Gaussian 09 GINC-KIMIK2020 CBGUSER 000131124 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 390.2411999999997 0 1 AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1381.inp" -scrdir="/scratch/" chk=000131124.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131124 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 R51 R52 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 29 29 30 30 30 11 14 16 21 25 22 26 25 26 15 16 31 25 27 28 26 29 30 11 12 16 13 14 17 15 18 19 20 23 32 24 33 21 34 22 35 23 24 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.3501 1.3685 1.228 1.3639 1.4127 1.362 1.4134 1.2305 1.2305 1.4262 1.4037 1.0163 1.3993 1.456 1.4592 1.3994 1.4559 1.4592 1.3739 1.418 1.4521 1.439 1.3978 1.4066 1.411 1.393 1.394 1.3943 1.4016 1.0858 1.3958 1.0862 1.3977 1.0841 1.3962 1.087 1.3968 1.3982 1.0876 1.0871 1.0938 1.0928 1.0939 1.0939 1.0939 1.0916 1.0929 1.0938 1.0938 1.0938 1.0916 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 22 15 15 16 25 25 27 26 26 29 11 11 12 1 1 10 10 10 14 11 11 15 1 1 12 7 7 13 2 2 7 12 12 23 13 13 24 14 14 21 15 15 22 3 3 19 4 4 20 17 17 21 18 18 22 3 3 5 4 4 6 8 8 8 38 38 39 8 8 8 41 41 42 9 9 9 44 44 45 9 9 9 47 47 48 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 25 26 16 31 31 27 28 28 29 30 30 12 16 16 10 13 13 14 17 17 15 18 18 12 19 19 13 20 20 7 10 10 23 32 32 24 33 33 21 34 34 22 35 35 19 23 23 20 24 24 21 36 36 22 37 37 5 8 8 6 9 9 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 105.6582 115.4665 115.5402 124.7271 117.1963 118.0766 120.168 123.8044 116.0273 120.1619 123.8033 116.0346 105.7653 120.1553 134.0793 112.3457 122.2556 125.3987 105.5538 136.1024 118.3439 114.6644 124.9079 120.4278 110.677 125.354 123.969 120.2846 119.7426 119.9728 122.9879 122.2423 114.7698 118.8116 121.1568 120.0317 119.261 121.2808 119.4581 116.5313 121.5514 121.9173 119.4422 120.6296 119.9282 119.3049 119.4371 121.258 119.801 119.7611 120.4379 121.0863 118.9819 119.9317 120.4583 119.4245 120.1173 122.0392 113.7213 124.2395 121.9774 113.7876 124.2349 108.7725 111.7094 108.7763 108.9856 109.5936 108.9819 108.6277 108.6382 112.298 109.4997 108.866 108.8801 111.7158 108.7776 108.7679 108.982 108.9894 109.5862 108.6338 112.2858 108.6253 108.8851 109.4989 108.8811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 25 25 21 21 26 26 22 22 16 16 31 31 15 15 31 31 27 27 28 28 25 25 25 28 28 28 25 25 25 27 27 27 29 29 30 30 26 26 26 30 30 30 26 26 26 29 29 29 12 12 16 16 11 11 16 16 11 11 12 12 1 1 10 10 10 10 17 17 10 10 14 14 11 11 18 18 11 11 15 15 1 1 12 12 7 7 13 13 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 3 3 19 19 4 4 20 20 1 1 1 1 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 14 14 21 21 25 25 22 22 26 26 15 15 15 15 16 16 16 16 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 13 12 19 19 23 5 8 20 24 6 9 13 20 13 20 2 10 2 10 3 5 3 5 38 39 40 38 39 40 41 42 43 41 42 43 4 6 4 6 44 45 46 44 45 46 47 48 49 47 48 49 1 13 1 13 14 17 14 17 2 7 2 7 15 18 15 18 1 19 1 19 23 32 23 32 7 20 7 20 24 33 24 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 3 23 3 23 4 24 4 24 17 36 17 36 18 37 18 37 -0.0079 -179.9644 0.0195 180.0 90.0479 -90.0003 -0.0003 179.9992 90.016 -89.9899 -0.0083 -179.9973 -0.0155 179.9607 179.9926 -0.0313 179.9906 0.0071 -0.0175 179.999 179.9982 -0.0023 -0.1751 179.8244 120.1027 -0.2396 -120.5798 -59.737 179.9206 59.5804 -120.2514 120.7073 0.2156 59.5819 -59.4594 -179.9511 179.9958 0.007 -0.1782 179.833 -0.2363 -120.5816 120.1118 179.9245 59.5793 -59.7273 120.7078 0.2206 -120.2558 -59.4596 -179.9468 59.5768 -0.0063 179.9486 -179.9913 -0.0364 0.0175 -179.9745 179.9995 0.0074 -179.9659 0.0176 0.0542 -179.9623 179.9777 0.0047 0.0271 -179.946 -0.0233 179.9959 179.9704 -0.0104 -179.9999 0.0003 0.0089 -179.991 -0.001 -179.9771 179.9734 -0.0027 179.9542 -0.0162 -0.0174 -179.9878 -179.9799 -0.0089 -0.0019 179.969 -179.9571 -0.0194 0.0191 179.9568 0.0046 -179.9549 -179.9956 0.045 0.0212 -179.9599 179.9921 0.011 179.9667 0.0158 -0.0041 -179.955 179.9786 -0.0155 0.0405 -179.9536 -179.9684 -0.0093 -0.0176 179.9415 -179.9989 -0.0179 -0.0048 179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 294 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= 23871 NPrTT= 123943 LenC2= 16399 LenP2D= 50227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.56D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00180 0.00681 0.00768 0.00921 0.00964 0.01092 0.01147 0.01156 0.01467 0.01508 0.01573 0.01693 0.01718 0.01754 0.01803 0.01839 0.01883 0.01944 0.01984 0.02005 0.02036 0.02042 0.02077 0.02099 0.02111 0.02132 0.02133 0.02142 0.02163 0.02172 0.02178 0.02262 0.02423 0.02517 0.03716 0.06536 0.06670 0.07427 0.07496 0.07501 0.07512 0.07543 0.07555 0.07690 0.07711 0.14071 0.15543 0.15665 0.15875 0.15928 0.15969 0.15998 0.16000 0.16001 0.16009 0.16010 0.16015 0.16020 0.16034 0.16079 0.16117 0.16176 0.16436 0.16927 0.20497 0.21201 0.22444 0.22660 0.23216 0.23611 0.24180 0.24201 0.24638 0.24679 0.24733 0.24891 0.24949 0.25003 0.25022 0.25089 0.25175 0.25255 0.25969 0.28154 0.29343 0.31843 0.33376 0.34181 0.34359 0.34367 0.34370 0.34376 0.34386 0.34388 0.34394 0.34495 0.34577 0.34810 0.35014 0.35111 0.35154 0.35170 0.35252 0.35329 0.35533 0.36453 0.37279 0.37447 0.37634 0.38087 0.38677 0.39402 0.40011 0.40895 0.41059 0.41347 0.42019 0.42259 0.42500 0.43949 0.44264 0.44743 0.44946 0.45397 0.45732 0.45955 0.46434 0.46619 0.47202 0.48123 0.49938 0.50963 0.51917 0.52784 0.62543 0.66899 0.75264 0.82822 0.90745 0.91566 RFO step: Lambda=-3.80999527D-09. 