Gaussian 09 GINC-KIMIK2028 CBGUSER 000245068 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7308.inp" -scrdir="/scratch/" chk=000245068.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 000245068 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 23 23 23 22 23 8 10 11 6 12 31 17 19 6 7 24 25 9 26 8 27 28 29 30 32 33 34 14 35 36 15 37 38 13 16 17 18 39 40 41 42 43 44 19 45 20 21 46 47 22 48 22 49 50 51 52 1.3754 1.4475 1.5 1.5011 1.5021 1.49 1.3891 1.0162 1.3925 1.3361 1.5431 1.5317 1.1065 1.1089 1.5345 1.125 1.539 1.1086 1.1097 1.1102 1.1129 1.095 1.0988 1.0954 1.5297 1.114 1.1111 1.5294 1.1143 1.1111 1.4514 1.3968 1.4344 1.4208 1.0955 1.0991 1.0943 1.0957 1.0992 1.0944 1.4154 1.083 1.4205 1.3756 1.0923 1.0987 1.3842 1.0906 1.4252 1.0838 1.0934 1.0934 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 22 8 8 10 6 6 12 17 6 6 6 7 7 24 3 3 3 5 5 9 5 5 5 8 8 27 2 2 2 7 7 29 6 6 6 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 3 3 13 12 12 17 10 10 10 39 39 40 11 11 11 42 42 43 12 12 19 4 4 13 13 13 21 4 4 16 17 17 22 18 18 22 1 1 20 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 10 11 11 12 31 31 19 7 24 25 24 25 25 5 9 26 9 26 26 8 27 28 27 28 28 7 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 13 16 16 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 13 20 20 21 46 46 16 47 47 22 48 48 22 49 49 20 21 21 50 51 52 51 52 52 118.3348 111.3251 111.0828 111.2404 123.2235 115.9809 118.8349 118.0498 111.9455 110.6531 108.7095 110.4547 109.6448 105.195 109.0305 110.2943 108.1355 110.9041 109.2931 109.1313 111.2083 110.554 110.5374 110.1925 109.188 104.9761 108.9129 113.0853 108.5487 110.5015 109.2475 106.4506 112.404 111.1621 111.3725 106.966 107.516 107.1465 110.058 108.0754 112.8694 108.9035 110.2372 106.5464 109.9468 108.2244 112.8538 108.8677 110.2263 106.5786 119.0277 122.152 118.7913 117.5045 124.0403 118.4549 112.0911 110.6597 111.0786 106.8694 108.0078 107.9399 112.0977 110.716 111.0947 106.8265 108.0161 107.8901 119.1977 121.6421 119.1568 122.2565 117.8917 119.8517 121.8827 119.037 119.0803 124.1958 116.2633 119.5407 119.1586 119.4685 121.3729 118.623 120.7941 120.5829 113.5667 124.4042 122.0291 110.4086 110.4108 101.6081 112.1475 110.8993 110.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D127 23 23 22 22 22 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 31 31 31 6 6 31 31 19 19 17 17 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 3 3 3 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 3 3 16 16 3 3 13 13 12 12 18 18 12 12 17 17 12 12 45 45 4 4 13 13 13 13 46 46 17 17 48 48 18 18 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 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 22 22 22 22 20 21 50 51 52 7 29 30 7 29 30 14 35 36 14 35 36 15 37 38 15 37 38 5 9 26 5 9 26 13 16 13 16 13 20 16 47 3 9 26 3 9 26 3 9 26 8 27 28 8 27 28 8 27 28 32 33 34 32 33 34 32 33 34 2 29 30 2 29 30 2 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 19 45 19 45 4 20 4 20 21 46 21 46 4 47 4 47 22 48 22 48 22 49 22 49 1 21 1 21 1 20 1 20 -179.8313 0.2244 -62.3916 62.194 179.8985 -158.4943 78.2426 -39.6442 76.9425 -46.3206 -164.2073 74.1971 -166.989 -49.4214 -161.3284 -42.5146 75.053 -160.6571 -41.8618 75.8329 74.7319 -166.4727 -48.7781 157.0399 -80.9569 38.3057 -39.114 82.8892 -157.8482 172.8689 -9.1137 9.4577 -172.5249 -0.0247 -179.9414 0.2126 -179.9603 -70.892 167.4742 47.1161 52.7855 -68.8483 170.7935 167.8342 46.2004 -74.1577 177.097 54.3504 -61.4468 53.3081 -69.4385 174.7643 -62.1705 175.0829 59.2857 -63.981 55.8894 175.2941 56.909 176.7794 -63.8159 177.3632 -62.7664 56.6383 173.1701 -62.0366 54.7582 -63.8754 60.9179 177.7127 50.9291 175.7224 -67.4828 -68.4652 50.7274 170.6038 173.2297 -67.5776 52.2987 56.6731 175.8658 -64.2579 -68.5369 50.6439 170.5055 173.0636 -67.7556 52.106 56.4953 175.6762 -64.4623 177.4704 -2.3337 -0.6143 179.5816 -177.2281 2.0919 0.7938 -179.8861 0.2299 -179.855 -179.9547 -0.0396 179.8561 -0.1002 0.0537 -179.9026 -0.6147 179.5635 -179.9518 0.2264 179.9616 -0.1089 0.0429 179.9724 -0.0682 179.9856 179.888 -0.0582 179.9952 -0.059 0.0671 -179.9871 -179.9887 0.0714 -0.0424 -179.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 15582 LenP2D= 47177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.93D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00226 0.00254 0.00292 0.00315 0.00382 0.00436 0.00473 0.00511 0.00559 0.00928 0.01064 0.01311 0.01665 0.01723 0.01801 0.01839 0.01869 0.01897 0.01943 0.01997 0.02009 0.02020 0.02050 0.02088 0.02103 0.02130 0.02180 0.02212 0.03463 0.03530 0.03949 0.04073 0.04225 0.04450 0.04544 0.04741 0.04762 0.05061 0.05366 0.05405 0.05409 0.05476 0.05509 0.05555 0.05581 0.05649 0.05961 0.08145 0.08562 0.09231 0.09351 0.09473 0.09823 0.10605 0.12029 0.12264 0.12776 0.12978 0.13010 0.13318 0.15063 0.15755 0.15886 0.15920 0.15940 0.15997 0.15999 0.16000 0.16001 0.16001 0.16004 0.16008 0.16034 0.16043 0.16060 0.16159 0.16462 0.17144 0.17811 0.18980 0.19501 0.20228 0.21279 0.22243 0.22387 0.22426 0.22556 0.22974 0.23768 0.23946 0.24377 0.24633 0.24999 0.25433 0.25667 0.28063 0.28280 0.28660 0.29016 0.29339 0.29656 0.30006 0.31091 0.31190 0.32117 0.32219 0.32291 0.32468 0.32503 0.32585 0.32699 0.32757 0.32933 0.33039 0.33237 0.33581 0.33708 0.33782 0.33818 0.33824 0.33864 0.34072 0.34201 0.34219 0.34282 0.34310 0.34355 0.34418 0.34507 0.34615 0.34639 0.34742 0.35606 0.35691 0.36588 0.37663 0.39242 0.40208 0.41131 0.41825 0.42291 0.44530 0.44867 0.46042 0.47082 0.47269 0.49085 0.50742 0.55836 RFO step: Lambda=-1.18697350D-08. 