Gaussian 09 GINC-KIMIK2021 CBGUSER 000061335 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9735.inp" -scrdir="/scratch/" chk=000061335.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 000061335 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 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 16 43 3 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 12 36 37 38 14 39 15 40 14 15 41 42 17 18 19 44 20 45 21 46 21 47 48 1.4106 1.4082 1.0161 1.5318 1.53 1.0968 1.0971 1.5317 1.0975 1.0976 1.5303 1.0966 1.0966 1.5307 1.0974 1.0978 1.5286 1.0968 1.0969 1.508 1.0976 1.0974 1.5204 1.0962 1.0962 1.3865 1.3867 1.0947 1.0945 1.0947 1.3949 1.0862 1.3949 1.0864 1.3949 1.3948 1.0866 1.087 1.3959 1.396 1.395 1.087 1.3949 1.0865 1.3948 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 16 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 11 8 8 8 36 36 37 9 9 14 9 9 15 1 1 14 11 11 13 12 12 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 43 43 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 12 12 36 37 38 37 38 38 14 39 39 15 40 40 14 15 15 13 41 41 13 42 42 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 132.6245 113.6429 113.7326 113.5011 109.1017 108.6161 109.5063 109.1572 106.7336 115.8354 108.407 108.7372 108.7968 108.3448 106.3133 111.2151 109.6051 109.389 109.4546 109.9059 107.1829 113.4023 109.0523 108.5409 109.7146 109.5786 106.3003 111.3435 109.675 109.4858 109.6065 109.5061 107.1285 111.5534 110.0562 110.0174 109.4492 109.8368 105.7635 111.499 109.8425 109.88 109.2338 109.0637 107.2194 119.3942 119.4072 121.1986 110.9902 110.2637 111.0094 108.0819 108.304 108.0855 119.3931 121.1243 119.4823 119.4005 121.1363 119.4631 120.0133 119.9891 119.9976 120.0099 118.3846 121.5921 120.0003 119.316 120.6837 120.0643 120.0891 119.8466 120.0781 120.6341 119.2878 120.0758 121.5466 118.3635 119.9925 120.0031 120.0044 120.0002 120.0193 119.9798 120.0069 119.9894 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 16 16 43 43 13 13 43 43 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 32 32 33 33 6 6 6 34 34 34 35 35 35 7 7 12 12 7 7 11 11 9 9 39 39 9 9 40 40 1 1 15 15 1 1 14 14 1 1 18 18 1 1 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 13 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 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 21 21 21 21 14 15 14 15 17 18 17 18 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 12 11 12 11 12 36 37 38 36 37 38 36 37 38 14 39 14 39 15 40 15 40 13 41 13 41 13 42 13 42 11 41 11 41 12 42 12 42 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 30.0479 -149.9113 -149.9918 30.049 -150.0478 29.9076 29.992 -150.0526 176.4508 -60.9725 54.2091 -61.1429 61.4339 176.6154 54.8448 177.4215 -67.3969 -176.3403 -55.174 62.0721 61.4777 -177.3561 -60.11 -55.0369 66.1294 -176.6245 177.6331 -59.7965 55.6089 55.2624 177.8329 -66.7618 -59.9174 62.653 178.0584 -178.6578 59.854 -57.4234 60.0878 -61.4004 -178.6777 -57.372 -178.8603 63.8624 -176.2385 -54.5488 61.6064 61.5584 -176.752 -60.5967 -54.794 66.8956 -176.9491 178.5935 -60.1719 57.5479 -59.8784 61.3563 179.0761 57.371 178.6056 -63.6746 -90.0075 90.0002 147.9522 -32.0402 32.2515 -147.7408 60.1857 179.9223 -60.324 -61.4027 58.334 178.0876 -178.2937 -58.5571 61.1966 -179.9846 -0.1748 0.0075 179.8174 179.9903 -0.1444 -0.0019 179.8634 -0.0074 178.6836 -179.8204 -1.1294 -0.0039 179.9047 -179.8715 0.0371 -179.9575 1.3945 0.0017 -178.6463 179.9632 0.0558 0.004 -179.9034 179.9584 0.0251 0.003 -179.9303 -179.9571 1.4322 -0.0016 -178.6124 -0.0015 179.996 179.9327 -0.0698 -0.0012 -179.6875 178.6534 -1.0329 -0.0014 179.9273 -179.9989 -0.0702 0.0027 -179.9259 179.6891 -0.2395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 11873 LenP2D= 36681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.12D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00340 0.00351 0.00364 0.00370 0.00390 0.00493 0.00529 0.01227 0.01503 0.01572 0.01603 0.01986 0.02070 0.02120 0.02151 0.02154 0.02155 0.02156 0.02157 0.02160 0.02161 0.02174 0.02190 0.02210 0.02230 0.02240 0.02387 0.02702 0.03448 0.03454 0.03467 0.03498 0.03544 0.03792 0.04268 0.04746 0.04807 0.04812 0.04817 0.04826 0.04874 0.05507 0.05542 0.05614 0.08397 0.08446 0.08448 0.08467 0.08471 0.08489 0.09522 0.12258 0.12287 0.12291 0.12298 0.12332 0.12349 0.12963 0.15238 0.15947 0.15985 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16081 0.16273 0.20907 0.21886 0.21903 0.21908 0.21919 0.21978 0.21985 0.22014 0.22173 0.22663 0.22859 0.23093 0.23567 0.24512 0.25048 0.25370 0.29151 0.29271 0.29367 0.29423 0.29532 0.29932 0.30683 0.31246 0.32516 0.33904 0.33937 0.33950 0.33963 0.33971 0.33995 0.34014 0.34034 0.34043 0.34048 0.34078 0.34092 0.34114 0.34231 0.34274 0.34300 0.35015 0.35165 0.35175 0.35216 0.35230 0.35247 0.35263 0.35283 0.35662 0.37130 0.42125 0.42244 0.42368 0.43132 0.44094 0.44726 0.45357 0.46271 0.46289 0.46411 0.46515 0.46728 0.47442 0.48282 0.51464 RFO step: Lambda=-2.96067204D-08. 1 2 3 0.00161478 0.00000149 0.00000000 0.00000082 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.67597 2.66922 1.93005 2.92026 2.92080 2.09781 2.09792 2.91884 2.09877 2.09858 2.92035 2.09823 2.09837 2.93778 2.09569 2.09573 2.92138 2.09825 2.09817 2.87376 2.09471 2.09431 2.91794 2.09636 2.09647 2.67982 2.68162 2.09099 2.08950 2.09101 2.66470 2.07397 2.66139 2.07365 2.68794 2.69032 2.06645 2.07445 2.69398 2.69142 2.66225 2.07443 2.66609 2.06600 2.67432 2.07122 2.67262 2.07165 2.06897 2.26078 2.01069 2.01170 1.97734 1.90729 1.90730 1.90723 1.90713 1.85346 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-0.00013 -0.00018 -0.00017 -0.00015 -0.00012 -0.00011 -0.00010 0.00002 0.00005 0.00006 0.00010 -0.00002 0.00009 -0.00006 0.00005 -0.00001 0.00009 -0.00004 0.00006 0.00000 -0.00007 -0.00010 -0.00018 -0.00006 -0.00017 -0.00005 -0.00016 0.00007 0.00015 0.00005 0.00012 0.00009 0.00016 0.00016 0.00022 -0.00002 -0.00019 -0.00010 -0.00026 -0.00012 -0.00004 -0.00019 -0.00010 0.00000 -0.00007 0.00016 0.00009 0.00003 0.00000 -0.00006 -0.00009 0.00003 0.00006 0.00011 0.00013 2.67599 2.66925 1.93003 2.92027 2.92076 2.09781 2.09791 2.91883 2.09874 2.09856 2.92027 2.09824 2.09838 2.93788 2.09566 2.09573 2.92134 2.09826 2.09817 2.87362 2.09473 2.09427 2.91789 2.09636 2.09647 2.67987 2.68162 2.09099 2.08948 2.09100 2.66463 2.07397 2.66138 2.07366 2.68795 2.69028 2.06647 2.07444 2.69392 2.69145 2.66228 2.07442 2.66603 2.06601 2.67428 2.07121 2.67265 2.07165 2.06896 2.26055 2.01082 2.01181 1.97738 1.90731 1.90722 1.90728 1.90711 1.85345 1.97710 1.90709 1.90752 1.90819 1.90676 1.85309 1.97942 1.90636 1.90699 1.90688 1.90641 1.85357 1.97040 1.91488 1.91503 1.90262 1.90341 1.85379 1.97807 1.90828 1.90846 1.90576 1.90568 1.85344 1.97127 1.89301 1.89362 1.92221 1.91918 1.86096 1.97295 1.90477 1.90490 1.91187 1.91163 1.85391 2.11823 2.11740 2.04716 1.93707 1.94697 1.93697 1.88124 1.87760 1.88118 2.13014 2.07985 2.07300 2.12012 2.08389 2.07916 2.15113 2.06627 2.06440 2.09695 2.08887 2.09646 2.10738 2.09221 2.08359 2.06223 2.14973 2.07026 2.10678 2.08362 2.09275 2.09572 2.09694 2.08982 2.10442 2.08310 2.09562 2.11484 2.07622 2.09203 2.07423 2.10416 2.10479 0.44617 -2.75298 -2.69997 0.38407 -2.80996 0.37982 0.33618 -2.75723 3.13037 -1.02088 0.99997 -1.02170 1.11023 3.13108 