Gaussian 09 GINC-KIMIK2035 CBGUSER 000003428 EM64L-G09RevD.01 12-Apr-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 242.17529999999988 0 1 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27739.inp" -scrdir="/scratch/" chk=000003428.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 000003428 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 10 11 31 8 34 35 14 16 38 15 19 18 45 46 19 47 48 19 49 50 9 10 20 12 21 22 23 24 13 25 26 15 27 28 14 29 30 32 33 36 37 17 39 40 18 41 42 43 44 1.4601 1.4553 1.0193 1.4666 1.0192 1.0192 1.4587 1.4559 1.0195 1.4637 1.2967 1.4587 1.0192 1.0193 1.3773 1.0137 1.0144 1.375 1.0139 1.0141 1.5432 1.5395 1.0971 1.5359 1.0964 1.0981 1.0989 1.0965 1.5301 1.0973 1.0966 1.526 1.095 1.0958 1.5297 1.0974 1.0974 1.0968 1.0963 1.0967 1.0967 1.5302 1.0969 1.0953 1.5298 1.098 1.0976 1.0947 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 10 11 8 8 34 14 14 16 15 18 18 45 19 19 47 19 19 49 2 2 2 9 9 10 8 8 8 12 12 21 1 1 1 8 8 23 1 1 1 13 13 25 9 9 9 15 15 27 11 11 11 14 14 29 3 3 3 13 13 32 4 4 4 12 12 36 3 3 3 17 17 39 16 16 16 18 18 41 5 5 5 17 17 43 4 4 6 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 31 31 34 35 35 16 38 38 19 45 46 46 47 48 48 49 50 50 9 10 20 10 20 20 12 21 22 21 22 22 8 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 13 32 33 32 33 33 12 36 37 36 37 37 17 39 40 39 40 40 18 41 42 41 42 42 17 43 44 43 44 44 6 7 7 110.8192 109.8974 110.068 109.6909 109.5498 106.386 110.882 109.9073 109.8742 116.756 109.3352 109.6788 106.254 122.2662 120.9934 116.7404 121.1749 121.4886 117.333 110.6273 108.0324 108.2441 112.0319 108.4308 109.401 113.5286 109.1016 108.9512 110.1957 108.8586 105.9175 111.9664 108.6713 110.4944 108.4692 110.7481 106.2847 111.9807 109.7772 110.4141 107.9421 109.7038 106.8609 112.3507 110.4099 110.2338 107.7224 108.5766 107.3823 112.9705 108.9393 109.6095 109.7867 108.8369 106.4928 110.1893 110.1266 110.6193 108.4731 110.0168 107.349 109.8553 110.3363 110.5043 108.2836 109.2621 108.5515 111.982 110.1392 109.9015 108.399 108.7667 107.5313 112.965 109.3039 108.4237 109.7577 109.5417 106.6438 110.1845 108.4723 109.249 110.8757 110.2018 107.7968 127.8551 120.3173 111.8276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 31 31 31 10 10 10 31 31 31 34 34 34 35 35 35 16 16 16 38 38 38 14 14 14 38 38 38 19 19 19 15 15 45 45 45 46 46 46 47 47 48 48 49 49 50 50 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 3 3 3 39 39 39 40 40 40 16 16 16 41 41 41 42 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 19 19 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 23 24 8 23 24 13 25 26 13 25 26 9 10 20 9 10 20 13 32 33 13 32 33 17 39 40 17 39 40 12 36 37 6 7 17 43 44 17 43 44 4 7 4 7 4 6 4 6 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 15 27 28 15 27 28 15 27 28 14 29 30 14 29 30 14 29 30 4 36 37 4 36 37 4 36 37 3 32 33 3 32 33 3 32 33 18 41 42 18 41 42 18 41 42 5 43 44 5 43 44 5 43 44 -178.4885 61.7184 -54.532 59.6384 -60.1547 -176.4051 179.7781 -60.3433 57.2188 -58.4488 61.4298 178.9919 -175.653 61.3862 -56.9822 -59.2273 177.8119 59.4435 179.5449 -60.8304 57.6729 -58.7776 60.8471 179.3504 -179.6814 59.6164 -58.6768 58.6217 -62.0805 179.6263 177.7435 58.4317 -61.6253 0.0073 -179.9985 -176.6326 61.8278 -55.429 -60.4959 177.9644 60.7077 0.1422 -179.8525 -179.947 0.0584 -0.9079 179.0872 179.7862 -0.2187 -61.2642 175.4197 60.2195 59.3426 -63.9735 -179.1737 -179.8215 56.8623 -58.3378 -178.3241 -58.4127 57.8616 59.575 179.4865 -64.2393 -60.6976 59.2139 175.4881 -178.6626 -58.3863 60.0952 -55.9476 64.3287 -177.1899 59.802 -179.9217 -61.4403 -59.2331 178.4795 62.3197 179.8204 57.533 -58.6267 63.7293 -58.558 -174.7178 61.4454 -177.9937 -59.9334 -60.374 60.1868 178.2472 -176.3677 -55.8068 62.2536 -59.3078 -179.9305 62.9205 62.5039 -58.1188 -175.2678 178.7044 58.0816 -59.0674 60.7754 -61.7343 -177.6189 -177.518 59.9723 -55.9123 -60.8832 176.6071 60.7225 -179.31 -59.211 60.0567 -57.0542 63.0449 -177.6875 59.717 179.8161 -60.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 14040 LenP2D= 43139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.72D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00254 0.00348 0.00373 0.00388 0.00411 0.00438 0.00462 0.00521 0.00605 0.00733 0.00823 0.00887 0.00926 0.01207 0.01866 0.01965 0.02059 0.02311 0.02340 0.02434 0.02848 0.03041 0.03135 0.03155 0.03460 0.03580 0.03804 0.03918 0.04202 0.04367 0.04397 0.04464 0.04566 0.04743 0.04804 0.04849 0.04863 0.05049 0.05163 0.05489 0.05589 0.05652 0.05686 0.05835 0.05947 0.06071 0.08196 0.08214 0.08361 0.08404 0.08712 0.09118 0.09146 0.09197 0.09325 0.09362 0.10861 0.11882 0.12086 0.12238 0.12332 0.12360 0.12596 0.12681 0.12809 0.12814 0.13027 0.13587 0.13819 0.14869 0.15386 0.15986 0.15998 0.16007 0.16056 0.16069 0.16123 0.17308 0.20339 0.21549 0.21879 0.21933 0.22040 0.22070 0.22226 0.22359 0.23093 0.23157 0.23613 0.24221 0.24932 0.26243 0.28520 0.28606 0.29052 0.29226 0.29456 0.29673 0.29974 0.30922 0.33329 0.33559 0.33749 0.33872 0.33894 0.33903 0.33940 0.33974 0.34004 0.34021 0.34038 0.34064 0.34079 0.34127 0.34148 0.34187 0.34248 0.34313 0.34330 0.34397 0.34403 0.34900 0.35866 0.36390 0.36696 0.37243 0.37454 0.38864 0.41065 0.44283 0.44421 0.44455 0.44482 0.44538 0.44854 0.45274 0.45369 0.45441 0.46683 0.49773 0.51741 0.64327 0.68331 RFO step: Lambda=-3.85610721D-08. 1 2 3 0.00210737 0.00000137 0.00000000 0.00000056 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.78273 2.79225 1.94516 2.79960 1.93881 1.93780 2.79548 2.79930 1.94916 2.79438 2.47879 2.79736 1.93739 1.93948 2.65877 1.92016 1.92370 2.65879 1.92726 1.92701 2.92547 2.92732 2.12298 2.91512 2.08788 2.10408 2.12195 2.08686 2.91888 2.11404 2.09011 2.91711 2.09085 2.09198 2.91757 2.09762 2.09790 2.11673 2.09017 2.10463 2.11716 2.91579 2.12182 2.09447 2.91434 2.09592 2.09857 2.08685 2.11324 2.04205 1.95721 1.95707 1.99006 1.98326 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-0.00028 -0.00030 -0.00034 -0.00032 -0.00034 -0.00038 0.00049 0.00054 0.00026 0.00065 0.00070 0.00041 0.00057 0.00062 0.00034 -0.00020 -0.00028 -0.00023 -0.00022 -0.00029 -0.00024 -0.00022 -0.00030 -0.00025 -0.00001 0.00009 0.00012 0.00011 0.00021 0.00023 0.00009 0.00019 0.00021 0.00028 0.00026 0.00028 0.00018 0.00017 0.00019 0.00013 0.00011 0.00013 2.78280 2.79231 1.94516 2.79974 1.93886 1.93784 2.79545 2.79931 1.94913 2.79412 2.47887 2.79740 1.93739 1.93947 2.65876 1.92020 1.92373 2.65880 1.92727 1.92704 2.92550 2.92726 2.12297 2.91513 2.08790 2.10407 2.12195 2.08685 2.91883 2.11402 2.09013 2.91724 2.09083 2.09196 2.91756 2.09764 2.09791 2.11676 2.09020 2.10467 2.11724 2.91574 2.12179 2.09447 2.91429 2.09593 2.09861 2.08687 2.11326 2.04198 1.95717 1.95705 1.98998 1.98314 1.95310 2.01000 1.94672 1.94309 2.09751 1.99146 1.97996 1.94360 2.07710 2.09319 2.05820 1.99731 2.07355 2.04514 1.92778 1.89146 1.95629 1.97296 1.85517 1.86012 2.01394 1.88511 1.88924 1.90041 1.90165 1.86827 1.93781 1.97774 1.89507 1.89111 1.90407 1.85526 1.93345 1.97503 1.88239 1.91550 1.87760 1.87615 1.95526 1.91880 1.91531 1.87935 1.91673 1.87645 1.95091 1.90580 1.91738 1.91894 1.90818 1.86045 1.93826 1.97070 1.87943 1.91181 1.88360 1.87674 1.92391 1.91887 1.96465 1.89424 1.89421 1.86585 1.94198 1.96201 1.88170 1.89720 1.90956 1.86950 1.96770 1.93515 1.89305 1.89179 1.91141 1.86175 1.93183 1.89642 1.99107 1.88998 1.88851 1.86251 2.22038 2.08974 1.97299 -2.88792 1.26230 -0.79470 1.09872 -1.03424 -3.09125 2.84484 -1.27867 0.79427 -1.14174 1.01793 3.09088 3.11527 0.94519 -1.10272 -0.90171 -3.07179 1.16348 2.90535 -1.22255 0.84659 -1.14148 1.01381 3.08294 -3.02891 1.12164 -0.93494 1.01610 -1.11653 3.11008 -2.74915 1.44648 -0.63157 -0.11846 3.00909 2.94789 0.87472 -1.20058 -1.08434 3.12567 1.05037 -0.10539 3.04945 2.67989 -0.44845 -0.03569 3.09375 2.50076 -0.65298 -1.02901 3.12355 1.10639 1.09357 -1.03705 -3.05420 3.12816 0.99754 -1.01962 -3.01297 -0.83042 1.18237 1.12731 -2.97333 -0.96054 -0.90435 1.27820 -2.99220 3.05439 -1.13987 0.92051 -1.10640 0.98253 3.04291 0.92562 3.01454 -1.20825 -1.17642 2.97962 0.94509 2.91330 0.78616 -1.24837 0.87708 -1.25007 2.99859 1.15469 -3.02607 -1.00432 -0.95719 1.14524 -3.11620 -2.99543 -0.89300 1.12875 -1.18589 2.90865 0.87034 0.93368 -1.25496 2.98991 2.97048 0.78184 -1.25648 1.10389 -1.02078 -3.05950 -3.00958 1.14893 -0.88978 -0.97349 -3.09817 1.14630 -3.11282 -1.03575 0.97681 -0.96380 1.11328 3.12583 1.06102 3.13810 -1.13253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.009041 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.686328e-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 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 10 11 31 8 34 35 14 16 38 15 19 18 45 46 19 47 48 19 49 50 9 10 20 12 21 22 23 24 13 25 26 15 27 28 14 29 30 32 33 36 37 17 39 40 18 41 42 43 44 1.4726 1.4776 1.0293 1.4815 1.026 1.0254 1.4793 1.4813 1.0315 1.4787 1.3117 1.4803 1.0252 1.0263 1.407 1.0161 1.018 1.407 1.0199 1.0197 1.5481 1.5491 1.1234 1.5426 1.1049 1.1134 1.1229 1.1043 1.5446 1.1187 1.106 1.5437 1.1064 1.107 1.5439 1.11 1.1102 1.1201 1.1061 1.1137 1.1204 1.543 1.1228 1.1083 1.5422 1.1091 1.1105 1.1043 1.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 10 10 11 8 8 34 14 14 16 15 18 18 45 19 19 47 19 19 49 2 2 2 9 9 10 8 8 8 12 12 21 1 1 1 8 8 23 1 1 1 13 13 25 9 9 9 15 15 27 11 11 11 14 14 29 3 3 3 13 13 32 4 4 4 12 12 36 3 3 3 17 17 39 16 16 16 18 18 41 5 5 5 17 17 43 4 4 6 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 31 31 34 35 35 16 38 38 19 45 46 46 47 48 48 49 50 50 9 10 20 10 20 20 12 21 22 21 22 22 8 23 24 23 24 24 13 25 26 25 26 26 15 27 28 27 28 28 14 29 30 29 30 30 13 32 33 32 33 33 12 36 37 36 37 37 17 39 40 39 40 40 18 41 42 41 42 42 17 43 44 43 44 44 6 7 7 117.0009 112.1398 112.1321 114.0223 113.6326 111.9116 115.1611 111.5348 111.3263 120.1639 114.0992 113.4428 111.3606 119.0162 119.9322 117.9367 114.4373 118.8072 117.1756 110.4544 108.3752 112.0888 113.0419 106.2908 106.5752 115.3899 108.0091 108.2452 108.8875 108.9566 107.0418 111.0304 113.3184 108.5767 108.3504 109.099 106.2959 110.779 113.1626 107.8547 109.7481 107.5769 107.4949 112.027 109.9405 109.7388 107.6901 109.8161 107.5059 111.7793 109.196 109.8545 109.945 109.3351 106.5948 111.0504 112.9089 107.6837 109.5431 107.9282 107.5271 110.2289 109.9383 112.5537 108.5394 108.5353 106.9136 111.2683 112.4106 107.8172 108.6995 109.4101 107.1164 112.7372 110.8799 108.4593 108.3955 109.5146 106.6722 110.6868 108.6568 114.0802 108.2891 108.203 106.7127 127.2192 119.7352 113.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 31 31 31 10 10 10 31 31 31 34 34 34 35 35 35 16 16 16 38 38 38 14 14 14 38 38 38 19 19 19 15 15 45 45 45 46 46 46 47 47 48 48 49 49 50 50 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 3 3 3 39 39 39 40 40 40 16 16 16 41 41 41 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 19 19 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 23 24 8 23 24 13 25 26 13 25 26 9 10 20 9 10 20 13 32 33 13 32 33 17 39 40 17 39 40 12 36 37 6 7 17 43 44 17 43 44 4 7 4 7 4 6 4 6 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 15 27 28 15 27 28 15 27 28 14 29 30 14 29 30 14 29 30 4 36 37 4 36 37 4 36 37 3 32 33 3 32 33 3 32 33 18 41 42 18 41 42 18 41 42 5 43 44 5 43 44 5 43 -165.4405 72.3496 -45.5043 62.9685 -59.2414 -177.0953 163.0037 -73.257 45.5156 -65.4018 58.3374 177.11 178.4942 54.1558 -63.1809 -51.6405 -175.979 66.6843 166.4599 -70.0512 48.4968 -65.4194 58.0695 176.6176 -173.5867 64.2279 -53.6076 58.1885 -63.9969 178.1676 -157.5989 82.7881 -36.2744 -6.7705 172.4225 168.8959 50.11 -68.7944 -62.1368 179.0772 60.1729 -6.0715 174.6899 153.5756 -25.663 -2.034 177.2677 143.2916 -37.4067 -58.9679 178.9538 63.3815 62.6507 -59.4276 -174.9999 179.2199 57.1416 -58.4307 -172.5909 -47.5377 67.7843 64.6268 -170.32 -54.998 -51.774 73.2793 -171.3988 174.9797 -65.319 52.7245 -63.4139 56.2875 174.3309 53.0111 172.7124 -69.2441 -67.3869 170.7377 54.1705 166.936 45.0606 -71.5066 50.2712 -71.6042 171.8285 66.1306 -173.412 -57.5579 -54.8801 65.5774 -178.5685 -171.6582 -51.2008 64.6533 -67.935 166.6695 49.8796 53.5085 -71.8869 171.3232 170.2083 44.8128 -71.977 63.2488 -58.4918 -175.3028 -172.4425 65.8169 -50.9941 -55.7822 -177.5228 65.6662 -178.3676 -59.3591 55.9507 -55.232 63.7765 179.0863 60.7848 179.7933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17529999999988 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742023 0.000000 3.539269 6.735402 0.000000 4.497644 5.266920 4.509980 0.000000 6.628818 8.092188 4.342613 4.922150 0.000000 6.898350 7.187966 6.381572 2.402096 5.416464 0.000000 6.078452 7.495646 5.008741 2.317743 5.321795 2.279410 0.000000 2.486634 1.466551 5.584637 4.385683 7.510548 6.548704 6.464809 0.000000 3.002932 2.475230 5.283267 2.973370 6.769568 5.045768 5.086305 1.543188 0.000000 1.460081 2.432788 4.588385 4.716661 6.865995 7.033167 6.679176 1.539456 2.556109 0.000000 1.455346 4.832473 2.967931 5.366804 6.376171 7.707640 6.736477 3.780277 4.331546 2.400073 0.000000 3.623797 3.025425 5.060423 2.447098 5.568056 4.315246 4.762367 2.575419 1.535896 3.073084 4.634384 0.000000 2.475146 6.176371 2.451156 5.747546 6.584799 7.989735 6.612640 4.961463 5.265853 3.773056 1.530133 5.625830 0.000000 2.999836 6.588276 1.458739 4.829945 5.742312 6.888018 5.299661 5.277550 5.125779 4.345271 2.551121 5.333242 1.529706 0.000000 4.716117 4.434903 5.347744 1.463727 5.202779 2.809404 3.638789 3.930828 2.543623 4.470870 5.672393 1.525955 6.393698 5.746470 0.000000 4.589451 7.487649 1.455854 4.103805 3.825570 5.552157 3.998613 6.325610 5.680455 5.588146 4.310769 5.314846 3.754365 2.400292 5.177696 0.000000 5.573109 8.026224 2.475635 4.446261 2.451133 5.451440 4.336117 7.055298 6.337701 6.311098 5.229553 5.608181 4.926207 3.772810 5.316189 1.530196 0.000000 5.297249 7.115319 3.014852 3.872985 1.458742 4.890276 4.408499 6.355908 5.623855 5.691901 5.108535 4.613553 5.259636 4.353794 4.365506 2.551140 1.529762 0.000000 5.689282 6.501536 5.158735 1.296668 5.030912 1.377269 1.374992 5.648980 4.190673 6.002626 6.477723 3.647548 6.670381 5.551975 2.352179 4.398178 4.573589 4.174759 0.000000 2.745116 2.088532 6.072974 4.981648 8.416815 7.136215 6.874117 1.097149 2.157717 2.166972 4.098435 3.501995 5.113387 5.509547 4.698508 6.831303 7.731218 7.186429 6.185495 0.000000 2.695676 3.412028 4.680442 2.611683 6.648037 4.835321 4.420254 2.165855 1.096413 2.821369 4.030002 2.173432 4.678377 4.359931 2.765458 4.994616 5.842842 5.375785 3.772352 2.456654 0.000000 3.992889 2.717659 6.286051 3.347474 7.563405 5.053618 5.344903 2.165137 1.098069 3.495103 5.374076 2.157548 6.262077 6.076395 2.775369 6.562699 7.206052 6.478812 4.390775 2.464687 1.751640 0.000000 2.089684 2.644110 5.294243 5.814032 7.711435 8.123274 7.757761 2.156247 3.492586 1.098914 2.649005 4.071107 4.068009 4.954103 5.519541 6.433824 7.171776 6.581805 7.100295 2.474839 3.802142 4.303529 0.000000 2.110762 2.673609 4.403748 4.576442 6.075455 6.783962 6.618130 2.183653 2.847248 1.096534 2.619069 2.773881 4.057535 4.515229 4.182232 5.370636 5.842534 5.031981 5.846005 3.081081 3.252923 3.836782 1.756640 0.000000 2.098274 4.961153 3.952027 6.358169 7.255799 8.717770 7.810339 4.092004 4.959992 2.652523 1.097286 5.356172 2.140044 3.477185 6.537158 5.345879 6.220264 6.064257 7.510429 4.297701 4.786323 5.952994 2.425445 2.956490 0.000000 2.105670 4.946246 2.667154 5.204725 5.497090 7.439296 6.636559 4.069641 4.480693 2.637110 1.096586 4.410345 