1 2 0.00089722 0.00000038 0.00000018 0.00000002 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D127 2.65480 2.76617 2.80793 2.81316 2.81353 2.79263 2.61763 1.92683 2.63691 2.54822 2.92724 2.91862 2.10297 2.09343 2.92838 2.09565 2.91862 2.09223 2.09124 2.12123 2.09071 2.08967 2.08603 2.08942 2.91157 2.08836 2.11789 2.91148 2.08917 2.11828 2.75536 2.67156 2.74385 2.69603 2.08875 2.08581 2.09040 2.08817 2.08557 2.09037 2.68856 2.06467 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2.16097 2.06105 1.95571 1.91944 1.92800 1.88321 1.87685 1.89897 1.95485 1.92080 1.92782 1.88338 1.87738 1.89790 2.08935 2.12146 2.07236 2.15365 2.04583 2.08370 2.12858 2.11003 2.04457 2.19024 2.01926 2.07366 2.11111 2.06747 2.10459 2.08441 2.08753 2.11124 2.02374 2.16195 2.09749 1.94676 1.94640 1.83276 1.91288 1.91158 1.91173 -3.13465 0.00437 -1.07466 1.07051 3.13951 -2.65731 1.46879 -0.56265 1.38346 -0.77362 -2.80506 1.31735 -2.87852 -0.84962 -2.72583 -0.63851 1.39039 -2.70999 -0.62092 1.40676 1.32868 -2.86543 -0.83775 2.73880 -1.38271 0.70128 -0.52325 1.63842 -2.56077 3.12771 -0.02733 0.10894 -3.04610 0.00175 3.13859 0.00768 -3.14047 -1.15460 2.96602 0.87765 0.99603 -1.16654 3.02828 2.99489 0.83232 -1.25604 3.06867 0.92556 -1.10470 0.93106 -1.21205 3.04087 -1.09626 3.04381 1.01355 -1.16560 0.92533 3.02559 0.97026 3.06120 -1.12173 3.04857 -1.14368 0.95658 -3.11634 -0.93960 1.07323 -0.97995 1.19679 -3.07357 1.03983 -3.06661 -1.05378 -1.08602 1.00850 3.10487 3.11592 -1.07275 1.02362 1.09590 -3.09276 -0.99640 -1.07306 1.02204 3.11785 3.12659 -1.06149 1.03431 1.10683 -3.08126 -0.98545 3.13424 -0.00164 0.00540 -3.13048 -3.12557 0.02098 0.00295 -3.13369 -0.00816 3.13829 3.12805 -0.00869 -3.13990 0.00702 0.00741 -3.12886 -0.01028 3.13806 3.12650 -0.00835 -3.13272 0.00509 0.00431 -3.14106 -0.00154 -3.14065 3.13492 -0.00419 3.14082 0.00170 0.00308 -3.13604 3.14111 -0.00316 -0.00300 3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004289 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.387886e-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 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 23 23 23 22 23 8 10 11 6 12 31 17 19 6 7 24 25 9 26 8 27 28 29 30 32 33 34 14 35 36 15 37 38 13 16 17 18 39 40 41 42 43 44 19 45 20 21 46 47 22 48 22 49 50 51 52 1.4049 1.4638 1.4859 1.4887 1.4889 1.4778 1.3852 1.0196 1.3954 1.3485 1.549 1.5445 1.1128 1.1078 1.5496 1.109 1.5445 1.1072 1.1066 1.1225 1.1064 1.1058 1.1039 1.1057 1.5407 1.1051 1.1207 1.5407 1.1055 1.1209 1.4581 1.4137 1.452 1.4267 1.1053 1.1038 1.1062 1.105 1.1036 1.1062 1.4227 1.0926 1.4245 1.3998 1.0976 1.0978 1.4007 1.0927 1.4309 1.0938 1.1078 1.1078 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 22 8 8 10 6 6 12 17 6 6 6 7 7 24 3 3 3 5 5 9 5 5 5 8 8 27 2 2 2 7 7 29 6 6 6 32 32 33 2 2 2 14 14 35 2 2 2 15 15 37 3 3 13 12 12 17 10 10 10 39 39 40 11 11 11 42 42 43 12 12 19 4 4 13 13 13 21 4 4 16 17 17 22 18 18 22 1 1 20 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 10 11 11 12 31 31 19 7 24 25 24 25 25 5 9 26 9 26 26 8 27 28 27 28 28 7 29 30 29 30 30 32 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 13 16 16 17 18 18 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 13 20 20 21 46 46 16 47 47 22 48 48 22 49 49 20 21 21 50 51 52 51 52 52 117.8882 112.7886 112.2897 112.5602 125.4675 116.0094 118.175 116.0605 113.9532 108.7405 108.1099 110.1038 109.7133 105.8885 109.0284 111.7159 107.4607 111.6344 107.934 108.9087 112.3684 109.5002 110.0893 110.1852 108.3647 106.1385 112.8384 111.4668 108.305 109.4184 108.4094 106.1298 110.5311 111.0399 110.6917 107.9679 108.1975 108.3086 112.9519 107.7226 111.3956 108.3278 109.8258 106.3301 113.0956 107.7593 111.23 108.3183 109.8186 106.3284 120.2148 122.538 117.2429 118.0951 123.8152 118.0889 112.0548 109.9761 110.4668 107.9004 107.5337 108.8022 112.0049 110.0502 110.4591 107.9117 107.5644 108.742 119.7112 121.5514 118.7368 123.3953 117.2164 119.3877 121.9579 120.8964 117.145 125.4917 115.6968 118.8104 120.9583 118.4566 120.5848 119.4294 119.6071 120.9633 115.9528 123.8711 120.1759 111.5412 111.5199 105.0081 109.5999 109.5265 109.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D126 23 23 22 22 22 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 31 31 31 6 6 31 31 19 19 17 17 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 3 3 3 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 3 3 16 16 3 3 13 13 12 12 18 18 12 12 17 17 12 12 45 45 4 4 13 13 13 13 46 46 17 17 48 48 18 18 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 22 22 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 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 22 22 22 20 21 50 51 52 7 29 30 7 29 30 14 35 36 14 35 36 15 37 38 15 37 38 5 9 26 5 9 26 13 16 13 16 13 20 16 47 3 9 26 3 9 26 3 9 26 8 27 28 8 27 28 8 27 28 32 33 34 32 33 34 32 33 34 2 29 30 2 29 30 2 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 19 45 19 45 4 20 4 20 21 46 21 46 4 47 4 47 22 48 22 48 22 49 22 49 1 21 1 21 1 20 1 -179.6024 0.2506 -61.5731 61.3364 179.881 -152.2835 84.1263 -32.2666 79.257 -44.3332 -160.7261 75.5044 -164.9025 -48.6556 -156.177 -36.5839 