0.99954 3.13147 -1.13087 3.13664 -1.01525 1.00548 1.00551 3.13681 -1.12565 -1.01565 1.11565 3.13637 3.13155 -1.02578 1.00459 1.00024 3.12609 -1.12673 -1.02080 1.10505 3.13542 3.13828 1.00794 -1.01454 1.00727 -1.12307 3.13764 -1.01342 3.13942 1.11695 3.12905 -1.01833 0.99667 0.99630 3.13211 -1.13607 -1.02065 1.11516 3.13016 3.14047 -1.01056 1.00853 -1.01097 1.12119 3.14028 1.00855 3.14071 -1.12339 -1.60700 1.50383 2.55681 -0.61555 0.51099 -2.66137 1.04518 -3.13981 -1.04175 -1.08300 1.01520 3.11325 -3.10984 -1.01164 1.08641 3.10633 -0.05665 -0.00569 3.11452 -3.09364 0.04204 0.01839 -3.12912 -0.01207 3.08390 -3.13236 -0.03639 -0.01345 3.12409 3.13404 -0.01161 3.10118 0.00541 0.01708 -3.07869 -3.09159 0.05404 -0.00465 3.14098 -3.09953 0.05109 -0.00389 -3.13644 3.10665 0.00567 0.01345 -3.08753 -0.01023 3.14122 3.12228 -0.00946 -0.00918 -3.13546 3.09196 -0.03432 0.01456 -3.13270 -3.13696 -0.00104 -0.00489 -3.14081 3.12125 -0.01466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.007549 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.692680e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 13 16 43 3 4 22 23 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 12 36 37 38 14 39 15 40 14 15 41 42 17 18 19 44 20 45 21 46 21 47 48 1.4161 1.4125 1.0213 1.5453 1.5456 1.1101 1.1102 1.5446 1.1106 1.1105 1.5454 1.1103 1.1104 1.5546 1.109 1.109 1.5459 1.1103 1.1103 1.5207 1.1085 1.1083 1.5441 1.1093 1.1094 1.4181 1.4191 1.1065 1.1057 1.1065 1.4101 1.0975 1.4083 1.0973 1.4224 1.4237 1.0935 1.0978 1.4256 1.4242 1.4088 1.0977 1.4108 1.0933 1.4152 1.096 1.4143 1.0963 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 16 3 3 3 4 4 22 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 11 8 8 8 36 36 37 9 9 14 9 9 15 1 1 14 11 11 13 12 12 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 43 43 4 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 12 12 36 37 38 37 38 38 14 39 39 15 40 40 14 15 15 13 41 41 13 42 42 17 18 18 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 129.5333 115.2042 115.2621 113.2935 109.2797 109.2801 109.276 109.2706 106.1952 113.2802 109.2671 109.2944 109.3291 109.2515 106.1723 113.4101 109.2263 109.2625 109.2578 109.2262 106.2058 112.8966 109.7127 109.7248 109.0151 109.0563 106.2114 113.3339 109.3354 109.3449 109.1932 109.1864 106.1988 112.9475 108.4668 108.5011 110.1268 109.9563 106.6259 113.0404 109.1359 109.1421 109.5407 109.5281 106.2244 121.3635 121.3201 117.2943 110.9863 111.552 110.9791 107.7871 107.58 107.7841 122.0481 119.1736 118.7673 121.474 119.398 119.1271 123.259 118.3816 118.2802 120.1467 119.6759 120.1253 120.7442 119.8726 119.3828 118.1508 123.1788 118.6143 120.7106 119.3838 119.9036 120.0772 120.1519 119.7299 120.5757 119.3534 120.0686 121.1717 118.9552 119.8672 118.8427 120.5565 120.6 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 16 16 43 43 13 13 43 43 4 4 4 22 22 22 23 23 23 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 32 32 33 33 6 6 6 34 34 34 35 35 35 7 7 12 12 7 7 11 11 9 9 39 39 9 9 40 40 1 1 15 15 1 1 14 14 1 1 18 18 1 1 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 13 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 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 21 21 21 14 15 14 15 17 18 17 18 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 12 11 12 11 12 36 37 38 36 37 38 36 37 38 14 39 14 39 15 40 15 40 13 41 13 41 13 42 13 42 11 41 11 41 12 42 12 42 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 25.516 -157.7807 -154.7465 21.9569 -161.0258 21.7392 19.2368 -157.9982 179.3282 -58.5239 57.2602 -58.5738 63.574 179.3582 57.2369 179.3847 -64.8311 179.7324 -58.1524 57.6314 57.6323 179.7475 -64.4686 -58.171 63.9442 179.728 179.3945 -58.8005 57.5278 57.2812 179.0863 -64.5854 -58.5136 63.2915 179.6198 179.8276 57.7679 -58.1146 57.7299 -64.3297 179.7878 -58.0512 179.8891 64.0066 179.2963 -58.3361 57.1212 57.0989 179.4665 -65.0762 -58.4613 63.9063 179.3637 179.9125 -57.9262 57.7629 -57.9486 64.2127 179.9019 57.7663 179.9276 -64.3832 -91.8867 86.3529 146.6795 -35.0809 29.4685 -152.2918 59.8935 -179.8893 -59.6806 -62.0408 58.1764 178.3851 -178.1734 -57.9562 62.2525 177.9782 -3.2489 -0.3296 178.4433 -177.2513 2.4035 1.0573 -179.288 -0.6908 176.6892 -179.4685 -2.0885 -0.7709 179.001 179.5734 -0.6547 177.6878 0.3197 0.9813 -176.3868 -177.1393 3.0877 -0.2694 179.9576 -177.5955 2.9183 -0.2316 -179.7178 177.9991 0.3357 0.7762 -176.8872 -0.5791 179.9805 178.9045 -0.5359 -0.5261 -179.6448 177.1472 -1.9716 0.8328 -179.4907 -179.7308 -0.0544 -0.2823 -179.9586 178.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.880506 0.000000 7.920996 1.531827 0.000000 10.337337 1.530047 2.560619 0.000000 6.413975 2.595674 1.531689 3.952671 0.000000 11.336527 2.525340 3.907607 1.530273 5.117968 0.000000 5.691676 3.952835 2.559589 5.119117 1.530685 6.438885 0.000000 12.762925 3.885005 5.086091 2.526085 6.439656 1.528607 7.644560 0.000000 4.183632 5.106011 3.889797 6.423898 2.512611 7.629991 1.508044 8.933411 0.000000 13.813566 5.045148 6.393761 3.879210 7.638186 2.520272 8.942399 1.520405 10.150248 0.000000 3.705542 5.839994 4.708918 7.168919 3.324754 8.308976 2.499833 9.633208 1.386521 10.807384 0.000000 3.705211 5.776438 4.661642 7.115866 3.324984 8.271784 2.500146 9.591755 1.386696 10.769146 2.416048 0.000000 1.410617 7.560076 6.540542 8.990848 5.048421 10.045222 4.281059 11.444241 2.773015 12.542312 2.416099 2.415911 0.000000 2.429787 7.051066 6.004808 8.442378 4.546958 9.512596 3.781578 10.886332 2.401364 12.003389 1.394874 2.789594 1.394858 0.000000 2.429417 6.998525 5.967842 8.397383 4.547168 9.480116 3.781880 10.849659 2.401610 11.968950 2.789838 1.394880 1.394771 2.415860 0.000000 1.408198 9.703429 8.843034 11.184302 7.319104 12.094914 6.725478 13.551712 5.240601 14.532217 4.497566 4.955582 2.581326 3.121114 3.751163 0.000000 2.429232 11.071405 10.165100 12.542114 8.649280 13.477971 7.956858 14.927282 6.464615 15.921942 5.704255 6.124911 3.753719 4.310545 4.853562 1.395921 0.000000 2.429574 9.316726 8.619425 10.809835 7.109617 11.595038 6.765562 13.075462 5.375874 13.963327 4.498669 5.313076 3.121968 3.252725 4.309361 1.395965 2.415973 0.000000 3.705161 11.982966 11.158183 13.462067 9.642999 14.322241 9.049299 15.787747 7.584255 16.719963 6.695919 7.355654 4.958062 5.314432 6.124810 2.417989 1.395035 2.789829 0.000000 3.705245 10.383364 9.770756 11.864748 8.289860 12.566341 8.021768 14.049688 6.680399 14.866750 5.703786 6.694618 4.498590 4.499029 5.703084 2.417880 2.789734 1.394897 2.415984 0.000000 4.200091 11.670772 10.980471 13.151310 9.483682 13.901475 9.077745 15.379639 7.677021 16.226781 6.695567 7.599655 5.258720 5.391826 6.480368 2.791893 2.415993 2.415970 1.394818 1.394822 0.000000 8.784078 1.096811 2.156181 2.159806 2.853094 2.774558 4.252497 4.179639 5.237117 5.174344 6.093445 5.662103 7.515565 7.191825 6.830227 9.634746 11.009816 9.267128 11.941732 10.356932 11.645868 0.000000 8.784751 1.097147 2.150170 2.155583 2.798420 2.717924 4.238495 4.154023 5.229068 5.137323 5.728050 6.020110 7.514174 6.887308 7.132028 9.467944 10.847309 8.937511 11.656882 9.904322 11.229217 1.760589 0.000000 8.211687 2.147722 1.097498 2.797836 2.152643 4.221941 2.757893 5.232160 4.141029 6.602917 5.174265 4.694283 6.823999 6.445717 6.067242 