 12.508970 5.364462 13.725135 3.910794 3.545577 3.365809 2.155166 1.093666 2.625286 7.811941 8.086162 10.567835 9.965499 11.379752 7.914034 7.909329 10.555632 14.645731 12.562929 4.200270 4.202791 4.241458 2.466887 0.000000 9.643740 6.156246 13.479706 4.792927 14.189156 11.500463 8.944479 13.595209 9.500392 2.112165 10.087998 9.097270 8.506428 10.595297 10.848902 7.229667 12.873099 10.972597 11.845068 4.814466 13.238291 3.959578 4.924743 2.577377 4.547087 3.408634 1.101344 8.803739 8.534166 11.305112 10.890507 11.630844 7.230683 7.333524 9.932190 14.589447 11.614121 5.655690 5.663093 2.283250 5.492892 3.695444 0.000000 10.408726 6.758201 14.007126 5.872115 14.873540 12.154380 9.285081 14.214277 9.636918 2.133807 10.062832 9.460840 9.130072 10.987847 11.474233 8.000924 13.467789 11.709459 12.590132 5.587774 13.921811 4.427661 4.924675 3.225021 4.101547 2.812144 1.106164 8.995250 9.138375 11.599096 11.241712 12.296313 8.216023 8.083737 10.729351 15.173848 12.412339 5.513228 5.797588 3.443923 4.824379 2.673766 1.789213 0.000000 10.347298 6.757296 14.143350 5.871801 15.341262 12.334400 9.722857 14.525149 10.252367 2.134220 10.839025 9.655140 9.101591 11.115620 11.505896 8.008036 13.674884 11.979741 12.968421 5.587080 14.317924 4.426728 4.927349 3.222740 4.105561 2.816219 1.106237 9.194002 8.929872 11.857324 11.245855 12.210793 8.041205 8.302092 10.965565 15.495665 12.854884 5.796195 5.521966 3.439709 4.829462 2.679318 1.789544 1.797385 0.000000 0.4684799 0.0684433 0.0671479 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 15045 LenP2D= 46222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.26D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1322.82205405687 -1322.60398389049 0.218070166375 -1319.34339728399 3.260586606506 -1322.60414642124 -3.260749137251 -1323.06139033145 -0.457243910213 -1323.02195895065 0.039431380798 -1323.31606876052 -0.294109809867 -1323.37606996131 -0.060001200794 -1323.38205345057 -0.005983489259 -1323.38586209525 -0.003808644683 -1323.38605229374 -0.000190198489 -1323.38609728707 -0.000044993326 -1323.38611216228 -0.000014875210 -1323.38627559318 -0.000163430900 -1323.38609971379 0.000175879389 -1323.38629562654 -0.000195912747 -1323.38630379561 -0.000008169075 -1323.38630467021 -0.000000874597 -1323.38630489538 -0.000000225168 -1323.38630498520 -0.000000089827 -1323.38630499079 -0.000000005589 -1323.38630499133 -0.000000000540 -1323.38630499144 -0.000000000104 -1323.38630499148 -0.000000000045 -1323.38630499 24 1.319405003278e+03 -7.983058142949e+03 2.894650833275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11483915e+00 1.21622761e+00 -1.14324233e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 7 7 7 7 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 -0.009217197 -0.012735417 -0.011977853 -0.009358075 0.027800186 -0.003512366 -0.006020136 0.042716415 -0.012627409 -0.022392156 -0.059041877 -0.006135457 -0.042971568 -0.018495344 0.036760350 -0.020091253 -0.024693158 0.023218595 -0.002537116 -0.029554406 -0.001650711 0.002573727 0.009807929 -0.005447846 -0.011974323 -0.031540665 -0.063609835 -0.012446993 -0.011784924 0.002066235 0.018283581 0.048050362 0.086578924 0.009712835 0.009272645 -0.002245205 0.026803395 0.004436988 0.001690093 0.000672010 0.019155892 -0.007577896 -0.008973580 0.019270577 -0.014813108 -0.026912490 -0.018670821 -0.010041334 0.005667610 -0.028343904 0.004896694 0.019538644 -0.003959568 -0.011372130 -0.026901827 0.001998458 0.017093022 0.052811585 0.035265168 0.016463164 0.043833873 -0.021972184 -0.021799548 -0.019271328 0.014394378 -0.007316990 0.004187555 0.010280338 0.000537188 0.034835873 -0.013899677 0.011804067 -0.008110659 -0.002722964 -0.002880995 0.018197888 0.010147815 0.005138106 0.001648499 -0.001696397 -0.002023996 0.004770267 0.003542130 -0.000889353 0.006837739 0.006229580 -0.002804664 -0.004884839 -0.000996824 0.000992506 -0.000838482 0.004659508 -0.003372441 -0.002546704 0.001697012 -0.005901431 -0.000202412 -0.004384849 -0.005089538 -0.003200996 -0.001715638 0.004926527 0.005397764 0.007994953 -0.007327235 -0.005400180 0.006182008 0.001315957 -0.000779925 -0.003680781 0.002000839 -0.009821525 0.004287421 0.000517691 -0.008272735 0.004048295 -0.005552476 -0.006183459 -0.007109463 -0.001506055 0.001781745 0.005554554 0.000480074 0.006642713 0.003147395 0.002073355 -0.003221310 -0.003700870 0.001513828 0.001330965 0.004276298 0.002775594 0.007002998 -0.003516571 -0.005366935 0.086578924 0.018416069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.42833447147 -1323.42835485003 -0.000020378555 -1323.42835410574 0.000000744292 -1323.42835489147 -0.000000785731 -1323.42835506232 -0.000000170859 -1323.42835514657 -0.000000084246 -1323.42835514965 -0.000000003080 -1323.42835514978 -0.000000000131 -1323.42835514988 -0.000000000099 -1323.42835514982 0.000000000065 -1323.42835515 10 1.317436188654e+03 -7.852899635848e+03 2.831019308858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 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= 46971 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 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6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85930 0.94488 0.93084 0.93465 1.16719 1.30515 0.17658 0.38624 0.44456 1.13240 0.85929 0.94690 0.91343 0.97502 1.17457 1.26416 0.18735 0.38794 0.46822 1.13252 0.85919 0.97137 0.86377 1.27256 1.02752 1.08130 0.42703 0.26816 0.36885 1.13252 0.85919 0.97216 0.86204 1.27453 1.04170 1.06322 0.44280 0.23095 0.40071 1.13254 0.85916 0.97606 0.85535 1.13642 1.18818 1.04686 0.31123 0.39555 0.34380 1.15919 0.83102 0.82830 0.69920 0.97974 1.02406 1.08808 0.11729 0.15786 0.30368 1.15978 0.83031 0.88050 0.80906 1.08090 0.98687 0.81955 0.31382 0.23579 -0.05570 1.15921 0.83104 0.83287 0.72884 1.00306 1.02380 1.08559 0.23059 0.17693 0.32342 1.15952 0.83071 0.89669 0.50939 1.00678 0.97731 1.02212 0.30021 0.28562 0.03338 1.15910 0.83122 0.82146 0.67681 0.97558 0.96838 1.16060 0.04827 0.06127 0.39058 1.16056 0.82951 0.96482 0.83098 0.95564 0.80916 0.88191 0.25408 0.18771 0.16988 1.17441 0.81402 0.74061 0.60319 0.91498 0.88682 0.78014 0.15031 0.14751 -0.01456 1.17447 0.81391 0.74791 0.56829 0.76377 0.87626 0.90248 -0.00850 0.08091 0.15981 1.17428 0.81412 0.72819 0.64083 0.86495 0.89054 0.91831 0.09625 0.11100 0.24671 1.17451 0.81403 0.75525 0.55194 0.78818 0.80722 0.91363 0.00010 0.03232 0.16181 1.17437 0.81410 0.74713 0.63889 0.71581 0.89663 0.98698 0.02273 0.09426 0.20662 1.17444 0.81442 0.79278 0.12833 0.83952 0.85292 0.81868 0.18255 0.06008 0.12934 1.17444 0.81414 0.77426 0.42638 0.98266 0.80361 0.79107 0.10068 0.04819 0.12277 1.17427 0.81422 0.74543 0.53701 0.87497 0.91862 0.86154 -0.00441 0.19112 0.20353 1.17460 0.81387 0.79981 0.25797 0.85610 0.84050 0.75738 0.09385 0.07613 0.17569 1.17456 0.81413 0.79550 0.23356 0.91059 0.79938 0.77528 0.10189 0.11370 0.13125 1.17424 0.81408 0.74005 0.41380 0.88239 0.88595 0.86127 -0.02785 -0.18925 0.24009 1.17424 0.81422 0.72392 0.66140 0.88613 0.86256 0.93451 0.10071 0.09946 0.21260 1.17440 0.81403 0.76207 0.51317 0.85072 0.96831 0.76544 0.09794 0.16153 0.20567 1.17438 0.81423 0.74679 0.50963 0.88329 0.93259 0.78135 -0.04056 0.15590 0.23890 1.17439 0.81425 0.76055 0.43462 0.96258 0.80512 0.82638 0.11975 0.02327 0.25504 1.17425 0.81440 0.73649 0.70552 0.84123 0.89531 0.95519 0.11758 0.16330 0.20605 0.51188 0.19988 0.51470 0.24179 0.50779 0.21324 0.50958 0.24183 0.51294 0.20331 0.50845 0.23782 0.50922 0.23952 0.50686 0.21210 0.48169 0.15922 0.50700 0.23574 0.51070 0.25839 0.51078 0.25811 0.50954 0.21199 0.51333 0.27189 0.51528 0.24763 0.51075 0.25636 0.51026 0.24806 0.51030 0.24859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N N N N 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 -0.281781 -0.309273 -0.272254 -0.279803 -0.245148 -0.188424 -0.060887 -0.395344 -0.021723 -0.093258 -0.044253 -0.197438 -0.079310 -0.485193 0.001018 -0.297530 0.206956 -0.038202 -0.316303 0.154114 0.150160 0.205225 -0.469740 -0.313293 -0.196499 -0.175952 -0.609315 0.288239 0.243508 0.278978 0.248585 0.283747 0.253720 0.251265 0.281031 0.359090 0.257261 0.230910 0.231113 0.278466 0.214777 0.237091 0.232884 0.241679 0.241107 0.00000 4.03454207e+00 1.28877436e+00 -7.53064612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.2548 3.2757 -1.9141 10.9341 -144.7395 -160.0052 -169.3196 -8.4677 15.0086 -2.2490 13.2819 -1.9838 -11.2981 -8.4677 15.0086 -2.2490 736.5256 24.3848 -27.5761 66.0543 22.9838 -7.0258 33.2970 -6.9128 -1.3659 -43.9123 -15593.4796 -1713.7092 -1412.1685 -1055.5028 850.6222 51.3546 3.7449 106.4067 -47.2201 -3421.1116 -3462.7086 -548.3854 271.4399 61.1420 -28.3543 0 -1323.4283551 3.12E-9 1.987E-5 9.8747732,-1.4748936,-8.3998796,-6.2955312,11.1585255,-1.6720564 C01 [X(C16H18N6O5)] 4.0345421 1.2887744 -0.7530646 @ -0.000023715 -0.000008666 0.000015862 0.000006983 0.000048848 0.000001326 0.000003051 -0.000013943 0.000009083 0.000009664 0.000083543 0.000003036 0.000011844 0.000007788 -0.000021967 0.000023170 -0.000025996 0.000000428 -0.000000981 -0.000022853 0.000001086 0.000020688 0.000011454 -0.000002381 -0.000009232 0.000026065 0.000056802 0.000018158 -0.000000086 -0.000007559 0.000008399 -0.000021704 -0.000044361 0.000009295 0.000000274 -0.000024603 0.000012953 0.000010076 0.000019213 -0.000007821 0.000006790 -0.000001195 0.000006475 -0.000018185 0.000006773 -0.000035554 -0.000019692 -0.000009180 -0.000035202 0.000023727 -0.000014217 -0.000001761 0.000033284 -0.000027382 0.000008147 -0.000009014 -0.000000881 -0.000004008 -0.000125113 -0.000009332 -0.000021401 -0.000038053 0.000044408 0.000034303 0.000008713 0.000011410 -0.000018923 0.000007024 -0.000002042 -0.000046088 0.000001096 -0.000007525 0.000021321 0.000006633 0.000006362 -0.000000722 0.000007882 0.000002203 -0.000006352 0.000011695 0.000000583 0.000001011 0.000000813 0.000002750 0.000004902 0.000006890 -0.000001791 0.000000551 0.000001676 0.000002578 -0.000005810 0.000005628 0.000001008 -0.000000578 0.000003725 -0.000005885 0.000002198 -0.000002441 -0.000003040 0.000003918 -0.000003155 0.000002272 0.000005475 -0.000005835 0.000005285 -0.000005258 0.000000267 0.000000550 -0.000001040 -0.000004933 0.000000174 -0.000000754 0.000000302 0.000000028 -0.000001064 0.000001241 -0.000001888 0.000011273 -0.000002177 -0.000001024 -0.000008423 0.000003789 -0.000000782 0.000004754 0.000001787 -0.000001939 0.000001174 -0.000003192 -0.000001763 0.000001460 0.000002286 0.000001734 0.000003520 0.000001741 -0.000004219 356.20839999999976 AuxInfo=1/0/N:27,25,23,19,26,18,14,24,16,22,12,13,21,15,20,17,11,8,7,9,10,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,8.3,10.3,13.3,15.3,16.3,17.1,19.2,20.2,23.1,24.1,25.1/rA:45OOO1O1O1NN2NN2NN1CCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s9;s7;s1s12;s12;s1s6s14;s2s13;s3s6s8;s6;s18;s2s4;s5s8s19;s20;s22;s10s22;s23;s10s25;s10;s12;s13;s14;s14;s15;s16;s16;s18;s8;s19;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000122627 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H18N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20839999999976 0 1 AuxInfo=1/0/N:27,25,23,19,26,18,14,24,16,22,12,13,21,15,20,17,11,8,7,9,10,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,8.3,10.3,13.3,15.3,16.3,17.1,19.2,20.2,23.1,24.1,25.1/rA:45OOO1O1O1NN2NN2NN1CCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s9;s7;s1s12;s12;s1s6s14;s2s13;s3s6s8;s6;s18;s2s4;s5s8s19;s20;s22;s10s22;s23;s10s25;s10;s12;s13;s14;s14;s15;s16;s16;s18;s8;s19;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8535.inp" -scrdir="/scratch/" chk=000122627-Freq.chk nprocshared=8 mem=21GB #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 000122627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000061 0.085150 0.025632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.0157589432 306 720 306 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20839999999976 AuxInfo=1/0/N:27,25,23,19,26,18,14,24,16,22,12,13,21,15,20,17,11,8,7,9,10,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,8.3,10.3,13.3,15.3,16.3,17.1,19.2,20.2,23.1,24.1,25.1/rA:45OOO1O1O1NN2NN2NN1CCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s9;s7;s1s12;s12;s1s6s14;s2s13;s3s6s8;s6;s18;s2s4;s5s8s19;s20;s22;s10s22;s23;s10s25;s10;s12;s13;s14;s14;s15;s16;s16;s18;s8;s19;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.693541 