Gaussian 09 GINC-KIMIK2030 CBGUSER 000192470 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 330.2768999999998 0 1 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15892.inp" -scrdir="/scratch/" chk=000192470.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192470 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 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 4 15 17 8 12 33 17 19 5 6 28 7 8 9 10 12 13 29 11 30 16 31 14 18 32 21 22 16 20 19 34 35 36 23 37 38 24 39 25 40 26 41 24 42 43 27 44 27 45 46 1.4867 1.4036 1.4103 1.3948 1.3978 1.0018 1.3517 1.3965 1.4976 1.5222 1.1343 1.4347 1.3987 1.374 1.4322 1.4001 1.4621 1.0764 1.4312 1.0918 1.3701 1.0906 1.4186 1.4314 1.074 1.4049 1.4057 1.432 1.4307 1.3963 1.0725 1.0897 1.0778 1.3726 1.089 1.075 1.3727 1.089 1.3968 1.0904 1.3967 1.0884 1.4258 1.089 1.089 1.3986 1.0891 1.3987 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 15 8 8 12 17 1 1 1 5 5 6 4 4 7 4 4 9 5 5 12 2 2 5 6 6 11 6 6 16 9 9 14 2 2 7 7 7 21 11 11 16 1 1 19 10 10 14 1 1 3 11 11 23 3 3 15 14 14 24 13 13 25 13 13 26 18 18 24 20 20 23 21 21 27 22 22 27 25 25 26 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 17 17 12 33 33 19 5 6 28 6 28 28 7 8 8 9 10 10 12 13 13 5 29 29 11 30 30 16 31 31 14 18 18 7 32 32 21 22 22 16 20 20 19 34 34 14 35 35 3 36 36 23 37 37 15 38 38 24 39 39 25 40 40 26 41 41 24 42 42 23 43 43 27 44 44 27 45 45 26 46 46 126.7797 126.0116 107.0574 109.162 125.4527 125.3778 106.5509 109.9917 109.831 107.227 114.0012 107.9078 107.6185 125.3932 126.9354 107.6523 122.5047 117.4879 119.9981 107.3233 127.0552 125.6204 107.905 123.1846 128.8998 120.5504 121.0756 118.3732 120.4941 118.8317 120.6714 119.3751 121.4552 119.1697 107.9572 123.0554 128.9851 120.5135 119.8994 119.5867 118.9796 119.2671 121.7533 106.0267 123.1738 130.7839 120.6019 120.7583 118.6398 110.1969 123.6139 126.1891 120.3764 118.6882 120.9354 110.1586 121.1456 128.6953 120.3532 118.7036 120.9433 120.0329 119.8932 120.071 120.0453 119.8157 120.1375 120.4235 120.8887 118.6878 120.4101 120.8883 118.7016 120.2566 119.7716 119.9717 120.2248 119.8418 119.9334 119.8534 120.0798 120.0668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 15 17 17 17 4 4 17 17 4 4 15 15 12 12 33 33 8 8 33 33 19 19 17 17 1 1 6 6 28 28 1 1 5 5 28 28 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 6 6 30 30 6 6 31 31 9 9 18 18 9 9 14 14 7 7 22 22 7 7 21 21 11 11 20 20 11 11 16 16 1 1 34 34 11 11 37 37 14 14 39 39 13 13 40 40 13 13 41 41 18 18 42 42 21 21 44 44 22 22 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 4 4 4 4 4 4 15 15 15 15 17 17 17 17 8 8 8 8 12 12 12 12 17 17 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 5 6 28 5 6 28 19 34 19 34 3 36 3 36 5 29 5 29 7 32 7 32 1 36 15 38 7 8 7 8 7 8 9 10 9 10 9 10 12 13 12 13 2 29 2 29 11 30 11 30 16 31 16 31 2 32 2 32 21 22 21 22 14 18 14 18 14 35 14 35 16 20 16 20 23 37 23 37 25 40 25 40 26 41 26 41 10 35 10 35 24 39 24 39 3 38 3 38 24 42 24 42 23 43 23 43 27 44 27 44 27 45 27 45 20 43 20 43 26 46 26 46 25 46 25 46 -92.4494 33.8017 150.4615 82.4919 -151.257 -34.5972 176.6524 -4.6459 0.931 179.6328 -176.7397 3.3838 -0.9762 179.1473 0.14 -178.7732 179.1805 0.2674 -0.142 -179.6341 -179.1835 1.3245 0.6011 -179.5263 0.0027 -179.7584 -142.369 35.8426 93.7719 -88.0166 -25.7051 152.5064 -116.1845 64.927 7.7613 -171.1273 127.4017 -51.4868 178.4969 -1.1314 -0.003 -179.6313 -178.5534 0.2778 -0.0833 178.7479 -178.5414 1.126 0.3201 179.9875 178.8128 -1.7994 -0.1049 179.283 0.088 179.5403 179.7231 -0.8246 -52.4279 127.7862 128.0086 -51.7773 -0.2908 179.7135 -179.967 0.0374 -0.1402 179.7971 -179.5167 0.4207 0.0471 -179.9304 -179.9572 0.0653 179.9414 -0.1255 -0.0542 179.8789 -179.9465 -0.5703 -0.1599 179.2163 179.9798 -0.4585 0.1919 179.7536 0.1654 -179.7733 -179.8577 0.2036 -0.0281 179.9431 179.9951 -0.0337 -0.594 179.144 -179.1589 0.5791 0.0049 179.9889 -179.9267 0.0573 -0.0216 179.9818 -179.9921 0.0112 0.0157 179.897 -179.3593 0.522 -0.0799 179.8542 -179.6401 0.2939 0.0336 -179.9697 -179.9507 0.046 0.0974 -179.9535 -179.7837 0.1654 -0.0652 179.9857 -179.9991 0.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17407 LenP2D= 54376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.92D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00534 0.00681 0.00956 0.01163 0.01402 0.01446 0.01701 0.01715 0.01732 0.01734 0.01751 0.01763 0.01798 0.01872 0.01894 0.01907 0.01931 0.01944 0.01962 0.01982 0.02004 0.02038 0.02043 0.02053 0.02068 0.02070 0.02077 0.02096 0.02097 0.02107 0.02113 0.02120 0.02123 0.02129 0.02175 0.02217 0.02271 0.02396 0.04456 0.04916 0.05178 0.06361 0.06976 0.13436 0.15768 0.15931 0.15966 0.15978 0.15994 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16032 0.19015 0.19849 0.21906 0.21999 0.22002 0.22224 0.22275 0.22356 0.22637 0.23155 0.23441 0.23883 0.24038 0.24315 0.24544 0.24714 0.24770 0.24954 0.25712 0.28062 0.30139 0.31093 0.32605 0.33580 0.34633 0.34702 0.34764 0.34850 0.34918 0.34924 0.34926 0.34930 0.34935 0.34959 0.34998 0.35044 0.35157 0.36300 0.36451 0.36627 0.36680 0.36822 0.37001 0.38009 0.38625 0.38985 0.39239 0.39619 0.40207 0.40699 0.40869 0.41481 0.41626 0.42115 0.42304 0.43695 0.44924 0.45128 0.45568 0.45791 0.45802 0.45883 0.46383 0.46762 0.47510 0.48420 0.48626 0.49875 0.50398 0.52726 RFO step: Lambda=-4.25223367D-07. 