1 2 0.00059258 0.00000024 0.00000010 0.00000004 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 R50 R51 R52 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 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 2.66190 2.69590 2.40006 2.68673 2.68850 2.68033 2.69590 2.37894 2.37881 2.65003 2.69270 1.93698 2.60569 2.78178 2.78042 2.60201 2.78329 2.78160 2.64383 2.73919 2.75194 2.70318 2.69186 2.67553 2.71553 2.68642 2.64309 2.68255 2.65792 2.06516 2.64275 2.06730 2.67625 2.05803 2.65910 2.06235 2.69267 2.69052 2.06671 2.06535 2.09157 2.07806 2.09155 2.09245 2.09252 2.07213 2.07791 2.09114 2.09107 2.09208 2.07195 2.09195 1.83697 2.16629 2.16577 2.21613 2.06993 1.99713 2.06488 2.18223 2.03608 2.06454 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0.00000 -0.00010 -0.00006 -0.00006 -0.00002 2.66190 2.69589 2.40006 2.68677 2.68849 2.68038 2.69584 2.37894 2.37883 2.65003 2.69270 1.93698 2.60570 2.78180 2.78042 2.60203 2.78329 2.78160 2.64383 2.73920 2.75194 2.70318 2.69187 2.67552 2.71555 2.68641 2.64310 2.68255 2.65794 2.06516 2.64277 2.06730 2.67625 2.05803 2.65909 2.06235 2.69266 2.69050 2.06671 2.06534 2.09157 2.07806 2.09155 2.09244 2.09252 2.07213 2.07791 2.09114 2.09108 2.09208 2.07195 2.09196 1.83700 2.16632 2.16577 2.21614 2.06991 1.99714 2.06488 2.18223 2.03607 2.06453 2.18319 2.03546 1.86927 2.11349 2.30043 1.94380 2.16180 2.17759 1.84958 2.36502 2.06859 2.00718 2.19552 2.08049 1.92514 2.17207 2.18597 2.08451 2.09362 2.10506 2.10567 2.21006 1.96746 2.06316 2.10017 2.11985 2.10275 2.07664 2.10379 1.99943 2.15352 2.13024 2.06698 2.11788 2.09832 2.18513 1.96259 2.13547 2.19106 1.96711 2.12501 2.11374 2.11007 2.05938 2.08608 2.12194 2.07516 2.17666 1.91730 2.18923 2.17400 1.91696 2.19223 1.92641 1.90324 1.92605 1.90624 1.89556 1.90615 1.92221 1.92258 1.92146 1.89059 1.90318 1.90336 1.90399 1.92596 1.92503 1.90611 1.90628 1.89626 1.92182 1.92221 1.92056 1.90391 1.89103 1.90387 -0.00060 3.14029 0.00044 -3.13997 -0.00976 3.13384 -0.00338 3.13858 0.01051 -3.13051 -0.01286 3.12897 0.00102 -3.13996 3.14152 0.00055 3.14075 -0.00063 0.00021 -3.14117 3.14037 -0.00085 -0.00116 3.14080 2.08972 -0.00436 -2.09810 -1.05193 3.13718 1.04343 -2.10353 2.09534 -0.00433 1.03812 -1.04620 3.13732 3.14043 -0.00092 -0.00027 3.14157 0.00230 -2.09183 2.09606 -3.14012 1.04894 -1.04636 2.08830 -0.01204 -2.11154 -1.05241 3.13044 1.03094 0.00052 -3.14035 3.14143 0.00055 -0.00023 3.14027 -3.14103 -0.00053 -3.14152 -0.00015 -0.00081 3.14055 -3.14097 0.00028 -0.00018 3.14107 -0.00014 3.14026 -3.14085 -0.00046 -3.13957 0.00140 0.00082 -3.14139 -0.00055 3.14042 3.14136 -0.00085 -3.14032 0.00065 0.00092 -3.14131 3.13984 -0.00242 -0.00039 3.14053 3.14065 -0.00001 -0.00032 -3.14098 -0.00036 3.14108 -3.14132 0.00012 0.00019 3.14086 -3.14077 -0.00009 -3.13851 0.00088 0.00374 -3.14005 -3.13951 0.00146 0.00117 -3.14105 3.13911 -0.00233 -0.00054 3.14120 3.13963 -0.00108 -0.00142 3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.002993 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396725e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 29 29 30 30 30 11 14 16 21 25 22 26 25 26 15 16 31 25 27 28 26 29 30 11 12 16 13 14 17 15 18 19 20 23 32 24 33 21 34 22 35 23 24 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.4086 1.4266 1.2701 1.4218 1.4227 1.4184 1.4266 1.2589 1.2588 1.4023 1.4249 1.025 1.3789 1.4721 1.4713 1.3769 1.4729 1.472 1.3991 1.4495 1.4563 1.4305 1.4245 1.4158 1.437 1.4216 1.3987 1.4195 1.4065 1.0928 1.3985 1.094 1.4162 1.0891 1.4071 1.0913 1.4249 1.4238 1.0937 1.0929 1.1068 1.0997 1.1068 1.1073 1.1073 1.0965 1.0996 1.1066 1.1065 1.1071 1.0964 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 11 21 22 15 15 16 25 25 27 26 26 29 11 11 12 1 1 10 10 10 14 11 11 15 1 1 12 7 7 13 2 2 7 12 12 23 13 13 24 14 14 21 15 15 22 3 3 19 4 4 20 17 17 21 18 18 22 3 3 5 4 4 6 8 8 8 38 38 39 8 8 8 41 41 42 9 9 9 44 44 45 9 9 9 47 47 48 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 25 26 16 31 31 27 28 28 29 30 30 12 16 16 10 13 13 14 17 17 15 18 18 12 19 19 13 20 20 7 10 10 23 32 32 24 33 33 21 34 34 22 35 35 19 23 23 20 24 24 21 36 36 22 37 37 5 8 8 6 9 9 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 105.2508 124.1192 124.0892 126.975 118.598 114.427 118.3089 125.0325 116.6586 118.2892 125.0873 116.6235 107.1008 121.0932 131.8059 111.3722 123.8607 124.7671 105.973 135.5056 118.5214 115.0032 125.7932 119.2036 110.3032 124.4493 125.2474 119.4338 119.9555 120.6107 120.6452 126.6271 112.7277 118.2104 120.3308 121.4588 120.4784 118.9823 120.5392 114.5587 123.3868 122.0545 118.4301 121.3443 120.2256 125.197 112.4498 122.3531 125.5383 112.7088 121.7529 121.1089 120.8981 117.993 119.5243 121.5789 118.8968 124.7125 109.853 125.4345 124.5613 109.8313 125.6074 110.3764 109.0469 110.3543 109.2186 108.6073 109.2146 110.1345 110.1556 110.091 108.3226 109.044 109.0553 109.0904 110.35 110.2953 109.2118 109.2231 108.6479 110.1132 110.1341 110.0388 109.0858 108.3481 109.