Gaussian 09 GINC-KIMIK2069 CBGUSER 000078610 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17560.inp" -scrdir="/scratch/" chk=000078610.chk nprocshared=4 mem=3GB #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 000078610 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R50 R51 R52 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 13 27 14 28 13 14 9 15 33 10 16 34 10 11 29 30 9 12 31 32 11 12 13 14 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 45 46 47 48 49 50 1.3543 1.4313 1.3544 1.4313 1.2161 1.2161 1.3701 1.3964 1.0139 1.3701 1.3964 1.014 1.5153 1.504 1.0979 1.0978 1.5153 1.5039 1.098 1.0978 1.3473 1.3474 1.4738 1.4738 1.4021 1.402 1.402 1.4021 1.395 1.0875 1.395 1.0875 1.395 1.0875 1.3949 1.0875 1.3951 1.0861 1.395 1.0861 1.395 1.086 1.395 1.0861 1.0861 1.0861 1.0943 1.0933 1.0943 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 15 10 10 16 10 10 10 11 11 29 9 9 9 12 12 31 5 5 8 6 6 7 7 7 9 8 8 10 1 1 3 2 2 4 5 5 17 6 6 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 45 45 46 2 2 2 48 48 49 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 15 33 33 16 34 34 11 29 30 29 30 30 12 31 32 31 32 32 8 11 11 7 12 12 9 13 13 10 14 14 3 11 11 4 12 12 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.012 115.0105 128.1918 116.8161 114.9902 128.192 116.8106 114.9958 115.7651 109.203 107.1214 107.5868 108.3353 108.6547 115.7669 109.2058 107.1223 107.5867 108.3381 108.6454 113.6743 126.4449 119.8808 113.6687 126.4524 119.8789 124.3541 114.6497 120.9962 124.3542 114.6593 120.9865 128.4018 108.3326 123.2657 128.3985 108.3292 123.2723 120.4972 120.5095 118.9933 120.5014 120.5 118.9986 120.5053 120.2692 119.2255 120.5055 120.2695 119.225 120.5055 120.2683 119.2263 120.4918 120.2773 119.2308 120.0049 120.0076 119.9875 120.0022 120.0061 119.9917 120.0069 120.0007 119.9924 120.0184 119.9961 119.9854 119.9841 120.0119 120.004 119.9835 120.011 120.0055 110.2721 108.0936 110.2582 108.7206 110.7106 108.7169 110.2585 110.273 108.0901 110.7124 108.7104 108.7276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 13 13 13 28 28 14 14 14 15 15 33 33 9 9 33 33 16 16 34 34 10 10 34 34 11 11 29 29 30 30 10 10 29 29 30 30 12 12 31 31 32 32 9 9 31 31 32 32 5 5 8 8 6 6 7 7 7 7 9 9 8 8 10 10 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 27 27 27 14 14 28 28 28 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 11 45 46 47 4 12 48 49 50 8 11 8 11 17 19 17 19 7 12 7 12 18 20 18 20 6 12 6 12 6 12 9 13 9 13 9 13 5 11 5 11 5 11 10 14 10 14 10 14 7 13 7 13 8 14 8 14 1 3 1 3 2 4 2 4 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 44 -0.009 -179.968 61.2647 179.9909 -61.2953 -0.0055 -179.967 -61.3069 61.2561 179.9892 0.0879 -179.9617 179.5606 -0.489 -90.0354 89.9827 90.4838 -89.4982 0.0394 -179.9681 179.5582 -0.4493 -90.0397 89.9827 90.4341 -89.5434 179.9954 0.0024 58.436 -121.5571 -59.0614 120.9455 -0.0077 -179.9785 122.4123 -57.5586 -120.295 59.7341 179.9674 0.0134 58.4045 -121.5495 -59.084 120.962 -0.0192 -179.9617 122.4057 -57.5368 -120.3111 59.7464 -179.9484 0.0207 -0.0007 179.9684 -179.9808 -0.0418 0.0112 179.9502 -30.0585 149.9799 149.9696 -29.992 -30.0874 149.9487 149.968 -29.9959 -179.9962 -0.0008 -0.0139 179.9814 179.9855 0.0074 0.0033 -179.9748 -179.9985 0.0025 -0.0206 179.9803 179.9855 0.0026 0.0076 -179.9753 -0.0038 -179.9781 -179.9992 0.0265 0.0072 -179.9871 -179.9938 0.012 0.0251 179.9886 -179.9966 -0.0331 0.0187 179.9896 -179.9982 -0.0273 0.0323 -179.9917 -179.9934 -0.0174 0.0194 -179.9948 -179.9863 -0.0006 -0.0429 179.9811 179.9936 0.0176 -0.0323 179.9819 179.9968 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 300 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= 22578 NPrTT= 116094 LenC2= 18508 LenP2D= 56089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00190 0.00489 0.00951 0.01090 0.01271 0.01277 0.01387 0.01418 0.01462 0.01792 0.01837 0.01894 0.01945 0.02003 0.02050 0.02084 0.02090 0.02102 0.02110 0.02127 0.02136 0.02154 0.02155 0.02155 0.02155 0.02156 0.02160 0.02166 0.02186 0.02209 0.02281 0.02300 0.02322 0.03183 0.03535 0.04727 0.05062 0.05448 0.05943 0.06344 0.06782 0.06982 0.09995 0.10140 0.10229 0.10245 0.10637 0.10736 0.10917 0.11015 0.14991 0.15844 0.15938 0.15982 0.15992 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16015 0.16022 0.16035 0.16063 0.16094 0.16106 0.21320 0.21813 0.21996 0.22000 0.22067 0.22392 0.22476 0.23106 0.23143 0.23252 0.23683 0.24577 0.24729 0.24953 0.25000 0.25002 0.25051 0.25336 0.26991 0.29299 0.30360 0.30742 0.31587 0.33416 0.33477 0.33861 0.33911 0.34000 0.34196 0.34267 0.34316 0.34325 0.34331 0.34437 0.34488 0.34681 0.35023 0.35095 0.35107 0.35262 0.35267 0.35269 0.35270 0.35274 0.35294 0.36542 0.39865 0.40189 0.40797 0.41502 0.41917 0.42050 0.42133 0.42344 0.44110 0.44929 0.45592 0.45699 0.45917 0.45952 0.46356 0.46450 0.46468 0.46536 0.48548 0.48809 0.48949 0.51770 0.53000 0.54149 0.60079 0.79035 0.81812 0.97428 1.24196 RFO step: Lambda=-2.45067486D-08. 