1 2 0.00159509 0.00000093 0.00000060 0.00000038 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.82110 2.65033 2.63164 2.63220 2.62942 1.92322 2.54921 2.65713 2.86796 2.90711 2.09747 2.74981 2.64605 2.63803 2.71721 2.65910 2.79695 2.05460 2.71262 2.07149 2.63156 2.07195 2.73710 2.70989 2.05507 2.69064 2.69241 2.71332 2.70860 2.64113 2.05309 2.07211 2.05551 2.64075 2.07231 2.05537 2.64075 2.07235 2.66820 2.06939 2.66525 2.07170 2.70505 2.07016 2.07024 2.67130 2.07093 2.67408 2.07121 2.07041 2.22024 2.19141 1.86645 1.91658 2.18181 2.18476 1.83335 1.94126 1.91195 1.83742 2.01762 1.87541 1.86962 2.21731 2.18754 1.87630 2.13760 2.06394 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-0.00006 -0.00004 0.00026 -0.00030 0.00017 -0.00039 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00030 -0.00002 -0.00034 -0.00014 -0.00025 0.00014 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00012 0.00024 0.00019 0.00014 0.00019 0.00025 0.00030 2.82095 2.65022 2.63149 2.63218 2.62937 1.92335 2.54911 2.65716 2.86795 2.90716 2.09721 2.74959 2.64609 2.63810 2.71725 2.65907 2.79703 2.05467 2.71262 2.07152 2.63159 2.07201 2.73705 2.70986 2.05515 2.69059 2.69240 2.71333 2.70859 2.64124 2.05317 2.07216 2.05559 2.64079 2.07237 2.05546 2.64080 2.07240 2.66822 2.06957 2.66526 2.07180 2.70511 2.07020 2.07028 2.67136 2.07098 2.67418 2.07125 2.07046 2.22026 2.19137 1.86648 1.91665 2.18182 2.18469 1.83330 1.94125 1.91234 1.83738 2.01750 1.87540 1.86938 2.21698 2.18788 1.87627 2.13766 2.06388 2.08149 1.86053 2.24399 2.17812 1.88314 2.13095 2.26749 2.11634 2.08699 2.07983 2.10949 2.07585 2.09780 2.08022 2.12734 2.07562 1.88818 2.12695 2.26721 2.12797 2.09671 2.05847 2.06917 2.07931 2.13470 1.84489 2.12943 2.30814 2.10966 2.09801 2.07552 1.95128 2.14003 2.19182 2.10727 2.07546 2.10045 1.92878 2.11402 2.24031 2.10638 2.07639 2.10042 2.11039 2.08922 2.08271 2.11414 2.07901 2.08973 2.09946 2.09734 2.08638 2.09833 2.09802 2.08684 2.10256 2.08548 2.09506 2.09905 2.08953 2.09452 2.08169 2.10101 2.10048 -1.56314 0.68909 2.69411 1.45598 -2.57497 -0.56996 3.04627 -0.13149 0.00876 3.11419 -3.04932 0.08156 -0.00961 3.12127 0.00324 -3.08314 3.13701 0.05062 -0.00362 -3.10516 -3.13738 0.04427 0.00615 -3.12435 -0.00034 -3.13074 -2.45579 0.60826 1.63239 -1.58674 -0.45336 2.61068 -2.10489 1.05549 0.10481 -3.01800 2.19387 -0.92894 3.07471 -0.03228 -0.00058 -3.10758 -3.07828 0.00232 -0.00159 3.07902 -3.12459 0.01038 -0.00196 3.13301 3.12515 -0.02648 0.00172 3.13328 0.00254 3.09978 3.11119 -0.07475 -0.66060 2.48955 2.52137 -0.61166 0.00008 3.14042 -3.13492 0.00542 0.00044 3.14040 -3.13099 0.00896 0.00204 3.14127 -3.13834 0.00089 3.14152 -0.00174 -0.00133 3.13860 -3.13741 -0.04074 -0.00420 3.09248 3.12728 -0.04076 -0.00609 3.10905 -0.00230 3.14091 -3.14145 0.00176 0.00027 3.14153 3.13941 -0.00251 -0.00534 3.12403 -3.10550 0.02387 0.00060 3.14111 -3.13930 0.00120 -0.00102 3.14127 3.14090 0.00001 0.00863 3.13652 -3.08822 0.03967 0.01202 3.13897 -3.10296 0.02399 0.00059 3.14149 -3.13992 0.00098 -0.00271 3.13934 -3.13053 0.01153 -0.00750 3.13364 -3.13441 0.00673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000027 0.007532 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.450544e-07 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 4 15 17 8 12 33 17 19 5 6 28 7 8 9 10 12 13 29 11 30 16 31 14 18 32 21 22 16 20 19 34 35 36 23 37 38 24 39 25 40 26 41 24 42 43 27 44 27 45 46 1.4929 1.4025 1.3926 1.3929 1.3914 1.0177 1.349 1.4061 1.5177 1.5384 1.1099 1.4551 1.4002 1.396 1.4379 1.4071 1.4801 1.0872 1.4355 1.0962 1.3926 1.0964 1.4484 1.434 1.0875 1.4238 1.4248 1.4358 1.4333 1.3976 1.0864 1.0965 1.0877 1.3974 1.0966 1.0877 1.3974 1.0966 1.412 1.0951 1.4104 1.0963 1.4315 1.0955 1.0955 1.4136 1.0959 1.4151 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 15 8 8 12 17 1 1 1 5 5 6 4 4 7 4 4 9 5 5 12 2 2 5 6 6 11 6 6 16 9 9 14 2 2 7 7 7 21 11 11 16 1 1 19 10 10 14 1 1 3 11 11 23 3 3 15 14 14 24 13 13 25 13 13 26 18 18 24 20 20 23 21 21 27 22 22 27 25 25 26 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 17 17 12 33 33 19 5 6 28 6 28 28 7 8 8 9 10 10 12 13 13 5 29 29 11 30 30 16 31 31 14 18 18 7 32 32 21 22 22 16 20 20 19 34 34 14 35 35 3 36 36 23 37 37 15 38 38 24 39 39 25 40 40 26 41 41 24 42 42 23 43 43 27 44 44 27 45 45 26 46 46 127.2103 125.5588 106.9395 109.8122 125.0083 125.1778 105.0435 111.2262 109.5464 105.2762 115.6012 107.4528 107.1215 127.0422 125.3366 107.504 122.4756 118.2549 119.261 106.5932 128.5955 124.7784 107.899 122.0942 129.9136 121.2595 119.5746 119.165 120.8635 118.9446 120.1895 119.1862 121.8929 118.9209 108.1909 121.8614 129.8957 121.947 120.1176 117.9338 118.5523 119.133 122.3146 105.7062 122.0017 132.2506 120.8774 120.2036 118.9189 111.7952 122.6289 125.5725 120.742 118.9183 120.3396 110.5131 121.116 128.3676 120.6905 118.972 120.3375 120.9173 119.7109 119.3223 121.1366 119.1211 119.7254 120.2892 120.1618 119.549 120.2243 120.2006 119.5751 120.4718 119.4922 120.0316 120.2674 119.7237 120.0037 119.269 120.3804 120.3507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 15 15 15 17 17 17 4 4 17 17 4 4 15 15 12 12 33 33 8 8 33 33 19 19 17 17 1 1 6 6 28 28 1 1 5 5 28 28 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 6 6 30 30 6 6 31 31 9 9 18 18 9 9 14 14 7 7 22 22 7 7 21 21 11 11 20 20 11 11 16 16 1 1 34 34 11 11 37 37 14 14 39 39 13 13 40 40 13 13 41 41 18 18 42 42 21 21 44 44 22 22 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 4 4 4 4 4 4 15 15 15 15 17 17 17 17 8 8 8 8 12 12 12 12 17 17 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 5 6 28 5 6 28 19 34 19 34 3 36 3 36 5 29 5 29 7 32 7 32 1 36 15 38 7 8 7 8 7 8 9 10 9 10 9 10 12 13 12 13 2 29 2 29 11 30 11 30 16 31 16 31 2 32 2 32 21 22 21 22 14 18 14 18 14 35 14 35 16 20 16 20 23 37 23 37 25 40 25 40 26 41 26 41 10 35 10 35 24 39 24 39 3 38 3 38 24 42 24 42 23 43 23 43 27 44 27 44 27 45 27 45 20 43 20 43 26 46 26 46 25 46 25 -89.5621 39.4729 154.3587 83.4143 -147.5507 -32.6649 174.5187 -7.5576 0.4876 178.4113 -174.6668 4.6944 -0.5098 178.8514 0.1899 -176.6228 179.7308 2.9181 -0.2715 -177.8923 -179.8115 2.5677 0.3037 -179.0349 0.019 -179.3689 -140.6955 34.8704 93.5655 -90.8686 -25.962 149.6039 -120.5535 60.5195 6.0395 -172.8874 125.7484 -53.1785 176.0821 -1.8854 -0.1261 -178.0935 -176.3261 0.1531 -0.0361 176.4431 -179.0227 0.612 -0.1061 179.5285 179.0552 -1.5187 0.0929 179.519 0.2405 177.6065 178.3065 -4.3275 -37.8829 142.5873 144.4887 -35.041 0.0016 179.9319 -179.6345 0.2958 0.0271 179.9317 -179.3919 0.5128 0.116 179.9848 -179.8164 0.0524 179.9927 -0.1017 -0.0769 179.8288 -179.7795 -2.3554 -0.2399 177.1842 179.1952 -2.3045 -0.3531 178.1472 -0.1306 179.9635 -179.995 0.0991 0.0149 179.9949 179.8786 -0.1415 -0.3209 179.0107 -177.9419 1.3896 0.0338 179.9715 -179.8705 0.0672 -0.0592 179.9809 179.9612 0.0013 0.4936 179.7266 -176.9404 2.2926 0.6971 179.8645 -177.7943 1.3732 0.0351 179.9953 -179.9029 0.0572 -0.1509 179.8782 -179.3797 0.6493 -0.4377 179.5332 -179.