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 11 11 25 25 21 21 26 26 22 22 16 16 31 31 15 15 31 31 27 27 28 28 25 25 25 28 28 28 25 25 25 27 27 27 29 29 30 30 26 26 26 30 30 30 26 26 26 29 29 29 12 12 16 16 11 11 16 16 11 11 12 12 1 1 10 10 10 10 17 17 10 10 14 14 11 11 18 18 11 11 15 15 1 1 12 12 7 7 13 13 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 3 3 19 19 4 4 20 1 1 1 1 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 14 14 21 21 25 25 22 22 26 26 15 15 15 15 16 16 16 16 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 26 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 13 12 19 19 23 5 8 20 24 6 9 13 20 13 20 2 10 2 10 3 5 3 5 38 39 40 38 39 40 41 42 43 41 42 43 4 6 4 6 44 45 46 44 45 46 47 48 49 47 48 49 1 13 1 13 14 17 14 17 2 7 2 7 15 18 15 18 1 19 1 19 23 32 23 32 7 20 7 20 24 33 24 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 3 23 3 23 4 24 4 24 17 36 17 36 18 37 18 -0.0354 179.9288 0.0254 -179.9101 -0.5484 179.5645 -0.2047 179.8201 0.5844 -179.3851 -0.6977 179.3114 0.0569 -179.9073 179.9948 0.0306 179.9513 -0.0382 0.0112 -179.9784 179.9278 -0.0472 -0.0712 179.9538 119.7103 -0.271 -120.2338 -60.2906 179.7281 59.7653 -120.5275 120.0503 -0.2523 59.4735 -59.9488 179.7486 179.937 -0.0537 -0.0075 180.0017 0.1513 -119.8328 120.1157 -179.8994 60.1165 -59.935 119.6363 -0.7047 -120.9964 -60.3091 179.3499 59.0582 0.0319 -179.932 179.994 0.0302 -0.0148 179.9268 -179.9713 -0.0297 -179.9942 -0.0054 -0.0427 179.9461 -179.9722 0.011 -0.0127 179.9704 -0.0068 179.928 -179.9602 -0.0254 -179.8898 0.0758 0.0462 -179.9881 -0.0281 179.9358 179.9876 -0.0485 -179.9301 0.0337 0.0523 -179.9838 179.9034 -0.1396 -0.0225 179.9345 179.9467 -0.0011 -0.017 -179.9648 -0.0205 179.9717 -179.9857 0.0064 0.009 179.9589 -179.9543 -0.0044 -179.8267 0.0498 0.2157 -179.9079 -179.8863 0.0807 0.0621 -179.971 179.8607 -0.1317 -0.0301 179.9776 179.8932 -0.0581 -0.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.2411999999997 AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.612296 0.000000 4.829835 7.016012 0.000000 6.471351 7.139901 11.286971 0.000000 5.313779 7.338300 2.313941 11.476419 0.000000 6.825198 7.464501 11.473279 2.313861 11.191507 0.000000 4.076940 2.314173 7.945070 4.825855 8.224754 5.312557 0.000000 6.787691 9.064117 2.354618 13.202205 2.325941 13.140340 10.025632 0.000000 8.551547 9.012890 13.343049 2.356216 13.284597 2.325912 6.750949 15.128515 0.000000 2.262916 2.349383 5.540257 6.407484 5.955320 6.766019 2.405626 7.644038 8.475097 0.000000 1.350085 3.575456 5.791681 5.582018 6.190279 5.995498 2.731798 7.829113 7.689592 1.373906 0.000000 2.275435 3.093832 4.164659 7.704846 4.717902 7.997170 3.797335 6.292899 9.780057 1.418030 2.226453 0.000000 2.442788 4.166128 7.173538 4.147538 7.491289 4.704444 2.460629 9.161324 6.277936 2.499774 1.439014 3.627975 0.000000 1.368476 4.376267 3.627945 7.684852 4.260873 7.977428 4.554847 5.702099 9.768525 2.242277 2.166278 1.397847 3.551290 0.000000 3.664599 3.629280 8.138735 3.653864 8.412463 4.284058 1.426219 10.178893 5.723753 2.828342 2.399227 4.208037 1.410997 4.540448 0.000000 3.621973 1.228039 6.795431 6.121005 7.128515 6.501032 1.403666 8.885197 8.085519 1.452150 2.449661 2.642824 2.938118 3.683537 2.507042 0.000000 3.583050 3.394346 3.673068 9.021882 4.298676 9.266607 4.782913 5.734525 11.073218 2.619869 3.625706 1.406567 5.004136 2.408180 5.441918 3.442438 0.000000 2.956726 5.558910 7.769493 3.664698 8.064468 4.292839 3.736269 9.633522 5.731055 3.783037 2.511096 4.718633 1.393035 4.286107 2.433596 4.330972 6.124522 0.000000 2.454340 5.558563 2.383233 8.923837 3.289245 9.170699 5.941822 4.409478 10.986115 3.591642 3.519623 2.464738 4.844185 1.394042 5.913234 5.003160 2.845720 5.386315 0.000000 4.861103 4.753580 9.481357 2.386322 9.711259 3.292151 2.439557 11.494330 4.416341 4.222106 3.696218 5.600510 2.429177 5.861519 1.394343 3.755286 6.832577 2.813108 7.209578 0.000000 3.673988 5.697788 1.363876 10.057869 2.658604 10.272006 6.583386 3.588386 12.127221 4.179749 4.506809 2.800898 5.918011 2.374362 6.816967 5.434427 2.436620 6.629674 1.397696 8.175158 0.000000 5.128980 6.007153 9.933951 1.362027 10.154245 2.658760 3.714419 11.868521 3.588477 5.080459 4.220282 6.354781 2.785545 6.325956 2.409826 4.915642 7.685619 2.425315 7.577229 1.396160 8.698006 0.000000 4.105893 4.792859 2.384042 10.103189 3.289085 10.316622 6.104765 4.410695 12.168565 3.811007 4.550085 2.417253 5.985289 2.745686 6.623872 4.804519 1.401600 6.939358 2.435275 8.017096 1.396774 8.747002 0.000000 4.347946 6.341212 9.165219 2.387646 9.410374 3.292832 4.216127 11.014368 4.417022 4.905278 3.761999 5.988089 2.406199 5.662964 2.789910 5.145391 7.382760 1.395845 6.782084 2.425341 8.017425 1.398238 8.276124 0.000000 5.526025 7.714603 1.412684 11.913813 1.230544 11.841787 8.646950 1.399312 13.840331 6.278049 6.501488 4.939930 7.849717 4.397905 8.825077 7.511416 4.436411 8.397502 3.188432 10.149528 2.347926 10.573127 3.189081 9.779352 0.000000 7.188747 7.776893 11.962106 1.413435 11.893418 1.230471 5.510790 13.746639 1.399406 7.121291 6.321616 8.408195 4.925039 8.391225 4.422173 6.801122 9.707231 4.431068 9.613339 3.193572 10.743268 2.347964 10.787124 3.194377 12.450957 0.000000 7.805914 10.046082 3.714776 14.086947 2.833684 13.821373 10.999685 1.455992 15.894980 8.672069 8.836039 7.366823 10.125416 6.787446 11.139343 9.881863 6.815777 10.554165 5.554627 12.428205 4.819893 12.774539 5.555712 11.907009 2.475018 14.518159 0.000000 7.409979 9.741967 2.780647 13.872343 3.660950 14.016768 10.723111 1.459221 15.898076 8.317603 8.488722 6.945183 9.824157 6.327369 10.866444 9.572595 6.356731 10.265485 4.980999 12.184401 4.144521 12.537394 4.980874 11.652007 2.521799 14.528749 2.472610 0.000000 9.551933 9.948052 14.268497 3.716086 14.008988 2.833502 7.762072 15.939068 1.455948 9.473959 8.716800 10.756115 7.352263 10.747018 6.806746 9.066814 12.023176 6.812928 11.940236 5.561206 13.069274 4.819895 13.109061 5.561694 14.654983 2.474984 16.607427 16.793392 0.000000 9.231240 9.641615 14.056175 