79.663 -155.2996 -35.6061 80.5695 76.121 -164.1855 -48.0099 156.9264 -79.2153 40.187 -30.0037 93.8546 -146.7431 179.1884 -1.587 6.2546 -174.5209 0.1007 179.8284 0.4341 -179.9389 -66.1362 169.9573 50.3015 57.0863 -66.8203 173.5239 171.6129 47.7064 -71.9494 175.8672 53.0768 -63.2502 53.3892 -69.4012 174.2719 -62.7677 174.4419 58.115 -66.7742 53.0272 173.3633 55.6037 175.4051 -64.2589 174.6826 -65.5161 54.82 -178.5412 -53.8253 61.502 -56.1373 68.5785 -176.0942 59.5898 -175.6944 -60.3671 -62.2433 57.7652 177.8782 178.5128 -61.4787 58.6344 62.773 -177.2185 -57.1055 -61.5115 58.5287 178.6095 179.1164 -60.8434 59.2374 63.3877 -176.5721 -56.4912 179.5621 -0.1093 0.2974 -179.3741 -179.0701 1.2109 0.1762 -179.5428 -0.4592 179.8187 179.2315 -0.4907 -179.9104 0.3895 0.4181 -179.282 -0.5866 179.7969 179.1403 -0.4762 -179.4941 0.2899 0.245 -179.971 -0.0881 -179.9479 179.6227 -0.2372 179.9516 0.0928 0.1722 -179.6866 179.9774 -0.1755 -0.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3567833 0.0987024 0.0868466 -9.95232 -9.94804 -9.94721 -9.92641 -9.91733 -9.91485 -9.91377 -9.91354 -9.91230 -9.90798 -9.90733 -9.90349 -9.88899 -9.88740 -9.88739 -9.88615 -9.87697 -9.87499 -0.97843 -0.86794 -0.84040 -0.82769 -0.77121 -0.74074 -0.70510 -0.68676 -0.68453 -0.68216 -0.67232 -0.64914 -0.63377 -0.60495 -0.57988 -0.56635 -0.55506 -0.54854 -0.53563 -0.53206 -0.50331 -0.49675 -0.46827 -0.46681 -0.44594 -0.43194 -0.42300 -0.42093 -0.42059 -0.40893 -0.40413 -0.39425 -0.39055 -0.38930 -0.38614 -0.37869 -0.37568 -0.36637 -0.36254 -0.36150 -0.35278 -0.34189 -0.33626 -0.32851 -0.32711 -0.32398 -0.31978 -0.31456 -0.31002 -0.30661 -0.30567 -0.29778 -0.29386 -0.28623 -0.27755 -0.27645 -0.27215 -0.26598 -0.22297 -0.19090 -0.17770 -0.16979 -0.16130 -0.06109 -0.02806 0.00283 0.04305 0.05455 0.06039 0.07521 0.07993 0.08514 0.08835 0.09124 0.09863 0.10066 0.10911 0.11247 0.11475 0.12004 0.12267 0.12995 0.13848 0.14145 0.14811 0.15121 0.15343 0.15605 0.15779 0.16155 0.16818 0.17274 0.17466 0.17629 0.17722 0.18326 0.18433 0.18851 0.19272 0.19842 0.19953 0.20113 0.20709 0.20996 0.21178 0.21496 0.21856 0.22483 0.22641 0.23753 0.23865 0.24188 0.24649 0.25070 0.26070 0.26554 0.26679 0.27154 0.27784 0.28028 0.28487 0.28699 0.29787 0.30047 0.30905 0.31127 0.31362 0.31641 0.31920 0.33152 0.33483 0.34275 0.34850 0.35104 0.35751 0.36085 0.36560 0.37405 0.37644 0.38018 0.38222 0.39046 0.39418 0.39805 0.40114 0.40576 0.41558 0.41850 0.42651 0.42934 0.43062 0.44036 0.44699 0.44829 0.45883 0.46059 0.46977 0.48457 0.48829 0.49410 0.50352 0.50943 0.51661 0.52054 0.54198 0.54544 0.56317 0.57132 0.57983 0.59526 0.61262 0.63716 0.64603 0.65356 0.67454 0.67756 0.69207 0.69694 0.70828 0.72827 0.73784 0.75680 0.79351 0.79672 0.80231 0.81298 0.83186 0.85976 0.86731 0.87185 0.89054 0.90125 0.91302 0.91954 0.92282 0.93224 0.95174 0.97444 0.97622 0.98488 0.99375 1.00545 1.00918 1.02901 1.02961 1.04304 1.04619 1.05239 1.05722 1.06197 1.07616 1.08319 1.09492 1.09599 1.10692 1.10916 1.11752 1.12097 1.13089 1.13810 1.15720 1.17050 1.17856 1.19476 1.20669 1.21851 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-0.59764 0.09272 -0.10613 0.33523 -0.17460 0.04965 -0.05941 -0.05645 -0.38585 -0.32405 -0.37846 -0.24249 -0.16962 1.01952 -0.35740 -0.09745 0.48335 -0.22243 0.63775 0.25683 -0.34603 -0.04573 0.35691 0.14323 0.53618 -0.23542 0.32209 -0.12541 -0.05027 0.15078 0.31667 -0.03016 0.52960 -0.01891 -0.01414 -0.00644 0.08431 0.22087 -0.03210 0.01839 -0.25064 0.10378 0.40661 0.06262 -0.26592 0.59621 0.26677 -0.14715 0.30732 0.24688 -0.21044 0.07276 -0.00772 -0.20609 -0.73477 -0.20064 -0.03219 0.02937 0.11118 0.31380 0.52053 -0.14859 -0.35750 0.08851 0.01957 -0.79116 0.39962 0.40078 -0.21882 0.35480 0.42102 0.15106 -0.08033 0.08783 0.09043 -0.37525 0.72511 0.52643 0.61011 -0.02347 -0.64774 0.44474 -0.26036 -0.18555 0.20898 -0.20905 -0.46137 -0.08402 -0.06384 -0.05688 -0.09344 -0.04008 -0.06886 -0.06853 0.02568 -0.18999 -0.39594 0.66216 0.05882 0.06248 -0.10837 -0.44351 0.03569 0.03546 0.03104 -0.11899 -0.34758 -0.03416 -0.16360 -0.09053 -0.13706 0.38373 0.19555 0.06406 0.29208 -1.43475 -0.44512 -0.15372 0.09708 0.43907 0.26301 -0.00749 0.19913 0.14223 -0.02043 0.08011 0.08449 -0.07469 0.14046 0.01949 -0.34986 0.36780 -0.15184 0.29343 0.64612 0.11125 -0.10331 -0.62877 0.19821 -0.76681 -1.40786 0.27270 1.21382 0.46283 -0.04554 0.41505 -0.03116 -0.04215 0.44556 -0.52806 0.16532 0.75692 -1.00953 -0.14246 0.76944 0.72050 0.18651 0.26409 0.09464 -0.05635 0.36747 -0.24431 -0.06502 -0.03910 -0.02395 0.05619 -0.01499 0.12973 -0.31380 -0.02433 0.00495 0.03188 -0.12299 0.00040 0.01627 -0.00133 0.01338 0.00218 -0.01921 0.00489 0.00062 0.00050 0.00215 0.00089 0.01133 -0.05052 0.04276 0.06504 0.00050 0.00612 0.00338 -0.00809 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 4.2907 1.8794 5.0175 6.8642 -149.4804 -127.1339 -140.1070 -13.7476 -9.8855 5.2959 -10.5733 11.7732 -1.1999 -13.7476 -9.8855 5.2959 0.0948 -5.5487 5.8854 -49.3185 73.9804 71.6081 -25.9405 -1.1373 8.0428 -26.7414 -12834.5386 -2917.8178 -1192.7492 -150.7599 -83.9763 -96.2965 97.2596 111.6172 37.3953 -2422.4988 -2381.0837 -669.6542 93.7019 -46.2243 -25.4658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214188 0.1056256 0.0872399 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= 269 269 271 271 271 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 