2.162233 2.827803 5.410337 4.005775 4.634652 4.339474 6.292190 4.633758 4.312225 5.571913 2.996237 2.377193 1.761973 0.000000 3.144919 3.388149 4.198106 2.667657 4.794259 4.682838 4.845526 2.820125 2.175115 2.720786 3.879949 1.095035 4.889317 4.635941 2.131889 4.585021 4.814896 3.791567 3.879006 3.811755 2.543631 3.071013 3.732016 2.159747 4.645563 3.481153 0.000000 4.326193 2.707622 5.955488 3.384676 6.028991 4.893656 5.688654 2.830932 2.173482 3.441211 5.287491 1.095834 6.439113 6.289951 2.143553 6.270014 6.420181 5.265948 4.470814 3.816787 3.080469 2.503500 4.268960 3.009636 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6.095177 6.180704 5.206640 5.250811 4.960024 3.849071 5.113326 1.542968 0.000000 5.448746 6.908024 3.053532 4.461973 1.480299 6.393754 5.740494 6.268170 5.681747 5.538442 4.957243 4.633472 5.172564 4.375378 4.765004 2.568770 1.542204 0.000000 5.956091 6.442537 5.253737 1.311721 6.461979 1.406959 1.406972 5.596737 4.084888 6.137873 6.607999 3.682264 6.508673 5.234283 2.420023 4.255930 4.990200 5.364436 0.000000 2.639600 2.169937 6.065405 5.067254 8.443639 6.826603 6.645635 1.123431 2.152765 2.157458 4.099843 3.533290 4.999382 5.272108 4.710704 6.573006 7.572097 7.144231 6.019742 0.000000 2.714439 3.426785 4.498931 2.729669 6.888847 4.662932 4.265198 2.162154 1.104859 2.800420 3.898750 2.168831 4.334746 3.873376 2.819232 4.584217 5.658519 5.509275 3.673599 2.428690 0.000000 4.029155 2.749367 6.158891 3.360091 7.840063 4.636764 5.070759 2.171550 1.113430 3.523990 5.359818 2.176078 6.024706 5.647006 2.740426 6.093110 6.970768 6.609828 4.136433 2.445244 1.783675 0.000000 2.176779 2.589288 5.543989 6.033477 7.438635 8.225907 7.878514 2.180765 3.528647 1.122888 2.944561 4.121167 4.389051 5.117431 5.619684 6.389776 7.067837 6.321458 7.245038 2.564566 3.845950 4.338083 0.000000 2.103345 2.758323 4.339811 4.638171 5.767248 6.932689 6.631292 2.176832 2.782963 1.104318 2.668952 2.786700 4.012390 4.270273 4.235075 4.942446 5.463547 4.635844 5.922725 3.073625 3.094330 3.815261 1.782215 0.000000 2.176041 5.346657 3.983143 6.598959 6.893975 8.985212 7.887422 4.390457 5.151128 2.947902 1.118701 5.593891 2.192029 3.511738 6.794527 5.314547 6.082623 5.735469 7.711066 4.558661 4.834238 6.156025 2.951468 3.184182 0.000000 2.099706 4.989785 2.646742 5.207332 5.188638 7.639378 6.637657 4.026855 4.343838 2.659048 1.106040 4.362563 2.154286 2.691555 5.423755 3.794089 4.414401 3.971626 6.368165 4.549818 4.043980 5.444807 3.169202 2.335787 1.794087 0.000000 3.399808 3.498841 4.055361 2.659185 4.813384 4.882793 4.888210 2.915250 2.183585 2.896392 4.000742 1.106433 4.792019 4.270152 2.155251 3.936935 4.354505 3.642053 3.966353 3.888738 2.480964 3.093463 3.867729 2.231935 4.891062 3.464953 0.000000 4.437689 2.674907 5.833939 3.431552 6.063950 5.035797 5.754039 2.816796 2.181438 3.463211 5.345857 1.107026 6.317522 5.925219 2.183359 5.654711 5.978499 5.132391 4.555658 3.830438 3.085146 2.570426 4.193511 2.993376 6.088622 4.930793 1.785100 0.000000 3.433563 7.104959 2.702411 6.496646 6.538629 8.756762 7.134838 5.885843 6.093910 4.671337 2.178398 6.402153 1.110015 2.187460 7.177735 4.157696 5.086436 5.344076 7.364046 6.015828 5.404568 7.087689 5.091364 4.736233 2.425124 2.558659 5.594398 7.180276 0.000000 2.700400 6.427362 3.438178 6.080307 7.574917 8.211675 6.610331 5.063211 5.292549 4.157634 2.187014 5.996245 1.110159 2.179698 6.772240 4.664006 5.919376 6.210975 6.863130 4.902140 4.488119 6.136230 4.638507 4.594872 2.605725 3.077278 5.449709 6.836652 1.780022 0.000000 1.029333 4.054741 4.535384 5.458517 7.801098 7.597974 6.663032 2.754178 3.471973 2.090558 2.094951 4.510401 2.769956 3.517907 5.634722 5.485825 6.618658 6.427375 6.440146 2.459933 3.039400 4.243526 2.505914 2.982033 2.500483 2.980330 4.266881 5.124979 3.721850 2.552849 0.000000 3.970783 7.333411 2.175560 4.976104 6.500154 6.871292 4.904322 5.933573 5.513384 5.269887 3.510960 5.824110 2.189827 1.120125 6.075369 2.897585 4.322415 5.141001 5.479277 6.007954 4.538300 6.313674 6.096971 5.347840 4.358222 3.768514 5.223011 6.844356 2.606829 2.422666 4.217177 0.000000 2.637281 5.612784 2.098996 3.589180 5.926867 5.749866 4.223633 4.236281 3.736199 3.732000 2.694194 4.068127 2.158329 1.106073 4.473012 2.648414 4.061997 4.454193 4.370778 4.439657 2.812035 4.589842 4.699705 3.796517 3.770821 2.857909 3.541576 5.084506 3.080351 2.567868 3.090546 1.795636 0.000000 4.016130 1.025975 7.271598 6.302051 8.499979 8.059778 8.348327 2.117770 3.413795 2.669444 5.122255 3.996932 6.466059 6.886662 5.427996 7.774906 8.370540 7.490501 7.425330 2.543900 4.247023 3.703828 2.345220 3.070863 5.285425 5.211606 4.295996 3.583800 7.292362 6.645686 4.205038 7.834139 6.193519 0.000000 4.577972 1.025441 7.471626 5.449484 8.570369 6.831206 7.464947 2.112892 2.686508 3.386387 5.864126 3.273516 7.006931 7.083436 4.420816 7.678131 8.310338 7.534312 6.420329 2.559558 3.701333 2.520018 3.580288 3.683612 6.300633 5.900865 3.980970 2.796571 7.957567 7.170601 4.783441 7.950959 6.198758 1.699815 0.000000 5.740109 5.032586 5.618622 2.133120 5.255974 3.167638 4.214770 4.769555 3.506020 5.265980 6.393905 2.171765 6.911216 5.989996 1.113720 4.829745 4.950467 4.449172 2.902174 5.627806 3.843111 3.732505 6.215042 4.686101 7.353809 5.839606 2.509272 2.447109 7.709791 7.522780 6.485148 6.698628 5.180818 5.986932 5.035854 0.000000 5.610779 4.514477 6.294938 2.170866 6.881819 2.689107 4.001696 4.202176 2.772335 5.159328 6.602784 2.176616 7.088810 6.245448 1.120353 5.662590 6.190931 5.879820 2.656500 4.804930 3.157536 2.482802 6.106318 4.938912 7.561505 6.331270 3.078648 2.538093 8.047038 7.455691 6.116734 6.852340 5.241182 5.538849 4.247317 1.794877 0.000000 4.535992 7.633296 1.031451 5.426480 4.501903 7.534221 5.897995 6.493497 6.173064 5.471322 3.529383 5.932935 2.768856 2.091028 6.284379 2.090348 2.715119 3.384299 6.172148 6.936024 5.499131 7.170692 6.195725 5.089829 4.231303 3.102992 4.990265 6.771160 2.549026 3.716943 5.198219 2.490009 2.977059 8.071406 8.391428 6.540570 7.303080 0.000000 5.484747 7.984271 2.173304 4.036710 4.661635 5.610414 3.778570 6.814221 5.934784 6.312512 5.087528 5.551612 4.311224 2.846896 5.263946 1.122819 2.179989 3.521156 4.331076 7.255937 5.160853 6.693354 7.299040 5.937542 6.072735 4.713150 4.873769 6.531752 4.577420 4.979880 6.104469 2.799321 3.063828 8.680410 8.496884 5.484896 6.181394 2.518951 0.000000 4.361657 6.315869 2.104159 2.539679 4.161483 4.584235 3.283608 5.249497 4.293915 4.895411 4.296548 3.767919 4.033934 2.688731 3.577335 1.108346 2.178494 2.780382 3.259615 5.827675 3.678219 5.084527 5.942691 4.444338 5.371691 3.817606 3.105621 4.737504 4.607791 4.764125 5.107537 3.202333 2.360571 7.066877 6.793465 3.847166 4.564892 2.980570 1.794905 0.000000 6.323122 8.579841 2.759134 5.432777 2.682554 7.154953 5.881914 7.680502 7.044988 6.856622 5.547912 6.266106 5.160803 4.184232 6.210244 2.197898 1.109114 2.165201 6.018073 8.368961 6.566031 7.963872 7.663166 6.151016 6.304697 4.764420 5.315396 6.974352 5.047954 6.142675 7.163625 4.539807 4.650302 9.152929 9.228931 6.046820 7.291434 2.542738 2.565925 3.106697 0.000000 6.575775 8.259156 3.439175 4.290258 2.744630 5.650768 4.666949 7.429159 6.490068 6.943085 6.180312 5.537820 5.904892 4.656771 5.091954 2.167738 1.110516 2.180791 4.682627 8.163856 6.074818 7.248704 7.886537 6.221037 7.106863 5.415867 4.781567 6.251771 6.097001 6.800478 7.424755 5.003395 4.730829 8.985604 8.739790 4.798168 6.105391 3.702593 2.431786 2.532930 1.780481 0.000000 4.811528 6.555765 2.690947 4.909639 2.111084 7.064156 6.292162 5.893208 5.566628 4.936509 4.134277 4.697093 4.474163 3.971452 5.155239 2.789154 2.160275 1.104312 5.940684 6.739839 5.393434 6.589573 5.608432 4.043422 4.797017 3.090301 