1 2 0.00101324 0.00000070 0.00000145 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.65249 2.79421 2.65250 2.79420 2.42690 2.42692 2.61030 2.68344 1.97801 2.61030 2.68340 1.97802 2.86834 2.87444 2.08278 2.10197 2.86836 2.87444 2.08278 2.10197 2.65187 2.65186 2.74012 2.74010 2.69118 2.68753 2.69119 2.68754 2.66185 2.07154 2.66185 2.07154 2.66736 2.06428 2.66736 2.06427 2.67454 2.07047 2.67454 2.07047 2.67069 2.07083 2.67069 2.07083 2.06923 2.06923 2.08470 2.07779 2.08473 2.08473 2.08470 2.07779 2.01504 2.01503 2.28740 1.95160 2.04419 2.28745 1.95158 2.04416 1.97424 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0.00001 0.00006 0.00000 -0.00007 0.00007 0.00001 -0.00005 -0.00007 0.00006 0.00000 0.00001 -0.00006 0.00007 -0.00005 -0.00004 -0.00222 -0.00211 -0.00222 -0.00003 -0.00005 -0.00225 -0.00225 -0.00214 -0.00057 -0.00049 -0.00021 -0.00013 -0.00006 -0.00011 -0.00044 -0.00049 -0.00024 -0.00018 -0.00007 0.00000 -0.00044 -0.00048 -0.00062 -0.00066 0.00062 0.00056 0.00058 0.00052 0.00061 0.00055 -0.00061 -0.00050 -0.00054 -0.00043 -0.00059 -0.00048 0.00047 0.00039 0.00037 0.00030 0.00041 0.00033 -0.00044 -0.00039 -0.00032 -0.00028 -0.00036 -0.00032 0.00004 -0.00007 0.00012 0.00001 -0.00012 -0.00016 -0.00005 -0.00010 0.00005 0.00006 0.00016 0.00017 0.00005 0.00003 0.00010 0.00008 -0.00008 -0.00014 -0.00004 -0.00010 0.00009 0.00010 0.00004 0.00004 -0.00011 -0.00016 -0.00007 -0.00012 0.00009 0.00014 0.00005 0.00009 0.00000 0.00000 0.00006 0.00006 0.00002 0.00002 0.00007 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00004 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00004 2.65257 2.79423 2.65256 2.79423 2.42687 2.42688 2.61035 2.68340 1.97799 2.61036 2.68335 1.97800 2.86830 2.87444 2.08278 2.10200 2.86830 2.87445 2.08278 2.10199 2.65186 2.65187 2.74010 2.74010 2.69118 2.68757 2.69121 2.68758 2.66185 2.07154 2.66183 2.07154 2.66735 2.06428 2.66735 2.06426 2.67453 2.07047 2.67454 2.07047 2.67070 2.07083 2.67068 2.07083 2.06923 2.06923 2.08468 2.07778 2.08474 2.08474 2.08468 2.07778 2.01500 2.01500 2.28740 1.95158 2.04420 2.28753 1.95154 2.04412 1.97436 1.92247 1.90294 1.90043 1.91687 1.84214 1.97434 1.92249 1.90294 1.90048 1.91683 1.84214 2.10037 2.10414 2.07787 2.10038 2.10412 2.07788 2.10119 2.07884 2.10301 2.10116 2.07885 2.10303 2.10067 1.98314 2.19938 2.10066 1.98315 2.19938 2.03911 2.16820 2.07407 2.03904 2.16831 2.07403 2.10494 2.07929 2.09892 2.10497 2.07928 2.09891 2.09560 2.10545 2.08149 2.09560 2.10552 2.08142 2.10199 2.08459 2.09659 2.10199 2.08458 2.09660 2.11058 2.07841 2.09406 2.11061 2.07839 2.09406 2.07890 2.10196 2.10229 2.07888 2.10197 2.10230 1.92790 1.82717 1.92882 1.94010 1.90061 1.93883 1.92882 1.92790 1.82717 1.90061 1.93884 1.94009 -0.02183 3.11918 1.05830 -3.13500 -1.04613 -0.02181 3.11919 -1.04604 1.05840 -3.13491 0.10812 -3.07713 -3.03231 0.06563 -2.64957 0.55754 0.49080 -2.58528 0.10825 -3.07697 -3.03223 0.06574 -2.65029 0.55678 0.49014 -2.58598 2.60092 -0.49770 0.46963 -2.62899 -1.54408 1.64049 0.55276 -2.60700 2.69632 -0.46343 -1.57766 1.54577 2.60072 -0.49787 0.46937 -2.62922 -1.54434 1.64026 0.55292 -2.60695 2.69654 -0.46333 -1.57745 1.54587 3.13622 0.01304 -0.04847 3.11154 3.13602 0.01296 -0.04864 3.11148 -0.03002 3.11094 3.09339 -0.04883 -0.02998 3.11098 3.09332 -0.04891 -3.09456 0.05600 -0.01479 3.13577 3.10055 -0.00214 0.02569 -3.07700 -3.09464 0.05591 -0.01483 3.13572 3.10060 -0.00203 0.02570 -3.07692 -0.00569 -3.14019 3.12684 -0.00767 -0.00567 -3.14019 3.12687 -0.00765 -0.01644 -3.14076 3.08677 -0.03755 -0.01642 -3.14076 3.08674 -0.03759 0.01523 -3.13622 -3.13350 -0.00176 0.01525 -3.13622 -3.13347 -0.00175 -0.00418 -3.13592 3.11999 -0.01175 -0.00422 -3.13594 3.11996 -0.01176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004571 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.307781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 13 27 14 28 13 14 9 15 33 10 16 34 10 11 29 30 9 12 31 32 11 12 13 14 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 45 46 47 48 49 50 1.4036 1.4786 1.4036 1.4786 1.2843 1.2843 1.3813 1.42 1.0467 1.3813 1.42 1.0467 1.5179 1.5211 1.1022 1.1123 1.5179 1.5211 1.1022 1.1123 1.4033 1.4033 1.45 1.45 1.4241 1.4222 1.4241 1.4222 1.4086 1.0962 1.4086 1.0962 1.4115 1.0924 1.4115 1.0924 1.4153 1.0956 1.4153 1.0956 1.4133 1.0958 1.4133 1.0958 1.095 1.095 1.1032 1.0995 1.1032 1.1032 1.1032 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 9 9 15 10 10 16 10 10 10 11 11 29 9 9 9 12 12 31 5 5 8 6 6 7 7 7 9 8 8 10 1 1 3 2 2 4 5 5 17 6 6 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 45 45 46 2 2 2 48 48 49 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 15 33 33 16 34 34 11 29 30 29 30 30 12 31 32 31 32 32 8 11 11 7 12 12 9 13 13 10 14 14 3 11 11 4 12 12 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 45 46 47 46 47 47 48 49 50 49 50 50 115.453 115.4529 131.0583 111.8182 117.1235 131.061 111.8175 117.1215 113.1158 110.1493 109.0336 108.8886 109.8304 105.5475 113.1149 110.1487 109.0351 108.8902 109.8292 105.5472 120.3438 120.5619 119.0477 120.3464 120.5598 119.0474 120.3857 119.1114 120.4945 120.3866 119.1131 120.4919 120.3589 113.6274 126.0136 120.3596 113.6286 126.0118 116.8298 124.2302 118.8363 116.8286 124.2326 118.8352 120.6039 119.1343 120.2597 120.6047 119.1341 120.2592 120.0684 120.6358 119.2588 120.0685 120.6378 119.2567 120.4347 119.4378 120.1262 120.4348 119.4375 120.1264 120.9275 119.0836 119.9815 120.9284 119.0828 119.9814 119.112 120.4336 120.452 119.1112 120.4339 120.4524 110.4572 104.6894 110.5171 111.1556 108.8965 111.0901 110.5175 110.4571 104.6892 108.8963 111.0905 111.