15673 LenP2D= 47335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.15D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.101474668035 -979.267674550667 -0.166199882632 -979.488604547939 -0.220929997273 -979.490153913628 -0.001549365688 -979.544989892786 -0.054835979159 -979.546423503574 -0.001433610787 -979.546534583949 -0.000111080376 -979.546573323629 -0.000038739679 -979.546720842061 -0.000147518433 -979.546721363661 -0.000000521600 -979.546721697038 -0.000000333377 -979.546722117171 -0.000000420133 -979.546722183140 -0.000000065969 -979.546722185772 -0.000000002632 -979.546722186336 -0.000000000564 -979.546722186380 -0.000000000044 -979.546722186 16 9.751155811396e+02 -5.990040721847e+03 2.179233138737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68808246e+00 7.39407184e-01 1.97401994e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011665837 0.005537400 -0.002793166 0.002131346 0.010207047 0.015617819 0.005186363 -0.010419152 -0.007766791 -0.014319603 0.004377863 -0.006284104 -0.000057945 -0.003781939 -0.006710959 -0.003340683 0.003565247 0.002180184 0.001803906 0.001237348 0.001250617 0.003969940 -0.004398755 -0.015498784 -0.005129295 -0.007748064 -0.002889614 -0.003423436 0.000063635 -0.011644873 -0.003895908 -0.009887493 -0.005460240 0.008661177 0.010422246 0.012871859 0.002457296 -0.001911253 -0.000061674 0.002239331 -0.001448316 -0.002607815 -0.001376505 0.000575091 -0.003729360 -0.001328552 -0.004912029 -0.005224910 -0.003487589 -0.006908133 -0.008011945 0.016349276 -0.011898922 -0.000044214 0.001309792 -0.002513453 -0.001059533 0.008435761 -0.012667124 -0.006350021 -0.011160604 0.007358031 -0.000714798 0.000137079 -0.000069935 0.000159138 -0.011590806 -0.000494498 -0.008432999 -0.003322870 0.001364864 0.002418170 -0.000581709 -0.000272537 -0.001217534 0.000264285 0.005817829 0.010593142 -0.000831940 -0.001837454 0.002817665 0.002242983 -0.000042989 0.003131958 -0.001272424 0.004554324 0.003637809 -0.003455167 0.002683721 -0.002175570 0.000704778 0.001646264 0.001913243 0.000544728 0.004667631 0.006101338 -0.003878698 -0.001067847 -0.001860531 0.005664937 -0.004447438 -0.000788866 -0.002132693 -0.004542177 0.003439174 -0.001130260 0.001778837 0.004547656 0.006213851 0.000813044 -0.000428785 0.001919488 0.001816130 0.004360803 0.000156615 -0.003916369 0.004978333 -0.001571337 0.000976076 -0.003638491 0.007561540 0.001242717 0.001735685 0.005022902 0.003477458 -0.000074702 -0.001816037 -0.003566026 -0.000497893 -0.003608666 0.006757022 -0.001123769 0.003524187 -0.004695676 -0.001198672 0.001113316 0.003199237 0.003485919 0.000045601 0.000385682 0.000475118 -0.000478258 0.000076610 -0.000192279 0.000754603 0.004598605 0.004895515 0.000698403 0.000796756 0.009577198 0.005511963 0.007475667 0.002490933 0.000231373 0.005975201 0.005803615 0.016349276 0.005367324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.556553724761 -979.556577050538 -0.000023325777 -979.556622525551 -0.000045475013 -979.556622894743 -0.000000369192 -979.556623913882 -0.000001019139 -979.556624045363 -0.000000131482 -979.556624123055 -0.000000077691 -979.556624127123 -0.000000004069 -979.556624127391 -0.000000000267 -979.556624127539 -0.000000000148 -979.556624128 10 9.745025686464e+02 -5.974455725116e+03 2.171713961907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.788907 -14.021359 -13.984158 -13.968781 -9.962036 -9.956820 -9.950022 -9.949996 -9.929874 -9.919340 -9.919186 -9.917671 -9.917140 -9.915226 -9.912893 -9.909926 -9.908334 -9.894290 -9.892449 -9.892064 -9.890139 -9.882167 -9.880965 -0.964526 -0.869827 -0.839302 -0.832727 -0.765790 -0.740614 -0.704369 -0.684713 -0.683316 -0.678899 -0.669553 -0.650391 -0.631437 -0.607719 -0.578638 -0.567792 -0.557992 -0.549671 -0.537559 -0.531970 -0.502865 -0.495393 -0.466950 -0.465203 -0.445382 -0.432763 -0.425362 -0.422200 -0.411161 -0.409017 -0.401959 -0.393721 -0.390898 -0.390563 -0.384610 -0.377575 -0.375541 -0.366907 -0.360917 -0.360151 -0.352764 -0.344035 -0.338180 -0.329499 -0.328363 -0.323883 -0.317624 -0.315175 -0.311010 -0.306493 -0.305825 -0.301006 -0.297010 -0.287249 -0.281642 -0.279467 -0.277397 -0.263798 -0.221605 -0.192774 -0.184175 -0.170820 -0.158895 -0.063507 -0.031211 -0.000365 0.038510 0.048345 0.055975 0.074786 0.078887 0.085009 0.087415 0.090293 0.098643 0.100527 0.104184 0.112710 0.113846 0.120128 0.121481 0.127945 0.137670 0.140323 0.144588 0.146958 0.150892 0.152983 0.155371 0.158913 0.164177 0.168919 0.169169 0.171471 0.172357 0.175935 0.180341 0.182114 0.182930 0.187861 0.188560 0.198801 0.200295 0.202688 0.211683 0.213865 0.215333 0.217715 0.225627 0.232117 0.235483 0.240103 0.242445 0.248898 0.255929 0.261435 0.265743 0.269134 0.275947 0.278025 0.279863 0.284924 0.293162 0.297980 0.300753 0.306799 0.310853 0.312096 0.314692 0.327530 0.332331 0.344435 0.346120 0.350507 0.357649 0.359292 0.361793 0.368701 0.372056 0.375151 0.382134 0.386220 0.388495 0.391706 0.396374 0.398963 0.406080 0.413804 0.422949 0.424712 0.427204 0.435320 0.439668 0.446544 0.451045 0.453246 0.467594 0.475406 0.480168 0.486918 0.498357 0.499364 0.507121 0.516003 0.533725 0.539599 0.553303 0.558635 0.573925 0.590950 0.606279 0.632907 0.637485 0.640222 0.668418 0.676163 0.688164 0.690565 0.700493 0.724267 0.738099 0.761780 0.791388 0.795196 0.799542 0.817091 0.829250 