3.610725 5.171397 4.557256 5.556923 5.797475 4.850134 4.181150 7.017701 7.296845 4.995038 6.268297 2.933273 3.831812 3.096440 2.498770 3.081620 0.000000 5.111647 6.093022 3.378663 3.586194 2.189218 5.526235 5.171872 5.527208 4.812758 5.021785 4.928031 3.632485 5.301611 4.457154 3.705050 2.765936 2.169429 1.118278 4.572800 6.452023 4.755713 5.674294 5.876135 4.111534 5.788942 3.997864 2.723026 4.106671 5.687796 6.263083 6.091917 5.283081 4.256035 6.761166 6.631383 3.349841 4.811907 3.980941 3.751066 2.511363 3.081626 2.529737 1.783343 0.000000 6.941721 7.790048 4.993005 6.153548 1.025225 7.879292 7.622474 7.497818 7.097058 6.715401 6.391316 5.855561 6.871222 6.331261 6.080560 4.662680 3.402808 2.117010 7.066954 8.496911 7.173764 7.994563 7.278644 5.662246 6.939538 5.298352 4.921490 5.992304 6.899179 7.954979 7.963831 7.150286 6.445403 8.249851 8.421836 5.481309 7.129853 5.121098 5.548445 4.865397 3.592379 3.733266 2.405611 2.602673 0.000000 7.505798 8.466464 4.999866 5.664476 1.026328 7.034387 6.746183 8.032146 7.320420 7.442876 7.051070 6.033098 7.250710 6.371897 5.833223 4.204888 2.760403 2.110324 6.314931 8.983518 7.266175 8.117998 8.188726 6.461505 7.780088 6.034553 5.208341 6.335842 7.342575 8.289547 8.495057 7.009094 6.436096 9.081364 8.982905 5.157070 6.856260 5.163648 4.851574 4.412529 3.039797 2.588748 2.996243 2.543843 1.694387 0.000000 7.321504 6.719460 7.061532 2.699686 7.325141 1.016103 3.280531 6.292408 4.776359 7.126539 8.138263 4.136878 8.304836 7.147475 2.629852 6.036631 6.440873 6.489412 2.097353 6.803076 4.814104 4.478089 8.148222 6.843387 9.190430 7.815146 4.748552 4.584909 9.192071 8.682416 7.822535 7.510028 6.230936 7.744323 6.430967 2.694583 2.208794 7.994428 6.236634 5.018400 7.518107 5.988390 7.165134 5.525933 7.769048 7.014218 0.000000 7.824537 7.779727 7.315507 3.294668 8.234750 1.017979 2.544531 7.105808 5.566318 7.920836 8.613205 5.275914 8.488749 7.217109 3.856158 6.252083 6.887953 7.295252 2.108348 7.405352 5.293161 5.229028 8.990709 7.786397 9.703878 8.435040 5.811016 5.936381 9.373208 8.722282 8.186335 7.321470 6.333263 8.795118 7.508470 4.172386 3.495810 8.201938 6.152168 5.321074 7.885398 6.382727 7.965550 6.475005 8.831775 7.916504 1.742970 0.000000 5.632913 7.263901 4.225251 2.488677 6.555349 3.256110 1.019861 6.095658 4.806038 6.291367 6.001039 4.739357 5.441214 4.008690 3.957362 3.319998 4.459439 5.315471 2.051080 6.337359 3.974107 5.108326 7.400946 6.193967 7.106634 5.912958 4.674254 5.796193 6.190726 5.700464 6.012111 3.897136 3.369048 8.139802 7.444581 4.524336 4.426277 5.010035 2.974947 2.655700 5.270857 4.306386 5.749323 4.878273 7.319932 6.542088 4.112359 3.539632 0.000000 7.252477 8.382830 5.729307 3.197606 7.233217 2.575749 1.019731 7.376017 5.936280 7.750810 7.673594 5.668174 7.163740 5.703194 4.487956 4.571075 5.345398 6.220987 2.098122 7.661121 5.281793 6.019119 8.872167 7.577282 8.787789 7.496922 5.761701 6.601624 7.877276 7.439056 7.648562 5.551557 5.088235 9.331868 8.408589 4.823929 4.726511 6.449566 4.115024 3.939214 6.162228 4.836728 6.878841 5.724308 8.033998 6.974327 3.554694 2.527081 1.740670 0.000000 0.2710054 0.2545277 0.1822190 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= 241 242 242 242 242 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 15576 NPrTT= 76737 LenC2= 13979 LenP2D= 42966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.94D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -857.374176253782 -857.425197117803 -0.051020864021 -857.829914089877 -0.404716972074 -857.729388633713 0.100525456164 -857.909947588287 -0.180558954574 -857.916977518125 -0.007029929839 -857.917208628382 -0.000231110256 -857.917223752842 -0.000015124460 -857.917224803667 -0.000001050825 -857.917276754232 -0.000051950566 -857.917277030615 -0.000000276383 -857.917277022150 0.000000008466 -857.917277071196 -0.000000049046 -857.917277078136 -0.000000006940 -857.917277078330 -0.000000000194 -857.917277078345 -0.000000000015 -857.917277078 16 8.547512575761e+02 -5.187959958950e+03 1.881265864904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.05269862e-01 1.01632724e+00 -1.19340078e+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 50 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011799429 0.006116842 0.002741620 0.004569418 0.006445385 0.008482214 0.003051604 0.011366017 0.001797646 0.008713170 -0.005844311 -0.000442276 -0.009947607 -0.001954139 0.014846313 -0.013488026 0.023385767 0.011277970 -0.016406332 -0.014967788 -0.021270527 -0.015041548 -0.003445311 0.004458262 0.003366132 -0.003275743 0.004501947 0.003438225 0.007892521 -0.008302570 -0.002233810 -0.010089237 -0.004689077 0.000219710 0.001312089 -0.002552417 -0.000434578 0.004400988 -0.001048261 0.010339809 -0.005058968 0.003725664 0.004058258 -0.009527460 -0.003561311 -0.010094527 0.003352057 0.008475505 0.006622319 0.001319476 -0.000505193 0.002275229 -0.002288043 -0.004435245 0.004275307 -0.006837432 -0.004495844 0.002679944 -0.006412572 -0.016392899 -0.004202551 -0.004886512 -0.000745803 0.002867668 0.009633793 -0.002620017 0.015875154 -0.001838734 0.008583147 -0.004454842 0.002050971 0.001956919 0.012703981 -0.009655161 0.006927789 -0.005271195 0.003746586 0.002260435 -0.001098058 -0.006277087 0.000488311 0.005471800 0.002859200 0.005315306 -0.000478342 -0.007221544 0.003271574 0.005007574 -0.001187668 -0.006651098 0.003691811 0.000742442 -0.010479139 -0.003893064 -0.008721703 -0.014165290 -0.000069030 0.006705856 0.002162848 0.008819258 -0.006424013 0.007853079 -0.002518371 0.012742421 0.000293507 -0.006132914 0.003828687 0.011576318 0.002534246 0.013314319 -0.001681799 -0.000207573 -0.008757147 0.007334753 -0.009249258 -0.006832646 -0.012537652 0.004865554 0.006526841 -0.002177968 -0.001192300 -0.005360538 0.005729809 -0.007663968 0.002554403 -0.002237994 0.005566182 -0.003384871 -0.001891083 0.008266748 0.007909854 -0.013527121 0.003549904 0.002793226 0.012223416 -0.012588584 -0.001135870 -0.002704553 0.003307167 -0.001588346 0.000489493 -0.001716091 0.001853299 0.000158239 0.005242556 0.000408787 0.003161755 -0.001196730 -0.000288983 -0.000978700 0.023385767 0.007253753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.943506478429 -857.943522273441 -0.000015795012 -857.943522299419 -0.000000025978 -857.943522362963 -0.000000063544 -857.943522368290 -0.000000005327 -857.943522369347 -0.000000001057 -857.943522369369 -0.000000000022 -857.943522369400 -0.000000000031 -857.943522369 8 8.535294798090e+02 -5.146597503811e+03 1.861320093231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428579. IVT= 212186 IEndB= 212186 NGot= 939524096 MDV= 431192530 LenX= 431192530 LenY= 431128585 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= 31878 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 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 -14.006033 -13.994951 -13.959763 -13.957751 -13.953855 -13.950398 -13.948029 -9.986107 -9.910036 -9.903676 -9.897646 -9.895225 -9.890789 -9.889754 -9.887518 -9.876133 -9.867552 -9.862766 -9.861819 -0.880886 -0.806856 -0.794153 -0.786970 -0.780853 -0.776007 -0.772060 -0.684956 -0.676924 -0.651235 -0.626372 -0.591982 -0.565953 -0.547633 -0.544823 -0.519832 -0.504536 -0.497947 -0.484006 -0.481243 -0.465447 -0.431840 -0.420994 -0.417891 -0.413432 -0.406774 -0.397958 -0.397163 -0.393235 -0.384704 -0.379995 -0.371900 -0.367617 -0.359781 -0.336959 -0.330074 -0.327582 -0.324181 -0.314477 -0.310903 -0.301109 -0.293913 -0.286776 -0.277110 -0.273639 -0.267789 -0.265773 -0.264985 -0.261295 -0.254221 -0.215447 -0.182368 -0.172203 -0.162233 -0.152501 -0.148144 -0.142422 0.021621 0.048017 0.075423 0.076142 0.078317 0.084355 0.091416 0.095738 0.102756 0.113433 0.115056 0.121901 0.127091 