9.255949 10.542432 9.175709 11.622239 10.398286 11.556960 2.476277 3.048848 0.000000 8.288206 2.152061 1.097589 2.750636 2.146862 4.156224 2.786992 5.163445 4.195386 6.535981 4.808385 5.182513 6.896103 6.177768 6.473246 9.162210 10.450888 8.926946 11.410153 10.032859 11.220816 3.055794 2.514822 1.756681 0.000000 10.578016 2.160929 2.770804 1.096626 4.201079 2.159205 5.202026 2.763992 6.574891 4.180309 7.193795 7.429866 9.210478 8.523770 8.723922 11.394623 12.729706 11.014723 13.626583 12.039913 13.309274 3.065393 2.524588 3.104955 2.506451 0.000000 10.604539 2.158166 2.820814 1.096625 4.269767 2.164960 5.265096 2.749323 6.622936 4.158839 7.525755 7.180619 9.242270 8.804361 8.511267 11.554903 12.892368 11.296541 13.890316 12.423219 13.674723 2.486396 3.060351 2.612231 3.107360 1.765139 0.000000 6.309949 2.842295 2.155892 4.238679 1.097440 5.229807 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2.582833 5.164679 1.554608 6.514333 0.000000 12.966463 3.966915 5.164622 2.582760 6.510861 1.545927 7.747422 0.000000 4.291500 5.144490 3.940128 6.487621 2.563769 7.728070 1.520728 9.055908 0.000000 14.044461 5.160967 6.507281 3.961796 7.741750 2.577336 9.075588 1.544107 10.305385 0.000000 3.771742 5.917831 4.798620 7.269287 3.440580 8.458687 2.562893 9.799174 1.418098 11.012853 0.000000 3.736766 5.862240 4.772456 7.235445 3.391693 8.403735 2.563173 9.761281 1.419053 10.958733 2.422867 0.000000 1.416062 7.668145 6.680218 9.127399 5.176098 10.207604 4.397215 11.634800 2.877108 12.758028 2.454831 2.461741 0.000000 2.497542 7.139210 6.112789 8.552458 4.671626 9.667910 3.868523 11.058838 2.474174 12.212792 1.410099 2.817839 1.422396 0.000000 2.438971 7.082529 6.083894 8.514516 4.625381 9.609148 3.862644 11.015686 2.466587 12.153283 2.805364 1.408347 1.423654 2.443118 0.000000 1.412488 9.849395 9.000510 11.346518 7.478267 12.307839 6.834280 13.779503 5.336593 14.801813 4.534037 4.994427 2.558647 3.137384 3.772695 0.000000 2.434642 11.247314 10.370050 12.743017 8.849345 13.714655 8.132119 15.186606 6.620277 16.211116 5.849923 6.169139 3.779934 4.446855 4.861088 1.425595 0.000000 2.495078 9.538928 8.821577 11.031402 7.330086 11.900225 6.884347 13.377925 5.487307 14.331038 4.483578 5.432529 3.124654 3.185984 4.424471 1.424237 2.450616 0.000000 3.733200 12.220100 11.411858 13.719597 9.897468 14.631813 9.257075 16.113326 7.769351 17.086528 6.862833 7.435269 4.999976 5.457022 6.165240 2.463416 1.408803 2.827431 0.000000 3.769336 10.678642 10.033359 12.156269 8.573675 12.958075 8.186991 14.432601 6.832966 15.326792 5.745243 6.839064 4.524707 4.490041 5.828290 2.456208 2.814250 1.410834 2.435986 0.000000 4.267711 11.974679 11.272690 13.462705 9.788274 14.294775 9.293817 15.774623 7.874090 16.685002 6.830049 7.737765 5.315170 5.486851 6.586982 2.856766 2.452713 2.460943 1.415189 1.414288 0.000000 8.900999 1.110114 2.180196 2.180401 2.814761 2.810558 4.258691 4.254812 5.272446 5.277282 6.170867 5.736839 7.619223 7.282854 6.904293 9.791828 11.166911 9.544139 12.168823 10.709694 11.974980 0.000000 8.884935 1.110171 2.180243 2.180373 2.804329 2.814704 4.258179 4.255737 5.260744 5.280989 5.797059 6.084322 7.593341 6.956080 7.187888 9.592615 11.011410 9.130020 11.885742 10.178498 11.520095 1.775472 0.000000 8.411660 2.180407 1.110619 2.815287 2.180552 4.255072 2.803978 5.286719 4.226419 6.688941 5.290862 4.862301 7.018968 6.593592 6.245401 9.458879 10.781324 9.430596 11.905093 10.703949 11.883098 2.531836 3.096031 0.000000 8.410009 2.180688 1.110521 2.805786 2.179473 4.251715 2.812458 5.277401 4.224311 6.684046 4.862939 5.280562 7.005735 6.245109 6.571652 9.268463 10.635957 9.027729 11.631723 10.188997 11.441003 3.096138 2.540783 1.775888 0.000000 10.741988 2.179921 2.811689 1.110337 4.248838 2.180120 5.281979 2.809806 6.660718 4.250154 7.306484 7.577595 9.362702 8.641238 8.865705 11.552698 12.952958 11.187989 13.894626 12.275168 13.594413 3.095551 2.533746 3.143945 2.578012 0.000000 10.753958 2.180446 2.808210 1.110411 4.253739 2.179765 5.278705 2.811852 6.667221 4.250390 7.604146 7.299133 9.382078 8.904571 8.635531 11.717774 13.084425 11.528156 14.136925 12.719178 13.981849 2.537947 3.095948 2.584490 3.122272 1.775966 0.000000 6.389522 2.822673 2.184296 4.259808 1.108991 5.295394 2.184060 6.699408 2.785605 7.833171 3.220487 3.764150 5.063758 4.381545 4.787197 7.136176 8.546489 6.789442 9.480468 7.941841 9.225829 3.156259 2.590256 3.098906 2.534868 4.443405 4.794730 0.000000 6.393782 2.812949 2.184470 4.260387 1.109014 5.288408 2.184613 6.699490 2.796844 7.827679 3.841373 3.157577 5.085119 4.868790 4.332722 7.382119 8.727832 7.314361 9.813792 8.589367 9.766654 2.591006 3.123846 2.545014 3.098275 4.790894 4.460874 1.773837 0.000000 11.423171 2.812582 4.256217 2.181134 5.281626 1.110346 6.697578 2.179766 7.808401 2.804263 8.377560 8.561689 10.153290 9.535989 9.688365 12.104873 13.523407 11.576559 14.355273 12.550610 13.917697 3.131628 2.587031 4.791515 4.451278 2.537684 3.096189 5.177236 5.460632 0.000000 11.437732 2.815421 4.255382 2.181223 5.288018 1.110301 6.696829 2.179645 7.816365 2.802707 8.640895 8.318969 10.174267 9.778094 9.481241 12.265980 13.652841 11.909221 14.593500 12.988881 14.300043 2.585655 3.142753 4.445324 4.787752 3.096458 2.535170 5.484577 5.176620 1.775804 0.000000 6.281515 4.238967 2.800503 5.270064 2.176512 6.675897 1.108471 7.812817 2.168272 9.187977 3.409757 2.730633 4.903743 4.601827 4.115970 7.433878 8.657877 7.653796 9.865778 9.000860 10.031277 4.426563 4.776027 2.563764 3.133715 5.456117 5.148252 3.090125 2.525410 7.031935 6.797255 0.000000 6.292880 4.239396 2.791373 5.259820 2.176807 6.673654 1.108262 7.802774 2.165941 9.184147 2.703526 3.426751 4.896903 4.096859 4.606671 7.205433 8.490700 7.169157 9.549839 8.400124 9.520753 4.776814 4.441193 3.104059 2.563163 5.141158 5.429328 2.533220 3.090650 6.807609 7.029068 1.777621 0.000000 13.170381 4.251058 5.280395 2.809173 6.684660 2.178282 7.823007 1.109348 9.177204 2.181927 9.822941 10.014117 11.816290 11.123564 11.285650 13.945351 15.358784 13.502670 16.258003 14.528051 15.882373 4.785543 4.443041 5.466813 5.157203 2.579215 3.134327 6.813599 7.045287 2.532920 3.093427 7.936981 7.720314 0.000000 13.182180 4.252121 5.278352 2.808015 6.688624 2.178404 7.820953 1.109404 9.182771 2.181806 10.047194 9.806451 11.833392 11.330673 11.107511 14.084623 15.472072 13.788192 16.467965 14.907590 16.217745 4.447261 4.787335 5.164607 5.448471 3.128666 2.580125 7.048972 6.826826 3.093635 2.534079 7.728365 7.914564 1.774585 0.000000 14.014173 5.320657 6.727113 4.285978 7.862243 2.845339 9.248088 2.198284 10.407694 1.106507 10.992672 11.122968 12.758455 12.151590 12.259606 14.677873 16.094092 14.107541 16.894639 15.027549 16.406950 5.497656 5.206531 7.078660 6.848849 4.475155 4.816113 7.796648 7.988062 2.619537 3.166122 9.488336 9.320056 2.547610 3.108327 0.000000 15.053619 6.100701 7.361580 4.781425 8.671626 3.540791 9.943866 2.204824 11.228353 1.105718 11.946669 11.902407 13.747806 13.179851 13.129702 15.827632 17.238332 15.365853 18.124147 16.365662 17.726387 6.267272 6.270015 7.467788 7.460447 4.938223 4.938686 8.800930 8.798825 3.821112 3.819027 10.005179 9.997341 2.530878 2.529324 1.787308 0.000000 14.022763 5.319466 6.723801 4.283850 7.863542 2.843573 9.244505 2.198198 