0.855826 0.863114 0.875058 0.885488 0.894176 0.906436 0.914363 0.918591 0.925740 0.951671 0.965816 0.970832 0.973553 0.984401 0.995301 1.011393 1.022620 1.023964 1.031029 1.042548 1.044841 1.053276 1.056812 1.065510 1.074252 1.080692 1.087467 1.095183 1.105473 1.113141 1.117679 1.122097 1.132888 1.142784 1.166534 1.178998 1.181667 1.198806 1.217369 1.223843 1.246739 1.264261 1.277528 1.287449 1.303590 1.355680 1.368547 1.383427 1.403985 1.457721 1.479055 1.521095 1.548232 1.566183 1.790191 22.277677 22.481523 22.493244 22.513518 22.526574 22.555411 22.559310 22.584574 22.587413 22.627593 22.631814 22.638535 22.647049 22.655102 22.685711 22.692209 22.735510 22.741178 22.797261 31.551463 31.553995 31.578804 41.561554 29.116484 22.045436 22.049571 22.046103 15.956919 15.956092 15.960081 15.958357 15.954253 15.955231 15.958429 15.959100 15.959154 15.954326 15.952891 15.954323 15.957213 15.957186 15.956187 15.953814 15.952859 15.957152 15.957090 2.538123 1.792945 1.827949 1.710427 1.604159 1.488247 1.574657 1.391215 1.535295 1.672544 1.670259 1.434924 1.632988 1.464861 1.599385 1.504367 1.382472 1.511340 1.414259 1.445644 1.328155 1.438762 1.478473 1.336753 1.356761 1.160917 1.114294 1.280370 1.148567 1.031208 1.430247 1.120313 1.131263 1.270189 1.195333 1.178578 1.195630 1.365495 1.262252 1.178172 1.077262 1.244585 1.096948 1.168452 1.393987 1.208367 1.246629 1.187750 1.263201 1.500542 1.192628 1.228567 1.217462 1.242271 1.232988 1.403712 2.086700 1.514263 1.232325 1.725717 1.883668 1.590027 1.687185 1.523391 1.592761 1.673132 1.444533 1.732524 1.715684 1.117321 1.102106 1.031998 1.183124 1.165825 1.264337 1.143115 1.348202 1.268663 1.406534 1.409919 1.181641 1.177356 1.391096 1.148433 1.740276 1.269580 1.326487 1.191220 1.210853 1.126856 1.484750 1.124008 1.188025 1.195939 1.296045 1.126743 1.061309 1.351308 1.170322 1.266664 1.198075 1.637470 1.393321 1.497048 1.314684 1.395229 1.171880 1.581320 1.405552 1.102033 1.372671 1.504346 1.414217 1.358219 1.574410 1.408205 1.446901 1.414926 1.454216 1.419608 1.439911 1.695638 1.350286 1.525657 1.730877 1.511296 1.945085 1.413655 1.430636 1.661079 1.573022 1.868623 1.554571 1.838543 1.783523 1.474925 2.174543 1.933973 2.018241 1.757554 1.734942 2.158024 1.785832 2.214449 2.306219 1.804017 1.995155 2.031274 1.888816 2.128663 1.552519 2.175541 1.876425 2.047430 1.756809 1.868104 2.584908 2.376854 1.843927 1.970889 2.194608 1.937985 2.093772 1.959778 2.069909 1.955004 2.283396 2.342033 2.519233 2.162032 2.115996 3.604242 2.053897 2.416032 2.321385 2.240062 2.343576 2.049693 2.142218 2.299575 2.364345 2.416912 2.439673 2.581221 2.297985 2.459007 2.551894 2.841754 2.837673 2.804556 2.821629 2.894543 2.776698 2.768901 3.004695 2.783468 2.831961 2.829373 2.807727 2.952635 2.914922 2.924095 2.800301 2.689401 2.820668 2.825048 2.786408 2.510844 2.728213 2.664059 2.669718 2.639760 2.680180 2.640068 2.635656 2.609316 2.592370 2.794432 2.588235 2.733212 2.727242 2.938984 2.753433 2.666084 2.823749 2.750326 2.665741 2.751072 2.839570 2.725310 2.864497 2.814967 2.791280 2.856512 2.776123 2.955212 2.921838 3.346297 3.869236 3.720287 3.883306 5.378837 57.411450 57.410959 57.408050 57.390746 57.408403 57.404350 57.410854 57.404427 57.411408 57.395544 57.401467 57.380226 57.382986 57.390292 57.378561 57.399456 57.399005 57.393316 57.381154 80.071030 80.071993 80.068946 105.841651 9.745025686464D+02 PT9477.300S 2018-01-23T01:19:29.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85938 0.94378 0.89005 1.15712 1.09754 1.19750 0.35363 0.25674 0.36431 1.15956 0.83070 0.84009 0.79620 0.88738 0.97521 1.10296 0.05362 0.15583 0.31273 1.15909 0.83115 0.81170 0.76572 1.00226 1.05583 1.05890 0.19277 0.29207 0.26976 1.15971 0.83034 0.88271 0.74994 1.07050 0.89637 0.97102 0.22943 0.04408 0.20850 1.17428 0.81414 0.72135 0.64909 0.87819 0.89847 0.88919 0.13822 0.15771 0.14653 1.17438 0.81413 0.73108 0.56427 0.81896 0.82814 0.92923 0.02218 0.01013 0.11130 1.17428 0.81417 0.72485 0.60656 0.88787 0.89122 0.88647 0.08847 0.16408 0.13995 1.17436 0.81415 0.73052 0.64138 0.89066 0.88637 0.84556 0.10500 0.13673 0.12551 1.17422 0.81425 0.72591 0.68678 0.93023 0.89146 0.90360 0.23911 0.17506 0.18838 1.17435 0.81423 0.73373 0.61318 0.78975 0.90134 0.93118 0.04837 0.12646 0.18144 1.17435 0.81423 0.73354 0.61646 0.89721 0.82808 0.89690 0.15898 0.08251 0.10807 1.17439 0.81395 0.76988 0.26880 0.84067 0.88994 0.84624 -0.05296 -0.01093 0.05275 1.17422 0.81381 0.74387 0.46830 0.89352 0.87572 0.87989 -0.08093 0.01778 -0.03117 1.17423 0.81432 0.72842 0.66797 0.90811 0.88453 0.92732 0.19813 0.15268 0.23764 1.17423 0.81432 0.72800 0.66902 0.91936 0.92401 0.87743 0.21916 0.22240 0.15005 1.17422 0.81412 0.74097 0.51495 0.91160 0.89104 0.87244 0.14261 0.17880 0.10636 1.17438 0.81380 0.76360 0.39616 0.90125 0.85021 0.83184 0.03303 0.09452 0.14871 1.17432 0.81396 0.74732 0.54604 0.90386 0.86933 0.86256 0.16414 0.10741 0.14709 1.17442 0.81409 0.76670 0.50897 0.86288 0.85612 0.86801 0.18809 0.17378 0.19233 1.17430 0.81398 0.74876 0.56099 0.91356 0.86154 0.87065 0.20811 0.15849 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85936 0.94573 0.90132 1.16515 1.03627 1.22712 0.37624 0.21559 0.40197 1.15942 0.83087 0.82931 0.77162 0.89983 0.93563 1.16696 0.05113 0.09169 0.36813 1.15907 0.83118 0.81118 0.75526 1.00312 1.03180 1.08880 0.17954 0.25756 