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2768999999998 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.263752 0.000000 2.265457 5.659113 0.000000 1.486702 3.716197 3.697315 0.000000 2.444480 2.258646 4.373629 1.497599 0.000000 2.462244 4.547958 4.664989 1.522151 2.532628 0.000000 3.735748 2.262977 5.548026 2.605800 1.434732 3.493503 0.000000 2.961674 1.394775 4.487208 2.591687 1.398747 3.438233 2.287367 0.000000 3.517554 4.377420 5.707107 2.540182 2.882318 1.373991 3.659916 3.466787 0.000000 3.047453 5.946567 4.921570 2.525947 3.836371 1.432162 4.734739 4.789093 2.430350 0.000000 4.715415 5.673315 6.812060 3.853989 4.309387 2.436222 4.980142 4.828181 1.431179 2.817512 0.000000 4.629317 1.397832 6.214167 3.732627 2.283656 4.583944 1.400120 2.275795 4.482103 5.930015 5.761963 0.000000 4.469585 3.679377 6.296444 3.183675 2.593085 3.898140 1.462056 3.708830 4.199801 4.860867 5.345026 2.546056 0.000000 5.043947 6.836648 6.989152 4.346492 5.177784 2.825912 5.910172 5.859641 2.460144 2.434291 1.418556 6.872489 6.077148 0.000000 1.403601 4.837950 2.289961 2.584416 3.382337 2.953680 4.796859 3.452932 3.740315 3.377954 4.716006 5.501981 5.686655 4.991758 0.000000 4.321705 6.927252 6.111167 3.796571 4.960064 2.433086 5.782307 5.817471 2.814415 1.370149 2.455915 6.919068 5.845544 1.432047 4.387757 0.000000 1.410292 4.855352 1.351698 2.581606 3.295362 3.773302 4.358974 3.724594 4.893330 4.164235 6.102871 5.175660 4.986783 6.350281 2.262809 5.475838 0.000000 5.919460 6.078913 7.996324 5.037029 5.177570 3.748963 5.684905 5.461514 2.497001 4.248700 1.431354 6.210441 6.111732 2.457714 5.826965 3.762855 7.322520 0.000000 2.236511 5.642810 1.396505 3.686200 4.405057 4.275360 5.761375 4.340262 5.134208 4.525157 6.089881 6.380117 6.649149 6.267150 1.396318 5.535982 2.202901 7.194502 0.000000 6.433163 8.113422 8.292398 5.777180 6.568750 4.256434 7.239717 7.189977 3.765494 3.748205 2.458395 8.149271 7.344844 1.430725 6.264719 2.500843 7.727294 2.815651 7.488813 0.000000 4.755546 4.662321 6.778009 3.321670 3.213546 3.512758 2.489381 4.465713 3.759062 4.223549 4.632280 3.660821 1.404858 5.188201 5.892158 4.991180 5.473939 5.431234 6.988753 6.350894 0.000000 5.406637 4.413972 6.927651 4.305253 3.697366 5.198761 2.482455 4.673363 5.597386 6.057573 6.739845 3.151807 1.405706 7.416595 6.713040 7.089850 5.613093 7.495143 7.504701 8.671042 2.428936 0.000000 7.087465 7.442158 9.103923 6.260826 6.518331 4.869219 7.009081 6.822186 3.746184 5.070396 2.433024 7.554891 7.326470 2.817355 6.899490 4.249158 8.489438 1.372556 8.230848 2.428656 6.507215 8.690807 0.000000 7.310701 8.367114 9.237092 6.576678 7.124974 5.076191 7.701022 7.590558 4.249411 4.866561 2.818368 8.436645 7.879300 2.432274 7.091064 3.748790 8.669283 2.428737 8.362697 1.372651 6.916244 9.228259 1.425790 0.000000 5.862144 5.976966 7.771057 4.497586 4.556339 4.607530 3.767863 5.835565 4.922034 5.004925 5.579542 4.864251 2.426738 5.909788 7.045922 5.630258 6.445462 6.355548 8.085358 6.922899 1.396830 2.798054 7.266762 7.524977 0.000000 6.399661 5.786121 7.901101 5.263380 4.908409 5.988863 3.763470 5.995436 6.431890 6.621133 7.417484 4.495237 2.427540 7.932168 7.742975 7.547632 6.563306 8.184414 8.533472 9.091897 2.798695 1.396732 9.267329 9.686474 2.420774 0.000000 6.599503 6.452421 8.285903 5.345897 5.259945 5.744707 4.266721 6.487510 6.152787 6.168442 6.922156 5.205534 2.804680 7.274758 7.891959 6.908018 6.936968 7.690431 8.796871 8.311433 2.424028 2.423693 8.635725 8.922622 1.398589 1.398747 0.000000 2.120353 4.345644 4.011785 1.134336 2.138744 2.156127 2.725123 3.431559 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4.010213 3.280384 5.132456 2.275011 5.613939 6.071419 7.334508 6.165198 6.373486 7.326290 8.405392 8.408511 3.842664 2.989028 3.647241 3.482016 6.764522 5.498971 0.000000 5.045426 8.071614 6.582017 4.717661 6.017199 3.457301 6.884983 6.901292 3.931204 2.162849 3.471147 8.079683 6.911159 2.187834 5.101929 1.096515 6.002335 4.665885 6.073589 2.743837 5.927384 8.206101 4.926445 4.134582 6.479161 8.615804 7.847694 4.818885 6.965017 5.027368 2.495554 9.016083 8.928830 4.728800 0.000000 2.180831 5.006799 2.170274 2.864156 3.480200 4.201034 4.239266 4.091300 5.408185 4.557788 6.657609 5.091490 4.664032 6.888845 3.286036 5.937672 1.087728 7.908720 3.245938 8.285558 5.020104 5.329497 9.113915 9.281580 5.918633 6.191669 6.457975 2.569226 4.261120 5.586652 3.985894 5.995545 5.768178 4.273523 6.468989 0.000000 6.157960 5.670701 8.278087 5.190146 5.044280 4.125785 5.435457 5.218781 2.734976 4.914244 2.186283 5.803323 5.976147 3.473235 6.150916 4.662172 7.523491 1.096621 7.524753 3.936325 5.604938 7.246905 2.168759 3.451070 6.606384 8.041690 7.768948 5.905393 5.444894 2.507945 5.992171 6.393738 6.154558 5.353763 5.619653 8.030538 0.000000 3.296468 6.389017 2.177323 4.722589 5.401416 5.203881 6.787035 5.139971 6.021822 5.336839 6.866803 7.268814 7.781686 6.967850 2.241311 6.238346 3.219431 7.928913 1.087656 8.097475 8.012485 8.817315 8.905954 8.982302 9.184609 9.899650 10.070988 5.346310 4.363456 6.291641 5.044274 8.306628 6.766421 2.803735 6.649775 4.239698 8.132988 0.000000 6.979042 9.172864 8.699763 6.446896 7.432669 4.939898 8.178761 8.146786 4.669766 4.130007 3.475035 9.205614 8.238675 2.186275 6.843565 2.743856 8.139852 3.936344 7.960023 1.096639 7.196013 9.569130 3.450508 2.168755 7.699550 9.953100 9.108965 6.738178 8.194579 5.625871 4.838447 10.041806 9.930020 6.149562 2.517164 8.677262 5.032962 8.420679 0.000000 4.259451 4.781876 6.378541 2.803168 3.006953 2.670247 2.766941 4.304415 2.898436 3.374954 3.741898 4.052330 2.184494 4.283801 5.300795 4.103517 5.115263 4.642892 6.460549 5.484227 1.095072 3.437821 5.743004 6.106065 2.169606 3.915695 3.438281 2.479932 5.122131 3.066486 3.831870 4.699033 5.765541 5.324763 4.940091 4.988445 4.749791 7.481191 6.137395 0.000000 5.969152 4.093309 7.278498 4.999584 4.044923 6.035346 2.720510 4.688552 6.309699 7.079527 7.537712 2.818204 2.179930 8.404366 7.190390 8.168854 6.077249 8.165513 7.878190 9.682022 3.435105 1.096299 9.449164 10.145938 3.913061 2.173575 3.440863 4.615073 5.723564 5.800103 7.191282 2.575438 4.746664 7.619524 9.023490 5.465583 7.778598 8.901333 10.415546 4.347010 0.000000 8.117359 8.168401 10.169741 7.243789 7.384202 5.904818 7.803025 7.641452 4.671103 6.191187 3.455139 8.271309 8.142163 3.944983 7.953969 5.380446 9.501777 2.165916 9.293079 3.438604 7.488974 9.399121 1.095479 2.189936 