0.000000 4.140534 7.396468 0.000000 5.040410 2.341787 8.976112 0.000000 6.299888 9.050763 4.687708 9.675976 0.000000 2.408817 5.624244 2.346935 6.874656 4.123875 0.000000 3.067691 3.404131 4.988816 4.944209 6.325027 3.348624 0.000000 4.749049 7.885670 2.350136 8.987992 2.338566 2.362823 5.157749 0.000000 4.231076 4.366114 5.297581 5.886666 6.450614 4.018587 1.265348 5.390330 0.000000 8.478778 4.807933 12.140729 4.250973 13.391892 10.360538 7.628069 12.524148 8.125649 0.000000 5.381570 5.385480 5.887907 6.808875 6.708581 4.870247 2.444398 5.839951 1.187478 8.716522 0.000000 2.410590 3.083525 4.622769 5.092552 7.022681 3.328524 1.504697 5.432697 2.379192 7.601005 3.495226 0.000000 1.495371 2.379116 5.090948 4.187841 7.334358 3.481992 2.468375 5.824699 3.648430 7.171765 4.826997 1.542923 0.000000 2.414774 4.489452 3.206514 6.441973 6.416755 2.556448 2.537904 4.475464 3.121237 9.089902 4.061237 1.551693 2.399145 0.000000 1.458748 4.759876 2.736340 6.332441 5.624161 1.503243 3.121899 3.719788 3.989504 9.557779 5.005506 2.443820 2.410468 1.552251 0.000000 2.438429 1.479157 6.332672 2.704836 7.764075 4.378425 2.854781 6.643144 4.052267 6.124954 5.188985 2.624429 1.524828 3.796920 3.656380 0.000000 3.680169 6.940840 1.265700 8.282259 3.658087 1.416484 4.406244 1.397535 4.786079 11.674644 5.414647 4.355411 4.732346 3.223831 2.461882 5.755877 0.000000 2.764016 5.495383 3.613682 6.313310 3.653415 1.391871 3.305148 2.728908 4.022576 10.041862 4.849481 3.765986 3.744667 3.523413 2.545372 4.156261 2.456370 0.000000 4.124544 6.683060 4.140038 7.259933 2.440422 2.420982 4.302193 2.416031 4.764735 11.045678 5.354507 5.002230 5.089773 4.717905 3.812000 5.362203 2.874450 1.373847 0.000000 4.855914 1.426018 8.689195 1.262868 9.894994 6.766862 4.488718 8.969153 5.361840 3.723117 6.275622 4.440985 3.702464 5.873289 6.036232 2.444597 8.132221 6.421585 7.490611 0.000000 5.054684 7.899293 3.698333 8.659519 1.263159 2.863771 5.228687 1.436693 5.478277 12.355524 5.891300 5.820223 6.099021 5.199673 4.365765 6.605605 2.545572 2.464907 1.460711 8.810552 0.000000 6.054327 2.375178 9.730089 2.451372 11.152550 7.954504 5.367838 10.159148 6.036861 2.432932 6.809835 5.246314 4.741517 6.720893 7.127272 3.727299 9.269867 7.706235 8.786043 1.460159 10.064564 0.000000 6.267316 2.761981 9.592963 3.809391 11.524815 8.101126 5.369214 10.304534 5.871375 2.957889 6.563293 5.018252 4.811319 6.429159 7.126330 4.239206 9.305983 8.085409 9.238986 2.607302 10.393849 1.529889 0.000000 7.252388 3.644583 11.014481 2.870966 12.138409 9.142902 6.560552 11.308501 7.184791 1.380547 7.882168 6.571748 6.019203 8.059427 8.392746 4.858473 10.488650 8.768285 9.766141 2.418851 11.101915 1.382579 2.548842 0.000000 7.782600 4.268649 11.020305 4.958534 12.966038 9.592196 6.754696 11.766873 7.112622 2.436487 7.659738 6.443849 6.320342 7.829148 8.609619 5.747386 10.770356 9.576523 10.703569 3.887103 11.853666 2.507179 1.522727 2.806689 0.000000 8.680655 5.028162 12.110173 5.107560 13.749021 10.531610 7.681521 12.704164 8.062961 1.421232 8.586964 7.511803 7.268228 8.953836 9.621572 6.470927 11.771031 10.377645 11.446806 4.277054 12.673421 2.820384 2.538883 2.407312 1.360110 0.000000 9.746792 6.126286 13.485693 5.162202 14.479597 11.620863 8.919323 13.751667 9.404054 1.471354 9.951023 8.984043 8.502420 10.484523 10.881435 7.351898 12.961105 11.202199 12.137539 4.908539 13.489485 3.783261 4.428888 2.496454 3.761935 2.497667 0.000000 3.358170 3.038720 5.408552 5.264863 8.023987 4.380096 2.155117 6.400988 2.655033 7.131966 3.596178 1.104875 2.199308 2.225447 3.404974 3.110437 5.296951 4.857778 6.062916 4.384538 6.842581 4.892421 4.368301 6.250929 5.695770 6.858939 8.562354 0.000000 2.122740 2.545663 5.521345 4.514917 8.257492 4.250835 3.401367 6.587387 4.472335 7.083677 5.610589 2.165167 1.107658 2.786697 2.931883 2.161607 5.379297 4.705797 6.073413 3.872786 7.004011 4.717030 4.596808 6.022712 6.048904 7.061276 8.448103 2.399060 0.000000 3.324814 5.315863 2.849441 7.227266 5.999641 2.652817 2.733203 4.054950 2.882322 9.784648 3.571584 2.237762 3.382226 1.100458 2.218413 4.655971 2.932346 3.647842 4.619041 