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 13 13 13 28 28 14 14 14 15 15 33 33 9 9 33 33 16 16 34 34 10 10 34 34 11 11 29 29 30 30 10 10 29 29 30 30 12 12 31 31 32 32 9 9 31 31 32 32 5 5 8 8 6 6 7 7 7 7 9 9 8 8 10 10 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 27 27 27 14 14 28 28 28 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 11 45 46 47 4 12 48 49 50 8 11 8 11 17 19 17 19 7 12 7 12 18 20 18 20 6 12 6 12 6 12 9 13 9 13 9 13 5 11 5 11 5 11 10 14 10 14 10 14 7 13 7 13 8 14 8 14 1 3 1 3 2 4 2 4 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 -1.2479 178.7179 60.7631 -179.5012 -59.8122 -1.2475 178.7194 -59.8048 60.7704 -179.4943 6.2274 -176.2785 -173.7262 3.7679 -151.8055 31.9507 28.1461 -148.0977 6.2161 -176.2872 -173.7299 3.7668 -151.8254 31.9284 28.1183 -148.128 148.986 -28.5483 26.8749 -150.6593 -88.5042 93.9616 31.7053 -149.3414 154.5188 -26.5279 -90.3597 88.5936 148.9837 -28.548 26.8717 -150.66 -88.5076 93.9606 31.7052 -149.3445 154.5186 -26.5312 -90.3601 88.5901 179.69 0.7513 -2.7838 178.2774 179.6871 0.7514 -2.784 178.2803 -1.7229 178.2406 177.2293 -2.8072 -1.7206 178.2441 177.2286 -2.8067 -177.3003 3.2167 -0.8453 179.6718 177.6431 -0.1278 1.4695 -176.3014 -177.3033 3.2128 -0.8458 179.6703 177.6459 -0.124 1.4699 -176.3 -0.326 -179.9199 179.1511 -0.4427 -0.326 -179.9202 179.1521 -0.4421 -0.9422 -179.9517 176.8594 -2.1501 -0.9419 -179.9521 176.8588 -2.1514 0.8705 -179.6949 -179.5385 -0.1038 0.8711 -179.694 -179.5375 -0.1026 -0.2373 -179.6719 178.7634 -0.6712 -0.2381 -179.6729 178.7632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.926672 0.000000 2.315032 6.972975 0.000000 6.972675 2.315040 7.393688 0.000000 4.144199 4.866470 2.821335 5.993923 0.000000 4.865974 4.144122 5.994064 2.821636 5.663366 0.000000 2.620156 4.723059 3.601683 4.386021 3.814798 2.416684 0.000000 4.722957 2.620432 4.386095 3.601616 2.416724 3.814877 2.951807 0.000000 3.504888 4.103212 2.892964 4.877189 1.370085 4.296909 2.522705 1.515309 0.000000 4.102936 3.504909 4.877289 2.892936 4.296876 1.370129 1.515309 2.522705 2.933810 0.000000 2.293883 4.858578 2.370110 5.126990 2.426003 3.768557 1.503965 2.479033 1.347303 2.557211 0.000000 4.858379 2.293880 5.127088 2.370147 3.768502 2.426203 2.479085 1.503878 2.557163 1.347392 2.846377 0.000000 1.354316 6.303955 1.216144 6.567096 2.924631 4.923185 2.506580 3.850790 2.456115 3.876347 1.473810 4.316687 0.000000 6.303741 1.354389 6.567200 1.216115 4.923272 2.924681 3.850754 2.506629 3.876377 2.456062 4.316683 1.473796 5.788770 0.000000 5.527661 4.813788 4.100372 6.320420 1.396428 6.557156 5.010444 2.856730 2.488579 5.198026 3.736637 4.358510 4.317594 5.198359 0.000000 4.813188 5.527591 6.320420 4.100587 6.557028 1.396380 2.856623 5.010439 5.197963 2.488577 4.358492 3.736768 5.198146 4.317601 7.603755 0.000000 6.472498 5.236346 4.802077 6.611918 2.429628 7.177740 5.782994 3.507300 3.369458 5.859902 4.587028 4.939388 5.171669 5.603044 1.402080 8.266246 0.000000 5.236542 6.472204 6.612787 4.801586 7.177956 2.429586 3.507652 5.783163 5.860257 3.369496 4.939887 4.587162 5.603605 5.171320 8.266549 1.402020 8.771911 0.000000 6.226914 4.932435 5.050508 6.797007 2.429716 7.178312 5.782898 3.508070 3.369222 5.860321 4.586549 4.940120 5.170913 5.604684 1.402008 8.266430 2.416001 9.098566 0.000000 4.930999 6.227011 6.796124 5.051304 7.177774 2.429646 3.507525 5.782664 5.859800 3.369160 4.939576 4.586613 5.603672 5.171211 8.266044 1.402107 9.097964 2.416100 8.771307 0.000000 7.819174 5.726289 6.146771 7.322161 3.705474 8.265061 7.061416 4.527574 4.641578 6.983252 5.915143 5.921787 6.534761 6.328962 2.428448 9.434929 1.394954 9.981042 2.789855 10.268542 0.000000 5.726360 7.819017 7.322848 6.146507 8.265203 3.705498 4.527836 7.061588 6.983540 4.641661 5.922192 5.915332 6.329362 6.534568 9.435174 2.428472 9.981033 1.395039 10.269071 2.790002 11.233336 0.000000 7.617121 5.449946 6.342712 7.489900 3.705524 8.265683 7.061407 4.528284 4.641453 6.983716 5.914808 5.922531 6.534153 6.330584 2.428393 9.435200 2.789825 10.269421 1.394959 9.980365 2.416101 11.490125 0.000000 5.448480 7.617134 7.488913 6.343264 8.265054 3.705325 4.527705 7.061098 6.983140 4.641287 5.921944 5.914774 6.329502 6.534294 9.434720 2.428272 10.268734 2.789695 9.980260 1.394911 11.489499 2.416000 11.232503 0.000000 8.319054 5.824927 6.809667 7.733221 4.200739 8.758538 7.620721 4.959960 5.161449 7.482183 6.477884 6.356627 7.119044 6.662988 2.804310 9.968176 2.416285 10.671434 2.416290 10.670571 1.395063 11.932746 1.395035 11.931934 0.000000 5.824313 8.318973 7.733097 6.809784 8.758315 4.200642 4.959840 7.620663 7.482065 5.161420 6.356577 6.477967 6.662688 7.119003 9.968072 2.804262 10.671106 2.416242 10.670785 2.416378 11.932443 1.394967 11.932244 1.395022 12.515508 0.000000 1.431347 8.334725 2.736650 8.391026 5.121238 6.194856 4.016733 6.065379 4.739989 5.513821 3.624956 6.283062 2.349926 7.733095 6.472862 5.964452 7.389682 6.234054 7.146996 5.946000 8.725898 6.476489 8.521311 6.199888 9.227601 6.459946 0.000000 8.334670 1.431307 8.391285 2.736593 6.195343 5.121079 6.065399 4.016944 5.514049 4.739928 6.283198 3.624908 7.733257 2.349932 5.965093 6.472709 6.233798 7.389108 5.947637 7.147202 6.476417 8.725495 6.201657 8.521413 6.460733 9.227426 9.748089 0.000000 2.756958 5.486261 3.691538 4.799554 