8.227588 9.992432 9.468081 7.864728 7.766180 4.836950 7.270932 8.826159 8.633037 7.038558 6.004537 10.060618 2.501769 9.776578 4.347794 6.558701 10.049254 0.000000 8.443199 9.627266 10.344579 7.732061 8.331509 6.209723 8.918763 8.828244 5.383172 5.899119 3.947875 9.691162 9.075499 3.454359 8.232127 4.675973 9.752781 3.439388 9.472910 2.166368 8.140421 10.385313 2.190256 1.095521 8.690007 10.818403 10.047549 8.192905 8.890703 6.005291 6.829331 10.384860 10.239832 7.356521 4.843580 10.325969 4.348261 9.897867 2.502409 7.111300 11.178339 2.512416 0.000000 6.321893 6.926810 8.190615 5.010945 5.302673 4.895375 4.709376 6.639239 5.199865 5.076597 5.665751 5.907014 3.454127 5.829734 7.478966 5.535163 6.882660 6.440610 8.503088 6.721192 2.172122 3.912976 7.234281 7.362427 1.095891 3.436465 2.179412 4.291447 7.517936 5.466048 5.262453 6.252894 7.893468 7.604083 6.027580 6.472403 6.658662 9.546927 7.134316 2.488037 5.008929 7.985969 8.189414 0.000000 7.616703 6.473824 8.960179 6.526642 5.969894 7.314192 4.689669 6.907543 7.646680 8.053642 8.650796 5.136813 3.457410 9.290470 8.951732 8.988628 7.674007 9.289742 9.666428 10.429874 3.917515 2.173339 10.403999 10.935642 3.436191 1.096036 2.180558 5.828303 7.956248 7.351375 8.078028 4.848652 7.182803 9.380701 9.680481 6.902864 9.049209 10.738232 11.034133 5.011701 2.497521 11.008224 11.878627 4.346158 0.000000 7.763937 7.602565 9.348314 6.539393 6.456684 6.884401 5.435910 7.681189 7.230785 7.263281 7.917847 6.332131 3.955999 8.254861 9.076860 7.926534 8.009643 8.601715 9.933202 9.201481 3.446294 3.443986 9.490387 9.770428 2.182916 2.183927 1.095612 5.707790 8.685680 7.239200 7.297685 6.324283 8.473903 9.384187 8.438032 7.325606 8.610273 11.017816 9.647907 4.342133 4.346339 10.145507 10.602292 2.516178 2.516756 0.000000 0.2134625 0.1521388 0.1138281 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= 295 295 295 296 296 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17268 LenP2D= 53798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 295 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1088.39503321199 -1088.48666848500 -0.091635273014 -1088.63568128565 -0.149012800648 -1088.01738204434 0.618299241308 -1088.66674484147 -0.649362797126 -1088.72824456229 -0.061499720822 -1088.73203091398 -0.003786351695 -1088.73224593452 -0.000215020540 -1088.73229200651 -0.000046071990 -1088.73229805715 -0.000006050642 -1088.73205646566 0.000241591491 -1088.73207354282 -0.000017077156 -1088.73207232957 0.000001213245 -1088.73207375885 -0.000001429275 -1088.73207377400 -0.000000015151 -1088.73207377580 -0.000000001803 -1088.73207377599 -0.000000000189 -1088.73207377600 -0.000000000009 -1088.73207378 18 1.084108519928e+03 -7.043919934492e+03 2.613933182327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -4.29192236e-01 1.38368193e+00 -1.36312241e+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 7 7 7 6 6 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 0.005500659 -0.006886553 0.008459935 -0.001849899 0.008261472 0.016270547 0.010462392 -0.000938642 0.004397145 0.007752026 0.000947359 0.006929926 0.002057197 -0.001745126 -0.006055599 0.008502189 -0.005434167 0.012496166 0.001164646 -0.001804118 -0.008955651 0.001851079 0.005009890 0.000622363 -0.009115730 0.006347416 -0.011163430 0.011775434 -0.005239037 -0.000165916 0.006782935 -0.000202808 -0.014430524 -0.003355097 -0.008319663 0.001984784 -0.000163712 -0.006162015 -0.005478491 -0.008535860 0.000251460 0.014388425 0.008831241 -0.002061262 0.004767120 -0.013967929 0.005634018 0.001947002 -0.023023286 -0.004265420 -0.007868999 0.014880304 -0.006378223 -0.000608756 0.004671007 0.009961613 -0.000750438 0.008016923 -0.006283079 0.012744272 -0.007482705 -0.000178707 0.002303481 0.005333718 0.000140282 -0.002181353 -0.015330681 0.007110571 -0.001856013 -0.010470269 0.007148743 -0.011366765 -0.007773524 0.005200799 0.005033963 0.010395138 0.002612630 0.000655355 0.002564581 0.008247042 0.006551312 -0.007526314 -0.008143732 -0.009042827 -0.002158925 -0.007513665 -0.002768316 0.002609847 -0.000484290 -0.001312810 0.001957698 -0.001340136 0.002902360 0.005359932 0.004630276 -0.006920661 0.002242839 -0.005764647 -0.013158358 -0.008150448 0.005056389 -0.003787214 -0.001979407 0.000011511 0.004122397 0.005322353 0.003384504 0.001685947 0.002211245 0.000076954 -0.004590610 -0.004443577 -0.007876876 -0.000629223 -0.002519346 0.000110398 0.004378391 -0.002456205 -0.000321593 -0.000910409 0.002819220 -0.003682632 -0.002003172 -0.001405743 0.001544905 -0.004081879 -0.004163031 0.001543380 0.001191504 -0.003351060 0.002618165 0.001968511 0.004786619 0.001124251 0.000949207 0.001371528 0.004052363 0.003337302 0.023023286 0.006547765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.74119610022 -1088.74121614025 -0.000020040029 -1088.74121574535 0.000000394904 -1088.74121630416 -0.000000558817 -1088.74121634576 -0.000000041598 -1088.74121635567 -0.000000009905 -1088.74121635605 -0.000000000388 -1088.74121635606 -0.000000000004 -1088.74121635600 0.000000000055 -1088.74121636 9 1.083234008981e+03 -6.989730202052e+03 2.587301877488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.057650 -14.051041 -13.975509 -9.966338 -9.937904 -9.932045 -9.931380 -9.925459 -9.923194 -9.922856 -9.920965 -9.919467 -9.913594 -9.913364 -9.913064 -9.912568 -9.912265 -9.912076 -9.911089 -9.909454 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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 1.15928 0.83096 0.83539 0.70028 1.01947 0.97536 1.07508 0.13515 0.08356 0.32968 1.15917 0.83117 0.83551 0.69768 1.06153 1.02738 1.02437 0.30016 0.19974 0.18970 1.15987 0.83029 0.89307 0.76871 0.95843 1.02077 0.91244 0.13825 0.13876 0.28052 1.17430 0.81384 0.71965 0.77197 0.91797 0.76538 0.93322 0.07718 0.03047 0.15022 1.17428 0.81388 0.74036 0.44322 0.85932 0.88223 0.87771 0.09149 -0.08451 -0.13388 1.17438 0.81385 0.74943 0.43769 0.86392 0.80978 0.91329 -0.09338 0.16805 -0.22195 1.17428 0.81386 0.74330 0.49033 0.85487 0.88307 0.88965 0.11161 -0.04195 -0.07280 1.17430 0.81419 0.74520 0.54823 0.83878 0.93332 0.84022 0.19140 0.21330 0.10295 1.17435 0.81377 0.74611 0.62345 0.89716 0.79161 0.93289 0.11937 0.21978 0.27349 1.17437 0.81399 0.74881 0.56602 0.90537 