6.663729 4.865459 7.465591 7.119582 8.790145 8.465197 9.605445 11.175832 2.774925 3.855591 0.000000 2.947270 4.811060 3.551303 6.920248 7.328802 3.420638 3.462486 5.242407 3.989666 9.272368 4.865005 2.182493 2.807563 1.104506 2.180308 4.310592 3.900716 4.508211 5.719429 6.234710 6.116512 6.950167 6.483078 8.321096 7.817669 9.014181 10.702699 2.436328 2.751253 1.783685 0.000000 2.108005 5.541613 2.459131 7.123423 5.974225 2.096306 4.196430 3.898169 5.013409 10.319520 5.984132 3.347689 3.167186 2.211031 1.102113 4.468000 2.569094 3.287535 4.429000 6.826498 4.758817 7.895674 7.841930 9.169364 9.306189 10.347910 11.651999 4.170885 3.381239 2.806270 2.368261 0.000000 2.625780 2.129775 6.738580 2.585557 8.053459 4.751571 3.859054 7.001300 5.088937 6.336007 6.233175 3.555932 2.178172 4.503298 4.042943 1.103714 6.141360 4.462393 5.632937 2.683687 6.913636 4.050803 4.769192 5.020832 6.228235 6.826741 7.461199 4.085943 2.550600 5.433305 4.936710 4.685234 0.000000 2.795599 2.124280 6.336348 2.767386 7.129521 4.197740 2.461937 6.280008 3.591662 6.383117 4.660455 2.836998 2.188411 4.025363 3.847187 1.102850 5.584511 3.678032 4.724694 2.768792 6.045185 4.085039 4.726840 5.092208 6.189685 6.825978 7.532916 3.454023 3.091229 4.691853 4.761402 4.797613 1.799186 0.000000 2.318370 4.596844 4.443781 5.244562 4.592943 2.098026 2.938272 3.816085 3.883967 9.066341 4.841650 3.425620 3.115334 3.598453 2.683385 3.218022 3.400434 1.090499 2.169720 5.422112 3.475467 6.752748 7.251501 7.766994 8.744840 9.475638 10.194036 4.496294 4.132231 3.963863 4.562776 3.544477 3.474719 2.683535 0.000000 5.654130 8.831961 2.550357 9.999388 2.528712 3.283704 6.026127 1.025266 6.141273 13.479355 6.473746 6.251008 6.723686 5.165966 4.517789 7.618217 2.061406 3.754152 3.344998 9.949263 2.103811 11.111730 11.193494 12.281984 12.640853 13.614198 14.724498 7.161591 7.427224 4.628302 5.826829 4.543689 7.985693 7.280394 4.840890 0.000000 4.754378 6.898620 5.229933 7.136447 2.736459 3.410304 4.740135 3.412326 5.190748 10.991696 5.723452 5.622170 5.613402 5.572852 4.694241 5.599947 3.964367 2.150098 1.089932 7.520524 2.195697 8.838917 9.441226 9.698632 10.874941 11.506850 11.987539 6.659374 6.645555 5.520770 6.605925 5.370290 5.806412 4.820600 2.530761 4.261950 0.000000 5.972815 2.706174 8.984846 4.111783 10.883865 7.560133 4.612080 9.666447 4.949664 3.738672 5.553949 4.376503 4.491086 5.810074 6.662405 4.082699 8.701387 7.572253 8.685857 2.899614 9.775141 2.180853 1.110393 3.282636 2.174406 3.269721 5.179342 3.646349 4.424538 6.377362 5.932468 7.448033 4.834718 4.426920 6.819884 10.525509 8.922206 0.000000 5.865534 2.702911 9.186512 4.117779 11.501369 7.837856 5.419861 10.106273 6.034976 3.742949 6.830354 4.767698 4.430731 6.036773 6.711850 4.096716 9.008631 7.974862 9.214731 2.902239 10.319181 2.181653 1.110159 3.286056 2.174734 3.272503 5.184928 4.093929 3.980939 6.819531 5.931998 7.304892 4.540429 4.807584 7.178716 10.971931 9.517277 1.758187 0.000000 7.380551 3.997700 11.251862 2.526268 12.025407 9.244956 6.847840 11.362538 7.542279 2.117875 8.266637 6.979858 6.295935 8.450392 8.607626 4.967535 10.628382 8.729546 9.646968 2.597669 11.037402 2.143914 3.539426 1.094739 3.900631 3.389047 2.677415 6.817285 6.402237 9.194071 8.800205 9.394528 4.966280 5.084930 7.683514 12.361280 9.473696 4.194153 4.198353 0.000000 8.288618 4.979186 11.265139 5.956694 13.478318 10.025364 7.179095 12.165732 7.423000 3.413514 7.889304 6.767514 6.803515 8.059127 8.983591 6.440728 11.121529 10.131502 11.281639 4.820696 12.353440 3.519859 2.259054 3.900970 1.095176 2.111934 4.609577 5.891746 6.448529 8.637769 7.939453 9.633753 6.989992 6.922672 9.371158 12.992295 11.527340 2.616568 2.614901 4.994254 0.000000 9.751113 6.112752 13.119991 6.154230 14.792952 11.587824 8.688843 13.746776 8.999539 2.130404 9.451339 8.518544 8.326306 9.943800 10.664890 7.561172 12.808421 11.448403 12.508970 5.364462 13.725135 3.910794 3.545577 3.365809 2.155166 1.093666 2.625287 7.811941 8.086162 10.567834 9.965498 11.379752 7.914034 7.909329 10.555632 14.645731 12.562928 4.200269 4.202791 4.241458 2.466887 0.000000 9.643740 