2.782520 14.201341 3.660922 7.364120 15.941539 1.459229 9.151032 8.364277 10.472879 6.930014 10.463337 6.348424 8.728969 11.770634 6.353974 11.685579 4.988683 12.837236 4.144545 12.877850 4.987646 14.664951 2.521875 16.792735 16.612628 2.472678 0.000000 5.093249 2.554110 8.840423 4.890307 9.087324 5.376423 1.016339 10.916822 6.632963 3.333118 3.747886 4.675858 3.358058 5.532137 2.095716 2.084726 5.522148 4.525705 6.909978 2.600613 7.476574 3.989853 6.889213 4.768246 9.534134 5.506897 11.876521 11.621012 7.604296 7.197706 0.000000 4.451307 2.918904 4.542520 9.312628 5.056278 9.549985 4.755177 6.488336 11.318020 2.990643 4.224676 2.176651 5.488037 3.404508 5.663973 3.352183 1.085821 6.727379 3.931379 7.016689 3.416467 8.018675 2.160285 7.894233 5.239432 9.980431 7.514184 7.100310 12.251435 12.003803 5.330459 0.000000 2.707425 6.206544 7.311109 4.534539 7.630373 5.050431 4.623644 9.063822 6.486612 4.162734 2.791903 4.812909 2.166053 4.072507 3.426164 4.992878 6.199397 1.086224 4.955449 3.899215 6.291416 3.404478 6.813307 2.149317 7.903988 5.234815 9.965126 9.658623 7.513440 7.099760 5.486630 6.943242 0.000000 2.759836 6.515952 2.652086 9.108589 3.497462 9.350617 6.645432 4.324951 11.131372 4.402651 4.032791 3.443784 5.195069 2.167965 6.411455 5.849392 3.929708 5.466123 1.084059 7.619430 2.175058 7.799082 3.425793 6.842358 3.299652 9.783186 5.414236 4.823783 12.072106 11.820045 7.643673 5.015411 4.836260 0.000000 5.803012 4.870386 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7.559612 11.092437 7.179785 9.651240 12.538116 6.741088 12.247472 5.884948 13.452228 4.832413 13.587808 5.357178 15.100309 3.240380 17.161464 17.415996 2.787826 1.107080 8.286630 12.813789 7.351120 12.317603 5.878509 14.621394 4.879560 17.857809 16.461764 17.792806 18.120855 18.045103 16.924844 3.772438 2.615172 3.173494 0.000000 8.237601 9.490869 13.233420 2.217134 12.781943 3.901158 7.148183 14.922746 2.116574 8.541063 7.527351 9.792536 6.114553 9.595191 5.907979 8.433343 11.157865 5.191006 10.718116 4.719903 11.952732 3.480937 12.153443 3.797967 13.547260 2.642684 15.591672 15.886125 3.435279 1.096427 7.283410 11.506758 5.758733 10.755948 4.959567 13.205433 3.250911 16.244605 14.886119 16.270310 16.547467 16.561054 15.419867 4.219565 3.780734 3.773358 1.794878 0.000000 9.767767 10.623489 14.752160 3.482126 14.355826 4.337982 8.310088 16.475501 2.123405 9.907571 8.983968 11.207246 7.565980 11.095650 7.186324 9.655167 12.539998 6.748889 12.249863 5.893155 13.453590 4.842794 13.588990 5.367218 15.101561 3.246875 17.161715 17.413117 2.777372 1.107013 8.291707 12.815466 7.358462 12.320333 5.886401 14.621945 4.891032 17.766640 16.464474 17.882652 18.028423 18.130895 16.921044 3.764211 3.160460 2.601179 1.795184 1.794805 0.000000 0.4921132 0.0452815 0.0415109 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= 303 303 303 303 303 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 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 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 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 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 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= 23871 NPrTT= 123943 LenC2= 16120 LenP2D= 49417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.02D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 301 301 301 301 301 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1424.88780495146 -1424.50258900777 0.385215943692 -1425.27166167570 -0.769072667928 -1425.40139268453 -0.129731008834 -1425.48112535236 -0.079732667828 -1425.48579592000 -0.004670567643 -1425.48645136699 -0.000655446990 -1425.48654096444 -0.000089597444 -1425.48656790815 -0.000026943712 -1425.48662560556 -0.000057697409 -1425.48663865286 -0.000013047300 -1425.48662839196 0.000010260904 -1425.48664034262 -0.000011950669 -1425.48664078650 -0.000000443880 -1425.48664079147 -0.000000004965 -1425.48664079164 -0.000000000173 -1425.48664079156 0.000000000076 -1425.48664079159 -0.000000000021 -1425.48664079 18 1.420648039813e+03 -8.678075214104e+03 3.158146498469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54237506e-01 1.11824412e+00 -1.34725163e+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 46 47 48 49 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001561764 0.040934511 -0.014972164 0.013908324 -0.057037591 0.020225417 0.042920311 0.014196313 -0.017167143 -0.045304972 0.000231605 -0.012945416 -0.017979999 0.003167717 0.031408866 0.019716551 0.007783649 0.029425299 -0.009146321 0.024590001 -0.009250202 -0.029043708 -0.016254028 -0.008477878 0.032419936 -0.008399426 -0.011729739 -0.021759498 -0.005476682 0.001915701 -0.045414626 -0.001443046 0.000609843 0.017804457 -0.020264504 0.007517052 0.025936773 -0.006956537 0.002861399 0.038018811 0.008122017 -0.003588405 0.004259408 -0.025380566 0.008317658 0.000484060 0.032340611 -0.011267782 0.003110388 -0.005961321 0.001207192 -0.009265650 0.010027994 -0.004612432 -0.006228467 0.005136874 -0.003104264 -0.010476616 -0.003971521 -0.000170817 -0.032710710 -0.005484372 0.000681409 0.034770318 -0.008003847 0.002157963 -0.002381923 -0.017279428 0.005002838 0.002974825 0.014225420 -0.006387108 0.035439547 0.013272722 -0.007661808 -0.039795441 0.004142258 -0.003122082 -0.002412167 -0.001105869 0.000119521 -0.001902212 -0.000273173 0.001755222 0.002487518 -0.000204727 0.000224663 0.001968710 0.000264623 0.001342926 -0.000461439 -0.006668031 0.002647490 -0.002450747 -0.004241793 0.001600011 0.005090167 0.002052883 -0.000585819 0.001812417 0.005835452 -0.001310291 -0.004496470 -0.003404523 0.001954379 0.005265723 -0.000500188 0.000815754 -0.004326738 0.003497415 -0.000637671 0.008878515 -0.001485749 0.003743206 -0.004953832 -0.001664156 0.001805557 0.004125756 0.008761262 -0.000011553 0.009217981 -0.003403828 -0.002255161 0.004546375 0.006788972 -0.005892325 -0.004677521 -0.002333122 -0.000554217 0.005271744 -0.000220817 0.001295094 -0.007661545 -0.003720992 0.004391776 -0.006237290 0.007356152 0.000531404 -0.008097978 -0.005709370 -0.001389546 0.004971730 -0.001035271 -0.001113659 -0.006652713 0.005156028 -0.005350161 0.057037591 0.014604781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1425.52172507734 -1425.52173662380 -0.000011546465 -1425.52173665194 -0.000000028138 -1425.52173665442 -0.000000002480 -1425.52173667163 -0.000000017209 -1425.52173667271 -0.000000001080 -1425.52173667276 -0.000000000054 -1425.52173667268 0.000000000084 -1425.52173667 8 1.418956257756e+03 -8.584848108537e+03 3.112561991498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13239 0.85925 0.95482 0.90440 0.98048 1.18738 1.24861 0.18875 0.35327 0.45076 1.13252 0.85918 0.97123 0.86820 1.28376 1.04642 1.04521 0.43250 0.23718 0.38434 1.13227 0.85943 0.94044 0.89177 1.06835 1.11763 1.26589 0.29708 0.28990 0.47543 1.13227 0.85942 0.94084 0.89267 0.98091 1.20313 1.26684 0.19526 0.38580 0.47828 1.13250 0.85921 0.97067 0.85915 1.20613 1.09953 1.08365 0.37198 0.30137 0.40980 1.13250 0.85921 0.97066 0.85901 1.28346 1.02410 1.08185 0.44204 0.23357 0.40800 1.15918 0.83105 0.82519 0.77057 0.98443 0.98515 1.14184 0.17018 0.13237 0.45422 1.15913 0.83121 0.81666 0.68209 0.93822 0.96434 1.18883 0.05945 0.08481 0.42148 1.15913 0.83121 0.81714 0.68212 0.94327 0.96059 1.18694 0.07076 0.07281 0.42056 1.17420 0.81382 0.74199 0.46336 0.91177 0.90255 0.84787 -0.08913 -0.05064 0.24732 1.17438 0.81361 0.76506 0.38634 0.87435 0.85120 0.82737 -0.12310 0.07831 0.20064 1.17426 0.81380 0.74859 0.45347 0.91547 0.90526 0.82088 -0.10617 -0.14999 0.20930 1.17420 0.81383 0.74513 0.45731 0.89794 0.91870 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0.15634 1.17451 0.81437 0.79709 0.13654 0.82307 0.84148 0.80259 0.06862 0.06875 0.15486 1.17425 0.81437 0.73292 0.70222 0.92599 0.82034 0.94360 0.17754 0.11537 0.20351 1.17425 0.81441 0.73384 0.70289 0.90407 0.84123 0.94531 0.16601 0.13234 0.20347 1.17425 0.81437 0.73308 0.70321 0.81469 0.92713 0.94828 0.10724 0.18147 0.20562 1.17425 0.81441 0.73400 0.70344 0.98267 0.76366 0.94448 0.21593 0.08175 0.20214 0.48750 0.17369 0.51049 0.20547 0.51252 0.22231 0.49849 0.16885 0.50112 0.18306 0.51185 0.23925 0.51171 0.23461 0.51052 0.26232 0.50461 0.21601 0.51053 0.26253 0.51052 0.26324 0.51050 0.26304 0.50746 0.21408 0.50463 0.21570 0.51034 0.26055 0.51036 0.26064 0.51035 0.26107 0.50756 0.21454 0.51038 0.26165 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 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.260108 -0.260532 -0.338188 -0.335435 -0.293985 -0.294409 -0.454184 -0.146232 -0.144526 0.036893 0.151835 0.215128 0.261628 0.207299 0.334760 -0.012589 -0.382816 -0.369408 -0.476238 -0.514860 0.386194 0.391700 -0.417838 -0.442473 0.318303 0.318122 -0.610089 -0.617827 -0.609324 -0.616739 0.338805 0.284040 0.265166 0.332661 0.315822 0.248898 0.253673 0.227163 0.279377 0.226946 0.226246 0.226465 0.278456 0.279665 0.229115 0.229000 0.228578 0.277897 0.227965 0.00000 -5.26776808e-01 1.52147776e+00 -2.43932757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3389 3.8672 -0.6200 4.1391 -63.0225 -182.5446 -177.2111 -16.4879 1.5829 1.6732 77.9035 -41.6185 -36.2851 -16.4879 1.5829 1.6732 42.7006 27.9780 -28.8460 -19.4677 150.7138 -27.3403 3.9334 -8.8877 -20.7312 1.3298 -17519.7101 -2898.4560 -305.3819 -810.1117 193.9689 -506.2695 272.6130 259.4924 243.9955 -4843.2700 -4789.5667 -518.9461 34.9917 107.4460 -126.2031 0 -1425.5217367 3.676E-9 4.928E-6 57.9193755,-30.9423216,-26.9770539,-12.2583401,1.1768397,1.243978 C01 [X(C21H19N3O6)] -0.5267768 1.5214778 -0.2439328 @ 0.000007531 -0.000008198 0.000002962 0.000002102 0.000002010 0.000005631 0.000006038 0.000003979 0.000005345 -0.000017973 -0.000011832 -0.000006837 -0.000001088 0.000004978 -0.000003302 0.000000654 -0.000010133 0.000001236 0.000008320 -0.000000927 0.000004685 -0.000002820 -0.000002822 0.000006654 -0.000003585 -0.000002491 -0.000006402 -0.000002826 0.000009857 0.000002149 -0.000003559 0.000003757 -0.000003939 0.000002341 -0.000009612 0.000002744 0.000002822 0.000002952 -0.000002666 -0.000003195 0.000012157 -0.000001364 -0.000002547 0.000001276 0.000004772 -0.000003777 -0.000009537 0.000004532 -0.000002169 0.000003191 0.000001766 0.000005686 -0.000006679 -0.000000030 -0.000000004 -0.000003675 0.000001953 -0.000001054 -0.000000174 0.000000652 -0.000000433 0.000006966 -0.000003785 0.000009936 -0.000004640 0.000000305 0.000003180 0.000001172 0.000002590 -0.000011621 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AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000131124 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H19N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2411999999997 0 1 AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18864.inp" -scrdir="/scratch/" chk=000131124-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 000131124 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000039 0.088985 0.022830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.862477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2627.8080822018 