0.79970 0.91261 0.08077 0.20662 0.16549 1.17435 0.81379 0.75395 0.44834 0.89906 0.80247 0.90515 -0.08975 0.15256 -0.23470 1.17431 0.81420 0.74711 0.52016 0.88101 0.81746 0.90998 0.22593 0.14045 0.15578 1.17436 0.81381 0.75217 0.48115 0.91368 0.85118 0.83427 -0.23463 0.01882 0.08029 1.17436 0.81382 0.75553 0.45793 0.89979 0.80181 0.90413 -0.09023 0.14722 -0.23912 1.17434 0.81428 0.76024 0.43256 0.88292 0.85735 0.86987 0.16176 -0.02730 0.24680 1.17437 0.81397 0.75009 0.57421 0.90649 0.79014 0.91741 0.16705 0.21228 0.13011 1.17436 0.81433 0.77628 0.40967 0.88525 0.85936 0.84356 0.12938 0.11798 0.20192 1.17438 0.81400 0.75299 0.55194 0.90534 0.79034 0.91657 0.13311 0.20893 0.17733 1.17438 0.81428 0.76004 0.50640 0.83426 0.94561 0.82160 0.12223 0.16347 0.21750 1.17438 0.81401 0.75302 0.54740 0.89195 0.79193 0.92854 0.10647 0.21199 0.18607 1.17437 0.81393 0.75073 0.57002 0.93134 0.85646 0.82854 0.19506 0.11725 0.15775 1.17438 0.81398 0.75043 0.56484 0.91037 0.86457 0.83653 0.13061 0.15505 0.20892 1.17441 0.81413 0.75424 0.53404 0.89772 0.79293 0.91354 0.04876 0.22223 0.09294 1.17441 0.81414 0.75438 0.53683 0.91247 0.79160 0.89962 0.16387 0.21276 -0.01671 1.17441 0.81411 0.75370 0.53346 0.91601 0.85480 0.83390 0.04434 0.13013 0.20420 1.17442 0.81413 0.75423 0.52912 0.92642 0.85261 0.82491 0.13711 0.10288 0.11913 1.17441 0.81416 0.75392 0.53735 0.90278 0.86507 0.83571 0.00059 0.18650 0.17772 0.50918 0.24056 0.51195 0.20129 0.51257 0.21448 0.51498 0.23407 0.51342 0.21711 0.49458 0.19307 0.51038 0.20571 0.51536 0.24589 0.51260 0.22609 0.51598 0.24137 0.51435 0.23567 0.51569 0.24432 0.51641 0.22959 0.51663 0.24889 0.51594 0.25467 0.51588 0.25463 0.51627 0.25548 0.51634 0.25935 0.51604 0.25521 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 N N N C C 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 -0.144203 -0.326414 -0.101102 -0.354188 0.335900 0.384934 0.153781 -0.401869 -0.591984 -0.373743 0.374788 -0.386404 0.314905 0.374766 -0.172789 -0.436141 -0.212095 -0.424932 -0.359771 -0.405769 -0.395441 -0.409698 -0.244956 -0.243372 -0.259058 -0.234956 -0.248220 0.250261 0.286763 0.272953 0.250954 0.269467 0.312342 0.283901 0.238746 0.261315 0.242658 0.249983 0.239997 0.254001 0.234479 0.229387 0.229493 0.228259 0.224312 0.228755 0.00000 -3.95304855e-01 1.28170645e+00 -1.46998491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0048 3.2578 -3.7363 5.0579 -140.6322 -176.6916 -138.2827 6.1845 -11.7677 16.0966 11.2366 -24.8227 13.5861 6.1845 -11.7677 16.0966 -18.7339 104.6018 -69.9792 -44.2492 68.3424 -22.7636 13.4923 7.2127 -48.5874 39.3376 -6739.9267 -5300.7692 -1584.7322 -87.6036 -63.5119 389.6313 485.7530 -118.9736 231.0120 -2006.4215 -1354.7715 -1147.2395 52.5908 12.3155 -53.6134 0 -1088.7412164 3.571E-9 3.289E-5 8.3541436,-18.4550888,10.1009453,4.5979915,-8.7489712,11.9674557 C01 [X(C24H19N3)] -0.3953049 1.2817065 -1.4699849 @ 0.000040527 -0.000006493 0.000064456 -0.000009965 0.000032974 0.000093208 -0.000005279 0.000062927 0.000081133 0.000002794 -0.000007722 0.000096897 -0.000032254 0.000063029 -0.000022071 0.000029872 0.000033051 0.000015753 0.000030594 -0.000131341 -0.000004441 0.000060276 -0.000016665 -0.000004836 -0.000031660 0.000025141 -0.000029091 -0.000010869 0.000010404 -0.000009838 -0.000018951 0.000005685 0.000016855 -0.000110255 0.000037472 -0.000055527 0.000035519 0.000034802 0.000051916 0.000008241 -0.000004445 -0.000019780 0.000046132 0.000061966 -0.000013492 -0.000015569 0.000008086 0.000006250 -0.000037777 -0.000059427 -0.000113294 0.000023522 -0.000018576 0.000006766 0.000036391 -0.000048302 -0.000012310 0.000013223 -0.000011764 0.000019770 0.000032625 -0.000009070 -0.000026687 -0.000002981 0.000033525 0.000014683 -0.000003766 -0.000000250 0.000007497 0.000000359 -0.000002964 0.000006280 0.000007464 0.000000038 0.000023047 0.000000230 0.000000965 -0.000020912 -0.000017810 -0.000002941 -0.000009730 -0.000042021 -0.000010647 -0.000054073 -0.000004045 -0.000021335 -0.000011000 0.000009867 0.000006438 -0.000001327 0.000023332 -0.000010058 0.000009588 0.000016367 0.000006120 -0.000017894 0.000011939 -0.000018613 -0.000052526 -0.000015084 -0.000005341 -0.000019990 -0.000005060 -0.000000094 0.000013371 0.000022301 0.000039916 -0.000014992 0.000012131 -0.000005506 -0.000006149 -0.000028130 -0.000013236 -0.000006335 0.000002600 -0.000008046 0.000024484 -0.000052269 -0.000052302 -0.000000260 0.000011122 -0.000025216 -0.000015298 -0.000023526 0.000005830 0.000003972 -0.000012179 0.000007011 -0.000009303 -0.000017434 0.000002895 -0.000004118 0.000013696 -0.000002796 -0.000005012 0.000005761 0.000014873 0.000004358 330.2768999999998 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000192470 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 330.2768999999998 0 1 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16586.inp" -scrdir="/scratch/" chk=000192470-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 000192470 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 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000046 0.063157 0.020094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.099946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.4530479322 308 724 308 92 92 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 46 46 46 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 0 330.2768999999998 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.274673 0.000000 2.270268 5.641607 0.000000 1.492859 3.726660 3.701297 0.000000 2.484449 2.258242 4.401901 1.517660 0.000000 2.476279 4.623736 4.685755 1.538375 2.586036 0.000000 3.794668 2.266842 5.577996 2.661091 1.455136 3.582109 0.000000 2.976321 1.392898 4.493266 2.592706 1.400228 3.497306 2.302981 0.000000 3.580525 4.508801 5.791382 2.573245 2.952944 1.395987 3.746738 3.582632 0.000000 3.036440 6.017879 4.904105 2.555078 3.896472 1.437887 4.845181 4.837251 2.445110 0.000000 4.776630 5.820789 6.897897 3.895754 4.385649 2.467591 5.080646 4.949118 1.435458 2.843822 0.000000 4.663555 1.391430 6.209317 3.771633 2.294975 4.679262 1.407133 2.278168 4.604087 6.038274 5.903590 0.000000 4.574077 3.694755 6.360844 3.293366 2.644832 4.031238 1.480084 3.747927 4.297728 5.040449 5.462102 2.558634 0.000000 5.092925 6.989585 7.047578 