6.156246 13.479706 4.792927 14.189156 11.500462 8.944478 13.595208 9.500392 2.112166 10.087997 9.097270 8.506428 10.595297 10.848902 7.229667 12.873099 10.972596 11.845068 4.814465 13.238291 3.959578 4.924743 2.577377 4.547087 3.408635 1.101344 8.803739 8.534166 11.305111 10.890506 11.630844 7.230682 7.333524 9.932189 14.589447 11.614120 5.655690 5.663093 2.283249 5.492891 3.695444 0.000000 10.408726 6.758201 14.007125 5.872115 14.873540 12.154380 9.285080 14.214277 9.636917 2.133808 10.062831 9.460840 9.130071 10.987847 11.474234 8.000925 13.467789 11.709459 12.590131 5.587774 13.921811 4.427661 4.924674 3.225021 4.101547 2.812143 1.106164 8.995250 9.138375 11.599095 11.241712 12.296313 8.216022 8.083737 10.729351 15.173848 12.412339 5.513227 5.797588 3.443922 4.824378 2.673765 1.789214 0.000000 10.347298 6.757296 14.143350 5.871801 15.341263 12.334400 9.722857 14.525150 10.252367 2.134221 10.839025 9.655140 9.101591 11.115621 11.505896 8.008036 13.674884 11.979741 12.968422 5.587079 14.317925 4.426728 4.927350 3.222740 4.105561 2.816219 1.106237 9.194002 8.929872 11.857324 11.245855 12.210794 8.041205 8.302093 10.965565 15.495665 12.854884 5.796195 5.521967 3.439709 4.829463 2.679319 1.789544 1.797385 0.000000 C16H18N6O5 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 0 356.20839999999976 AuxInfo=1/0/N:27,25,23,19,26,18,14,24,16,22,12,13,21,15,20,17,11,8,7,9,10,6,5,4,3,2,1/CRV:2.3,4.3,5.3,6.3,8.3,10.3,13.3,15.3,16.3,17.1,19.2,20.2,23.1,24.1,25.1/rA:45OOO1O1O1NN2NN2NN1CCCCCC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;;s9;s7;s1s12;s12;s1s6s14;s2s13;s3s6s8;s6;s18;s2s4;s5s8s19;s20;s22;s10s22;s23;s10s25;s10;s12;s13;s14;s14;s15;s16;s16;s18;s8;s19;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4684798 0.0684433 0.0671479 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= 19701 NPrTT= 102096 LenC2= 15045 LenP2D= 46222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.26D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1322.87321680532 -1322.64246065153 0.230756153793 -1320.04115229263 2.601308358899 -1322.64361502855 -2.602462735925 -1322.97501356280 -0.331398534245 -1323.17306737454 -0.198053811738 -1323.29042281177 -0.117355437234 -1323.39722494945 -0.106802137680 -1323.42445423113 -0.027229281676 -1323.42723945281 -0.002785221683 -1323.42804585592 -0.000806403113 -1323.42807776592 -0.000031909995 -1323.42811252678 -0.000034760857 -1323.42814814484 -0.000035618064 -1323.42823054876 -0.000082403916 -1323.42826000102 -0.000029452265 -1323.42836408997 -0.000104088946 -1323.42833008082 0.000034009143 -1323.42836420272 -0.000034121893 -1323.42836585027 -0.000001647555 -1323.42836628180 -0.000000431527 -1323.42836632401 -0.000000042213 -1323.42836633219 -0.000000008179 -1323.42836633263 -0.000000000438 -1323.42836633261 0.000000000015 -1323.42836633262 -0.000000000010 -1323.42836633 26 1.317436165588e+03 -7.852899809947e+03 2.831019519083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 2818572288 MDV= 1715107047 LenX= 1715107047 LenY= 1715012970 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641508. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.21D+02 1.43D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 5.60D+02 5.63D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.98D+00 1.73D-01. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.94D-03 4.86D-03. 109 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.45D-07 6.69D-05. 17 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.40D-11 3.87D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.50D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.469 7.391 217.050 2.006 7.231 176.569 525.748 15.306 459.162 28.347 7.847 395.