4.412602 2.678684 1.097916 3.709835 3.212427 2.143829 2.113095 3.193490 2.718443 4.469233 5.642336 2.772078 6.242138 2.961371 6.575027 3.611013 7.562779 3.893341 7.839863 4.407667 8.273281 4.526294 3.975765 6.777749 0.000000 2.344698 5.242531 3.955118 4.952153 4.414866 2.650802 1.097782 3.692064 3.209737 2.116774 2.122684 3.166206 2.746694 4.437618 5.638806 2.755240 6.572880 3.607411 6.233194 2.943778 7.834224 4.411080 7.551544 3.887171 8.263677 4.528370 3.676192 6.551201 1.783701 0.000000 5.486291 2.757216 4.799852 3.691277 2.678619 4.412871 3.709919 1.098028 2.143949 3.212482 3.193506 2.113100 4.469437 2.718404 2.772121 5.642465 2.960793 6.242380 3.611511 6.574984 3.892935 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10.137911 4.183601 5.223961 7.140085 7.083440 4.357268 7.505034 5.986739 7.913237 7.823604 6.067193 8.442975 8.699677 9.818833 7.000518 10.100946 8.290643 1.795077 1.816290 0.000000 8.803654 2.132329 8.569347 2.677630 6.642681 5.195229 6.495042 4.726804 5.970866 5.118228 6.703608 4.072410 7.987008 2.729517 6.642997 6.457452 7.444153 6.696749 6.361615 7.680022 7.918817 8.053118 6.903845 8.885868 7.669249 9.063406 10.137901 1.103190 7.140015 7.083333 4.183793 5.223986 7.505158 4.356953 7.912633 5.985929 6.068399 7.823692 8.699226 8.442180 7.001675 9.818672 8.290951 10.100462 10.700080 10.693921 10.140592 0.000000 9.088526 2.131561 9.033756 2.673882 7.042276 5.172938 6.512635 4.761978 6.214980 5.115557 6.923794 4.088987 8.330168 2.735603 7.065251 6.405510 8.093785 6.797612 6.518058 7.468084 8.563903 8.109708 7.090506 8.681234 8.107024 8.978035 10.514409 1.103174 7.272085 6.833219 4.421344 4.890792 7.983618 4.355407 8.695746 6.256109 5.950901 7.497818 9.468523 8.589354 6.977772 9.530836 8.721945 10.007377 11.002127 11.014916 10.700066 1.795075 0.000000 9.271159 2.054215 8.753353 3.768562 6.465328 6.126675 6.954378 4.602624 5.971891 5.730328 6.969214 4.442373 8.290260 3.317560 6.157810 7.486675 7.002454 7.981684 5.517827 8.533554 7.244577 9.360534 5.816513 9.836202 6.697119 10.218651 10.618167 1.099517 7.795953 7.372749 3.878747 4.800830 7.445869 5.437803 7.690793 7.422971 5.168167 8.460061 8.086619 9.873053 5.681776 10.664785 7.196965 11.284377 11.014972 11.272444 10.693963 1.816294 1.816987 0.000000 0.2435151 0.1029869 0.0754247 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= 305 305 305 306 306 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 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= 22578 NPrTT= 116094 LenC2= 18259 LenP2D= 55021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.14D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 303 303 304 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1259.79995922603 -1259.82859997046 -0.028640744422 -1260.10530861100 -0.276708640543 -1259.32135091022 0.783957700776 -1260.21285031498 -0.891499404753 -1260.27775080450 -0.064900489524 -1260.28079258032 -0.003041775824 -1260.28091608195 -0.000123501631 -1260.28093263641 -0.000016554460 -1260.28115573354 -0.000223097124 -1260.28116474474 -0.000009011197 -1260.28116334550 0.000001399235 -1260.28116500371 -0.000001658209 -1260.28116502888 -0.000000025167 -1260.28116503015 -0.000000001268 -1260.28116503033 -0.000000000182 -1260.28116503027 0.000000000055 -1260.28116503 17 1.256186114697e+03 -7.983661034728e+03 2.946158806860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08138508e-04 -2.42294813e-05 -7.45508496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024268558 -0.008380338 -0.010898227 -0.024218576 0.008335235 -0.010883611 -0.044589999 -0.062476605 0.019422794 0.044608737 0.062480147 0.019459151 0.012735863 -0.028642912 -0.002670146 -0.012840101 0.028752839 -0.002644707 -0.006842769 0.009650411 -0.006968383 0.006750361 -0.009625098 -0.006928911 -0.016817722 0.037003468 0.008395226 0.016761284 -0.036976154 0.008334841 0.024299871 -0.020889777 -0.000934867 -0.024121306 0.020867247 -0.000896347 0.010696437 0.085399939 -0.009824707 -0.010787461 -0.085387592 -0.009895190 -0.012864037 0.015333662 -0.000698383 0.012884945 -0.015328011 -0.000797157 0.003296604 -0.001579570 0.010295453 -0.003236165 0.001547817 0.010326064 0.002504524 -0.001717342 -0.009948199 -0.002510386 0.001696558 -0.009808875 -0.004846295 0.001755329 0.008039432 0.004760819 -0.001673036 0.008079905 -0.004863429 0.001583014 -0.008246541 0.004920383 -0.001605175 -0.008349499 -0.011978762 0.005730996 -0.000024893 0.012023698 -0.005776708 -0.000049431 0.010219747 -0.021604486 -0.003744602 -0.010191817 0.021573401 -0.003770670 0.008809393 -0.001286390 0.001611659 0.007794043 -0.004185608 -0.000313393 -0.008772130 0.001254736 0.001561819 -0.007783413 0.004180914 -0.000312328 0.005317999 -0.011334207 0.004683473 -0.005300760 0.011241486 0.004680918 0.005012429 -0.002356365 0.003249118 -0.005007390 0.002357385 0.003241582 0.005004145 -0.002079408 -0.003449738 -0.005023395 0.002088866 -0.003474518 -0.002717033 0.001214319 0.005817934 0.002725428 -0.001222283 0.005839918 -0.002796542 0.001275112 -0.005880969 0.002779005 -0.001274459 -0.005849074 -0.006142211 0.002926005 -0.000000614 0.006115877 -0.002910733 -0.000006248 -0.005552244 -0.005530162 -0.000267469 0.004664477 0.003096996 -0.002749236 -0.002314798 -0.005607680 0.005120028 0.002314303 0.005642075 0.005201889 0.005562749 