4.404263 5.274570 2.867057 6.047291 5.980766 2.487211 2.460302 1.448413 7.039705 6.252672 0.000000 1.402494 4.812786 2.303854 2.593829 3.402897 3.000732 4.837491 3.435649 3.842137 3.403289 4.826840 5.505444 5.785002 5.089938 0.000000 4.340869 7.039543 6.125078 3.847297 5.044385 2.461934 5.916283 5.901646 2.834694 1.392559 2.479415 7.063365 6.041448 1.435826 4.449288 0.000000 1.392605 4.861279 1.348983 2.566315 3.324481 3.754317 4.400723 3.739483 4.929874 4.109159 6.133557 5.196622 5.059943 6.357788 2.245989 5.447665 0.000000 5.997150 6.259376 8.110584 5.081520 5.256986 3.784703 5.777986 5.608601 2.508393 4.277629 1.434012 6.364496 6.199275 2.482582 5.956801 3.785590 7.375987 0.000000 2.231951 5.600132 1.406092 3.689226 4.419632 4.312257 5.785775 4.318131 5.234432 4.533634 6.200914 6.360843 6.724978 6.357339 1.397628 5.581919 2.186661 7.333423 0.000000 6.485245 8.277354 8.356542 5.837529 6.667266 4.300072 7.379541 7.317250 3.791706 3.781344 2.484702 8.325830 7.521570 1.433331 6.369547 2.513231 7.736924 2.839706 7.589064 0.000000 4.721730 4.761741 6.678846 3.315424 3.232863 3.587193 2.539313 4.527347 3.878672 4.317206 4.801503 3.779784 1.423827 5.377558 5.906453 5.141199 5.353878 5.618006 6.953268 6.561175 0.000000 5.692923 4.389114 7.210267 4.560401 3.829594 5.426028 2.517310 4.746854 5.717868 6.369733 6.859691 3.083508 1.424761 7.635442 6.961106 7.388252 5.924934 7.532688 7.758422 8.875232 2.440869 0.000000 7.182803 7.648040 9.234592 6.331430 6.624433 4.928868 7.134031 6.990301 3.782144 5.120583 2.461278 7.740330 7.450653 2.849575 7.049376 4.284973 8.556917 1.397424 8.390218 2.452701 6.733525 8.760794 0.000000 7.393892 8.560694 9.344817 6.652386 7.236449 5.137999 7.843714 7.746140 4.287669 4.920286 2.852428 8.628069 8.041524 2.460056 7.229297 3.784847 8.716500 2.453497 8.504322 1.397426 7.151142 9.373649 1.431450 0.000000 5.898982 6.075049 7.732650 4.566212 4.615711 4.739302 3.832297 5.917189 5.059909 5.183978 5.769029 4.973665 2.467135 6.146701 7.127813 5.857750 6.392716 6.539593 8.115944 7.182087 1.411951 2.817125 7.496400 7.787761 0.000000 6.706646 5.786407 8.202937 5.540398 5.053308 6.249668 3.818139 6.087263 6.575827 6.989502 7.566789 4.465737 2.469262 8.195030 8.027492 7.905558 6.885062 8.239163 8.820821 9.342515 2.821505 1.410390 9.355806 9.865113 2.440614 0.000000 6.801088 6.514341 8.442440 5.549466 5.380445 5.970025 4.340311 6.589264 6.307724 6.485034 7.103482 5.260020 2.860388 7.547750 8.106589 7.239597 7.096217 7.810561 8.985955 8.588156 2.452788 2.450206 8.795456 9.154146 1.413592 1.415063 0.000000 2.081759 4.334598 3.963231 1.109936 2.132061 2.145676 2.774165 3.404432 3.287619 2.756848 4.497541 4.069756 2.919379 4.823888 3.389023 4.082691 2.668776 5.733284 4.273499 6.230013 2.784849 4.058247 6.923980 7.137520 3.847481 4.855092 4.773896 0.000000 2.908177 2.175209 4.111540 3.002942 2.257515 3.767854 3.370494 1.087247 3.870155 4.990586 5.134686 3.306605 4.786678 6.097059 2.919395 6.005392 3.669208 5.788620 3.691420 7.394360 5.466680 5.804119 7.116450 7.830647 6.863124 7.135652 7.600147 3.952759 0.000000 3.846919 3.650678 6.026529 2.784442 2.558262 2.158922 3.194646 2.939054 1.096187 3.441364 2.189934 3.792295 3.969024 3.478060 4.140549 3.930862 5.150427 2.739695 5.502716 4.670818 3.859061 5.335242 4.130974 4.927746 5.144583 6.325514 6.254630 3.580768 3.338741 0.000000 2.861877 6.421757 4.375774 2.725805 4.221017 2.189896 5.174025 5.208543 3.430416 1.096427 3.940132 6.421163 5.285093 3.455288 3.356677 2.162626 3.616972 5.374001 4.222465 4.672544 4.606709 6.503219 6.193049 5.899761 5.359508 7.061579 6.566614 2.642995 5.336768 4.336719 0.000000 5.732159 2.171688 7.205862 4.811097 3.364112 5.670294 2.263990 3.306260 5.501644 7.018121 6.722334 1.087495 2.974418 7.902703 6.587801 7.997761 6.193141 7.046161 7.411043 9.136592 4.257824 3.061968 8.386333 9.348291 5.265553 4.352228 5.313245 5.009739 4.280720 4.637715 7.413312 0.000000 5.052025 1.017721 6.196244 4.660582 3.238188 5.511249 3.247331 2.145330 5.297802 6.907282 6.540072 2.145575 4.628568 7.762878 5.414357 7.888075 5.574742 6.841357 6.092287 9.004036 5.736387 5.185739 8.202603 9.195773 7.026028 6.582232 7.397044 5.316736 2.556316 4.377947 7.328354 2.553759 0.000000 2.182282 4.940114 3.371457 2.896734 3.625891 2.791288 5.068821 3.569035 3.308976 3.224183 4.104000 5.690357 6.055122 4.415074 1.086449 4.010213 3.280384 5.132456 2.275010 5.613940 6.071419 7.334508 6.165199 6.373486 7.326291 8.405392 8.408512 3.842664 2.989029 3.647241 3.482015 6.764523 5.498972 0.000000 5.045425 8.071615 6.582017 4.717661 6.017199 3.457302 6.884983 6.901292 3.931204 2.162849 3.471147 8.079683 6.911160 2.187834 5.101930 1.096515 6.002335 4.665885 6.073589 2.743838 5.927384 8.206101 4.926445 4.134582 6.479161 8.615804 7.847695 4.818886 6.965017 5.027368 2.495553 9.016083 8.928830 4.728800 0.000000 2.180831 5.006799 2.170274 2.864156 3.480200 4.201034 4.239266 4.091301 5.408185 4.557788 6.657609 5.091490 4.664032 6.888844 3.286037 5.937672 1.087728 7.908720 3.245939 8.285559 5.020104 5.329496 9.113915 9.281580 5.918632 6.191668 6.457975 2.569225 4.261121 5.586652 3.985894 5.995545 5.768178 4.273523 6.468990 0.000000 6.157960 5.670701 8.278087 5.190146 5.044280 4.125785 5.435456 5.218780 2.734976 4.914244 2.186284 5.803323 5.976147 3.473236 6.150917 4.662172 7.523491 1.096621 7.524753 3.936325 5.604938 7.246904 2.168759 3.451070 6.606383 8.041689 7.768948 5.905393 5.444894 2.507946 5.992171 6.393738 6.154558 5.353764 5.619653 8.030538 0.000000 3.296467 6.389017 2.177323 4.722588 5.401415 5.203881 6.787034 5.139971 6.021821 5.336839 6.866802 7.268813 7.781686 6.967850 2.241310 6.238346 3.219430 7.928913 1.087655 8.097475 8.012485 8.817315 8.905954 8.982302 9.184608 9.899649 10.070988 5.346309 4.363455 6.291641 5.044274 8.306627 6.766421 2.803734 6.649774 4.239698 8.132988 0.000000 6.979041 9.172865 8.699763 6.446895 7.432670 4.939898 8.178761 8.146786 4.669766 4.130007 3.475035 9.205614 8.238676 2.186276 6.843565 2.743855 8.139852 3.936344 7.960023 1.096639 7.196013 9.569130 3.450508 2.168755 7.699550 9.953100 9.108966 6.738178 8.194580 5.625871 4.838446 10.041806 9.930020 6.149562 2.517164 8.677262 5.032962 8.420678 0.000000 4.259451 4.781876 6.378541 2.803169 3.006953 2.670247 