0.32055 1.15978 0.83028 0.88704 0.76579 1.07067 0.90064 0.94735 0.24968 -0.00253 0.23887 1.17430 0.81416 0.72077 0.65407 0.87591 0.89473 0.88693 0.13713 0.15474 0.14494 1.17437 0.81414 0.73141 0.56001 0.81518 0.83082 0.93503 0.02246 0.01069 0.11907 1.17429 0.81417 0.72508 0.60846 0.88675 0.88571 0.88784 0.10072 0.15253 0.14191 1.17435 0.81418 0.73054 0.63838 0.90135 0.86404 0.85683 0.12068 0.10679 0.14350 1.17425 0.81427 0.72477 0.69842 0.92661 0.88406 0.89695 0.23333 0.17142 0.18676 1.17436 0.81425 0.73397 0.61369 0.78606 0.91131 0.92347 0.04421 0.14246 0.17820 1.17436 0.81424 0.73354 0.61745 0.89715 0.82598 0.89715 0.15914 0.06931 0.13366 1.17440 0.81397 0.76857 0.28500 0.83337 0.91229 0.82188 -0.03046 -0.05388 0.08550 1.17425 0.81383 0.74298 0.48162 0.88782 0.88334 0.86270 -0.10088 -0.04230 0.02970 1.17426 0.81434 0.72741 0.67626 0.90050 0.88792 0.91498 0.18860 0.16708 0.22247 1.17426 0.81434 0.72713 0.67689 0.91738 0.90617 0.88078 0.22536 0.19695 0.15720 1.17425 0.81414 0.74036 0.52625 0.90191 0.89438 0.86071 0.12802 0.15619 0.15309 1.17440 0.81382 0.76320 0.40791 0.89009 0.86580 0.81681 0.05352 0.05991 0.16776 1.17435 0.81399 0.74624 0.56380 0.89634 0.88532 0.83737 0.17740 0.07492 0.18123 1.17444 0.81409 0.76730 0.51039 0.86168 0.88027 0.83536 0.18714 0.15961 0.20344 1.17432 0.81400 0.74875 0.56776 0.91353 0.87340 0.84735 0.20869 0.13151 0.19335 1.17431 0.81408 0.74432 0.54875 0.87824 0.90746 0.85061 0.09696 0.17492 0.21832 1.17448 0.81401 0.77616 0.32082 0.81679 0.83712 0.87464 0.01157 -0.03560 0.06388 1.17435 0.81432 0.74815 0.68594 0.97539 0.77774 0.88224 0.22266 0.10624 0.14978 0.51219 0.30047 0.51279 0.27779 0.51651 0.27268 0.51424 0.27846 0.51179 0.26834 0.51218 0.31141 0.51756 0.28274 0.50087 0.20788 0.50980 0.28013 0.51027 0.24464 0.50999 0.27540 0.51798 0.27797 0.51280 0.30363 0.51865 0.27822 0.51247 0.30337 0.51288 0.28065 0.50890 0.26119 0.50951 0.28354 0.51249 0.28040 0.50887 0.26004 0.50956 0.28456 0.51636 0.25759 0.52019 0.29402 0.51796 0.25347 0.50768 0.21064 0.51610 0.24615 0.51208 0.26973 0.51207 0.26976 0.51292 0.24001 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 51 52 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261080 -0.104589 -0.438074 -0.047555 -0.457673 -0.013171 -0.377468 -0.350641 -0.710843 -0.321960 -0.321969 0.389360 0.266944 -0.673823 -0.676453 -0.349302 -0.013222 -0.350965 -0.393711 -0.472647 -0.407988 0.346143 -0.536810 0.187341 0.209420 0.210809 0.207301 0.219876 0.176410 0.199703 0.291248 0.210068 0.245097 0.214612 0.204056 0.183567 0.203133 0.184159 0.206466 0.229906 0.206952 0.207115 0.231095 0.205880 0.226053 0.185793 0.228573 0.281683 0.237752 0.218189 0.218171 0.247071 0.00000 2.03166453e+00 7.63802307e-01 1.78290757e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1640 1.9414 4.5317 7.1395 -152.9028 -123.8411 -142.8667 -14.5515 -7.3830 4.7235 -13.0326 16.0292 -2.9965 -14.5515 -7.3830 4.7235 41.7154 13.5275 1.2005 -53.1732 67.3811 55.4454 -21.2275 0.6385 8.8525 -21.8776 -12335.5962 -3419.4393 -981.2355 -179.6345 -177.1215 -217.4006 146.1702 -26.5368 54.9720 -2409.4571 -2271.5966 -759.7483 71.6614 -86.3512 -30.5803 0 -979.5566241 9.792E-9 6.947E-6 -9.6894407,11.9172816,-2.2278409,-10.8186712,-5.4891142,3.5118378 C01 [X(C19H29N3O1)] 2.0316645 0.7638023 1.7829076 @ -0.000006740 0.000003575 0.000006322 0.000016054 -0.000004133 0.000015880 0.000000301 -0.000005060 0.000012880 -0.000006593 -0.000002331 0.000011176 0.000010338 -0.000001860 0.000005583 -0.000007462 0.000015850 0.000000246 -0.000001857 0.000004126 -0.000007469 -0.000002970 0.000000049 -0.000003080 0.000002634 -0.000004395 0.000011938 -0.000007866 -0.000004166 -0.000019760 0.000001279 0.000005954 -0.000031053 0.000003578 0.000008059 0.000006534 0.000000385 0.000002048 0.000004011 -0.000011127 -0.000010007 -0.000009646 -0.000004189 -0.000008512 -0.000007517 -0.000010535 -0.000008093 0.000002554 -0.000000253 -0.000003890 0.000008004 0.000002041 -0.000005645 0.000000422 0.000008971 -0.000006676 0.000014035 -0.000001279 0.000003273 0.000011481 -0.000005724 0.000004022 0.000002010 0.000015181 -0.000008193 0.000007945 -0.000000134 -0.000000482 0.000000698 0.000005751 0.000004257 -0.000000307 0.000000184 0.000000457 0.000001795 0.000000185 -0.000000553 0.000001917 0.000001359 -0.000006216 -0.000006055 -0.000003562 -0.000004107 0.000001210 0.000003839 0.000006785 -0.000002993 0.000007707 -0.000004233 -0.000007749 0.000001032 -0.000000897 0.000001438 0.000004923 0.000003828 0.000003582 0.000004874 0.000003512 0.000012332 0.000000755 0.000006747 0.000007300 0.000002097 0.000002367 -0.000015174 -0.000000581 0.000004338 -0.000009403 -0.000007749 0.000006721 -0.000011464 0.000004658 0.000007467 -0.000006206 -0.000001723 0.000001358 -0.000008750 -0.000003045 -0.000000118 -0.000005316 -0.000002449 0.000002693 -0.000009762 -0.000006046 -0.000006244 -0.000014720 -0.000002485 -0.000000619 -0.000005892 -0.000002240 -0.000004328 -0.000006800 -0.000004956 0.000001240 0.000009507 0.000001781 0.000004645 -0.000000472 -0.000005025 -0.000003929 0.000012319 -0.000001759 -0.000003413 0.000009271 0.000004992 -0.000000402 0.000000187 0.000003011 0.000004944 0.000000448 -0.000001225 -0.000000998 0.000002261 0.000001666 0.000001187 0.000004307 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245068 