338 796 338 107 107 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 0 390.2411999999997 AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756367 0.000000 5.000589 7.105147 0.000000 6.592942 7.292851 11.562718 0.000000 4.986419 8.479295 2.376687 11.422012 0.000000 7.804679 6.954420 12.520140 2.378514 12.787731 0.000000 4.132887 2.342721 8.035352 4.951991 8.821066 4.838756 0.000000 6.841255 9.397159 2.292982 13.421431 2.344965 14.573624 10.237955 0.000000 8.871747 9.006225 13.819400 2.294328 13.716133 2.344967 6.740342 15.707596 0.000000 2.319036 2.437343 5.641752 6.517934 6.495417 7.004859 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0.000000 5.923973 4.887229 10.465649 2.788958 10.895930 2.140375 2.702316 12.571721 4.131559 4.891339 4.612805 6.339740 3.478009 6.825730 2.194967 4.127086 7.445004 3.944708 8.208237 1.091348 9.048377 2.171913 8.724894 3.458246 11.242582 2.759789 13.616213 13.158430 4.922984 5.187803 2.444124 7.433661 5.038664 8.731684 0.000000 5.270887 5.431577 2.505482 11.274270 4.791397 11.760335 6.968580 4.535894 13.404518 4.797948 5.679981 3.425622 7.092937 3.853519 7.637326 5.592577 2.180408 8.142011 3.455926 9.054928 2.165476 9.857240 1.093657 9.464067 3.926280 12.086292 6.001738 4.247535 14.469804 13.957513 7.640858 2.538462 8.025348 4.356289 9.625061 0.000000 5.147071 7.511550 10.091849 2.524065 9.535865 4.808755 5.327217 11.699832 4.559868 5.947973 4.709707 6.993538 3.449000 6.555022 3.924887 6.285917 8.404986 2.179698 7.572999 3.447632 8.868490 2.173822 9.233794 1.092936 10.328509 3.949060 12.342767 12.707295 6.026399 4.272452 5.888926 8.941747 2.526725 7.534596 4.338960 10.315886 0.000000 8.436851 11.325415 4.298551 14.901792 3.576842 16.211718 12.046426 2.127577 17.190589 9.666568 9.675098 8.335670 10.929565 7.496108 12.083137 10.976056 7.941963 11.247174 6.112572 13.378602 5.586789 13.595169 6.618795 12.604727 3.178918 16.096169 1.106813 2.791321 18.523872 17.235788 12.967353 8.783233 10.512297 5.662825 14.272564 6.510903 13.003535 0.000000 7.297251 10.690115 3.892200 13.642131 2.327225 15.085709 11.140961 2.105411 15.932202 8.798789 8.618726 7.564316 9.791457 6.531071 11.030009 10.185654 7.422249 9.975613 5.146059 12.270095 4.958379 12.374009 6.213780 11.307322 2.490945 14.886972 1.099663 3.427615 17.299891 15.900457 12.106642 8.380772 9.171258 4.484127 13.215789 6.366288 11.636699 1.798771 0.000000 8.450575 11.328577 4.299445 14.921166 3.582505 16.229334 12.055712 2.127290 17.213385 9.674507 9.687300 8.341327 10.944119 7.505743 12.095972 10.982554 7.942512 11.265175 6.122223 13.393236 5.590006 13.612868 6.617368 12.623993 3.181804 16.116038 1.106800 2.787089 18.547163 17.260808 12.975811 8.781401 10.531785 5.676441 14.286176 6.504545 13.024892 1.797722 1.798717 0.000000 8.372228 10.159302 3.477847 14.931174 4.336848 15.889460 11.343804 2.124262 17.189083 8.982097 9.367045 7.549310 10.751611 7.135725 11.681107 10.092740 6.752569 11.384441 5.894727 13.065928 4.842693 13.547269 5.363328 12.778449 3.246356 15.977955 2.781562 1.107274 18.417279 17.455324 12.153447 7.354545 10.859864 5.917091 13.826052 4.868149 13.372259 2.610232 3.768797 3.162289 0.000000 8.375573 10.152807 3.472197 14.938868 4.335546 15.895721 11.342712 2.124556 17.200034 8.980099 9.368832 7.545510 10.755295 7.135752 11.683158 10.089275 6.744069 11.391113 5.895356 13.069470 4.837820 13.553519 5.353233 12.786139 3.244026 15.986209 2.785424 1.107312 18.428766 17.468251 12.151550 7.343623 10.867902 5.921197 13.828638 4.852782 13.381792 3.174730 3.769125 2.609782 1.795295 0.000000 7.182693 8.596587 2.216308 13.698494 3.899887 14.525604 9.883162 2.115562 15.933769 7.542820 8.056409 6.093379 9.473428 5.850322 10.311930 8.589634 5.190305 10.229428 4.726621 11.718060 3.482467 12.293675 3.793141 11.623043 2.641406 14.684170 3.434121 1.096523 17.119074 16.286912 10.660595 5.751092 9.809164 4.994887 12.430052 3.225793 12.298079 3.777533 4.217530 3.776717 1.794648 1.794805 0.000000 10.057728 9.176114 14.834780 3.896304 15.022450 2.330081 7.143481 16.863312 2.106595 9.334838 8.883596 10.777828 7.557022 11.135915 6.542393 8.560970 11.905205 7.396413 12.479441 5.150405 13.429722 4.958851 13.177092 6.216673 15.506381 2.491081 17.809366 17.541190 1.099580 3.428791 6.676616 11.864234 8.361543 12.860692 4.460384 14.085179 6.390554 18.463606 17.300996 18.485231 18.202678 18.212717 16.852430 0.000000 10.781364 10.462288 15.681032 4.300097 15.651736 3.579542 8.316947 17.610841 2.127766 10.352258 9.730352 11.765533 8.342072 11.964835 7.526981 9.735197 12.971388 7.926905 13.254040 6.118553 14.303285 5.587750 14.180881 6.622730 16.239230 3.177951 18.462952 18.387384 1.106581 2.790044 7.978280 13.028824 8.775689 13.522851 5.639648 15.135899 6.534154 19.159561 17.877071 19.099338 19.091993 19.019675 17.764802 1.798440 0.000000 10.769869 10.454257 15.665035 4.300954 15.638099 3.581624 8.310711 17.593385 2.127054 10.342198 9.720322 11.753813 8.333759 11.952342 7.520814 9.726921 12.958942 7.918928 13.240185 6.115314 14.288722 5.584680 14.166991 6.617110 16.223578 3.179026 18.445805 18.367996 1.106548 2.787842 7.973836 13.017080 8.766543 13.508819 5.639068 15.121562 6.529055 19.057024 17.862086 19.165790 18.987419 19.084539 17.744944 1.798538 1.797786 0.000000 9.763332 10.620379 14.751892 3.468419 14.352129 4.333453 8.304907 16.476019 2.124392 9.903681 8.979073 11.204327 7.559613 11.092438 7.179785 9.651240 12.538117 6.741088 12.247473 5.884948 13.452228 4.832413 13.587809 5.357178 15.100309 3.240381 17.161465 17.415997 