2.766940 4.304415 2.898437 3.374954 3.741899 4.052330 2.184494 4.283801 5.300795 4.103518 5.115263 4.642892 6.460549 5.484227 1.095071 3.437821 5.743005 6.106066 2.169606 3.915694 3.438281 2.479932 5.122132 3.066486 3.831869 4.699033 5.765540 5.324763 4.940091 4.988445 4.749791 7.481190 6.137396 0.000000 5.969152 4.093309 7.278498 4.999584 4.044924 6.035346 2.720510 4.688552 6.309699 7.079528 7.537712 2.818205 2.179930 8.404366 7.190390 8.168854 6.077249 8.165513 7.878191 9.682022 3.435105 1.096298 9.449164 10.145939 3.913060 2.173574 3.440862 4.615073 5.723565 5.800103 7.191282 2.575439 4.746664 7.619525 9.023490 5.465583 7.778598 8.901333 10.415546 4.347009 0.000000 8.117358 8.168400 10.169741 7.243789 7.384201 5.904818 7.803024 7.641451 4.671103 6.191187 3.455139 8.271309 8.142163 3.944984 7.953969 5.380446 9.501776 2.165917 9.293078 3.438604 7.488974 9.399121 1.095479 2.189936 8.227588 9.992432 9.468081 7.864728 7.766180 4.836950 7.270931 8.826158 8.633036 7.038558 6.004537 10.060618 2.501769 9.776578 4.347794 6.558701 10.049253 0.000000 8.443198 9.627266 10.344579 7.732061 8.331509 6.209723 8.918763 8.828243 5.383171 5.899119 3.947875 9.691161 9.075499 3.454359 8.232128 4.675973 9.752781 3.439388 9.472910 2.166367 8.140421 10.385313 2.190255 1.095521 8.690006 10.818402 10.047548 8.192905 8.890703 6.005290 6.829330 10.384859 10.239832 7.356521 4.843580 10.325969 4.348260 9.897867 2.502409 7.111300 11.178338 2.512416 0.000000 6.321893 6.926811 8.190615 5.010946 5.302674 4.895376 4.709377 6.639239 5.199866 5.076597 5.665752 5.907014 3.454128 5.829733 7.478966 5.535163 6.882661 6.440610 8.503089 6.721192 2.172123 3.912978 7.234282 7.362427 1.095892 3.436466 2.179413 4.291448 7.517937 5.466048 5.262453 6.252894 7.893468 7.604083 6.027580 6.472403 6.658662 9.546927 7.134316 2.488037 5.008930 7.985969 8.189413 0.000000 7.616704 6.473825 8.960179 6.526643 5.969895 7.314192 4.689670 6.907544 7.646681 8.053642 8.650797 5.136814 3.457410 9.290471 8.951732 8.988628 7.674007 9.289742 9.666429 10.429875 3.917516 2.173340 10.404000 10.935643 3.436191 1.096037 2.180558 5.828304 7.956249 7.351375 8.078029 4.848652 7.182803 9.380702 9.680482 6.902864 9.049209 10.738232 11.034133 5.011702 2.497521 11.008224 11.878627 4.346159 0.000000 7.763937 7.602566 9.348315 6.539394 6.456685 6.884401 5.435910 7.681190 7.230786 7.263281 7.917847 6.332132 3.955999 8.254861 9.076861 7.926534 8.009643 8.601715 9.933203 9.201481 3.446294 3.443987 9.490388 9.770429 2.182917 2.183928 1.095612 5.707790 8.685681 7.239200 7.297685 6.324283 8.473903 9.384188 8.438033 7.325606 8.610273 11.017816 9.647907 4.342133 4.346340 10.145507 10.602292 2.516178 2.516756 0.000000 C24H19N3 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 0 330.2768999999998 AuxInfo=1/0/N:27,25,26,24,23,20,21,22,18,16,10,19,15,9,12,8,17,14,13,11,6,7,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:46NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s5;s6;s6;s9;s2s7;s7;s11;s1;s10s14;s1s3;s11;s3s15;s14;s13;s13;s18;s20s23;s21;s22;s25s26;s4;s8;s9;s10;s12;s2;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134625 0.1521388 0.1138281 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= 20100 NPrTT= 103909 LenC2= 17268 LenP2D= 53798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.22D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 295 295 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1088.42638141066 -1088.51062624320 -0.084244832535 -1088.64711529923 -0.136489056030 -1088.10727411307 0.539841186157 -1088.68641925230 -0.579145139229 -1088.73862153723 -0.052202284930 -1088.74120624057 -0.002584703342 -1088.74132352552 -0.000117284946 -1088.74135619329 -0.000032667770 -1088.74116858342 0.000187609864 -1088.74118574746 -0.000017164038 -1088.74118036974 0.000005377721 -1088.74118684308 -0.000006473339 -1088.74118700208 -0.000000158998 -1088.74118700527 -0.000000003189 -1088.74118700552 -0.000000000249 -1088.74118700549 0.000000000025 -1088.74118700562 -0.000000000124 -1088.74118701 18 1.083234213836e+03 -6.989730729060e+03 2.587302280286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 750000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 6.69D+02 9.09D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.30D+02 1.46D+00. 138 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.17D-01 5.08D-02. 138 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.54D-04 1.47D-03. 106 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.10D-07 3.36D-05. 16 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.28D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.46D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 677 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.418 19.389 268.262 -5.578 8.477 242.424 600.537 55.465 473.922 -7.800 10.931 522.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9299S 2017-10-19T01:40:21.000+02:00 -14.05765 -14.05104 -13.97551 -9.96633 -9.93790 -9.93204 -9.93138 -9.92546 -9.92319 -9.92285 -9.92096 -9.91946 -9.91359 -9.91336 -9.91306 -9.91256 -9.91226 -9.91207 -9.91108 -9.90945 -9.90924 -9.90616 -9.90518 -9.90518 -9.90461 -9.90395 -9.90188 -0.92834 -0.90697 -0.81481 -0.79802 -0.77812 -0.75499 -0.73348 -0.70964 -0.69859 -0.68167 -0.67306 -0.67078 -0.66099 -0.65566 -0.63278 -0.57333 -0.56753 -0.55563 -0.54974 -0.54489 -0.53170 -0.52983 -0.50868 -0.50247 -0.50024 -0.47749 -0.46652 -0.45864 -0.45379 -0.43910 -0.41176 -0.40789 -0.40558 -0.40353 -0.39400 -0.38985 -0.38727 -0.38492 -0.37989 -0.37264 -0.36983 -0.36857 -0.36757 -0.35825 -0.35640 -0.35516 -0.34800 -0.34075 -0.32863 -0.32188 -0.30581 -0.30441 -0.29842 -0.29552 -0.29383 -0.26292 -0.24976 -0.23659 -0.22571 -0.22523 -0.20991 -0.20477 -0.19947 -0.19596 -0.18961 -0.07633 -0.05261 -0.04730 -0.03758 -0.01829 -0.01365 -0.00878 0.02397 0.03196 0.03713 0.03884 0.09165 0.09405 0.09657 0.10045 0.10519 0.10721 0.11076 0.11255 0.11571 0.12145 0.12567 0.12765 0.13047 0.13252 0.13521 0.13746 0.14084 0.14928 0.15730 0.15952 0.16879 0.17131 0.17420 0.18315 0.19256 0.19823 0.20246 0.20319 0.21263 0.21445 0.21581 0.21970 0.22355 0.23358 0.23714 0.24638 0.25317 0.25694 0.26218 0.26657 0.27393 0.27613 0.28026 0.28271 0.29073 0.29799 0.29957 0.30609 0.30888 0.31651 0.31881 0.32808 