10.410528 1.106514 11.192591 10.932968 12.771936 12.340295 12.092385 14.808418 16.200238 14.380018 17.095293 15.394256 16.731025 5.201561 5.502761 6.845087 7.070768 4.813992 4.472154 8.002154 7.792512 3.165808 2.615909 9.311804 9.480991 3.108376 2.548729 1.785592 1.787281 0.000000 4.656396 5.797641 4.691102 7.050185 3.537542 8.248219 2.766300 9.527298 2.175505 10.754669 1.097499 3.421164 3.441135 2.163894 3.902710 5.218223 6.520495 4.953055 7.401745 6.069222 7.216841 6.234078 5.572934 5.304278 4.520611 6.931906 7.471309 3.143160 4.197639 8.095468 8.564068 3.728033 2.489612 9.436239 9.839756 10.678610 11.655792 11.036971 0.000000 4.603680 5.691491 4.641921 6.984823 3.449177 8.142435 2.769934 9.453894 2.178667 10.650414 3.422444 1.097330 3.448462 3.915071 2.166112 5.919784 7.025120 6.427334 8.329694 7.835099 8.699028 5.436148 6.090778 4.511963 5.293537 7.432969 6.904140 4.078672 3.003359 8.427466 7.967538 2.544122 3.763720 9.786605 9.392603 10.911705 11.570300 10.555377 4.335558 0.000000 2.758149 7.863601 6.877915 9.251519 5.491329 10.337233 4.732886 11.715699 3.455305 12.847277 2.170485 3.910145 2.186391 1.093520 3.439939 2.900793 4.135072 2.673977 4.936431 3.796279 4.808290 8.084513 7.569269 7.441804 6.892706 9.255265 9.679510 5.053988 5.783178 10.117950 10.510241 5.532796 4.778407 11.714431 12.053697 12.714018 13.810443 13.026870 2.479942 5.007213 0.000000 2.651856 7.762171 6.832316 9.183185 5.417424 10.226585 4.736274 11.633839 3.455884 12.731979 3.903078 2.174524 2.182983 3.439440 1.097751 4.011902 4.883340 4.867955 6.231332 6.219871 6.817497 7.454967 7.930927 6.892373 7.418554 9.623941 9.234002 5.660780 4.954770 10.356017 9.997858 4.823048 5.560439 11.981217 11.672354 12.879845 13.712985 12.588771 5.000452 2.489265 4.351854 0.000000 1.021338 9.527854 8.572970 10.997773 7.073550 12.039254 6.281333 13.482831 4.784168 14.569180 4.497321 3.969930 2.068851 3.343557 2.581690 2.066292 2.568244 3.349778 3.961020 4.502384 4.762595 9.349465 9.500342 8.802150 8.977194 11.310430 11.182501 7.037014 6.815336 12.018782 11.901753 6.596735 6.841107 13.735066 13.631994 14.596560 15.573335 14.496453 5.453229 4.662280 3.708494 2.384465 0.000000 2.647011 11.650171 10.702927 13.131798 9.193429 14.154506 8.372042 15.611890 6.857137 16.676081 6.243778 6.243887 4.022950 4.890149 4.891308 2.184732 1.097743 3.445698 2.175261 3.911950 3.445174 11.531910 11.510593 11.010144 11.003033 13.371138 13.388123 9.014593 9.025945 14.041394 14.060916 8.769768 8.773558 15.809519 15.826033 16.624601 17.692116 16.637790 7.000536 6.999924 4.735069 4.732973 2.361688 0.000000 2.756575 8.532928 7.876844 10.019643 6.408394 10.858559 6.094065 12.334663 4.787130 13.272514 3.766653 4.896983 2.876535 2.652540 4.102476 2.188137 3.446382 1.093280 3.919831 2.171529 3.445276 8.563956 8.081147 8.546799 8.079577 10.170529 10.558180 5.794152 6.426049 10.508736 10.887960 6.941296 6.375781 12.452840 12.773749 13.031899 14.306823 13.338047 4.173161 5.905257 2.233872 4.708728 3.719682 4.356457 0.000000 4.601284 13.272893 12.440404 14.772816 10.923798 15.697387 10.235058 17.179267 8.735798 18.158515 7.862280 8.335302 5.928393 6.453525 7.026223 3.450752 2.167915 3.923432 1.096041 3.433534 2.181372 13.205424 12.960259 12.899214 12.664125 14.953489 15.165748 10.540370 10.822098 15.435472 15.644760 10.795764 10.528873 17.330289 17.516186 17.976956 19.196659 18.154598 8.413160 9.189582 5.943412 6.992234 4.652896 2.493366 5.015763 0.000000 4.655380 10.642091 10.104804 12.088972 8.704621 12.809098 8.458489 14.268999 7.210633 15.100106 6.062920 7.371520 5.206263 4.954973 6.494951 3.443016 3.910437 2.165597 3.432479 1.096269 2.178584 10.716975 10.040681 10.864199 10.214201 12.169784 12.734007 7.958278 8.772203 12.315439 12.877001 9.355927 8.611693 14.332558 14.817205 14.726647 16.135857 15.198822 6.233859 8.379893 4.199272 6.974322 5.461789 5.008159 2.483973 4.344870 0.000000 5.362458 12.863247 12.207382 14.340568 10.742279 15.128996 10.289607 16.604734 8.896869 17.475601 7.807083 8.807768 6.394449 6.494543 7.673743 3.951609 3.445964 3.452611 2.185603 2.185255 1.094849 12.880828 12.353173 12.858109 12.345968 14.448617 14.902357 10.125092 10.740980 14.699258 15.149205 11.059512 10.477387 16.693233 17.090069 17.148386 18.518064 17.534484 8.117869 9.775751 5.749733 7.902903 5.837173 4.350338 4.347477 2.520959 2.517598 0.000000 0.8155689 0.0637932 0.0608975 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= 239 239 239 239 239 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 11741 LenP2D= 36205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 238 238 238 238 238 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -831.443296318918 -831.601900507904 -0.158604188986 -831.874581426024 -0.272680918121 -831.858587414600 0.015994011424 -831.918108384687 -0.059520970087 -831.918846052801 -0.000737668114 -831.918903085476 -0.000057032674 -831.918937886795 -0.000034801319 -831.918950169438 -0.000012282644 -831.918949957982 0.000000211457 -831.918950500409 -0.000000542428 -831.918950534484 -0.000000034075 -831.918950550085 -0.000000015601 -831.918950550592 -0.000000000507 -831.918950550589 0.000000000004 -831.918950550609 -0.000000000020 -831.918950551 16 8.285782528106e+02 -4.816093500912e+03 1.712919560399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16387623e-01 -2.79576416e-01 -1.53733516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 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 1 1 1 1 1 1 1 1 -0.010356945 -0.017570468 -0.012986553 -0.006704811 -0.002646523 0.003227817 0.001218281 -0.002896708 0.002288166 -0.006600396 0.005747765 -0.004169458 0.009218769 0.003455645 -0.003236739 0.003293606 -0.009704157 0.004784033 -0.001017307 -0.002005872 0.000485650 -0.001234664 0.004827406 -0.003057092 0.034870094 -0.008683164 0.011007631 0.006763548 0.000770680 0.000693594 -0.012496243 0.007613175 0.003981051 -0.009940952 -0.004765514 -0.010251121 -0.022941032 0.017195285 -0.000141739 0.003654952 0.010383815 0.017431086 0.002695357 -0.009785630 -0.013755640 0.025353463 -0.011130477 0.003713322 -0.013639311 -0.009286985 -0.002033128 0.010001817 0.017246517 0.002643084 -0.007032319 -0.002864880 -0.002009763 0.004075417 0.005306220 0.001034137 -0.011937594 0.012869224 0.004213353 -0.000556025 0.001284542 -0.008227665 -0.001843950 0.008219636 0.001745407 0.001980745 -0.008329151 -0.002106158 0.002099476 -0.001399806 0.008394662 0.000973298 -0.001283036 0.007917972 0.003304516 -0.007055991 -0.002267673 -0.003558425 0.006261097 0.002568002 -0.003213946 0.000494168 -0.007100374 -0.002442559 0.006968053 0.002470406 -0.000905035 0.001412651 -0.007777179 0.004288692 -0.004896507 -0.003659691 0.002186203 0.001217562 0.006846340 0.000078148 -0.002075189 0.007838904 0.001070393 -0.007813372 -0.001778368 -0.001326320 0.007019638 0.001938000 0.008261540 0.001242909 0.000316693 -0.000218670 0.001404812 -0.007131746 0.003639914 0.001056200 0.005544054 0.004848639 -0.003567573 -0.002559283 -0.006648580 0.002336924 0.000708959 -0.004408428 -0.000893274 -0.005817914 -0.002658264 -0.004724765 -0.003027447 -0.000345167 -0.007102158 0.000004236 0.006057847 -0.002758641 -0.000999851 -0.006264893 -0.001824544 0.000451092 0.002680909 0.005957921 0.000320927 -0.004323789 0.004772537 0.001526002 