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29320.inp" -scrdir="/scratch/" chk=000245068-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 000245068 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000146 0.000028 0.085884 0.023977 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.048162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.6826050696 288 668 288 86 86 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 52 52 52 1.00e+00 60 F C19H29N3O 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 0 0 286.22279999999984 AuxInfo=1/0/N:14,15,9,23,10,11,7,5,21,18,16,19,8,20,6,22,13,12,17,4,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.2/rA:52ONNN2CCCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s2s7;s6;s2;s2;s3;s12;s10;s11;s12;s4s13;s13;s4s16;s17;s18;s1s20s21;s1;s5;s5;s6;s7;s7;s8;s8;s3;s9;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214188 0.1056256 0.0872399 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= 19306 NPrTT= 96711 LenC2= 15673 LenP2D= 47335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.15D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.128607789092 -979.288008006073 -0.159400216981 -979.493454617053 -0.205446610980 -979.476825785433 0.016628831621 -979.554009594418 -0.077183808985 -979.556352125075 -0.002342530658 -979.556505867393 -0.000153742318 -979.556578121578 -0.000072254184 -979.556584543835 -0.000006422257 -979.556560314061 0.000024229774 -979.556561440931 -0.000001126870 -979.556561201421 0.000000239510 -979.556561648456 -0.000000447035 -979.556561658801 -0.000000010346 -979.556561659512 -0.000000000711 -979.556561659924 -0.000000000412 -979.556561659916 0.000000000008 -979.556561659971 -0.000000000055 -979.556561660 18 9.745029034792e+02 -5.974456447505e+03 2.171714377296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050389. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.08D+02 1.36D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.01D+02 2.26D+00. 156 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.97D-01 1.13D-01. 156 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.26D-04 1.71D-03. 78 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 5.24D-08 2.96D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 5.99D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.59D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 710 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.092 47.396 266.227 21.247 -28.737 184.394 475.121 91.658 471.141 74.021 -97.932 353.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5584.900S 2018-01-23T01:46:46.000+01:00 -18.78891 -14.02135 -13.98414 -13.96878 -9.96203 -9.95681 -9.95002 -9.95000 -9.92987 -9.91934 -9.91918 -9.91767 -9.91714 -9.91522 -9.91289 -9.90992 -9.90833 -9.89429 -9.89245 -9.89206 -9.89013 -9.88217 -9.88096 -0.96452 -0.86982 -0.83930 -0.83272 -0.76579 -0.74061 -0.70437 -0.68471 -0.68331 -0.67890 -0.66955 -0.65039 -0.63144 -0.60772 -0.57863 -0.56779 -0.55799 -0.54967 -0.53756 -0.53197 -0.50286 -0.49539 -0.46695 -0.46520 -0.44538 -0.43276 -0.42536 -0.42220 -0.41116 -0.40901 -0.40196 -0.39372 -0.39090 -0.39056 -0.38461 -0.37757 -0.37554 -0.36690 -0.36091 -0.36015 -0.35276 -0.34403 -0.33818 -0.32950 -0.32836 -0.32388 -0.31762 -0.31517 -0.31101 -0.30649 -0.30582 -0.30101 -0.29701 -0.28725 -0.28164 -0.27947 -0.27740 -0.26379 -0.22160 -0.19277 -0.18417 -0.17082 -0.15888 -0.06350 -0.03121 -0.00036 0.03851 0.04835 0.05598 0.07479 0.07889 0.08501 0.08742 0.09029 0.09865 0.10053 0.10419 0.11272 0.11385 0.12014 0.12150 0.12795 0.13767 0.14033 0.14459 0.14696 0.15090 0.15299 0.15537 0.15892 0.16418 0.16892 0.16917 0.17148 0.17236 0.17594 0.18034 0.18212 0.18293 0.18787 0.18856 0.19881 0.20030 0.20269 0.21168 0.21387 0.21534 0.21772 0.22563 0.23213 0.23549 0.24011 0.24246 0.24891 0.25594 0.26145 0.26576 0.26915 0.27595 0.27804 0.27987 0.28494 0.29318 0.29798 0.30076 0.30680 0.31086 0.31211 0.31470 0.32753 0.33234 0.34444 0.34613 0.35051 0.35766 0.35929 0.36181 0.36870 0.37207 0.37516 0.38214 0.38623 0.38851 0.39171 0.39639 0.39898 0.40609 0.41381 0.42296 0.42471 0.42722 0.43533 0.43968 0.44655 0.45104 0.45324 0.46760 0.47542 0.48018 0.48693 0.49836 0.49937 0.50713 0.51603 0.53373 0.53963 0.55331 0.55864 0.57394 0.59096 0.60629 0.63291 0.63750 0.64024 0.66843 0.67619 0.68817 0.69059 0.70050 0.72428 0.73811 0.76179 0.79140 0.79521 0.79955 0.81710 0.82926 0.85584 0.86312 0.87506 0.88549 0.89418 0.90644 0.91437 0.91859 0.92575 0.95168 0.96583 0.97084 0.97357 0.98441 0.99531 1.01140 1.02263 1.02398 1.03104 1.04255 1.04485 1.05328 1.05681 1.06551 1.07426 1.08069 1.08747 1.09519 1.10548 1.11314 1.11769 1.12210 1.13290 1.14279 1.16657 1.17901 1.18167 1.19881 1.21738 1.22384 1.24674 1.26426 1.27753 1.28745 1.30359 1.35568 1.36855 1.38342 1.40399 1.45772 1.47906 1.52110 1.54825 1.56620 1.79019 22.27768 22.48153 22.49325 22.51352 22.52658 22.55542 22.55931 22.58458 22.58742 22.62760 22.63182 22.63854 22.64705 22.65511 22.68571 22.69221 22.73552 22.74118 22.79727 31.55147 31.55401 31.57881 41.56155 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 51 52 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.261095 -0.104628 -0.438112 -0.047584 -0.457711 -0.013054 -0.377397 -0.350602 -0.710835 -0.321946 -0.322003 0.389373 0.266984 -0.673806 -0.676396 -0.349314 -0.013150 -0.351022 -0.393724 -0.472683 -0.407994 0.346157 -0.536793 