0.33103 0.33601 0.33730 0.34250 0.34565 0.34827 0.35031 0.35462 0.35673 0.36151 0.36914 0.37104 0.37389 0.37579 0.37811 0.38061 0.38737 0.38900 0.39351 0.39529 0.39891 0.40499 0.40781 0.40798 0.41681 0.41937 0.42539 0.43531 0.43803 0.44074 0.44665 0.45029 0.45185 0.45833 0.45973 0.46960 0.47536 0.48654 0.49111 0.49956 0.50321 0.51054 0.51638 0.52376 0.53246 0.53589 0.54572 0.56188 0.56781 0.57061 0.57990 0.58466 0.58713 0.60272 0.61487 0.61751 0.62822 0.63204 0.63299 0.63900 0.64393 0.65250 0.66246 0.68135 0.68531 0.68796 0.70327 0.71985 0.74088 0.75024 0.75562 0.77856 0.78440 0.78521 0.80142 0.80594 0.82119 0.83092 0.83650 0.84921 0.85660 0.88500 0.90883 0.91303 0.91957 0.92963 0.93279 0.94132 0.95562 0.96410 0.97108 0.98397 0.99393 0.99895 1.01079 1.03437 1.04785 1.05600 1.07386 1.09329 1.10609 1.12318 1.13042 1.14664 1.16004 1.17167 1.17688 1.18819 1.20585 1.21354 1.22558 1.23898 1.25483 1.27671 1.28583 1.29274 1.34932 1.39463 1.40066 1.43161 1.45440 1.46017 1.49433 1.50699 1.51709 1.53985 22.27734 22.35680 22.42449 22.47749 22.48141 22.48834 22.55799 22.56049 22.56534 22.57571 22.59781 22.60702 22.63658 22.65018 22.67154 22.68774 22.69326 22.69811 22.71579 22.76030 22.76487 22.78389 22.78877 22.79878 31.44737 31.48605 31.53091 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 N N N C C 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 -0.144274 -0.326484 -0.101124 -0.354140 0.335956 0.384931 0.153752 -0.401908 -0.592127 -0.373669 0.374927 -0.386317 0.314848 0.374926 -0.172729 -0.436251 -0.212073 -0.425101 -0.359752 -0.405854 -0.395342 -0.409640 -0.244947 -0.243357 -0.259089 -0.234964 -0.248219 0.250260 0.286757 0.272941 0.250952 0.269451 0.312347 0.283858 0.238781 0.261326 0.242709 0.249987 0.240020 0.253965 0.234457 0.229387 0.229489 0.228272 0.224317 0.228746 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 N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.144274 -0.014137 -0.101124 -0.103879 0.335956 0.384931 0.153752 -0.115151 -0.319186 -0.122717 0.374927 -0.116866 0.314848 0.374926 0.111129 -0.197470 0.049253 -0.182391 -0.109765 -0.165834 -0.141378 -0.175183 -0.015560 -0.013868 -0.030818 -0.010646 -0.019474 0.00000 -3.53024134e-01 -1.37792187e+00 1.39160152e+00 3.25418380e+02 1.93889345e+01 2.68262224e+02 -5.57772795e+00 8.47744936e+00 2.42423548e+02 -7.2959 -4.0872 -1.4780 -0.0007 -0.0005 0.0003 19.1021 21.1817 39.3556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0566 21.1269 39.3543 45.7865 47.3185 67.1904 71.7417 89.9297 115.9589 143.9248 182.6176 193.3365 206.4044 249.2075 267.3734 276.8036 301.0084 336.9761 368.1191 394.8073 408.2098 411.9606 452.8406 481.9345 506.8658 512.4288 532.5080 546.0783 578.3095 615.7742 619.5390 624.9583 632.1512 647.6192 655.2266 665.8138 673.9622 706.0842 731.1622 738.0851 748.2155 758.5291 763.5210 775.8382 783.9102 787.6626 796.5557 801.1043 806.2500 838.6267 842.9256 856.2691 878.7826 881.5150 893.7109 902.6704 923.5486 935.8862 956.0415 964.0048 977.9477 980.8552 983.8599 991.1136 993.4454 995.7997 1006.8963 1023.5445 1032.4494 1048.7653 1075.5481 1083.1077 1105.0207 1122.1037 1132.7490 1154.5038 1167.8585 1172.2045 1174.3464 1179.5306 1193.8172 1205.7249 1224.5070 1229.4834 1249.7447 1254.8259 1257.2187 1273.8115 1291.7085 1313.3245 1324.5253 1329.6868 1353.8019 1364.3564 1372.1575 1394.7371 1412.2711 1425.2351 1431.4542 1433.5155 1437.6900 1447.3566 1466.4595 1466.8583 1474.9148 1512.1424 1530.3445 1563.6350 1583.5893 1585.3631 1606.8568 1616.6825 1642.0039 2976.9379 3119.8612 3120.7494 3120.9699 3125.4589 3128.2165 3132.7205 3141.0701 3143.0180 3144.1927 3150.4956 3162.6360 3164.2588 3222.7879 3230.7219 3231.0776 3235.5018 3252.4223 3610.8764 5.8639 4.7466 4.6851 4.8126 4.8379 4.6058 4.8448 5.2131 4.5693 4.9308 3.7802 5.2053 5.2052 5.3940 4.5546 5.1875 5.0849 6.0344 5.7517 3.1503 3.0313 4.0115 4.7197 2.5416 4.3697 5.9163 3.7836 5.1963 1.7234 5.8012 3.6474 2.7776 2.3799 3.6318 3.1942 4.2282 2.6119 1.8880 2.0149 1.2719 1.3937 2.8679 2.8576 1.4640 2.5192 2.7247 1.7670 2.9481 3.1417 1.4921 1.4431 1.2495 2.7033 2.4995 4.6088 4.2102 1.4720 1.5701 3.4520 1.4636 1.6305 1.4223 3.2461 3.9214 1.3546 1.4140 3.9331 2.2554 2.0139 1.5906 1.7249 1.7381 1.8048 1.8247 1.9200 1.6977 1.2508 1.0585 1.1117 1.3367 1.1214 1.9937 1.8436 2.3407 1.4554 2.0256 2.0700 1.8311 2.5916 1.7291 3.8176 2.0358 2.0578 2.1789 5.4131 2.9276 5.5187 3.2319 2.4510 3.2324 2.4693 2.7436 2.7063 4.0253 2.3197 3.6072 4.7511 5.1126 7.0983 6.1115 5.5710 6.1495 6.7675 1.0827 1.0865 1.0863 1.0847 1.0892 1.0873 1.0908 1.0926 1.0951 1.0972 1.0956 1.1003 1.1014 1.0914 1.0967 1.0971 1.1008 1.1088 1.0817 0.0013 0.0012 0.0043 0.0059 0.0064 0.0123 0.0147 0.0248 0.0362 0.0602 0.0743 0.1146 0.1307 0.1974 0.1918 0.2342 0.2714 0.4037 0.4592 0.2893 0.2976 0.4011 0.5702 0.3478 0.6614 0.9153 0.6321 0.9130 0.3396 1.2960 0.8248 0.6392 0.5603 0.8975 0.8080 1.1044 0.6990 0.5546 0.6347 0.4082 0.4597 0.9722 0.9815 0.5192 0.9121 0.9960 0.6606 1.1147 1.2032 0.6183 0.6041 0.5398 1.2300 1.1444 2.1689 2.0212 0.7397 0.8103 1.8590 0.8014 0.9187 0.8062 1.8513 2.2695 0.7877 0.8261 2.3494 1.3921 1.2648 1.0308 1.1757 1.2014 1.2984 1.3536 1.4515 1.3332 1.0051 0.8570 0.9033 1.0958 0.9416 1.7077 1.6287 2.0847 1.3393 1.8792 1.9277 1.7505 2.5476 1.7572 3.9460 2.1207 2.2221 2.3897 6.0048 3.3554 6.4852 3.8680 2.9590 3.9137 3.0071 3.3862 3.4289 5.1029 2.9732 4.8596 6.5557 7.3648 10.4880 9.0501 8.4749 9.4697 10.7505 5.6534 6.2310 6.2333 6.2252 6.2686 6.2691 6.3075 6.3516 6.3739 6.3907 6.4071 6.4845 6.4976 6.6789 6.7444 6.7483 6.7893 6.9109 8.3096 0.3677 0.2494 0.0101 1.3472 1.6630 0.1751 0.6154 1.8727 3.2001 0.5350 2.0927 0.9070 2.0313 1.6873 1.5098 0.3310 0.3512 2.4016 4.3480 0.2302 0.1250 0.1533 3.0538 19.8619 0.7170 0.2500 7.7090 0.5928 97.8272 0.5915 13.0251 8.3786 8.8925 0.4278 14.3897 6.2436 4.0503 37.3926 3.7336 21.1495 18.1583 30.0242 41.9124 77.0518 48.1849 2.3537 12.8748 66.6697 21.1852 17.4698 1.5448 0.9460 16.7399 8.4193 5.2726 2.3779 2.5968 6.7871 0.6051 3.8170 0.4121 3.6723 14.7335 2.5419 0.0254 0.1273 22.6264 3.5418 2.9716 52.9948 26.2843 25.3647 10.6794 17.7443 4.3059 4.2009 2.3656 0.3148 2.8393 8.6322 2.3419 57.0401 10.5669 1.0468 1.3608 3.4618 28.0339 9.1458 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