0.034870094 0.007419500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.934314548277 -831.934358617027 -0.000044068750 -831.934358439990 0.000000177036 -831.934358760062 -0.000000320072 -831.934358787119 -0.000000027057 -831.934358793830 -0.000000006712 -831.934358793938 -0.000000000108 -831.934358793982 -0.000000000043 -831.934358794 8 8.273082684709e+02 -4.773363893773e+03 1.692250208617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353272. IVT= 230902 IEndB= 230902 NGot= 939524096 MDV= 327475505 LenX= 327475505 LenY= 327405368 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.024122 -9.948928 -9.946682 -9.903555 -9.902454 -9.902280 -9.901412 -9.901250 -9.900011 -9.898988 -9.898051 -9.898045 -9.895303 -9.891724 -9.886475 -9.884943 -9.884901 -9.883629 -9.882921 -9.882339 -9.876710 -0.867549 -0.775391 -0.758430 -0.727024 -0.710920 -0.690348 -0.674542 -0.671001 -0.666125 -0.646489 -0.616970 -0.578752 -0.562170 -0.550145 -0.537802 -0.527802 -0.513482 -0.509464 -0.505480 -0.478180 -0.473320 -0.437880 -0.425166 -0.414523 -0.411710 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2.603518 2.902825 2.713688 2.696589 2.593766 2.614921 2.725256 2.544997 2.536345 2.541635 2.573674 2.567151 2.594940 2.573021 2.640866 2.665109 2.668973 2.784292 2.744529 2.723709 2.759997 2.778001 2.957092 3.049231 3.703381 2.964329 57.409388 57.408632 57.417132 57.411368 57.410761 57.406632 57.413474 57.408378 57.410625 57.402884 57.391871 57.395687 57.386595 57.394917 57.378905 57.373540 57.378140 57.397998 57.381007 57.383010 80.069959 8.273082684709D+02 PT3521.800S Sat Jun 3 10:40:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N 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 H H H H H H H H -0.526898 -0.396601 -0.375000 -0.385672 -0.398440 -0.362848 -0.583807 -0.371327 0.546051 -0.703474 -0.438221 -0.422775 0.451349 -0.407532 -0.459958 0.457947 -0.453275 -0.396436 -0.206813 -0.223227 -0.263139 0.200713 0.195387 0.194436 0.194490 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0.80979 0.76518 0.97694 1.03764 1.12167 0.16315 0.26638 0.38557 1.17431 0.81421 0.72351 0.61968 0.86169 0.88850 0.90076 0.06106 0.15696 0.18416 1.17431 0.81422 0.72361 0.61878 0.86179 0.88932 0.90081 0.05438 0.15034 0.17681 1.17431 0.81422 0.72404 0.61713 0.86165 0.88911 0.90008 0.06110 0.15181 0.17803 1.17433 0.81419 0.72592 0.61723 0.85683 0.88499 0.90352 0.06425 0.15226 0.19239 1.17432 0.81424 0.72491 0.61163 0.86127 0.88833 0.89959 0.04900 0.15330 0.17662 1.17427 0.81415 0.72055 0.69267 0.86300 0.89599 0.91347 0.08375 0.18744 0.23076 1.17431 0.81428 0.72452 0.60687 0.85735 0.88935 0.90179 0.07219 0.14238 0.17339 1.17439 0.81398 0.75295 0.40146 0.89494 0.81240 0.87498 -0.13479 0.04521 -0.15574 1.17427 0.81436 0.72498 0.68412 0.89982 0.89227 0.90636 0.19803 0.18760 0.21464 1.17440 0.81400 0.75041 0.56671 0.90728 0.80751 0.89458 0.09627 0.21231 0.20666 1.17440 0.81403 0.75140 0.55019 0.90903 0.81840 0.88304 0.12243 0.23281 0.14492 1.17439 0.81413 0.76319 0.32883 0.81916 0.85018 0.90111 -0.07197 0.10111 -0.13056 1.17433 0.81408 0.74745 0.53901 0.91972 0.84013 0.87137 0.12188 0.23916 0.12652 1.17434 0.81409 0.74487 0.55661 0.90670 0.83657 0.88455 0.13728 0.21780 0.18324 1.17441 0.81414 0.76676 0.31158 0.89094 0.86570 0.80947 -0.14878 -0.10338 0.16047 1.17434 0.81413 0.74641 0.54631 0.89845 0.91408 0.81531 0.06592 0.20346 0.26954 1.17433 0.81413 0.74911 0.52957 0.94338 0.87723 0.81078 0.17590 0.06748 0.24417 1.17443 0.81416 0.75727 0.51203 0.93498 0.89527 0.77000 0.13089 -0.00578 0.21399 1.17443 0.81413 0.75608 0.52630 0.91563 0.91468 0.76941 -0.04091 0.14773 0.24076 1.17439 0.81422 0.75136 0.52628 0.91722 0.90266 0.79285 0.06494 0.09243 0.23127 0.51372 0.29277 0.51367 0.29259 0.51371 0.29501 0.51374 0.29429 0.51367 0.29688 0.51366 0.29712 0.51375 0.27674 0.51399 0.27824 0.51351 0.29842 0.51354 0.29852 0.51324 0.28260 0.51355 0.28160 0.51418 0.29101 0.51417 0.29125 0.51095 0.27920 0.51141 0.27367 0.51095 0.27933 0.51660 0.25278 0.51660 0.25281 0.51565 0.22205 0.51568 0.26216 0.49887 0.20736 0.51564 0.26188 0.51567 0.21989 0.51640 0.26084 0.51643 0.26137 0.51588 0.25723 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 N 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 H H H H H H H H -0.516594 -0.384834 -0.364358 -0.371484 -0.385897 -0.353198 -0.576063 -0.356427 0.520221 -0.696441 -0.430143 -0.400638 0.450432 -0.393642 -0.456048 0.458690 -0.447951 -0.386074 -0.197249 -0.218245 -0.267613 0.193514 0.193742 0.191282 0.191974 0.189455 0.189221 0.209509 0.207773 0.188064 0.187941 0.204155 0.204852 0.194810 0.194587 0.209850 0.214923 0.209716 0.230618 0.230584 0.262304 0.222157 0.293774 0.222474 0.264433 0.222758 0.222198 0.226886 0.00000 1.47176661e-01 -3.02304824e-01 -2.17848211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3741 -0.7684 -0.5537 1.0183 -121.9140 -125.1209 -127.5884 1.9438 4.6953 8.6071 2.9604 -0.2465 -2.7140 1.9438 4.6953 8.6071 -201.9309 -1.0977 -2.3839 -57.9842 -32.5472 -20.9102 -22.4900 -14.7010 -5.3496 -23.3732 -21327.3202 -1512.1750 -492.0246 -141.5287 206.4732 -161.1981 38.9541 52.5173 -6.7802 -3806.1735 -3828.9609 -340.8716 178.4832 7.5660 14.8935 0 -831.9343588 7.742E-9 1.605E-5 2.2010045,-0.1832422,-2.0177623,1.4451345,3.4908269,6.3991725 C01 [X(C20H27N1)] 0.1471767 -0.3023048 -0.2178482 @ 0.000029873 0.000020391 -0.000003965 0.000026169 -0.000004539 -0.000001480 -0.000006101 -0.000014031 0.000001631 0.000001401 0.000028938 -0.000019607 0.000018156 0.000038958 -0.000014089 -0.000005988 -0.000027660 0.000022536 -0.000091079 -0.000027826 0.000021446 -0.000003915 0.000023593 -0.000005985 0.000056660 -0.000011499 -0.000014828 -0.000001768 -0.000012972 0.000011815 -0.000056953 0.000015383 0.000006509 0.000005567 0.000012841 -0.000001506 -0.000012816 -0.000027427 -0.000023059 0.000033215 -0.000004001 0.000019040 0.000001337 0.000010127 0.000012285 -0.000050645 -0.000016181 -0.000007926 0.000025143 -0.000002879 0.000003800 0.000001050 0.000027421 0.000000357 -0.000013611 0.000021679 0.000006393 0.000024208 -0.000009200 -0.000006332 -0.000013555 -0.000026409 -0.000007732 -0.000005290 0.000007028 0.000004445 -0.000000231 -0.000010005 0.000008234 0.000001394 0.000010621 0.000002775 -0.000006377 0.000004331 -0.000009889 0.000003847 -0.000001047 -0.000002440 -0.000004289 -0.000004919 0.000008736 -0.000000403 -0.000015332 -0.000001781 0.000004512 -0.000006713 0.000003177 0.000001289 0.000002728 -0.000006687 0.000000821 0.000003593 0.000004030 0.000010957 0.000003265 0.000004076 0.000015744 0.000004624 -0.000014084 -0.000001093 -0.000007022 -0.000002108 0.000001815 0.000001383 0.000003443 0.000000867 -0.000003400 -0.000000521 -0.000008087 0.000004112 -0.000000694 0.000002717 0.000002658 0.000007711 0.000011496 -0.000006525 -0.000004044 -0.000002012 -0.000001627 0.000002369 -0.000007205 -0.000000331 -0.000006914 0.000000082 0.000003708 0.000000776 0.000000132 0.000001056 -0.000001208 0.000003899 0.000001574 0.000003732 0.000001378 -0.000010930 -0.000000313 0.000007268 -0.000001150 -0.000002560 -0.000009270 -0.000000913 0.000002727 0.000009689 0.000004529 -0.000002290 254.22069999999985 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000061335 