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4464.300S 2017-08-27T14:06:31.000+02:00 -18.80497 -18.80361 -18.75845 -18.74671 -18.74361 -14.17383 -14.09213 -14.07753 -14.07331 -14.06406 -14.05550 -10.05418 -10.02220 -10.01782 -10.01741 -9.98931 -9.98787 -9.97433 -9.96285 -9.95975 -9.95618 -9.95150 -9.94085 -9.92061 -9.91873 -9.91752 -9.91740 -1.06065 -1.00137 -0.99668 -0.98339 -0.95400 -0.92151 -0.91916 -0.90914 -0.90186 -0.85526 -0.76815 -0.75582 -0.74465 -0.72148 -0.71490 -0.67664 -0.65787 -0.63765 -0.61894 -0.61482 -0.59366 -0.58485 -0.56668 -0.54215 -0.51973 -0.51158 -0.50607 -0.49395 -0.48639 -0.47218 -0.46727 -0.46252 -0.45811 -0.44882 -0.44029 -0.43272 -0.43111 -0.42622 -0.42165 -0.40992 -0.40649 -0.40385 -0.39604 -0.39546 -0.39309 -0.38319 -0.38213 -0.37770 -0.37587 -0.36748 -0.35760 -0.35502 -0.34981 -0.33950 -0.33893 -0.32775 -0.32502 -0.32213 -0.31209 -0.30711 -0.27601 -0.25929 -0.25435 -0.24983 -0.24774 -0.24446 -0.23652 -0.22343 -0.21658 -0.21278 -0.17460 -0.09828 -0.08058 -0.07690 -0.05893 -0.04265 -0.01408 0.00807 0.03643 0.03947 0.04821 0.05421 0.05583 0.06263 0.07062 0.07419 0.08003 0.08495 0.09242 0.09436 0.10389 0.10885 0.10985 0.11449 0.11968 0.12436 0.12855 0.13210 0.13347 0.14446 0.14661 0.15139 0.15281 0.15872 0.16094 0.17365 0.17642 0.17757 0.18095 0.18821 0.19142 0.20204 0.20746 0.21094 0.21526 0.22257 0.22326 0.23799 0.24047 0.24753 0.24829 0.25881 0.27222 0.27303 0.27746 0.28253 0.28732 0.29186 0.29794 0.30148 0.30288 0.30333 0.30746 0.30906 0.32354 0.32836 0.33303 0.33609 0.33846 0.34398 0.34709 0.35155 0.35342 0.35950 0.36866 0.37186 0.37433 0.37611 0.37930 0.38355 0.38852 0.39681 0.40095 0.41049 0.41507 0.42354 0.43323 0.44536 0.44686 0.44818 0.45522 0.46140 0.46543 0.47343 0.48182 0.48916 0.49769 0.50107 0.51653 0.52407 0.53096 0.53815 0.54270 0.55254 0.56172 0.56960 0.57813 0.60167 0.60875 0.62237 0.63396 0.63842 0.64651 0.65435 0.66835 0.69889 0.70505 0.71619 0.72327 0.73538 0.74568 0.76454 0.76933 0.77643 0.79040 0.80672 0.81269 0.83149 0.83212 0.83570 0.84410 0.85080 0.85393 0.86762 0.88379 0.89015 0.90732 0.91004 0.92333 0.94163 0.94727 0.95964 0.96688 0.97852 0.98138 0.99597 1.00319 1.01411 1.02476 1.03067 1.03827 1.04223 1.06439 1.07212 1.08410 1.10258 1.10698 1.12442 1.14565 1.16483 1.16694 1.17744 1.20589 1.22837 1.23683 1.25710 1.27062 1.27912 1.32689 1.33525 1.36528 1.38951 1.41062 1.44240 1.48028 1.48503 1.53640 1.68135 1.69070 1.69892 1.78923 1.82966 22.30202 22.32531 22.38356 22.42019 22.42894 22.49766 22.50916 22.51725 22.55989 22.56913 22.60698 22.61866 22.62812 22.68009 22.68721 22.72540 31.12460 31.44535 31.47124 31.47288 31.49198 31.53530 41.52106 41.54030 41.54924 41.55785 41.56749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N N N N 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 -0.281847 -0.309245 -0.272245 -0.279789 -0.245153 -0.188499 -0.060829 -0.395375 -0.021743 -0.093210 -0.044251 -0.197498 -0.079355 -0.485334 0.001022 -0.297587 0.207001 -0.038025 -0.316382 0.154196 0.150185 0.205123 -0.469724 -0.313235 -0.196424 -0.176016 -0.609318 0.288238 0.243560 0.279048 0.248624 0.283782 0.253750 0.251264 0.281003 0.359080 0.257270 0.230914 0.231082 0.278448 0.214745 0.237048 0.232906 0.241682 0.241111 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N N N N N C C C C C C C C C C C C C C C C -0.281847 -0.309245 -0.272245 -0.279789 -0.245153 -0.188499 -0.060829 -0.036295 -0.021743 -0.093210 -0.044251 0.090741 0.164205 0.042338 0.284804 0.207427 0.207001 0.242978 -0.059111 0.154196 0.150185 0.205123 -0.007728 -0.034787 0.018320 0.061032 0.106381 0.00000 -4.02834569e+00 -1.40207482e+00 -5.58972693e-01 3.26468633e+02 7.39103683e+00 2.17049776e+02 2.00597612e+00 7.23074409e+00 1.76569252e+02 -6.2224 -2.2837 -0.0008 -0.0006 0.0006 5.4937 11.6904 17.1821 18.0064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5430 17.0139 17.5972 23.5092 33.2844 45.7100 58.6599 63.9331 78.2926 80.9470 104.8839 140.4425 145.1760 156.4198 167.2362 173.0745 183.2396 196.9055 227.4638 242.1719 272.4998 274.2171 291.9586 352.5957 373.3734 375.2455 386.7096 405.1778 425.8974 432.4564 479.4282 485.9622 505.8003 517.7972 520.3868 525.5594 539.0618 566.4302 601.5462 655.0589 681.1420 684.5503 688.4740 700.5976 708.8338 730.8371 738.2130 746.6476 762.3987 773.1721 806.9027 815.5548 825.7701 864.6093 909.1692 923.9267 928.2940 930.0024 933.2641 941.1481 950.4281 952.1817 988.7875 989.0761 996.9327 1018.0289 1024.6847 1027.5084 1057.2731 1076.8264 1096.9688 1117.0704 1133.3472 1137.2526 