0.005541938 -0.000278108 -0.004712940 -0.003079793 -0.002796165 0.085399939 0.016640717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.34860482868 -1260.34863143421 -0.000026605528 -1260.34863099505 0.000000439161 -1260.34863155249 -0.000000557440 -1260.34863157060 -0.000000018109 -1260.34863157763 -0.000000007026 -1260.34863157794 -0.000000000310 -1260.34863157800 -0.000000000060 -1260.34863157803 -0.000000000030 -1260.34863158 9 1.254168308966e+03 -7.892069623027e+03 2.901130626200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13239 0.85931 0.94906 0.89634 1.12870 1.03085 1.25852 0.33455 0.23794 0.46465 1.13239 0.85931 0.94906 0.89634 1.12871 1.03080 1.25856 0.33456 0.23789 0.46468 1.13248 0.85925 0.96359 0.87601 1.10215 1.21016 1.07666 0.30295 0.40538 0.41610 1.13248 0.85925 0.96358 0.87602 1.10212 1.21019 1.07668 0.30290 0.40539 0.41615 1.15910 0.83111 0.81801 0.78005 0.95471 1.04758 1.12424 0.10155 0.23870 0.43464 1.15910 0.83111 0.81801 0.78005 0.95471 1.04758 1.12425 0.10152 0.23865 0.43469 1.17417 0.81409 0.71777 0.71065 0.91628 0.86651 0.92724 0.18269 0.10603 0.21570 1.17417 0.81409 0.71777 0.71063 0.91626 0.86651 0.92725 0.18267 0.10605 0.21570 1.17446 0.81389 0.76438 0.34834 0.86720 0.90691 0.75888 -0.04552 -0.02744 0.13911 1.17446 0.81389 0.76438 0.34832 0.86720 0.90694 0.75886 -0.04553 -0.02752 0.13916 1.17417 0.81400 0.72975 0.44649 0.88706 0.86879 0.89128 -0.06571 -0.02495 0.24022 1.17417 0.81400 0.72976 0.44648 0.88706 0.86879 0.89128 -0.06574 -0.02500 0.24030 1.17458 0.81377 0.79419 0.27557 0.78037 0.90396 0.77187 0.06492 0.07976 0.17748 1.17458 0.81377 0.79419 0.27558 0.78037 0.90398 0.77184 0.06490 0.07973 0.17750 1.17439 0.81413 0.76504 0.32395 0.82442 0.86303 0.88373 -0.03453 0.03621 -0.05520 1.17439 0.81413 0.76504 0.32394 0.82443 0.86314 0.88361 -0.03454 0.03588 -0.05485 1.17436 0.81409 0.75002 0.55728 0.91152 0.85540 0.85401 0.09349 0.23018 0.19107 1.17436 0.81409 0.75001 0.55729 0.91153 0.85552 0.85389 0.09348 0.23011 0.19115 1.17435 0.81409 0.75205 0.52707 0.92186 0.84529 0.85988 0.05122 0.17936 0.19324 1.17435 0.81409 0.75205 0.52708 0.92188 0.84539 0.85977 0.05121 0.17926 0.19335 1.17442 0.81416 0.75718 0.51643 0.91321 0.83322 0.85564 0.04541 0.13230 0.15680 1.17442 0.81416 0.75718 0.51643 0.91322 0.83337 0.85548 0.04541 0.13215 0.15695 1.17442 0.81413 0.75531 0.53198 0.90524 0.83929 0.85866 0.00009 0.20448 0.14905 1.17442 0.81413 0.75531 0.53199 0.90525 0.83944 0.85850 0.00007 0.20437 0.14918 1.17440 0.81419 0.75368 0.53065 0.92727 0.83410 0.84651 0.15044 0.12888 0.09415 1.17440 0.81419 0.75367 0.53065 0.92728 0.83422 0.84639 0.15043 0.12866 0.09440 1.17437 0.81430 0.75150 0.66883 0.97730 0.69263 0.95795 0.19777 0.06841 0.19542 1.17437 0.81430 0.75150 0.66884 0.97731 0.69257 0.95800 0.19778 0.06838 0.19545 0.50602 0.20527 0.50691 0.25819 0.50602 0.20528 0.50691 0.25820 0.46073 0.16500 0.46072 0.16499 0.51405 0.23951 0.51405 0.23951 0.51827 0.23176 0.51827 0.23172 0.51577 0.25635 0.51577 0.25635 0.51602 0.25803 0.51602 0.25803 0.51560 0.25415 0.51560 0.25415 0.51020 0.25080 0.51343 0.25828 0.51016 0.25073 0.51016 0.25072 0.51020 0.25081 0.51343 0.25828 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.292312 -0.292306 -0.344738 -0.344765 -0.489683 -0.489669 -0.631137 -0.631108 0.299797 0.299838 0.038898 0.038897 0.163524 0.163543 0.404825 0.404821 -0.431420 -0.431425 -0.318403 -0.318419 -0.198767 -0.198769 -0.232649 -0.232661 -0.254273 -0.254283 -0.498486 -0.498487 0.288708 0.234906 0.288702 0.234896 0.374271 0.374287 0.246449 0.246441 0.249974 0.250011 0.227877 0.227875 0.225951 0.225946 0.230257 0.230256 0.239001 0.228286 0.239118 0.239120 0.238997 0.228288 0.00000 -3.14949578e-04 5.17080430e-05 -2.20044116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.0001 -0.5593 0.5593 -143.3241 -154.3070 -159.2999 -15.4632 0.0022 0.0011 8.9863 -1.9967 -6.9895 -15.4632 0.0022 0.0011 -0.0347 0.0208 31.1153 0.0365 0.0164 41.1093 -0.0468 -0.0089 24.7005 38.1623 -11352.7732 -4360.7163 -565.2047 -404.2810 0.3205 -627.8084 0.3283 0.3182 0.3333 -2985.0726 -2198.1500 -902.2297 0.1611 0.1910 -76.2421 0 -1260.3486316 5.435E-9 1.435E-5 6.6810655,-1.4845134,-5.1965521,-11.4965028,0.0016285,0.0008295 C01 [X(C22H22N2O4)] -0.0003149 0.0000517 -0.2200441 @ 0.000047730 -0.000003075 0.000001633 -0.000039864 -0.000001420 0.000003091 0.000022650 0.000024638 -0.000010370 -0.000036305 -0.000016365 -0.000009694 -0.000023214 -0.000026783 -0.000008404 0.000028066 0.000017346 -0.000007484 0.000018578 0.000010075 0.000018931 -0.000015468 -0.000014897 0.000015757 0.000027602 0.000022809 -0.000009827 -0.000024096 -0.000022045 -0.000008844 -0.000007697 -0.000017879 -0.000004603 0.000001123 0.000023057 -0.000004527 -0.000076417 0.000000759 0.000013951 0.000072407 0.000005341 0.000013948 0.000021981 -0.000021324 0.000025478 -0.000014560 0.000017011 0.000025069 -0.000005148 0.000003511 0.000000019 0.000001937 -0.000003360 -0.000000934 -0.000010378 0.000013051 -0.000005374 0.000013222 -0.000013599 -0.000009028 0.000000521 -0.000000607 -0.000001979 0.000000358 0.000000104 -0.000002115 0.000008707 -0.000001928 -0.000002434 -0.000008294 0.000000883 -0.000003463 -0.000002103 -0.000005543 0.000002286 0.000000661 0.000005974 0.000003052 -0.000003230 -0.000011283 -0.000004886 0.000002877 