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-605.inp" -scrdir="/scratch/" chk=000061335-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 000061335 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 14 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000089 0.000020 0.072802 0.021366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.241818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.8710710218 264 612 264 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 254.22069999999985 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.003668 0.000000 8.072024 1.545333 0.000000 10.485770 1.545621 2.581864 0.000000 6.553782 2.580799 1.544582 3.963949 0.000000 11.514265 2.583633 3.965911 1.545383 5.164421 0.000000 5.811845 3.968659 2.582834 5.164679 1.554608 6.514333 0.000000 12.966463 3.966915 5.164622 2.582760 6.510860 1.545927 7.747421 0.000000 4.291500 5.144490 3.940129 6.487621 2.563769 7.728070 1.520728 9.055908 0.000000 14.044462 5.160967 6.507281 3.961796 7.741750 2.577336 9.075587 1.544107 10.305385 0.000000 3.771743 5.917831 4.798620 7.269286 3.440580 8.458687 2.562894 9.799174 1.418098 11.012852 0.000000 3.736767 5.862239 4.772456 7.235445 3.391692 8.403735 2.563172 9.761280 1.419053 10.958733 2.422867 0.000000 1.416062 7.668145 6.680219 9.127399 5.176098 10.207604 4.397215 11.634800 2.877108 12.758028 2.454832 2.461741 0.000000 2.497543 7.139210 6.112790 8.552457 4.671626 9.667911 3.868524 11.058838 2.474174 12.212792 1.410099 2.817839 1.422396 0.000000 2.438972 7.082529 6.083894 8.514516 4.625381 9.609148 3.862643 11.015685 2.466587 12.153282 2.805364 1.408348 1.423654 2.443118 0.000000 1.412488 9.849395 9.000510 11.346517 7.478267 12.307839 6.834280 13.779503 5.336593 14.801813 4.534038 4.994427 2.558647 3.137383 3.772695 0.000000 2.434642 11.247314 10.370050 12.743017 8.849346 13.714655 8.132119 15.186606 6.620277 16.211115 5.849923 6.169140 3.779934 4.446855 4.861088 1.425595 0.000000 2.495077 9.538928 8.821577 11.031401 7.330087 11.900225 6.884347 13.377925 5.487307 14.331038 4.483578 5.432529 3.124653 3.185983 4.424471 1.424236 2.450615 0.000000 3.733200 12.220100 11.411859 13.719597 9.897468 14.631813 9.257076 16.113326 7.769350 17.086528 6.862833 7.435269 4.999976 5.457022 6.165240 2.463416 1.408802 2.827431 0.000000 3.769336 10.678642 10.033359 12.156269 8.573676 12.958076 8.186991 14.432601 6.832966 15.326792 5.745244 6.839064 4.524707 4.490041 5.828290 2.456208 2.814250 1.410835 2.435986 0.000000 4.267711 11.974679 11.272691 13.462704 9.788274 14.294775 9.293817 15.774623 7.874089 16.685002 6.830049 7.737765 5.315169 5.486851 6.586981 2.856765 2.452712 2.460943 1.415189 1.414288 0.000000 8.901000 1.110114 2.180196 2.180400 2.814761 2.810559 4.258691 4.254812 5.272446 5.277282 6.170866 5.736838 7.619223 7.282854 6.904293 9.791828 11.166911 9.544139 12.168823 10.709694 11.974980 0.000000 8.884935 1.110171 2.180243 2.180374 2.804329 2.814705 4.258178 4.255737 5.260744 5.280989 5.797058 6.084321 7.593341 6.956080 7.187888 9.592615 11.011410 9.130020 11.885742 10.178498 11.520094 1.775472 0.000000 8.411660 2.180406 1.110618 2.815287 2.180551 4.255072 2.803977 5.286719 4.226419 6.688941 5.290861 4.862300 7.018968 6.593592 6.245401 9.458879 10.781324 9.430596 11.905093 10.703949 11.883097 2.531835 3.096030 0.000000 8.410009 2.180688 1.110521 2.805786 2.179473 4.251715 2.812458 5.277402 4.224311 6.684046 4.862938 5.280561 7.005735 6.245109 6.571652 9.268463 10.635957 9.027728 11.631723 10.188996 11.441003 3.096138 2.540783 1.775889 0.000000 10.741989 2.179921 2.811689 1.110337 4.248838 2.180120 5.281979 2.809806 6.660718 4.250153 7.306484 7.577595 9.362703 8.641238 8.865705 11.552698 12.952959 11.187990 13.894626 12.275168 13.594413 3.095551 2.533746 3.143945 2.578012 0.000000 10.753959 2.180446 2.808210 1.110411 4.253739 2.179765 5.278706 2.811852 6.667221 4.250389 7.604146 7.299133 9.382079 8.904571 8.635532 11.717775 13.084425 11.528156 14.136925 12.719179 13.981849 2.537947 3.095949 2.584490 3.122273 1.775966 0.000000 6.389522 2.822673 2.184297 4.259808 1.108991 5.295395 2.184060 6.699408 2.785605 7.833171 3.220487 3.764150 5.063758 4.381545 4.787196 7.136175 8.546489 6.789441 9.480468 7.941841 9.225828 3.156259 2.590256 3.098906 2.534868 4.443405 4.794730 0.000000 6.393782 2.812949 2.184470 4.260387 1.109014 5.288408 2.184612 6.699490 2.796843 7.827680 3.841373 3.157576 5.085118 4.868790 4.332721 7.382119 8.727831 7.314361 9.813792 8.589366 9.766653 2.591006 3.123846 2.545014 3.098276 4.790894 4.460875 1.773836 0.000000 11.423172 2.812582 4.256217 2.181134 5.281626 1.110346 6.697578 2.179766 7.808402 2.804263 8.377560 8.561689 10.153290 9.535989 9.688365 12.104873 13.523407 11.576559 14.355273 12.550611 13.917697 3.131628 2.587032 4.791515 4.451278 2.537684 3.096189 5.177236 5.460632 0.000000 11.437733 2.815422 4.255382 2.181223 5.288018 1.110301 6.696829 2.179644 7.816366 2.802706 8.640895 8.318969 10.174268 9.778095 9.481241 12.265981 13.652842 11.909222 14.593501 12.988881 14.300043 2.585655 3.142754 4.445324 4.787752 3.096458 2.535170 5.484578 5.176621 1.775804 0.000000 6.281516 4.238967 2.800502 5.270064 2.176512 6.675897 1.108471 7.812817 2.168273 9.187977 3.409757 2.730633 4.903743 4.601828 4.115971 7.433878 8.657877 7.653796 9.865779 9.000861 10.031277 4.426562 4.776026 2.563764 3.133715 5.456117 5.148252 3.090125 2.525410 7.031935 6.797255 0.000000 6.292881 4.239396 2.791374 5.259819 2.176807 6.673654 1.108263 7.802773 2.165942 9.184146 2.703526 3.426751 4.896904 4.096859 4.606671 7.205433 8.490700 7.169157 9.549839 8.400124 9.520753 4.776814 4.441193 3.104059 2.563162 5.141158 5.429328 2.533220 3.090650 6.807609 7.029069 1.777622 0.000000 13.170381 4.251058 5.280395 2.809174 6.684660 2.178282 7.823007 1.109348 9.177204 2.181927 9.822941 10.014116 11.816291 11.123564 11.285650 13.945351 15.358784 13.502670 16.258003 14.528051 15.882373 4.785543 4.443041 5.466813 5.157203 2.579215 3.134327 6.813599 7.045287 2.532920 3.093427 7.936981 7.720313 0.000000 13.182180 4.252121 5.278352 2.808015 6.688623 2.178403 7.820953 1.109404 9.182771 2.181806 10.047194 9.806450 11.833392 11.330673 11.107511 14.084622 15.472072 13.788191 16.467965 14.907590 16.217745 4.447261 4.787335 5.164607 5.448471 3.128666 2.580125 7.048972 6.826826 3.093635 2.534079 7.728365 7.914563 1.774586 0.000000 14.014173 5.320657 6.727113 4.285978 7.862243 2.845339 9.248088 2.198284 10.407694 1.106506 10.992671 11.122968 12.758455 12.151590 12.259606 14.677873 16.094092 14.107541 16.894639 15.027549 16.406950 5.497656 5.206531 7.078660 6.848849 4.475155 4.816112 7.796648 7.988063 2.619537 3.166121 9.488336 9.320056 2.547611 3.108327 0.000000 15.053619 6.100701 7.361580 4.781425 8.671626 3.540790 9.943866 2.204823 11.228352 1.105718 11.946668 11.902406 13.747806 13.179851 13.129702 15.827631 17.238332 15.365853 18.124147 16.365662 17.726387 6.267272 6.270015 7.467787 7.460447 4.938223 4.938685 8.800929 8.798825 3.821112 3.819026 10.005179 9.997340 2.530877 2.529324 1.787308 0.000000 14.022764 5.319467 6.723801 4.283850 7.863542 2.843573 9.244506 2.198198 10.410529 1.106514 11.192591 10.932968 12.771937 12.340296 12.092385 14.808418 16.200238 14.380018 17.095294 15.394257 16.731025 5.201562 5.502762 6.845087 7.070769 4.813992 4.472154 8.002155 7.792512 3.165808 