0.131226 0.135404 0.141095 0.143593 0.149390 0.153641 0.154773 0.161768 0.163299 0.170568 0.178395 0.179326 0.188619 0.190830 0.193020 0.195458 0.200466 0.202805 0.207370 0.211260 0.214600 0.217234 0.224134 0.225302 0.226040 0.231864 0.234938 0.241635 0.245961 0.251246 0.254220 0.263407 0.266287 0.271755 0.278132 0.286414 0.294246 0.304646 0.314436 0.325728 0.332085 0.340230 0.342902 0.343916 0.353626 0.362732 0.368963 0.372816 0.379825 0.385213 0.388229 0.392429 0.400067 0.413129 0.423094 0.430200 0.439909 0.443352 0.448060 0.454999 0.458422 0.461109 0.467545 0.470761 0.475009 0.485102 0.505387 0.516479 0.518371 0.522006 0.525159 0.532093 0.537476 0.555312 0.557370 0.574874 0.582243 0.605900 0.626818 0.641464 0.659037 0.675159 0.689254 0.709450 0.738917 0.757513 0.759787 0.769134 0.790620 0.797854 0.805561 0.822955 0.832981 0.855605 0.874597 0.885598 0.909769 0.916794 0.928364 0.930368 0.941199 0.952222 0.956397 0.965313 0.983230 0.990814 1.002496 1.005657 1.007922 1.021763 1.030866 1.036762 1.052797 1.058174 1.065812 1.078054 1.084556 1.089899 1.112943 1.119644 1.127615 1.145350 1.154357 1.170454 1.181902 1.200787 1.216030 1.235397 1.272665 1.279263 1.297982 1.304722 1.326606 1.336400 1.369771 1.393920 1.421034 1.446308 1.451624 1.461873 1.496001 1.527718 1.570920 1.594285 22.401708 22.502994 22.536083 22.562720 22.596195 22.618428 22.651969 22.671484 22.682544 22.689540 22.692778 22.719032 31.428915 31.489902 31.500726 31.504338 31.529148 31.538918 31.582481 22.047413 22.047094 22.049093 22.049568 22.049205 22.050227 22.046979 15.961167 15.960413 15.959010 15.958339 15.959234 15.959043 15.960131 15.958608 15.957427 15.957519 15.957415 15.957164 1.856520 1.696643 1.729350 1.980493 1.801434 1.928683 1.791661 1.471435 1.473677 1.524987 1.599339 1.536057 1.564898 1.509644 1.493784 1.429938 1.315874 1.326880 1.414724 1.389190 1.371430 1.193268 1.178308 1.508655 1.136126 1.177953 1.163745 1.261326 1.222266 1.177206 1.144876 1.096633 1.280740 1.183219 1.288038 1.214601 1.336128 1.291521 1.293835 1.254131 1.233257 1.269548 1.214455 1.225824 1.347147 1.143541 1.269598 1.310173 1.337991 1.243101 1.688858 1.801447 1.694092 1.610089 1.607607 1.638466 1.675280 1.899932 1.274411 1.210938 1.132673 1.250396 1.208898 1.123557 1.102710 1.151667 1.058160 1.240586 1.096725 1.226631 1.112670 1.115024 1.286848 1.201773 1.323143 1.228227 1.289223 1.315103 1.315385 1.429591 1.169574 1.184001 1.434368 1.252485 1.400474 1.475001 1.363730 1.502655 1.368056 1.272163 1.525622 1.429985 1.454833 1.553038 1.374463 1.449086 1.412137 1.531539 1.412120 1.276541 1.403311 1.481354 1.565326 1.553657 1.617919 1.495022 1.229638 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-0.59106 -0.17932 0.16021 -1.24168 0.77561 0.08405 0.68508 -0.22242 0.23415 -0.25581 -0.17506 -0.13665 -0.02565 -0.10740 -0.04470 0.15148 0.09627 0.05786 -0.04932 -0.06285 0.06605 0.09469 -0.06852 -0.04109 -0.03484 0.04100 -0.04241 -0.01948 0.05683 -0.01580 0.04624 -0.14003 -0.23910 0.05665 0.17909 -0.01959 0.19348 0.20766 -0.27689 -0.03366 -0.20284 -0.04962 0.23433 0.01154 0.58836 -0.03001 -0.32392 -0.14552 0.07255 -0.02111 -0.01131 0.00989 0.01151 -0.01275 -0.00151 -0.00340 0.00404 0.00734 0.00466 -0.00364 0.00684 -0.02078 0.00226 -0.00025 0.00297 0.00036 0.01279 -0.02283 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15931 0.83109 0.82813 0.75481 1.13853 0.95675 0.96145 0.34048 0.15352 0.17628 1.15932 0.83116 0.82802 0.80993 1.04994 0.93123 1.09177 0.34550 0.17324 0.40536 1.15936 0.83102 0.83172 0.77080 0.98557 0.94534 1.11055 0.18991 0.12538 0.35628 1.15966 0.83049 0.86844 0.73542 0.93891 1.08802 0.92035 0.18050 0.31136 0.08585 1.15933 0.83118 0.83318 0.77036 0.94976 1.20301 0.91672 0.19248 0.54536 0.17127 1.15909 0.83140 0.81998 0.72239 1.17781 0.96114 1.00758 0.52729 0.20914 0.24004 1.15915 0.83128 0.82459 0.74488 1.02089 1.01126 1.09989 0.25182 0.29191 0.40567 1.17443 0.81407 0.73030 0.58677 0.87777 0.84097 0.84298 0.11682 0.06337 0.03295 1.17430 0.81418 0.72575 0.61885 0.85687 0.90575 0.89500 0.03240 0.15132 0.17904 1.17435 0.81420 0.73272 0.62488 0.92813 0.84360 0.85262 0.24055 0.05974 0.13282 1.17434 0.81427 0.73199 0.61869 0.91242 0.80468 0.90719 0.18812 0.05371 0.14624 1.17429 0.81417 0.72429 0.62672 0.85672 0.91393 0.88883 0.04964 0.19717 0.15625 1.17433 0.81413 0.72708 0.62569 0.87040 0.89241 0.88518 0.10354 0.17696 0.15204 1.17434 0.81426 0.73097 0.62276 0.84022 0.94824 0.83703 0.06533 0.21101 0.11245 1.17435 0.81422 0.72951 0.66075 0.89003 0.86725 0.86728 0.14449 0.18001 0.13050 1.17433 0.81422 0.72719 0.64731 0.83032 0.90938 0.88860 0.08104 0.18738 0.12463 1.17432 0.81418 0.72705 0.61083 0.88225 0.91117 0.85825 0.16086 0.19294 0.05181 1.17435 0.81431 0.73234 0.61152 0.88444 0.92877 0.80215 0.13933 0.23402 0.05362 1.17447 0.81458 0.78474 0.18932 0.84789 0.81650 0.85373 0.13805 0.10658 0.04974 0.51700 0.30770 0.50853 0.25044 0.51438 0.31998 0.51406 0.31863 0.51552 0.24945 0.51513 0.30313 0.51131 0.25617 0.51362 0.26716 0.51155 0.27619 0.51295 0.30092 0.51313 0.30276 0.50778 0.26173 0.51475 0.31014 0.51049 0.24548 0.50399 0.23850 0.50359 0.23538 0.51409 0.27468 0.51224 0.32438 0.50829 0.26427 0.51420 0.32725 0.50811 0.21628 0.51159 0.28559 0.51352 0.30769 0.51430 0.25787 0.51403 0.30003 0.50442 0.22965 0.50442 0.24484 0.49446 0.17574 0.49346 0.19945 0.49023 0.18483 0.49628 0.21524 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 50 N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300348 -0.625445 -0.305949 -0.118993 -0.572658 -0.655850 -0.641346 -0.080409 -0.353456 -0.403587 -0.351651 -0.402010 -0.421774 -0.356617 -0.458396 -0.384401 -0.383657 -0.374845 0.224401 0.175298 0.241027 0.165638 0.167310 0.235023 0.181731 0.232523 0.219222 0.212252 0.186129 0.184109 0.230482 0.175110 0.244029 0.257513 0.261021 0.211229 0.163383 0.227442 0.158551 0.275612 0.202817 0.178795 0.227831 0.185932 0.265936 0.250733 0.329801 0.307095 0.324936 0.288480 0.00000 -1.47445918e-01 1.32558391e+00 -9.18480123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3748 3.3693 -2.3345 4.1162 -102.8321 -105.8489 -116.3963 -10.5534 7.1850 1.9311 5.5270 2.5102 -8.0372 -10.5534 7.1850 1.9311 31.0200 94.4529 8.4911 -6.6908 56.7121 -36.0964 -27.2058 21.6908 -43.5219 -0.2456 -3553.2053 -3121.4269 -1560.2419 -54.5043 120.0285 -174.8976 186.0955 -15.1858 214.7079 -1167.1045 -833.2670 -907.6827 89.0671 139.8618 -144.9153 0 -857.9435224 4.55E-9 1.471E-5 4.1091911,1.8662964,-5.9754876,-7.8461775,5.3418835,1.4357037 C01 [X(C12H31N7)] -0.1474459 1.3255839 -0.9184801 @ -0.000003363 0.000001312 -0.000022044 -0.000004690 0.000012620 0.000028492 -0.000010612 -0.000017539 -0.000013185 0.000014818 0.000020183 0.000061965 0.000002059 0.000009965 0.000020665 -0.000031570 -0.000001602 0.000026088 -0.000011876 -0.000040661 -0.000018877 -0.000004051 -0.000041340 -0.000024281 -0.000006903 0.000016423 -0.000007498 0.000006562 0.000009229 0.000010300 -0.000008963 -0.000024052 -0.000009479 0.000025215 0.000001645 0.000023998 -0.000000748 0.000015405 -0.000005528 -0.000006449 -0.000005278 0.000031063 -0.000030561 -0.000060216 -0.000054654 -0.000017024 -0.000005428 -0.000009410 0.000029942 0.000018772 0.000002792 -0.000005088 -0.000010977 -0.000014012 0.000006849 0.000021906 -0.000007014 0.000004264 0.000000956 -0.000007811 -0.000006439 -0.000005455 -0.000003035 0.000001291 -0.000004748 0.000004612 0.000001333 -0.000006433 -0.000009428 0.000006561 0.000008274 -0.000008492 -0.000003201 0.000002264 -0.000009441 0.000002543 0.000003086 0.000002702 -0.000007406 0.000009943 -0.000015261 0.000005092 -0.000001666 -0.000001791 -0.000000032 -0.000002536 -0.000000787 -0.000005544 0.000002175 -0.000013423 0.000000286 0.000007506 -0.000007126 -0.000000520 -0.000003384 -0.000016124 0.000004699 0.000005744 0.000001943 0.000013372 -0.000001356 -0.000005184 0.000006025 0.000007273 -0.000009437 0.000002676 0.000007801 0.000019821 0.000004888 0.000019209 0.000009253 0.000009574 0.000010714 -0.000001323 -0.000000537 0.000004065 0.000019426 0.000000462 -0.000007508 0.000004205 0.000004076 -0.000003634 0.000004622 -0.000010259 0.000003338 0.000006481 0.000008236 -0.000006269 -0.000003241 0.000004515 0.000006196 0.000002672 -0.000001442 -0.000006201 -0.000000849 0.000010562 -0.000010591 0.000006091 0.000008784 0.000015158 0.000004655 0.000002300 0.000001135 -0.000001908 -0.000002804 0.000012120 -0.000001769 -0.000006902 0.000012457 0.000010569 242.17529999999988 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000003428 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H31N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.17529999999988 0 1 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29056.inp" -scrdir="/scratch/" chk=000003428-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 000003428 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 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000241 0.000072 0.093961 0.024507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.572590e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.8043757759 252 580 252 76 76 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 50 50 50 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 0 242.17529999999988 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764722 0.000000 3.821775 6.761846 0.000000 4.863385 5.344197 4.446463 0.000000 6.801258 7.961369 4.387413 5.652180 0.000000 7.143202 7.040817 6.625195 2.435725 7.324881 0.000000 6.274729 7.411439 5.084563 2.351796 6.882840 2.347056 0.000000 2.491035 1.481483 5.599563 4.503529 7.500667 6.406731 6.370486 0.000000 3.072685 2.488842 5.177571 3.049550 6.950938 4.859065 4.948669 1.548090 0.000000 1.472559 2.457907 4.708905 4.930890 6.757515 7.155224 6.759274 1.549070 2.583302 0.000000 1.477595 4.968850 3.080485 5.516328 6.236485 7.898996 6.773581 3.846418 4.325045 2.515432 0.000000 3.815626 3.051609 4.951234 2.479537 5.752894 4.385705 4.775294 2.612311 1.542616 3.174554 4.718827 0.000000 2.487660 6.205909 2.492532 5.625932 6.503969 7.883362 6.348467 4.909815 5.063161 3.832662 1.544604 5.497184 0.000000 3.069064 6.405434 1.479306 4.489489 5.781729 6.637032 4.947395 5.063609 4.736807 4.280445 2.557163 4.961071 1.543909 0.000000 4.991543 4.433524 5.294027 1.478724 5.805345 2.913494 3.714902 3.968521 2.559053 4.614982 5.808322 1.543671 6.283067 5.399723 0.000000 4.740169 7.109029 1.481324 3.639003 3.868640 5.563236 4.060196 6.018698 5.234589 5.424711 4.323449 4.735546 3.837355 2.499204 4.651767 0.000000 5.750833 7.725558 2.496645 4.361288 2.486485 6.115411 4.994725 6.849655 6.095177 6.180704 5.206641 5.250811 4.960025 3.849072 5.113326 1.542968 0.000000 5.448746 6.908024 3.053532 4.461973 1.480299 6.393754 5.740494 6.268171 5.681747 5.538442 4.957244 4.633472 5.172564 4.375378 4.765004 2.568770 1.542204 0.000000 5.956091 6.442537 5.253737 1.311721 6.461979 1.406958 1.406973 5.596737 4.084887 6.137873 6.607999 3.682264 6.508673 5.234284 2.420023 4.255930 4.990200 5.364436 0.000000 2.639600 2.169936 6.065406 5.067254 8.443639 6.826603 6.645635 1.123431 2.152765 2.157458 4.099843 3.533290 4.999383 5.272108 4.710704 6.573007 7.572097 7.144231 6.019742 0.000000 2.714438 3.426785 4.498931 2.729669 6.888847 4.662933 4.265198 2.162154 1.104859 2.800420 3.898749 2.168831 4.334746 3.873375 2.819232 4.584217 5.658519 5.509274 3.673599 2.428690 0.000000 4.029155 2.749367 6.158892 3.360091 7.840064 4.636764 5.070759 2.171550 1.113430 3.523990 5.359818 2.176079 6.024706 5.647007 2.740426 6.093111 6.970768 6.609828 4.136433 2.445244 1.783676 0.000000 2.176780 2.589288 5.543989 6.033477 7.438635 8.225907 7.878514 2.180765 3.528647 1.122888 2.944561 4.121167 4.389051 5.117431 5.619684 6.389777 7.067837 6.321458 7.245038 2.564566 3.845950 4.338083 0.000000 2.103344 2.758323 4.339811 4.638171 5.767248 6.932690 6.631292 2.176832 2.782963 1.104317 2.668952 2.786700 4.012390 4.270272 4.235076 4.942446 5.463547 4.635844 5.922725 3.073626 3.094329 3.815262 1.782215 0.000000 2.176042 5.346657 3.983144 6.598959 6.893975 8.985212 7.887422 4.390457 5.151128 2.947902 1.118701 5.593891 2.192029 3.511738 6.794527 5.314547 6.082624 5.735469 7.711066 4.558662 4.834238 6.156026 2.951468 3.184182 0.000000 2.099706 4.989785 2.646742 5.207332 5.188638 7.639378 6.637657 4.026855 4.343838 2.659047 1.106040 4.362563 2.154286 2.691555 5.423755 3.794089 4.414401 3.971626 6.368165 4.549819 4.043980 5.444807 3.169202 2.335786 1.794087 0.000000 3.399809 3.498841 4.055362 2.659185 4.813384 4.882793 4.888210 2.915250 2.183585 2.896393 4.000743 1.106432 4.792019 4.270152 2.155251 3.936936 4.354505 3.642053 3.966352 3.888738 2.480964 3.093463 3.867729 2.231935 4.891063 3.464953 0.000000 4.437690 2.674907 5.833939 3.431551 6.063950 5.035796 5.754039 2.816796 2.181438 3.463211 5.345857 1.107026 6.317522 5.925219 2.183358 5.654711 5.978499 5.132391 4.555657 3.830438 3.085146 2.570426 4.193512 2.993377 6.088622 4.930793 1.785099 0.000000 3.433563 7.104958 2.702410 6.496645 6.538628 8.756762 7.134837 5.885843 6.093909 4.671336 2.178398 6.402152 1.110014 2.187459 7.177735 4.157696 5.086435 5.344076 7.364046 6.015829 5.404567 7.087688 5.091365 4.736232 2.425124 2.558659 5.594398 7.180276 0.000000 2.700400 6.427362 3.438177 6.080307 7.574916 8.211675 6.610331 5.063212 5.292549 4.157635 2.187014 5.996245 1.110159 2.179698 6.772240 4.664006 5.919375 6.210975 6.863130 4.902141 4.488119 6.136230 4.638508 4.594872 2.605726 3.077278 5.449709 6.836652 1.780021 0.000000 1.029332 4.054741 4.535384 5.458517 7.801098 7.597975 6.663032 2.754179 3.471973 2.090558 2.094950 4.510401 2.769955 3.517906 5.634722 5.485825 6.618657 6.427375 6.440146 2.459934 3.039400 4.243526 2.505915 2.982033 2.500483 2.980329 4.266881 5.124979 3.721849 2.552849 0.000000 3.970784 7.333412 2.175560 4.976103 6.500154 6.871292 4.904322 5.933574 5.513384 5.269887 3.510961 5.824110 2.189828 1.120125 6.075369 2.897585 4.322415 5.141001 5.479277 6.007955 4.538300 6.313674 6.096972 5.347840 4.358222 3.768514 5.223011 6.844356 2.606829 2.422666 4.217177 0.000000 2.637282 5.612784 2.098995 3.589180 5.926867 5.749866 4.223634 4.236282 3.736199 3.731999 2.694194 4.068127 2.158329 1.106073 4.473012 2.648413 4.061997 4.454193 4.370778 4.439658 2.812034 4.589842 4.699705 3.796516 3.770821 2.857909 3.541576 5.084506 3.080351 2.567868 3.090546 1.795636 0.000000 4.016130 1.025976 7.271598 6.302051 8.499979 8.059778 8.348327 2.117770 3.413795 2.669444 5.122254 3.996932 6.466058 6.886661 5.427996 7.774906 8.370540 7.490501 7.425330 2.543899 4.247023 3.703828 2.345220 3.070863 5.285425 5.211606 4.295996 3.583801 7.292361 6.645686 4.205038 7.834139 6.193519 0.000000 4.577972 1.025441 7.471627 5.449484 8.570369 6.831206 7.464947 2.112891 2.686509 3.386388 5.864127 3.273516 7.006931 7.083437 4.420816 7.678131 8.310338 7.534313 6.420329 2.559557 3.701333 2.520018 3.580288 3.683613 6.300634 5.900865 3.980971 2.796572 7.957567 7.170602 4.783441 7.950960 6.198758 1.699816 0.000000 5.740110 5.032587 5.618622 2.133120 5.255973 3.167638 4.214771 4.769556 3.506021 5.265980 6.393905 2.171766 6.911216 5.989996 1.113720 4.829745 4.950466 4.449172 2.902173 5.627806 3.843111 3.732506 6.215042 4.686101 7.353809 5.839606 2.509272 2.447108 7.709790 7.522780 6.485148 6.698628 5.180818 5.986932 5.035855 0.000000 5.610779 4.514476 6.294939 2.170866 6.881819 2.689107 4.001696 4.202176 2.772335 5.159328 6.602785 2.176617 7.088810 6.245448 1.120353 5.662590 6.190931 5.879820 2.656500 