2.787826 1.107080 8.286630 12.813790 7.351120 12.317604 5.878510 14.621395 4.879560 17.857809 16.461764 17.792806 18.120855 18.045104 16.924845 3.772438 2.615172 3.173494 0.000000 8.237600 9.490869 13.233420 2.217133 12.781943 3.901157 7.148183 14.922746 2.116574 8.541063 7.527350 9.792536 6.114553 9.595191 5.907978 8.433342 11.157865 5.191006 10.718116 4.719903 11.952731 3.480937 12.153442 3.797966 13.547260 2.642684 15.591671 15.886125 3.435279 1.096427 7.283409 11.506758 5.758733 10.755948 4.959567 13.205433 3.250910 16.244605 14.886119 16.270309 16.547466 16.561054 15.419867 4.219564 3.780733 3.773357 1.794878 0.000000 9.767768 10.623490 14.752161 3.482127 14.355826 4.337983 8.310089 16.475502 2.123405 9.907572 8.983968 11.207247 7.565981 11.095651 7.186324 9.655168 12.539998 6.748889 12.249863 5.893156 13.453590 4.842794 13.588991 5.367218 15.101562 3.246876 17.161715 17.413118 2.777372 1.107013 8.291707 12.815467 7.358462 12.320333 5.886402 14.621945 4.891033 17.766640 16.464475 17.882652 18.028424 18.130896 16.921044 3.764211 3.160460 2.601179 1.795184 1.794806 0.000000 C21H19N3O6 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 0 390.2411999999997 AuxInfo=1/0/N:29,30,27,28,24,23,18,17,20,19,22,21,13,12,15,14,10,11,16,26,25,7,9,8,2,6,5,4,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:49OO1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s10;s11;s1s12;s7s13;s2s7s10;s12;s13;s14;s15;s3s19;s4s20;s17s21;s18s22;s3s5s8;s4s6s9;s8;s8;s9;s9;s7;s17;s18;s19;s20;s23;s24;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4921132 0.0452815 0.0415109 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= 23871 NPrTT= 123943 LenC2= 16120 LenP2D= 49417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.02D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 301 302 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1424.94924636577 -1424.04750417763 0.901742188140 -1424.93027885679 -0.882774679166 -1425.37679827922 -0.446519422429 -1425.45958795913 -0.082789679906 -1425.51574982878 -0.056161869653 -1425.52042649733 -0.004676668545 -1425.52144418941 -0.001017692083 -1425.52159899019 -0.000154800784 -1425.52164412938 -0.000045139183 -1425.52166029450 -0.000016165123 -1425.52166998849 -0.000009693993 -1425.52174043808 -0.000070449589 -1425.52175194686 -0.000011508783 -1425.52174776228 0.000004184586 -1425.52175232296 -0.000004560683 -1425.52175250057 -0.000000177606 -1425.52175250172 -0.000000001150 -1425.52175250190 -0.000000000182 -1425.52175250187 0.000000000025 -1425.52175250 20 1.418956163082e+03 -8.584847441044e+03 3.112561443258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.35D+03 2.73D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.07D+02 3.00D+00. 147 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.90D+00 1.00D-01. 147 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.01D-03 2.31D-03. 119 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 2.81D-07 3.14D-05. 26 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 2.97D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 6.85D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 735 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 579.656 -33.798 283.248 -0.283 0.329 123.191 883.132 -123.443 677.150 -1.092 1.399 191.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7028.500S 2017-07-16T22:47:07.000+02:00 -18.83462 -18.82521 -18.81658 -18.75672 -18.74854 -18.73144 -14.05483 -14.04939 -14.04728 -10.06058 -10.05274 -10.00785 -9.98921 -9.98090 -9.98024 -9.97538 -9.96986 -9.94179 -9.93886 -9.93608 -9.93574 -9.93315 -9.92456 -9.92359 -9.92297 -9.91850 -9.91766 -9.91392 -9.91273 -9.91116 -1.02571 -1.02278 -1.01754 -0.94891 -0.94649 -0.94036 -0.87902 -0.87569 -0.87130 -0.79267 -0.78811 -0.75760 -0.72172 -0.69676 -0.69087 -0.68517 -0.67273 -0.66703 -0.66163 -0.64379 -0.60561 -0.60244 -0.59386 -0.57168 -0.55285 -0.53770 -0.51681 -0.50580 -0.49708 -0.48979 -0.47712 -0.47118 -0.45821 -0.44714 -0.44327 -0.44077 -0.44030 -0.43360 -0.42071 -0.41890 -0.40698 -0.40420 -0.40021 -0.40003 -0.39543 -0.39185 -0.38891 -0.37909 -0.37280 -0.37124 -0.36954 -0.36700 -0.36608 -0.36153 -0.35914 -0.35382 -0.35288 -0.34730 -0.33845 -0.33139 -0.33021 -0.32345 -0.31674 -0.31257 -0.30931 -0.28697 -0.28327 -0.25851 -0.23793 -0.23556 -0.23006 -0.22234 -0.22023 -0.21561 -0.20805 -0.20696 -0.18509 -0.08417 -0.05387 -0.03724 -0.03291 -0.02637 -0.01047 0.00025 0.03612 0.04074 0.05410 0.06313 0.06507 0.07088 0.07780 0.08673 0.09080 0.09288 0.09707 0.09776 0.10342 0.10591 0.12820 0.13501 0.13506 0.13786 0.14139 0.14335 0.14950 0.15301 0.15409 0.15647 0.15968 0.16005 0.16192 0.16782 0.16792 0.17295 0.17689 0.18219 0.19049 0.19347 0.19915 0.20175 0.20418 0.20503 0.21178 0.21316 0.21871 0.22273 0.23111 0.23870 0.24060 0.24740 0.25344 0.26054 0.26398 0.26658 0.26785 0.27207 0.27899 0.28523 0.28778 0.29089 0.29582 0.30033 0.30038 0.30443 0.31330 0.31828 0.32296 0.32485 0.32619 0.32993 0.33539 0.33890 0.34142 0.34571 0.34895 0.35159 0.35964 0.36123 0.36756 0.37331 0.37539 0.38202 0.38302 0.38548 0.38862 0.38961 0.39988 0.40647 0.40843 0.41702 0.42283 0.42419 0.43408 0.44011 0.44654 0.45388 0.45764 0.46530 0.47297 0.47898 0.48977 0.49751 0.50042 0.51221 0.51863 0.53223 0.54738 0.55304 0.55383 0.55843 0.58318 0.59006 0.59714 0.60737 0.60816 0.61736 0.61856 0.63289 0.63755 0.65003 0.65734 0.67002 0.67703 0.68289 0.69322 0.70022 0.71728 0.73109 0.73669 0.74897 0.76538 0.77010 0.77576 0.78802 0.80601 0.81369 0.81741 0.82852 0.83157 0.83749 0.84618 0.85898 