2.615908 9.311804 9.480991 3.108377 2.548729 1.785592 1.787281 0.000000 4.656396 5.797641 4.691103 7.050185 3.537542 8.248219 2.766301 9.527299 2.175506 10.754669 1.097499 3.421164 3.441135 2.163895 3.902709 5.218223 6.520495 4.953055 7.401745 6.069222 7.216840 6.234078 5.572933 5.304278 4.520611 6.931907 7.471310 3.143160 4.197638 8.095468 8.564068 3.728033 2.489613 9.436239 9.839756 10.678610 11.655791 11.036971 0.000000 4.603680 5.691492 4.641922 6.984823 3.449178 8.142436 2.769934 9.453894 2.178668 10.650414 3.422445 1.097330 3.448462 3.915071 2.166112 5.919784 7.025120 6.427333 8.329693 7.835099 8.699027 5.436149 6.090778 4.511963 5.293538 7.432970 6.904141 4.078672 3.003359 8.427466 7.967539 2.544122 3.763721 9.786606 9.392603 10.911706 11.570300 10.555377 4.335559 0.000000 2.758149 7.863602 6.877915 9.251519 5.491330 10.337233 4.732887 11.715699 3.455305 12.847277 2.170486 3.910145 2.186391 1.093520 3.439939 2.900793 4.135071 2.673977 4.936431 3.796279 4.808289 8.084514 7.569269 7.441804 6.892706 9.255266 9.679511 5.053988 5.783178 10.117950 10.510241 5.532797 4.778408 11.714431 12.053697 12.714018 13.810443 13.026870 2.479942 5.007213 0.000000 2.651856 7.762172 6.832317 9.183185 5.417425 10.226586 4.736274 11.633839 3.455884 12.731980 3.903079 2.174525 2.182984 3.439440 1.097751 4.011902 4.883341 4.867955 6.231332 6.219872 6.817497 7.454967 7.930927 6.892373 7.418554 9.623941 9.234003 5.660779 4.954770 10.356017 9.997859 4.823049 5.560440 11.981217 11.672354 12.879845 13.712985 12.588771 5.000453 2.489265 4.351854 0.000000 1.021338 9.527854 8.572970 10.997773 7.073550 12.039254 6.281333 13.482830 4.784168 14.569180 4.497322 3.969930 2.068851 3.343557 2.581690 2.066293 2.568244 3.349777 3.961020 4.502385 4.762595 9.349465 9.500342 8.802150 8.977194 11.310430 11.182502 7.037013 6.815336 12.018782 11.901753 6.596735 6.841108 13.735066 13.631993 14.596560 15.573335 14.496454 5.453229 4.662280 3.708494 2.384465 0.000000 2.647010 11.650170 10.702927 13.131797 9.193429 14.154505 8.372042 15.611889 6.857136 16.676081 6.243778 6.243887 4.022949 4.890148 4.891308 2.184732 1.097743 3.445697 2.175260 3.911950 3.445174 11.531910 11.510592 11.010143 11.003032 13.371138 13.388123 9.014592 9.025945 14.041393 14.060915 8.769768 8.773558 15.809519 15.826032 16.624601 17.692116 16.637790 7.000535 6.999923 4.735068 4.732973 2.361688 0.000000 2.756575 8.532928 7.876844 10.019643 6.408394 10.858560 6.094065 12.334663 4.787130 13.272514 3.766653 4.896983 2.876535 2.652540 4.102475 2.188136 3.446381 1.093280 3.919831 2.171529 3.445275 8.563956 8.081147 8.546799 8.079577 10.170530 10.558180 5.794152 6.426048 10.508736 10.887961 6.941296 6.375781 12.452840 12.773749 13.031899 14.306823 13.338048 4.173160 5.905256 2.233871 4.708729 3.719682 4.356456 0.000000 4.601284 13.272893 12.440405 14.772815 10.923799 15.697387 10.235058 17.179267 8.735797 18.158515 7.862281 8.335303 5.928393 6.453525 7.026223 3.450752 2.167915 3.923432 1.096041 3.433534 2.181372 13.205424 12.960259 12.899213 12.664125 14.953489 15.165749 10.540370 10.822098 15.435472 15.644760 10.795764 10.528874 17.330289 17.516185 17.976956 19.196658 18.154598 8.413160 9.189581 5.943411 6.992234 4.652896 2.493366 5.015763 0.000000 4.655380 10.642091 10.104804 12.088971 8.704621 12.809098 8.458489 14.268999 7.210632 15.100105 6.062920 7.371520 5.206263 4.954972 6.494951 3.443016 3.910436 2.165597 3.432479 1.096268 2.178584 10.716975 10.040680 10.864199 10.214201 12.169784 12.734007 7.958278 8.772203 12.315439 12.877001 9.355927 8.611693 14.332558 14.817205 14.726646 16.135856 15.198822 6.233858 8.379892 4.199271 6.974322 5.461789 5.008159 2.483973 4.344870 0.000000 5.362458 12.863248 12.207383 14.340568 10.742279 15.128997 10.289607 16.604734 8.896869 17.475601 7.807084 8.807769 6.394449 6.494543 7.673743 3.951609 3.445963 3.452611 2.185604 2.185255 1.094850 12.880829 12.353173 12.858109 12.345968 14.448618 14.902358 10.125092 10.740980 14.699258 15.149206 11.059512 10.477388 16.693233 17.090069 17.148386 18.518064 17.534485 8.117869 9.775751 5.749733 7.902903 5.837174 4.350338 4.347477 2.520959 2.517598 0.000000 C20H27N 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 0 254.22069999999985 AuxInfo=1/0/N:10,8,6,4,2,3,21,5,19,20,7,17,18,11,12,14,15,9,16,13,1/E:(9,10)(12,13)(14,15)(16,17)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s1;s11s13;s12s13;s1;s16;s16;s17;s18;s19s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8155689 0.0637932 0.0608975 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= 16290 NPrTT= 81525 LenC2= 11741 LenP2D= 36205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.74D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 238 238 238 238 238 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -831.493335926716 -831.629884303129 -0.136548376413 -831.875006851217 -0.245122548089 -831.430319077159 0.444687774058 -831.882028688701 -0.451709611542 -831.934060151826 -0.052031463124 -831.934316832630 -0.000256680804 -831.934331177159 -0.000014344530 -831.934336273535 -0.000005096375 -831.934344880347 -0.000008606812 -831.934344982861 -0.000000102514 -831.934345036028 -0.000000053167 -831.934345104060 -0.000000068032 -831.934345114034 -0.000000009974 -831.934345114317 -0.000000000283 -831.934345114343 -0.000000000026 -831.934345114347 -0.000000000004 -831.934345114 17 8.273083908424e+02 -4.773364147739e+03 1.692250340760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353716. IVT= 231346 IEndB= 231346 NGot= 939524096 MDV= 327475061 LenX= 327475061 LenY= 327404924 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= 34980 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136511. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.19D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.34D+02 2.28D+00. 144 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.48D-01 4.73D-02. 143 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 9.81D-05 6.64D-04. 70 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.39D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.75D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.20D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 651 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.468 -39.623 203.260 11.833 23.333 157.532 534.651 -76.260 380.615 30.627 78.726 296.