1165.8633 1181.8737 1192.8114 1194.0887 1201.8312 1204.1686 1213.1198 1245.1419 1256.0985 1262.5248 1274.0046 1277.4858 1307.2505 1314.5845 1317.1442 1330.8546 1340.7600 1362.8686 1365.5607 1370.3937 1383.0821 1386.1041 1412.1527 1427.3628 1449.7792 1456.4243 1468.7430 1469.0880 1482.0761 1495.0551 1594.0701 1595.5292 1625.5773 1633.3898 1665.2953 1694.7147 2043.8986 2941.6117 2965.3445 2973.4608 3004.2595 3028.3427 3029.0035 3042.0371 3050.1130 3065.8382 3097.6664 3110.0171 3112.8196 3145.0227 3156.6028 3176.4174 3201.4671 3221.5780 3524.2218 6.7986 4.9721 8.8574 8.4187 6.4084 6.3002 4.5628 3.4226 1.8146 2.7432 5.9922 5.6904 6.5955 7.4112 2.6950 6.9099 3.8845 5.9153 8.0889 3.4367 4.3039 4.6640 6.0946 5.4463 4.2454 9.4245 3.6068 3.5912 3.4986 3.6987 5.3547 11.2468 5.0604 3.8960 6.2391 2.3172 6.0158 7.2737 6.2228 6.5590 4.5963 3.2612 5.0625 2.3274 3.2184 1.5021 7.3997 6.9554 2.6141 3.3841 1.8993 4.1295 5.1253 2.9427 3.3310 2.7717 4.1648 1.4137 1.2083 3.0069 3.3410 1.3844 2.4725 1.7925 2.8940 4.4292 2.7296 3.5343 2.3070 2.2247 1.5812 1.2916 2.1433 1.5790 3.6615 1.7915 1.0838 1.1533 1.4569 2.3812 1.4258 1.4324 2.6763 4.3021 1.6614 1.5257 1.4158 1.3675 1.3457 2.3386 1.4072 1.6312 1.6666 2.2293 2.0173 1.7382 2.3881 2.3663 1.2923 1.0961 1.0425 1.0767 1.0918 1.1169 8.7070 5.6549 7.8419 10.3209 6.2132 6.0676 13.5789 1.0593 1.1004 1.0358 1.0844 1.0633 1.0660 1.0788 1.1024 1.0880 1.1079 1.0985 1.1021 1.0858 1.0930 1.1004 1.0884 1.0994 1.0770 0.0005 0.0008 0.0016 0.0027 0.0042 0.0078 0.0093 0.0082 0.0066 0.0106 0.0388 0.0661 0.0819 0.1068 0.0444 0.1220 0.0768 0.1351 0.2466 0.1188 0.1883 0.2066 0.3061 0.3989 0.3487 0.7819 0.3178 0.3474 0.3739 0.4076 0.7252 1.5649 0.7628 0.6154 0.9955 0.3771 1.0300 1.3750 1.3267 1.6583 1.2564 0.9004 1.4138 0.6731 0.9528 0.4727 2.3759 2.2846 0.8952 1.1919 0.7286 1.6183 2.0591 1.2961 1.6222 1.3940 2.1145 0.7204 0.6201 1.5692 1.7781 0.7395 1.4243 1.0331 1.6947 2.7046 1.6886 2.1985 1.5194 1.5199 1.1210 0.9496 1.6220 1.2032 2.9322 1.4743 0.9085 0.9688 1.2398 2.0343 1.2363 1.3084 2.4879 4.0402 1.5888 1.4670 1.4255 1.3924 1.3755 2.4405 1.4905 1.7851 1.8311 2.4666 2.2736 1.9677 2.8059 2.8405 1.6004 1.3699 1.3249 1.3692 1.4129 1.4709 13.0356 8.4817 12.2091 16.2236 10.1520 10.2674 33.4222 5.4006 5.7012 5.3956 5.7664 5.7455 5.7623 5.8821 6.0425 6.0251 6.2633 6.2603 6.2917 6.3274 6.4165 6.5412 6.5729 6.7226 7.8814 0.1937 0.0424 0.2814 0.1849 3.0820 1.9683 0.8457 2.8454 0.4118 0.0732 2.1037 1.0437 2.9268 3.6151 1.2606 3.1305 2.8094 2.7534 9.6230 5.3571 8.7727 8.7456 13.1096 9.9276 0.1321 11.8115 14.3774 11.4957 0.0089 4.0404 3.3270 2.9252 14.8101 12.4074 8.3630 34.6777 4.5711 8.8264 5.1005 0.1406 1.5897 15.5019 41.7623 7.7559 2.7098 19.2946 22.7806 7.9108 20.7613 37.3187 104.7020 14.3358 19.6758 47.2226 1.3096 9.5966 2.3058 10.2058 2.9603 3.1558 0.9927 2.8520 35.0734 8.1596 43.2357 733.7051 3.5072 55.2696 3.3990 117.3557 10.7519 0.9928 4.3579 20.6474 522.0213 25.7804 0.8450 13.7680 3.9754 24.8809 30.0628 84.8615 68.1045 78.1435 91.8758 22.3395 15.8771 1.4131 42.3725 91.5155 12.6195 15.8437 24.5034 11.9793 23.8089 19.2493 44.0658 85.5412 15.8934 14.3827 13.7208 13.5144 2.3691 39.2618 589.4622 58.7998 95.1187 285.9153 749.1528 115.5396 342.0258 56.6308 27.0488 104.1761 17.9438 5.0166 20.8322 36.1286 30.2355 12.3647 19.6511 11.8330 9.0289 2.0415 1.0624 28.8253 5.0115 1.1940 60.6947 8 8 8 8 8 7 7 7 7 7 7 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 -0.04 0.08 0.11 -0.03 0.04 0.11 -0.02 0.00 -0.14 -0.07 0.02 0.05 0.17 -0.09 -0.12 0.02 0.01 0.01 0.04 0.04 0.10 0.07 -0.05 -0.13 0.09 0.03 0.09 -0.09 -0.05 -0.13 0.14 0.02 0.08 0.00 0.05 0.10 -0.03 0.06 0.12 -0.02 0.04 0.06 -0.04 0.04 0.04 -0.03 0.05 0.15 0.02 -0.01 -0.09 0.06 -0.01 0.07 0.11 -0.04 0.03 -0.06 0.02 0.05 0.12 -0.06 -0.07 -0.06 0.00 0.00 -0.04 0.00 0.01 -0.08 -0.03 -0.07 -0.05 -0.03 -0.06 -0.07 -0.05 -0.13 -0.12 -0.07 -0.21 0.00 0.05 0.11 -0.04 0.07 0.12 0.00 0.03 0.04 -0.05 0.04 0.06 -0.09 0.04 0.01 -0.02 0.08 0.16 -0.04 0.03 0.17 0.06 0.01 0.14 0.08 -0.06 -0.20 0.15 -0.05 0.08 -0.07 0.02 0.05 0.02 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