0.87452 0.87879 0.88104 0.89439 0.90848 0.91313 0.91980 0.93109 0.94432 0.94643 0.95200 0.97042 0.97144 0.99724 1.00595 1.00890 1.01133 1.03111 1.03330 1.04371 1.05885 1.06862 1.07324 1.08373 1.09354 1.09849 1.10382 1.10603 1.11548 1.12906 1.13466 1.13855 1.14733 1.17681 1.18779 1.20253 1.21913 1.22513 1.23304 1.23982 1.27475 1.29731 1.31270 1.35298 1.36299 1.41038 1.42686 1.43893 1.45006 1.47407 1.69122 1.69525 1.72221 1.73041 1.74768 1.80092 22.24050 22.35702 22.36582 22.43053 22.48650 22.51651 22.52202 22.53123 22.54480 22.56428 22.57021 22.57694 22.58435 22.59355 22.63363 22.70854 22.71705 22.73061 22.75324 22.78498 22.81833 31.47510 31.48276 31.49735 41.51174 41.51403 41.53442 41.53860 41.54885 41.58606 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 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.260065 -0.260528 -0.338257 -0.335472 -0.294108 -0.294457 -0.453937 -0.146261 -0.144592 0.036764 0.151743 0.215075 0.261788 0.207480 0.334368 -0.012632 -0.382949 -0.369313 -0.476310 -0.514926 0.386096 0.391782 -0.417860 -0.442541 0.318639 0.318318 -0.610033 -0.617810 -0.609264 -0.616786 0.338797 0.284095 0.265161 0.332740 0.315858 0.248921 0.253705 0.227139 0.279358 0.226920 0.226237 0.226454 0.278449 0.279648 0.229102 0.228991 0.228582 0.277914 0.227976 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 28 29 30 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.260065 -0.260528 -0.338257 -0.335472 -0.294108 -0.294457 -0.115141 -0.146261 -0.144592 0.036764 0.151743 0.215075 0.261788 0.207480 0.334368 -0.012632 -0.098854 -0.104152 -0.143570 -0.199068 0.386096 0.391782 -0.168939 -0.188836 0.318639 0.318318 0.123384 0.113330 0.128477 0.117687 0.00000 4.67871170e-01 -1.55927780e+00 3.23424408e-02 5.79655693e+02 -3.37983999e+01 2.83247669e+02 -2.83393537e-01 3.28862243e-01 1.23191177e+02 -4.8040 -4.0892 -0.0011 0.0012 0.0016 3.2779 8.7019 18.4146 20.4080 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 4.1088 18.1275 20.3734 32.7697 42.6188 59.9872 64.9401 85.5627 86.1909 100.0216 110.7429 114.2197 117.9178 119.2941 128.5534 136.4238 141.7562 158.4271 205.6442 223.0587 228.6993 247.9686 253.4614 267.8964 278.2710 309.5830 338.1907 338.5272 364.7133 368.2490 380.0703 402.1391 404.6734 427.5655 440.9363 442.1717 465.1299 472.2144 541.3647 562.1143 599.3181 600.3099 602.9158 611.7436 624.3015 632.6721 651.7857 673.6852 673.7479 674.4545 686.8854 698.9070 738.1837 748.1905 748.7351 770.6891 776.3317 796.0370 808.6821 825.1835 836.6185 872.2257 901.0172 903.4166 914.9717 941.5223 962.7082 967.4690 989.6941 995.0005 1024.2590 1046.4304 1057.9733 1058.2610 1075.7993 1098.5056 1099.0494 1119.4079 1123.9150 1128.6708 1132.2622 1145.8244 1149.8260 1150.2030 1179.0228 1217.5173 1244.3728 1245.6694 1257.4044 1264.8802 1275.0849 1326.1400 1358.1404 1368.1953 1370.0989 1393.4799 1395.9358 1413.1332 1422.5583 1424.0047 1429.0383 1435.0262 1435.7276 1449.0166 1471.9755 1471.9864 1476.5707 1477.4298 1479.2238 1487.4183 1488.0894 1491.6046 1498.3942 1498.8792 1556.3340 1589.2969 1595.4215 1626.7916 1632.5231 1651.9515 1662.3904 1665.8800 2968.5745 2971.7186 2974.3089 2977.1801 3039.1526 3042.7657 3046.2598 3050.6777 3127.5736 3129.0772 3156.0372 3157.2315 3159.1804 3163.5347 3181.7245 3184.9837 3185.0627 3215.8881 3515.7919 3.8878 5.4082 4.5144 5.1211 5.2899 2.1455 1.7948 1.2123 4.1812 4.1921 4.0680 2.2185 1.4800 1.7335 2.1126 5.7068 5.5748 6.0733 6.1473 5.9954 5.9085 2.8166 2.9576 5.7971 5.9970 5.9460 5.2504 6.7723 5.8801 4.3250 3.7608 6.3659 4.0375 3.6523 3.1751 5.5427 3.5311 5.8284 9.1020 7.6547 6.2824 6.3435 3.5655 4.2912 6.7481 4.0188 7.1937 7.0374 11.7429 11.1679 7.4253 2.2410 2.5943 4.1633 8.2121 8.5605 5.2555 7.9600 6.9181 1.4999 1.4882 5.5928 1.3692 1.4432 5.5614 4.4300 1.3356 1.3310 4.0585 2.8530 3.5716 7.5254 1.3735 1.3854 2.3091 1.2180 1.2187 2.7771 1.5420 2.1572 1.7467 1.6603 1.3685 1.3691 2.6994 7.0462 5.4859 3.9949 1.8190 1.6267 3.3800 3.4448 2.3671 3.1133 3.1043 3.6320 5.6780 7.1281 1.1611 1.1686 3.1580 1.2245 1.3682 3.1947 1.0491 1.0481 1.0428 1.0423 4.0951 1.0441 1.0439 3.8786 1.1870 1.1840 7.9242 7.0114 7.9976 7.9967 8.5358 6.6452 8.0914 8.0888 1.0378 1.0378 1.0375 1.0373 1.1015 1.1015 1.1019 1.1020 1.0972 1.0975 1.0947 1.0949 1.0886 1.0887 1.0971 1.0976 1.0933 1.0937 1.0768 0.0000 0.0010 0.0011 0.0032 0.0057 0.0045 0.0045 0.0052 0.0183 0.0247 0.0294 0.0171 0.0121 0.0145 0.0206 0.0626 0.0660 0.0898 0.1532 0.1758 0.1821 0.1020 0.1119 0.2451 0.2736 0.3358 0.3538 0.4573 0.4608 0.3456 0.3201 0.6065 0.3896 0.3934 0.3637 0.6385 0.4501 0.7657 1.5717 1.4250 1.3295 1.3469 0.7636 0.9462 1.5496 0.9478 1.8006 1.8818 3.1407 2.9931 2.0641 0.6450 0.8329 1.3731 2.7124 2.9957 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16.5118 8.7066 30.2537 53.2047 45.8771 40.3115 30.1689 37.1385 64.3306 52.1179 10.8627 0.1572 0.4600 13.1069 73.2307 19.2810 144.2116 35.4645 14.3203 204.5907 0.0072 0.0094 2423.5733 69.5663 130.1416 43.8533 65.2728 0.0247 0.0040 29.7579 245.7031 27.6402 60.4388 119.1204 90.9689 69.8618 112.8885 4.1481 577.7142 28.6890 75.7282 73.9169 8.4605 22.1611 36.8071 17.8385 60.0295 9.8101 6.0008 7.7918 29.2946 0.1858 0.0626 273.4057 37.0380 41.4222 13.0317 33.8530 26.2321 30.3765 41.8399 49.9719 184.0661 15.1009 388.2163 382.9846 380.7104 30.8926 30.9090 185.1047 155.5646 46.4462 43.9254 28.4859 27.0443 1.7849 1.7042 3.2916 3.2056 2.4366 6.3397 7.6817 5.2440 14.4062 21.8621 41.7689 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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