0.000012722 -0.000005078 -0.000003195 -0.000001786 -0.000003097 -0.000004207 0.000004749 -0.000007113 0.000000667 0.000002744 -0.000003360 0.000004555 -0.000006111 -0.000006438 0.000001685 0.000013807 -0.000005404 -0.000003466 -0.000012449 -0.000006342 -0.000000414 -0.000004099 -0.000001437 0.000000080 0.000003490 -0.000001622 0.000009556 -0.000003370 -0.000000962 -0.000007786 0.000005618 0.000000152 -0.000000226 -0.000001843 -0.000000331 0.000000415 0.000001436 -0.000000326 -0.000001877 -0.000001986 0.000000819 0.000002383 0.000002219 0.000000866 0.000000573 -0.000000833 0.000001693 -0.000000190 0.000001130 0.000001442 -0.000000593 0.000001338 0.000003005 0.000001290 0.000001339 -0.000001433 0.000003903 0.000002159 0.000001807 -0.000004242 -0.000002377 0.000002097 0.000000415 -0.000001339 0.000003035 -0.000000975 -0.000001010 -0.000001222 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000078610 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19537.inp" -scrdir="/scratch/" chk=000078610-Freq.chk nprocshared=4 mem=3GB #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 000078610 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000037 0.045822 0.014020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.011002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2476.4220447657 324 760 324 100 100 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 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.278399 0.000000 2.332741 6.977065 0.000000 6.976920 2.332764 7.379288 0.000000 4.235815 4.921360 2.638934 6.025347 0.000000 4.921308 4.235714 6.025348 2.638734 5.598713 0.000000 2.753205 4.902180 3.778730 4.436036 3.811008 2.516041 0.000000 4.902184 2.753263 4.436138 3.778742 2.516023 3.810991 2.910431 0.000000 3.694069 4.160053 2.922728 4.911593 1.381314 4.272777 2.538184 1.517873 0.000000 4.159975 3.694054 4.911586 2.922633 4.272771 1.381309 1.517859 2.538191 2.920552 0.000000 2.388336 5.008289 2.437558 5.148694 2.418376 3.761511 1.521088 2.518261 1.403308 2.535830 0.000000 5.008233 2.388347 5.148728 2.437539 3.761485 2.418341 2.518242 1.521090 2.535829 1.403303 2.875186 0.000000 1.403637 6.375945 1.284260 6.478812 2.842158 4.870763 2.561699 3.861121 2.477285 3.816066 1.450007 4.292204 0.000000 6.375870 1.403643 6.478860 1.284272 4.870760 2.842042 3.861072 2.561714 3.816086 2.477239 4.292204 1.449995 5.678431 0.000000 5.640069 4.996567 3.852156 6.563173 1.420015 6.629059 5.084945 3.092774 2.549741 5.315590 3.788797 4.498482 4.240836 5.332645 0.000000 4.996542 5.639937 6.563166 3.851879 6.629084 1.419993 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7.962522 5.703043 7.257121 4.327943 8.207366 5.507313 4.524429 6.692046 1.763294 0.000000 5.750647 2.316505 4.957325 3.912862 2.650838 4.539725 3.925299 1.102160 2.161297 3.395348 3.382212 2.148025 4.597248 2.646191 2.748129 5.889484 3.938005 6.867738 2.621554 6.558001 4.754354 8.213181 3.734315 7.956500 4.678010 8.701902 7.016685 3.699300 4.876765 4.408029 0.000000 5.348957 3.107013 4.942120 4.260469 3.018269 4.299904 3.313292 1.112316 2.154643 3.062533 3.058228 2.167677 4.365192 3.068327 3.420888 5.512665 4.828897 6.718089 3.080232 5.860041 5.702821 7.962525 4.327771 7.257313 5.507085 8.207483 6.692113 4.524437 4.408032 3.346818 1.763290 0.000000 3.719059 5.861425 1.742912 6.758995 1.046717 6.020707 4.012404 3.409975 2.019499 4.744822 2.496141 4.489816 2.335719 5.680795 2.113610 6.893099 2.616594 7.980130 3.374230 7.079670 3.999797 9.049310 4.529602 8.264253 4.791861 9.182387 4.401355 7.245505 4.537379 4.524684 3.645321 3.922563 0.000000 5.861386 3.718887 6.759005 1.742660 6.020676 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4.309270 4.061855 5.225354 4.699663 2.190702 7.631100 3.447582 8.789990 1.092367 7.988567 3.918661 10.062972 2.166293 9.374428 3.438533 10.334362 7.582407 5.348113 6.179978 5.252889 2.309448 2.237764 3.737357 6.537892 4.353843 8.793955 0.000000 4.138056 6.486873 5.978166 5.258923 6.384559 2.787536 2.613873 5.147586 5.099803 3.005968 4.061448 4.309420 4.698966 5.225570 7.630936 2.190725 8.789731 3.447595 7.988512 1.092367 10.062747 3.918660 9.374376 2.166269 10.334222 3.438521 5.347023 7.582698 2.308689 2.237723 6.180089 5.253192 6.537548 3.737566 8.793608 4.353867 7.347484 0.000000 8.355312 7.597550 6.143507 9.376434 4.590234 9.772745 8.352796 6.392857 5.873855 8.551247 6.957448 7.672622 7.001750 8.223424 3.448500 10.927684 2.168313 11.839187 3.923015 11.419809 1.095643 13.074942 3.435118 12.694192 2.181766 13.477719 8.784434 8.481745 9.007163 8.881234 5.744078 6.762129 4.692156 9.922463 2.499503 11.667484 5.014144 10.952671 0.000000 7.598096 8.354897 9.376891 6.142920 9.773013 4.590203 6.393157 8.352813 8.551469 5.873905 7.672981 6.957363 8.223897 7.001390 10.927884 3.448510 11.839276 2.168306 11.420039 3.923016 13.074996 1.095644 12.694366 3.435112 13.477808 2.181772 8.482327 8.783790 5.744555 6.762370 9.007134 8.881186 9.922871 4.691970 11.667521 2.499485 10.952937 5.014143 13.815261 0.000000 8.750522 5.518797 7.166537 7.728618 4.673111 8.632042 7.580846 4.886567 5.287210 7.416543 6.649683 6.225437 7.410943 6.501318 3.442037 9.950119 3.912307 11.017626 2.167244 10.411898 3.434588 12.343555 1.095838 11.809179 2.178541 12.715563 9.707235 6.290514 8.589355 7.730767 4.197531 4.601529 