4.804929 3.157537 2.482802 6.106318 4.938913 7.561505 6.331270 3.078648 2.538092 8.047037 7.455691 6.116734 6.852341 5.241182 5.538849 4.247317 1.794878 0.000000 4.535992 7.633296 1.031450 5.426479 4.501903 7.534220 5.897995 6.493497 6.173063 5.471321 3.529383 5.932934 2.768856 2.091028 6.284379 2.090347 2.715119 3.384299 6.172148 6.936024 5.499130 7.170692 6.195725 5.089828 4.231303 3.102991 4.990265 6.771159 2.549025 3.716943 5.198218 2.490009 2.977058 8.071405 8.391428 6.540569 7.303079 0.000000 5.484748 7.984271 2.173304 4.036709 4.661635 5.610414 3.778570 6.814222 5.934783 6.312512 5.087528 5.551611 4.311225 2.846896 5.263946 1.122819 2.179988 3.521155 4.331076 7.255937 5.160853 6.693354 7.299040 5.937541 6.072735 4.713150 4.873768 6.531752 4.577420 4.979880 6.104469 2.799321 3.063827 8.680409 8.496884 5.484895 6.181394 2.518951 0.000000 4.361657 6.315868 2.104159 2.539678 4.161484 4.584234 3.283608 5.249497 4.293914 4.895411 4.296549 3.767919 4.033934 2.688731 3.577334 1.108346 2.178494 2.780382 3.259615 5.827675 3.678219 5.084527 5.942691 4.444338 5.371691 3.817606 3.105621 4.737504 4.607790 4.764125 5.107536 3.202332 2.360570 7.066877 6.793465 3.847166 4.564892 2.980570 1.794904 0.000000 6.323123 8.579842 2.759134 5.432777 2.682554 7.154953 5.881915 7.680502 7.044989 6.856622 5.547913 6.266106 5.160804 4.184233 6.210244 2.197898 1.109114 2.165200 6.018073 8.368961 6.566031 7.963873 7.663166 6.151016 6.304697 4.764420 5.315396 6.974352 5.047954 6.142675 7.163625 4.539807 4.650301 9.152929 9.228932 6.046819 7.291435 2.542738 2.565925 3.106698 0.000000 6.575776 8.259156 3.439175 4.290258 2.744630 5.650768 4.666950 7.429160 6.490068 6.943085 6.180313 5.537820 5.904892 4.656772 5.091954 2.167738 1.110516 2.180790 4.682627 8.163856 6.074818 7.248704 7.886538 6.221037 7.106863 5.415867 4.781567 6.251771 6.097001 6.800478 7.424755 5.003395 4.730829 8.985604 8.739790 4.798168 6.105391 3.702593 2.431786 2.532931 1.780481 0.000000 4.811529 6.555766 2.690947 4.909639 2.111084 7.064155 6.292162 5.893208 5.566629 4.936509 4.134278 4.697093 4.474164 3.971453 5.155238 2.789155 2.160276 1.104312 5.940684 6.739840 5.393434 6.589573 5.608433 4.043422 4.797017 3.090301 3.610725 5.171397 4.557256 5.556923 5.797474 4.850134 4.181149 7.017701 7.296846 4.995037 6.268298 2.933273 3.831812 3.096441 2.498770 3.081620 0.000000 5.111648 6.093022 3.378664 3.586193 2.189218 5.526234 5.171872 5.527209 4.812758 5.021785 4.928032 3.632485 5.301611 4.457155 3.705050 2.765937 2.169429 1.118278 4.572800 6.452023 4.755713 5.674295 5.876135 4.111534 5.788942 3.997864 2.723026 4.106671 5.687796 6.263084 6.091917 5.283081 4.256035 6.761167 6.631383 3.349840 4.811907 3.980941 3.751066 2.511364 3.081626 2.529737 1.783344 0.000000 6.941722 7.790049 4.993006 6.153548 1.025225 7.879292 7.622474 7.497818 7.097058 6.715401 6.391317 5.855561 6.871222 6.331262 6.080560 4.662681 3.402809 2.117011 7.066954 8.496911 7.173764 7.994564 7.278644 5.662246 6.939538 5.298353 4.921491 5.992304 6.899178 7.954979 7.963831 7.150286 6.445403 8.249851 8.421836 5.481308 7.129853 5.121098 5.548445 4.865397 3.592380 3.733266 2.405611 2.602673 0.000000 7.505798 8.466464 4.999866 5.664476 1.026328 7.034387 6.746184 8.032146 7.320421 7.442876 7.051070 6.033098 7.250710 6.371898 5.833223 4.204888 2.760403 2.110324 6.314931 8.983518 7.266175 8.117998 8.188726 6.461505 7.780088 6.034553 5.208341 6.335842 7.342575 8.289547 8.495057 7.009094 6.436095 9.081364 8.982905 5.157070 6.856261 5.163648 4.851574 4.412530 3.039797 2.588748 2.996243 2.543843 1.694386 0.000000 7.321504 6.719459 7.061532 2.699686 7.325141 1.016103 3.280530 6.292408 4.776359 7.126539 8.138264 4.136878 8.304836 7.147476 2.629852 6.036631 6.440873 6.489412 2.097352 6.803075 4.814105 4.478089 8.148222 6.843388 9.190430 7.815146 4.748552 4.584909 9.192070 8.682416 7.822535 7.510028 6.230936 7.744323 6.430967 2.694583 2.208794 7.994428 6.236633 5.018400 7.518107 5.988391 7.165134 5.525933 7.769048 7.014218 0.000000 7.824536 7.779726 7.315507 3.294668 8.234750 1.017979 2.544530 7.105808 5.566317 7.920835 8.613205 5.275914 8.488749 7.217109 3.856158 6.252082 6.887952 7.295251 2.108348 7.405352 5.293161 5.229028 8.990708 7.786396 9.703878 8.435040 5.811016 5.936380 9.373207 8.722282 8.186335 7.321469 6.333262 8.795118 7.508470 4.172386 3.495810 8.201937 6.152167 5.321073 7.885398 6.382727 7.965549 6.475004 8.831775 7.916504 1.742969 0.000000 5.632913 7.263900 4.225251 2.488677 6.555349 3.256110 1.019861 6.095658 4.806037 6.291367 6.001039 4.739356 5.441214 4.008690 3.957362 3.319998 4.459439 5.315470 2.051080 6.337359 3.974107 5.108325 7.400945 6.193967 7.106634 5.912958 4.674253 5.796192 6.190725 5.700464 6.012110 3.897135 3.369048 8.139802 7.444580 4.524336 4.426276 5.010035 2.974946 2.655700 5.270857 4.306387 5.749323 4.878273 7.319932 6.542088 4.112358 3.539632 0.000000 7.252477 8.382830 5.729307 3.197606 7.233217 2.575749 1.019731 7.376017 5.936280 7.750810 7.673594 5.668174 7.163740 5.703194 4.487956 4.571074 5.345398 6.220986 2.098123 7.661122 5.281793 6.019119 8.872167 7.577282 8.787789 7.496922 5.761701 6.601623 7.877275 7.439055 7.648562 5.551556 5.088235 9.331868 8.408589 4.823929 4.726511 6.449566 4.115024 3.939213 6.162228 4.836729 6.878841 5.724308 8.033999 6.974328 3.554695 2.527081 1.740669 0.000000 C12H31N7 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 0 242.17529999999988 AuxInfo=1/0/N:12,17,13,9,18,16,14,11,15,10,8,19,5,2,6,7,3,1,4/E:(15,16)/CRV:12.3,19.2/rA:50NNNN2NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1;s9;s11;s3s13;s4s12;s3;s16;s5s17;s4s6s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s2;s2;s15;s15;s3;s16;s16;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2710054 0.2545277 0.1822190 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= 15576 NPrTT= 76737 LenC2= 13979 LenP2D= 42966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.94D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -857.441668668549 -857.500811724399 -0.059143055850 -857.863001889265 -0.362190164866 -857.780967057053 0.082034832211 -857.938494679830 -0.157527622777 -857.943455698119 -0.004961018289 -857.943665830250 -0.000210132132 -857.943681564727 -0.000015734476 -857.943479890550 0.000201674177 -857.943480170104 -0.000000279554 -857.943480263021 -0.000000092917 -857.943480316437 -0.000000053417 -857.943480336945 -0.000000020508 -857.943480337842 -0.000000000897 -857.943480337847 -0.000000000005 -857.943480337839 0.000000000008 -857.943480338 16 8.535295540605e+02 -5.146597271550e+03 1.861319861376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429007. IVT= 212614 IEndB= 212614 NGot= 939524096 MDV= 431192102 LenX= 431192102 LenY= 431128157 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= 31878 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230763. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.71D+02 4.91D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.53D+01 1.59D+00. 150 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.42D-02 2.33D-02. 150 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.83D-05 3.04D-04. 60 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.25D-09 3.64D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.77D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.587 -9.603 186.361 13.181 4.694 175.759 281.267 -20.691 285.478 28.262 -2.476 287.