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3502.200S Sun Jun 4 06:05:48 2017 -14.02412 -9.94893 -9.94668 -9.90356 -9.90245 -9.90228 -9.90141 -9.90125 -9.90001 -9.89898 -9.89805 -9.89804 -9.89530 -9.89172 -9.88647 -9.88494 -9.88490 -9.88363 -9.88292 -9.88234 -9.87671 -0.86755 -0.77539 -0.75843 -0.72702 -0.71092 -0.69035 -0.67454 -0.67100 -0.66612 -0.64649 -0.61697 -0.57875 -0.56217 -0.55014 -0.53780 -0.52780 -0.51348 -0.50946 -0.50548 -0.47818 -0.47332 -0.43788 -0.42517 -0.41452 -0.41171 -0.39712 -0.39525 -0.38223 -0.38036 -0.37309 -0.37180 -0.36922 -0.36857 -0.36618 -0.34786 -0.34027 -0.33638 -0.33549 -0.31885 -0.31438 -0.30821 -0.30524 -0.30053 -0.29655 -0.29377 -0.28400 -0.28082 -0.27502 -0.27210 -0.27122 -0.26890 -0.25649 -0.22246 -0.22105 -0.21855 -0.16205 -0.03794 -0.03452 -0.03309 -0.00358 0.06093 0.08586 0.08901 0.09195 0.09437 0.09861 0.10045 0.10523 0.11060 0.11914 0.12548 0.13516 0.13818 0.14100 0.14392 0.14800 0.14942 0.15422 0.15818 0.15984 0.16579 0.16804 0.16829 0.17190 0.17933 0.18035 0.18118 0.18677 0.19044 0.19755 0.19914 0.20559 0.20943 0.21150 0.22162 0.22457 0.22634 0.23499 0.24161 0.24481 0.24587 0.25073 0.25999 0.26927 0.27425 0.27996 0.28151 0.29128 0.29258 0.29913 0.30355 0.30892 0.30996 0.31459 0.31560 0.32277 0.32525 0.32928 0.33806 0.34000 0.34538 0.35067 0.35924 0.36289 0.36767 0.37227 0.37552 0.38064 0.38148 0.38234 0.39096 0.39666 0.39976 0.40890 0.41123 0.41519 0.42200 0.42616 0.43004 0.43370 0.44307 0.44610 0.44962 0.45776 0.46681 0.47106 0.48423 0.49167 0.49730 0.49852 0.50624 0.51393 0.52428 0.53273 0.54545 0.55449 0.56502 0.58049 0.59371 0.60434 0.61584 0.62813 0.63319 0.63666 0.64932 0.66849 0.67609 0.69574 0.70463 0.72058 0.74329 0.77129 0.77667 0.84176 0.84872 0.87447 0.88483 0.89840 0.91673 0.92221 0.93155 0.94584 0.95321 0.96032 0.96917 0.97590 0.98351 0.98976 0.99208 1.00470 1.01552 1.02253 1.03070 1.04026 1.04636 1.05848 1.08650 1.08959 1.09542 1.10476 1.12370 1.13299 1.14161 1.16189 1.16424 1.17244 1.18132 1.18478 1.19565 1.20421 1.23454 1.26109 1.27070 1.30396 1.32540 1.35951 1.38396 1.43325 1.48568 1.49095 1.52442 1.54864 22.29781 22.35187 22.49730 22.54305 22.54564 22.55921 22.57039 22.58265 22.60468 22.63240 22.63883 22.65182 22.67026 22.67561 22.68766 22.68990 22.69766 22.72208 22.77598 22.79350 31.54704 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 N 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 H H H H H H H H -0.516568 -0.384830 -0.364342 -0.371470 -0.385914 -0.353199 -0.575994 -0.356401 0.520156 -0.696436 -0.430130 -0.400641 0.450458 -0.393625 -0.456055 0.458674 -0.447920 -0.386102 -0.197267 -0.218223 -0.267623 0.193513 0.193737 0.191276 0.191971 0.189451 0.189214 0.209496 0.207781 0.188060 0.187941 0.204141 0.204843 0.194799 0.194577 0.209848 0.214919 0.209714 0.230608 0.230591 0.262290 0.222170 0.293770 0.222472 0.264426 0.222761 0.222190 0.226888 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 N C C C C C C C C C C C C C C C C C C C C -0.222798 0.002420 0.018905 0.007196 0.031363 0.022802 -0.167010 0.032976 0.520156 -0.061954 -0.199522 -0.170050 0.450458 -0.131335 -0.233885 0.458674 -0.225448 -0.121675 0.025494 0.003967 -0.040735 0.00000 1.44936555e-01 -3.14301910e-01 -2.01643184e-01 3.62467628e+02 -3.96232551e+01 2.03260053e+02 1.18334044e+01 2.33327845e+01 1.57531683e+02 -0.8783 -0.0017 -0.0004 0.0012 1.4162 4.6373 11.3027 21.2234 37.2815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9216 21.1689 37.2757 43.9227 47.5040 54.1128 72.7675 93.4485 95.7179 107.4806 143.0639 144.8613 153.6440 163.9247 210.0741 230.1169 250.7276 277.7390 299.0398 319.4731 363.1639 392.4618 405.4835 412.7940 435.2801 467.9544 480.3761 509.9711 525.1899 562.8515 612.2364 622.5113 646.0260 693.4305 718.2852 720.3875 727.2738 745.9949 752.0223 783.1638 787.6999 806.1603 820.4335 832.8850 845.1640 853.8433 871.2858 889.2861 892.6108 929.6717 941.9924 957.6080 967.5895 981.6717 983.3714 985.7274 1002.9357 1004.2745 1013.0841 1025.3025 1041.5552 1057.4965 1072.4230 1077.5881 1080.8524 1088.0902 1119.4952 1132.7143 1170.2109 1185.3132 1186.7060 1193.0297 1215.0029 1220.5947 1221.8642 1227.1218 1257.1831 1258.1000 1269.8914 1279.8632 1282.9781 1292.0261 1295.0234 1296.8497 1322.5389 1326.5781 1329.0536 1345.5908 1356.3401 1356.8725 1369.0913 1384.8809 1388.8030 1414.5866 1442.7681 1461.2347 1461.6202 1465.4866 1468.1317 1474.1936 1476.7854 1480.7636 1486.7848 1487.0939 1489.6142 1501.1220 1519.0394 1584.8762 1597.2379 1615.7204 1629.8727 2948.7082 2950.5372 2953.0617 2959.7567 2965.7284 2968.0617 2971.5105 2975.0896 2983.2460 2989.3654 3000.5971 3011.4048 3022.2366 3035.8377 3046.2484 3068.2229 3069.6961 3106.7448 3111.6760 3116.9858 3127.6426 3132.1664 3139.6673 3159.0783 3164.4606 3172.9358 3540.6515 4.2584 4.0420 3.2656 4.1714 1.6877 3.5396 3.9252 1.8697 2.4581 3.2285 2.0137 1.9497 5.2026 3.6798 3.9535 1.1312 4.0676 4.0854 3.6357 3.3752 2.9084 3.5470 2.8952 3.0345 3.0839 2.3993 1.8691 2.4469 2.5615 4.3774 5.9655 5.2329 6.1533 2.0554 3.6874 1.0620 1.0786 1.1188 1.7699 3.0669 1.2826 2.6715 1.2913 1.7127 1.5800 1.2546 4.7849 1.8675 1.4602 1.2415 1.3856 1.3688 1.3671 2.6554 1.9822 3.2844 1.2214 2.7114 3.7890 2.1413 3.1645 2.9691 1.3213 2.3401 2.2194 1.5258 2.6084 1.2690 1.0505 1.7748 1.1068 1.1261 1.2698 1.5000 2.4015 2.8224 1.3076 1.3367 1.5168 1.0540 1.1542 1.0917 1.1856 1.2695 1.4725 1.4000 1.5865 1.4852 1.6398 1.6153 2.9211 7.0041 1.2180 3.6135 2.5455 1.0746 1.0747 1.0695 1.0817 1.0815 1.0426 1.0856 1.1089 2.1341 1.0959 2.1532 2.9970 6.4771 3.7780 6.2182 6.5024 1.0589 1.0590 1.0593 1.0592 1.0590 1.0586 1.0367 1.0591 1.0966 1.0987 1.1010 1.1021 1.1043 1.1048 1.1047 1.1005 1.0994 1.0868 1.0875 1.0895 1.0865 1.0964 1.0932 1.0949 1.0962 1.0974 1.0753 0.0003 0.0011 0.0027 0.0047 0.0022 0.0061 0.0122 0.0096 0.0133 0.0220 0.0243 0.0241 0.0724 0.0583 0.1028 0.0353 0.1507 0.1857 0.1916 0.2030 0.2260 0.3219 0.2805 0.3047 0.3443 0.3096 0.2541 0.3749 0.4163 0.8171 1.3174 1.1948 1.5131 0.5823 1.1209 0.3247 0.3361 0.3668 0.5897 1.1083 0.4689 1.0229 0.5121 0.7000 0.6650 0.5389 2.1402 0.8701 0.6855 0.6322 0.7244 0.7395 0.7541 1.5077 1.1293 1.8803 0.7238 1.6112 2.2912 1.3263 2.0227 1.9563 0.8954 1.6010 1.5276 1.0643 1.9261 0.9593 0.8475 1.4691 0.9183 0.9443 1.1044 1.3167 2.1124 2.5040 1.2176 1.2466 1.4411 1.0172 1.1194 1.0737 1.1715 1.2579 1.5175 1.4516 1.6511 1.5844 1.7774 1.7522 3.2260 7.9145 1.3841 4.2603 3.1219 1.3518 1.3528 1.3533 1.3737 1.3848 1.3396 1.4025 1.4443 2.7806 1.4327 2.8587 4.0745 9.5856 5.6788 9.5642 10.1773 5.4247 5.4317 5.4427 5.4666 5.4879 5.4945 5.3932 5.5233 5.7500 5.7846 5.8407 5.8887 5.9428 5.9991 6.0397 6.1042 6.1035 6.1804 6.2039 6.2366 6.2618 6.3374 6.3489 6.4378 6.4674 6.5092 7.9420 0.0275 0.2077 0.1453 0.7030 0.0217 0.0080 0.6382 0.0165 0.0106 0.0404 0.0061 0.0064 1.5453 0.9742 5.6901 0.0050 0.4611 1.6462 2.5870 2.0845 1.0524 5.8064 1.5927 0.7149 3.6440 39.0930 94.7217 34.6667 1.6984 3.8886 0.9323 5.1004 2.2555 37.4054 3.2157 13.7814 0.0018 2.7833 89.7917 3.0126 0.6958 26.8795 7.2642 9.9468 28.3139 1.6636 2.2006 4.9338 4.3002 0.4528 0.1190 0.5455 0.5279 2.0479 3.2923 0.3816 0.1492 0.6911 2.4487 8.1349 0.1859 0.2809 0.9401 0.3714 0.2055 9.1012 22.7745 13.9215 0.8181 0.7554 13.1643 4.3122 13.9455 0.3781 1.5432 4.9071 0.2612 0.3391 10.3003 0.3469 0.6100 0.0094 0.2714 0.7725 49.0141 3.8674 66.4597 0.6024 0.0225 1.2226 97.6385 14.3203 11.0115 1.0960 5.1794 0.0099 0.0532 0.0927 0.2707 1.7039 12.1832 0.4258 7.9210 94.7569 31.5957 8.9488 522.2330 6.6028 29.3300 289.7313 18.4754 3.6332 1.9249 0.1270 28.2606 2.9701 105.1773 36.7102 138.4953 0.3997 0.6757 0.8780 0.2077 0.5949 39.9373 155.4809 93.8963 59.6613 21.7495 13.6239 26.2232 2.9514 23.7476 31.2480 40.0626 4.4896 8.5292 16.0050 7 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 1 1 1 1 1 1 1 1 -0.02 -0.04 0.07 -0.04 0.00 0.00 -0.01 -0.06 -0.05 -0.04 0.01 -0.02 -0.02 -0.07 -0.03 -0.06 0.08 0.03 0.00 -0.11 -0.07 -0.06 0.10 0.02 -0.01 -0.10 -0.03 -0.09 0.16 0.07 0.04 -0.04 -0.05 -0.06 -0.15 0.02 -0.02 -0.07 0.03 0.04 -0.02 -0.02 -0.07 -0.13 0.05 0.03 0.01 0.03 0.01 0.06 0.08 0.09 0.02 -0.06 0.06 0.12 0.04 0.14 0.08 -0.10 0.12 0.13 -0.05 -0.04 0.05 -0.01 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