5.483390 8.623522 5.008497 10.887513 2.478341 9.806324 4.345804 13.173777 0.000000 5.518102 8.750640 7.728048 7.166478 8.631884 4.673112 4.886451 7.580927 7.416426 5.287197 6.225200 6.649744 6.500825 7.410993 9.949999 3.442035 11.017428 3.912293 10.411843 2.167235 12.343375 3.434581 11.809121 1.095838 12.715438 2.178538 6.289586 9.707311 4.197161 4.601668 8.589405 7.731026 8.623289 5.483471 10.887253 5.008485 9.806293 2.478292 13.173566 4.345804 12.272089 0.000000 9.538259 7.142767 7.537084 9.286497 5.362431 10.120351 8.921060 6.417963 6.404181 8.889708 7.717023 7.766412 8.138267 8.086778 3.945540 11.411729 3.443942 12.391202 3.449469 11.931619 2.184516 13.711499 2.182877 13.298158 1.094991 14.139770 10.229548 7.841352 9.787704 9.266846 5.629700 6.464403 5.864552 10.136119 4.350963 12.190939 4.339757 11.391105 2.519875 14.486032 2.515871 13.786432 0.000000 7.142802 9.538123 9.286485 7.536774 10.120437 5.362429 6.418107 8.921131 8.889791 6.404218 7.766521 7.717026 8.086832 8.138123 11.411798 3.945560 12.391183 3.443942 11.931725 3.449476 13.711469 2.184521 13.298235 2.182878 14.139778 1.094990 7.841285 10.229274 5.629833 6.464650 9.787729 9.266981 10.136246 5.864520 12.190868 4.350961 11.391233 4.339738 14.485964 2.519887 13.786551 2.515874 15.198887 0.000000 2.131564 9.088561 2.673767 9.033632 5.173035 7.042242 4.761955 6.512665 5.115571 6.214927 4.088966 6.923761 2.735552 8.330117 6.405660 7.065255 6.798089 8.094175 7.467939 6.517630 8.110156 8.564302 8.681161 7.090163 8.978213 8.107100 1.103173 10.514432 4.421250 4.890850 7.272097 6.833312 4.355551 7.983588 6.256878 8.696380 7.497381 5.950024 8.590001 9.469143 9.530609 6.977094 10.007563 8.722030 0.000000 2.054218 9.271150 3.768542 8.753175 6.126808 6.465251 4.602554 6.954383 5.730354 5.971795 4.442366 6.969149 3.317558 8.290168 7.486862 6.157742 7.982150 7.002862 8.533483 5.517167 9.360989 7.244978 9.836200 5.815909 10.218874 6.697074 1.099517 10.618136 3.878624 4.800769 7.795967 7.372765 5.438015 7.445818 7.423674 7.691508 8.459714 5.166956 9.873684 8.087299 10.664645 5.680703 11.284613 7.196918 1.816989 0.000000 2.132326 8.803679 2.677714 8.569161 5.195465 6.642534 4.726721 6.495101 5.118323 5.970739 4.072435 6.703543 2.729566 7.986920 6.457801 6.642795 6.697362 7.444402 7.680184 6.360846 8.053754 7.918997 8.886127 6.903086 9.063862 7.668970 1.103190 10.137910 4.183601 5.223961 7.140084 7.083440 4.357267 7.505034 5.986739 7.913237 7.823604 6.067193 8.442974 8.699677 9.818833 7.000518 10.100947 8.290643 1.795077 1.816291 0.000000 8.803654 2.132329 8.569347 2.677630 6.642681 5.195229 6.495042 4.726804 5.970867 5.118229 6.703608 4.072409 7.987008 2.729518 6.642997 6.457452 7.444154 6.696749 6.361616 7.680022 7.918817 8.053118 6.903845 8.885868 7.669249 9.063406 10.137901 1.103190 7.140015 7.083333 4.183794 5.223986 7.505158 4.356953 7.912633 5.985929 6.068399 7.823692 8.699225 8.442180 7.001676 9.818672 8.290951 10.100463 10.700079 10.693921 10.140592 0.000000 9.088526 2.131562 9.033756 2.673883 7.042276 5.172938 6.512636 4.761979 6.214980 5.115557 6.923795 4.088987 8.330168 2.735603 7.065251 6.405510 8.093785 6.797612 6.518058 7.468084 8.563903 8.109708 7.090506 8.681235 8.107024 8.978035 10.514410 1.103174 7.272085 6.833219 4.421344 4.890791 7.983619 4.355407 8.695746 6.256109 5.950901 7.497818 9.468523 8.589353 6.977773 9.530836 8.721945 10.007378 11.002127 11.014916 10.700067 1.795075 0.000000 9.271159 2.054215 8.753352 3.768562 6.465328 6.126674 6.954378 4.602624 5.971891 5.730329 6.969213 4.442373 8.290259 3.317559 6.157809 7.486675 7.002454 7.981684 5.517827 8.533554 7.244577 9.360534 5.816513 9.836202 6.697118 10.218651 10.618167 1.099517 7.795952 7.372748 3.878747 4.800829 7.445869 5.437803 7.690792 7.422971 5.168167 8.460061 8.086618 9.873052 5.681777 10.664785 7.196964 11.284378 11.014972 11.272444 10.693963 1.816294 1.816987 0.000000 C22H22N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,17,19,18,20,7,8,15,16,11,12,9,10,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:50OOO1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s6s7;s7s9;s8s10;s1s3s11;s2s4s12;s5;s6;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s1;s2;s7;s7;s8;s8;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2435151 0.1029869 0.0754247 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= 22578 NPrTT= 116094 LenC2= 18259 LenP2D= 55021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.14D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 303 303 304 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1259.89383684503 -1260.03041576840 -0.136578923375 -1260.08936964734 -0.058953878937 -1259.53661775219 0.552751895152 -1260.30817023051 -0.771552478323 -1260.34046931562 -0.032299085111 -1260.34799327427 -0.007523958654 -1260.34847420303 -0.000480928751 -1260.34850460167 -0.000030398642 -1260.34857026659 -0.000065664926 -1260.34858275000 -0.000012483402 -1260.34857927811 0.000003471881 -1260.34858330847 -0.000004030357 -1260.34858348261 -0.000000174134 -1260.34858348361 -0.000000001006 -1260.34858348386 -0.000000000250 -1260.34858348382 0.000000000043 -1260.34858348389 -0.000000000069 -1260.34858348 18 1.254168524446e+03 -7.892069994168e+03 2.901130841472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.24D+03 2.05D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.15D+02 3.62D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 9.08D-01 9.11D-02. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 4.68D-04 1.50D-03. 106 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 8.65D-08 1.64D-05. 14 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 7.49D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.58D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.00D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.290 82.140 284.766 -0.003 0.012 167.585 838.335 198.637 528.765 0.002 0.015 324.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10402.700S 2017-06-13T11:59:16.000+02:00 -18.79759 -18.79759 -18.74788 -18.74788 -14.02973 -14.02973 -10.01548 -10.01547 -9.96724 -9.96723 -9.95570 -9.95570 -9.94425 -9.94425 -9.91421 -9.91420 -9.91104 -9.91103 -9.91084 -9.91083 -9.90982 -9.90981 -9.90951 -9.90951 -9.90896 -9.90896 -9.90639 -9.90638 -0.99405 -0.99397 -0.91602 -0.91591 -0.87814 -0.87503 -0.78512 -0.77614 -0.75778 -0.71821 -0.69890 -0.68093 -0.68005 -0.67838 -0.66136 -0.65310 -0.63731 -0.60862 -0.58102 -0.55782 -0.55595 -0.55542 -0.53590 -0.52040 -0.51023 -0.49616 -0.48609 -0.48499 -0.46459 -0.44553 -0.44312 -0.43962 -0.42834 -0.42137 -0.41472 -0.40863 -0.40739 -0.40571 -0.39897 -0.39429 -0.39173 -0.38310 -0.37922 -0.37823 -0.37796 -0.37498 -0.36300 -0.35711 -0.35643 -0.34988 -0.34507 -0.33932 -0.33459 -0.33201 -0.32169 -0.31562 -0.31040 -0.30923 -0.29639 -0.29579 -0.29421 -0.29178 -0.24805 -0.24777 -0.23687 -0.23188 -0.23049 -0.22940 -0.22479 -0.21953 -0.17776 -0.17440 -0.07281 -0.06861 -0.04190 -0.04174 -0.02544 -0.02278 0.03650 0.04501 0.04754 0.05256 0.08425 0.08822 0.08900 0.09361 0.09716 0.10078 0.10850 0.10943 0.11658 0.12642 0.12799 0.13041 0.13226 0.13523 0.13708 0.14016 0.15116 0.15599 0.16230 0.16544 0.16734 0.17272 0.17700 0.17749 0.17907 0.18343 0.18930 0.19842 0.19954 0.20660 0.21164 0.21745 0.22698 0.23067 0.23346 0.23502 0.24169 0.24366 0.24939 0.25427 0.25650 0.25917 0.26061 0.26830 0.27148 0.27829 0.28070 0.28358 0.28727 0.29510 0.29850 0.30135 0.30420 0.30666 0.31886 0.31915 0.32082 0.32450 0.33236 0.33594 0.33942 0.34305 0.34994 0.35246 0.35601 0.36606 0.36643 0.37064 0.37317 0.37826 0.37901 0.38670 0.39105 0.39167 0.39735 0.39890 0.40109 0.40789 0.40793 0.41529 0.42067 0.42283 0.42572 0.43034 0.43568 0.43963 0.44255 0.45958 0.46277 0.47133 0.47335 0.48205 0.49040 0.50360 0.50559 0.50849 0.51733 0.52852 0.53657 0.54290 0.55076 0.56125 0.56520 0.58219 0.59054 0.59593 0.60263 0.61341 0.61442 0.62620 0.62858 0.64770 0.65197 0.65866 0.66434 0.67317 0.67650 0.67761 0.70062 0.71132 0.71215 0.73844 0.73891 0.75903 0.76672 0.78006 0.82130 0.83331 0.83703 0.85417 0.85481 0.86101 0.87431 0.88591 0.89115 0.90463 0.90788 0.91481 0.91705 0.91980 0.93609 0.94282 0.95299 0.97026 0.97333 0.97400 0.98144 1.01744 1.01816 1.02672 1.03182 1.04506 1.04738 1.04915 1.06129 1.06176 1.08304 1.09004 1.11509 1.12024 1.13092 1.13468 1.16037 1.17380 1.18329 1.18511 1.23010 1.23174 1.25642 1.25652 1.30014 1.30035 1.31194 1.32022 1.37023 1.41166 1.43730 1.46711 1.48045 1.51128 1.53162 1.54919 1.68312 1.69046 1.74236 1.76613 22.27598 22.29945 22.35247 22.45985 22.51595 22.51723 22.53925 22.53953 22.55209 22.55253 22.58728 22.60097 22.63064 22.63083 22.66921 22.66998 22.67605 22.68013 22.76193 22.76212 22.76930 22.77446 31.53432 31.54700 41.52096 41.52187 41.56399 41.56861 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.292303 -0.292295 -0.344733 -0.344762 -0.489662 -0.489647 -0.631067 -0.631039 0.299667 0.299708 0.038914 0.038913 0.163539 0.163560 0.404876 0.404871 -0.431383 -0.431387 -0.318409 -0.318424 -0.198793 -0.198795 -0.232626 -0.232637 -0.254289 -0.254299 -0.498462 -0.498463 0.288682 0.234889 0.288676 0.234879 0.374268 0.374283 0.246418 0.246409 0.249979 0.250015 0.227885 0.227883 0.225932 0.225928 0.230258 0.230257 0.238996 0.228282 0.239117 0.239118 0.238992 0.228283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.292303 -0.292295 -0.344733 -0.344762 -0.115394 -0.115364 -0.107496 -0.107484 0.299667 0.299708 0.038914 0.038913 0.163539 0.163560 0.404876 0.404871 -0.184965 -0.184979 -0.068430 -0.068409 0.029092 0.029088 -0.006693 -0.006710 -0.024032 -0.024043 0.207933 0.207930 0.00000 3.08824954e-04 6.16520313e-05 2.20086502e-01 4.68289519e+02 8.21404546e+01 2.84765942e+02 -2.86955540e-03 1.20583037e-02 1.67584901e+02 -2.4541 -1.3646 0.0003 0.0006 0.0008 4.2484 20.3136 22.9617 30.0923 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 20.3133 22.9617 30.0756 42.1486 42.5912 68.9345 74.1557 81.9954 95.1533 104.1649 105.0941 124.4492 127.7465 146.6492 150.3489 166.2580 182.2909 208.7337 209.1854 237.8966 263.9889 268.7587 293.5035 301.6804 318.0428 323.1866 367.5929 376.7513 407.6765 407.9598 447.4156 485.1013 487.0948 506.8091 511.8515 529.2197 540.1637 566.9875 612.7918 614.9463 616.5248 646.6611 673.3625 690.9101 695.2668 696.8816 716.9453 723.3836 732.1589 756.9828 763.2640 810.6387 826.7703 832.4947 834.2967 858.3067 880.2330 895.7610 897.0403 904.0689 917.6403 920.2025 935.9697 957.2931 965.4482 965.5999 985.4063 985.5202 986.4847 986.5757 1009.7055 1026.6825 1027.8811 1044.9177 1088.3483 1088.4055 1113.2560 1113.2810 1129.3433 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