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4990.400S 2017-04-12T15:12:16.000+02:00 -14.00604 -13.99495 -13.95976 -13.95775 -13.95385 -13.95039 -13.94806 -9.98613 -9.91003 -9.90368 -9.89764 -9.89522 -9.89080 -9.88975 -9.88752 -9.87613 -9.86756 -9.86275 -9.86181 -0.88089 -0.80685 -0.79415 -0.78697 -0.78085 -0.77602 -0.77206 -0.68495 -0.67692 -0.65123 -0.62637 -0.59198 -0.56595 -0.54763 -0.54482 -0.51983 -0.50453 -0.49795 -0.48401 -0.48124 -0.46545 -0.43183 -0.42099 -0.41790 -0.41343 -0.40677 -0.39796 -0.39716 -0.39324 -0.38471 -0.37999 -0.37190 -0.36762 -0.35978 -0.33696 -0.33008 -0.32758 -0.32419 -0.31448 -0.31090 -0.30111 -0.29391 -0.28677 -0.27711 -0.27364 -0.26779 -0.26577 -0.26498 -0.26130 -0.25422 -0.21545 -0.18239 -0.17221 -0.16224 -0.15250 -0.14814 -0.14242 0.02161 0.04802 0.07543 0.07615 0.07832 0.08435 0.09143 0.09573 0.10275 0.11342 0.11505 0.12190 0.12709 0.13122 0.13540 0.14108 0.14359 0.14939 0.15364 0.15477 0.16178 0.16329 0.17056 0.17840 0.17933 0.18862 0.19083 0.19302 0.19546 0.20047 0.20280 0.20737 0.21127 0.21460 0.21724 0.22414 0.22530 0.22604 0.23187 0.23494 0.24164 0.24595 0.25125 0.25422 0.26341 0.26632 0.27174 0.27813 0.28641 0.29426 0.30463 0.31441 0.32570 0.33204 0.34023 0.34291 0.34392 0.35363 0.36274 0.36897 0.37282 0.37983 0.38521 0.38823 0.39243 0.40008 0.41314 0.42309 0.43019 0.43991 0.44337 0.44806 0.45501 0.45842 0.46110 0.46754 0.47076 0.47500 0.48509 0.50538 0.51647 0.51835 0.52202 0.52516 0.53211 0.53748 0.55531 0.55737 0.57487 0.58223 0.60592 0.62683 0.64145 0.65901 0.67514 0.68926 0.70943 0.73892 0.75746 0.75977 0.76911 0.79063 0.79785 0.80556 0.82295 0.83297 0.85562 0.87460 0.88560 0.90977 0.91679 0.92836 0.93037 0.94120 0.95222 0.95640 0.96531 0.98323 0.99082 1.00250 1.00565 1.00792 1.02176 1.03087 1.03676 1.05280 1.05818 1.06581 1.07806 1.08456 1.08989 1.11296 1.11963 1.12761 1.14535 1.15436 1.17045 1.18190 1.20078 1.21603 1.23541 1.27265 1.27926 1.29798 1.30472 1.32660 1.33639 1.36978 1.39392 1.42103 1.44632 1.45161 1.46187 1.49600 1.52771 1.57092 1.59428 22.40169 22.50300 22.53609 22.56272 22.59619 22.61843 22.65197 22.67148 22.68255 22.68955 22.69278 22.71904 31.42891 31.48991 31.50072 31.50433 31.52915 31.53892 31.58245 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 50 N N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300459 -0.625396 -0.306121 -0.118929 -0.572647 -0.655797 -0.641188 -0.080627 -0.353290 -0.403483 -0.351451 -0.401864 -0.421704 -0.356697 -0.458344 -0.384328 -0.383501 -0.374805 0.224017 0.175347 0.241005 0.165590 0.167321 0.235004 0.181680 0.232479 0.219154 0.212209 0.186111 0.184088 0.230493 0.175133 0.244032 0.257505 0.261009 0.211229 0.163403 0.227467 0.158574 0.275607 0.202762 0.178748 0.227805 0.185914 0.265931 0.250718 0.329801 0.307101 0.324920 0.288474 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 N N N N N N N C C C C C C C C C C C C -0.069965 -0.106882 -0.078654 -0.118929 -0.055999 -0.018896 -0.027794 0.094721 0.053306 -0.001157 0.062708 0.029498 -0.051506 0.062467 -0.083712 0.049854 -0.001990 0.038914 0.224017 0.00000 -1.45071397e-01 1.50352143e+00 -5.83705772e-01 1.94587125e+02 -9.60263467e+00 1.86360790e+02 1.31810883e+01 4.69379778e+00 1.75758922e+02 -14.0809 -6.3665 -0.0009 -0.0004 -0.0004 4.7806 10.3748 22.1506 23.8706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9610 21.4934 23.4762 29.4384 37.2609 52.5912 56.7274 62.3610 76.0802 92.2393 138.7808 152.8419 175.5506 179.6261 186.4596 188.5264 199.0924 219.0163 231.4296 246.6677 262.4190 270.7346 286.0697 303.7894 336.1613 355.5787 371.5886 402.6156 425.9199 432.1084 436.7881 452.4427 480.1125 529.4831 533.5592 545.4839 568.0842 582.6894 624.5589 643.1906 662.8514 673.7109 684.2203 753.7423 789.0153 805.1090 819.9930 858.6470 860.1958 875.5171 894.3887 903.6958 946.3448 952.4719 969.8685 993.4584 1002.7542 1017.5629 1022.3155 1036.6753 1048.6671 1051.9983 1070.0878 1076.3719 1089.2699 1092.2879 1120.8137 1123.5395 1138.0430 1155.1687 1161.6509 1170.3804 1179.2599 1184.8140 1191.7927 1217.3453 1244.0142 1253.3398 1257.1850 1272.7218 1280.6344 1288.1896 1290.4076 1294.8431 1318.7695 1326.5028 1333.1661 1347.1507 1349.6652 1350.6565 1363.7193 1377.2690 1377.7480 1388.5168 1393.6235 1402.9828 1436.4587 1445.5472 1450.4111 1453.7298 1461.7521 1463.9227 1468.6059 1474.1746 1483.3589 1489.1609 1492.7037 1509.1751 1601.5544 1615.0068 1630.7033 1635.1711 1668.3255 2810.4312 2815.9401 2823.4190 2849.3321 2849.6303 2863.9214 2872.4019 2932.6320 2941.6084 2963.7882 2966.1841 2989.3174 2992.5979 3010.9329 3019.4951 3031.1355 3036.0538 3042.0809 3046.9739 3051.1250 3063.7348 3404.4605 3431.3010 3439.9412 3440.0051 3514.8730 3544.9704 3566.5942 3568.5414 3661.5804 3691.0210 4.3293 3.0942 4.5658 4.4378 4.3342 3.2240 2.8417 3.2741 3.0161 2.9209 3.1246 2.6114 2.8657 2.5094 2.6022 2.7931 2.4464 2.5812 1.2379 1.2441 2.1660 2.0064 2.1423 2.3972 2.8383 2.3514 1.3145 1.3004 1.9551 1.2097 2.1148 2.2926 2.4494 2.6871 2.7373 2.6494 1.3985 1.6675 1.2940 1.3431 1.8046 4.4741 1.3541 1.3959 1.1826 2.7249 1.5615 2.6185 1.9646 2.4806 1.9600 1.5127 1.6380 2.3054 1.9153 1.6801 2.0031 2.0047 1.8545 1.4397 1.9524 2.1362 2.0346 2.4367 1.9619 2.3799 1.8948 1.9722 1.7345 2.5154 2.1491 1.5426 1.5823 1.8617 1.3464 1.3251 1.3023 1.3763 1.3733 1.2092 1.1224 1.2055 1.1442 1.2818 1.2460 1.3369 1.2959 1.3633 1.4332 1.4110 1.5623 1.4444 1.4667 1.5196 1.4097 4.1437 1.1807 1.2162 1.0769 1.0908 1.1018 1.1007 1.1349 1.0808 1.0798 1.0866 1.0839 1.0781 1.2252 1.2939 1.1000 1.0944 3.4246 1.0786 1.0704 1.0745 1.0691 1.0666 1.0712 1.0718 1.0904 1.0699 1.0605 1.0609 1.0903 1.0615 1.0964 1.0959 1.0879 1.0919 1.0916 1.0880 1.0924 1.0979 1.0738 1.0737 1.0447 1.0447 1.0449 1.0454 1.0969 1.0971 1.1017 1.1024 0.0001 0.0008 0.0015 0.0023 0.0035 0.0053 0.0054 0.0075 0.0103 0.0146 0.0355 0.0359 0.0520 0.0477 0.0533 0.0585 0.0571 0.0729 0.0391 0.0446 0.0879 0.0866 0.1033 0.1303 0.1890 0.1752 0.1069 0.1242 0.2090 0.1331 0.2377 0.2765 0.3327 0.4438 0.4591 0.4645 0.2659 0.3336 0.2974 0.3274 0.4672 1.1965 0.3735 0.4672 0.4338 1.0407 0.6186 1.1375 0.8565 1.1203 0.9238 0.7279 0.8643 1.2323 1.0615 0.9770 1.1867 1.2230 1.1420 0.9116 1.2650 1.3929 1.3727 1.6633 1.3715 1.6729 1.4025 1.4668 1.3235 1.9776 1.7087 1.2450 1.2965 1.5398 1.1267 1.1570 1.1875 1.2738 1.2788 1.1541 1.0846 1.1786 1.1226 1.2662 1.2768 1.3860 1.3571 1.4578 1.5382 1.5165 1.7118 1.6142 1.6403 1.7261 1.6131 4.8056 1.4354 1.4974 1.3348 1.3582 1.3871 1.3898 1.4421 1.3839 1.3998 1.4198 1.4229 1.4468 1.8515 1.9883 1.7235 1.7241 5.6159 5.0194 5.0008 5.0466 5.1138 5.1031 5.1764 5.2103 5.5254 5.4546 5.4887 5.4994 5.7406 5.6008 5.8563 5.8872 5.8892 5.9300 5.9520 5.9511 5.9915 6.0720 7.3325 7.4484 7.2836 7.2838 7.6057 7.7401 8.2209 8.2316 8.7022 8.8489 0.1035 0.2792 0.1707 1.1220 4.1087 0.2291 1.9417 0.1999 3.2433 0.6596 2.1087 4.2170 0.8863 4.2035 6.3379 5.8287 4.2652 8.7212 35.5685 41.5087 3.8412 3.8971 16.0500 1.5801 18.1711 14.5184 55.1382 116.9535 4.0122 173.5089 40.2702 28.4139 13.3950 7.2781 38.5977 58.0213 67.9974 215.7564 235.6921 118.1511 29.1649 112.7097 67.2587 2.4966 7.4222 1.0744 9.1727 6.6404 4.3505 0.1868 1.7732 1.6584 3.0014 14.3693 0.2855 1.6682 8.6917 16.5551 7.6208 6.6912 12.3792 14.0491 4.8368 9.2550 3.8480 2.0406 18.6755 22.9938 11.5450 74.9926 57.0829 1.0601 8.6917 2.9910 11.8335 10.4823 5.0823 10.9319 2.0134 1.0815 1.5398 13.0492 4.1215 12.5992 8.4927 1.3636 7.4327 33.9431 3.1067 12.3641 3.0609 2.5036 6.1586 6.2539 0.1867 128.3622 30.5493 15.1108 1.7965 23.0465 2.9875 16.4826 1.6983 15.2766 9.6266 14.6969 1.0858 5.2284 126.9442 76.4268 73.2498 34.3799 503.4164 133.7319 118.2153 140.7709 195.2030 81.6070 155.2742 142.4800 46.5697 69.8947 63.3819 78.4327 14.2211 44.9445 25.5896 22.9174 22.7779 37.4054 16.3848 30.0015 49.2753 45.0521 5.1886 1.8674 4.1017 3.6033 15.4760 17.2827 0.0358 0.2947 21.1822 18.1665 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 0.01 0.05 0.07 -0.12 0.05 -0.04 0.00 -0.02 -0.01 0.06 -0.18 0.15 -0.09 -0.05 -0.01 0.16 -0.10 0.02 0.12 0.02 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