0.187337 0.209413 0.210797 0.207283 0.219844 0.176422 0.199682 0.291240 0.210053 0.245088 0.214609 0.204051 0.183555 0.203131 0.184163 0.206458 0.229896 0.206953 0.207101 0.231078 0.205870 0.226058 0.185814 0.228575 0.281688 0.237756 0.218184 0.218169 0.247070 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 O N N N C C C C C C C C C C C C C C C C C C C -0.261095 -0.104628 -0.146873 -0.047584 -0.060961 0.197743 0.049730 0.025501 -0.041085 0.065660 0.065291 0.389373 0.266984 -0.030500 -0.032346 -0.123256 -0.013150 -0.165209 -0.165149 -0.190995 -0.170238 0.346157 0.146630 0.00000 -2.00883720e+00 7.43878334e-01 -1.81685761e+00 2.86092230e+02 4.73957040e+01 2.66227062e+02 2.12471623e+01 -2.87367912e+01 1.84393556e+02 -12.0315 -5.2691 -2.3015 -0.0003 0.0005 0.0006 13.7925 20.5453 22.9763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5915 20.0408 22.0886 44.5652 58.8623 63.4395 76.4455 81.0760 93.5261 102.3841 122.9939 141.5371 149.7715 177.9813 194.5013 196.6716 219.7496 222.1320 226.6616 236.4938 250.4891 286.2490 291.6025 304.2812 315.1358 339.4044 352.4494 369.8292 410.8176 418.1010 435.0724 446.0161 479.4452 491.5051 514.9290 520.2769 521.2851 549.2564 604.2567 629.7967 657.0057 693.4289 734.7713 743.7190 750.0179 759.9726 794.5133 797.2181 799.8335 813.7303 816.8323 851.1291 869.9830 893.8024 900.7349 912.9486 916.6731 939.4762 945.2067 982.7436 992.3939 1002.1529 1021.8819 1048.8911 1056.3879 1074.3374 1078.4506 1083.3835 1085.8528 1096.3400 1103.6818 1110.0347 1138.8319 1142.3915 1145.1166 1159.8387 1177.0699 1191.5765 1204.9890 1218.7120 1230.7875 1255.6268 1263.1968 1274.4904 1281.0725 1290.4934 1294.2214 1310.9934 1316.9342 1332.2034 1343.0625 1350.2015 1361.5117 1365.9490 1367.3381 1379.0078 1386.2517 1387.0635 1387.4923 1391.6538 1428.1823 1433.8431 1452.3545 1459.9510 1460.3339 1462.2102 1465.6939 1467.5045 1470.4709 1473.1182 1473.6937 1477.0293 1478.9003 1483.8283 1486.1554 1489.6721 1491.0115 1531.3176 1560.3616 1583.1609 1631.1791 2826.9291 2841.6170 2855.3169 2945.6840 2956.4428 2978.9336 2981.8727 2982.5385 2983.7365 2990.0605 3017.1014 3023.7140 3028.6214 3035.8230 3043.5275 3056.1718 3074.1591 3075.9648 3077.0245 3087.1868 3092.2370 3093.5636 3103.9401 3110.0771 3122.7092 3162.9978 3168.3936 3181.8694 3562.1295 4.5100 4.3647 3.3223 3.7215 2.5715 3.3869 3.0606 2.0409 3.2839 2.5712 2.6932 2.7919 2.7751 1.7048 2.0987 1.8397 1.2158 1.4576 1.3357 2.4260 3.0637 2.3250 2.0827 2.6615 3.4628 4.2241 2.3821 1.7403 2.9289 3.3741 2.4900 3.1764 3.1273 3.2411 2.9653 3.4086 4.2515 4.6027 6.1278 5.3561 3.1377 6.0859 1.9454 1.5927 3.1130 1.7576 1.1450 1.2268 2.2309 1.7720 2.0138 1.8722 2.5151 1.6213 4.3956 1.3622 1.9053 1.9851 1.4139 2.0768 2.3453 2.2941 3.3638 2.3631 2.3257 1.9023 2.4322 2.0050 2.2374 2.2573 2.6282 1.2574 1.7661 1.6189 1.8427 1.6376 1.7962 1.8551 2.2809 1.7227 2.1823 1.3051 1.9741 1.2233 1.1308 1.2187 1.1932 1.5046 1.6534 1.4989 2.2589 1.5475 1.3313 1.3560 2.5672 1.4239 1.2297 1.2304 1.2342 2.7734 2.3313 1.4645 2.3728 1.1053 1.1142 1.0604 1.2113 1.0508 1.0596 1.0848 1.0741 1.0623 1.0596 1.3296 1.1680 1.1399 1.0803 4.7382 3.9394 5.7822 6.8301 1.0716 1.0724 1.0713 1.0662 1.0332 1.0448 1.0716 1.0358 1.0358 1.0622 1.0912 1.0885 1.0871 1.0871 1.1039 1.1019 1.0984 1.0979 1.0999 1.0998 1.1003 1.1003 1.0879 1.0896 1.0990 1.0933 1.0931 1.0923 1.0757 0.0005 0.0010 0.0010 0.0044 0.0052 0.0080 0.0105 0.0079 0.0169 0.0159 0.0240 0.0330 0.0367 0.0318 0.0468 0.0419 0.0346 0.0424 0.0404 0.0799 0.1133 0.1122 0.1043 0.1452 0.2026 0.2867 0.1743 0.1402 0.2912 0.3475 0.2777 0.3723 0.4235 0.4613 0.4632 0.5436 0.6807 0.8181 1.3183 1.2517 0.7980 1.7242 0.6188 0.5190 1.0317 0.5981 0.4259 0.4594 0.8409 0.6913 0.7916 0.7991 1.1216 0.7631 2.1012 0.6689 0.9433 1.0323 0.7442 1.1817 1.3609 1.3575 2.0696 1.5318 1.5291 1.2936 1.6667 1.3866 1.5543 1.5986 1.8862 0.9128 1.3495 1.2448 1.4237 1.2980 1.4662 1.5519 1.9513 1.5075 1.9477 1.2124 1.8560 1.1708 1.0934 1.1958 1.1775 1.5236 1.6895 1.5673 2.4008 1.6621 1.4540 1.4907 2.8279 1.5954 1.3923 1.3947 1.3998 3.1646 2.8016 1.7740 2.9488 1.3881 1.3999 1.3357 1.5332 1.3333 1.3499 1.3870 1.3744 1.3655 1.3654 1.7248 1.5199 1.4904 1.4150 6.5463 5.6511 8.5387 10.7073 5.0458 5.1020 5.1460 5.4507 5.3206 5.4628 5.6136 5.4288 5.4333 5.5952 5.8525 5.8637 5.8751 5.9030 6.0246 6.0639 6.1158 6.1206 6.1355 6.1758 6.1986 6.2039 6.1753 6.2094 6.3140 6.4445 6.4652 6.5159 8.0422 0.0803 2.4634 0.1501 0.2253 1.1938 0.4054 3.1839 0.2115 0.5405 0.1881 0.0833 1.2082 1.3481 1.1667 0.0544 0.1549 0.2020 0.3470 0.8573 1.3521 0.1528 4.4814 2.4587 0.9347 9.8188 4.8766 23.1103 43.1577 4.7384 12.6598 38.9267 5.4125 7.7884 2.0732 0.8504 9.8292 3.8580 8.6754 4.1152 1.8502 8.3665 6.4199 8.4455 8.1107 4.3762 19.2660 4.0416 1.8514 44.8952 19.4592 11.9397 7.2910 8.6320 32.4015 2.4868 0.7554 0.7926 7.4741 1.6847 7.1830 18.9051 40.1667 7.7650 2.7277 2.8252 17.8428 14.2118 57.2246 14.8221 12.8879 12.6667 0.2308 21.7267 58.2549 14.0530 66.5362 38.2832 1.9803 26.1903 24.9306 84.9937 20.5632 84.5217 8.6166 2.0072 17.7073 17.4478 5.2862 4.6777 1.4640 91.0267 11.0214 5.4729 6.8108 4.0639 3.5081 38.8714 25.1272 16.0541 84.7895 10.7500 28.0231 22.8026 14.4745 28.1635 11.2590 64.3894 12.9446 1.9017 20.4612 23.9043 11.1784 7.0435 42.1598 33.3270 1.9398 17.1179 70.7128 301.7620 215.7532 182.0215 54.6300 32.3298 229.6637 24.8763 79.5961 21.5237 24.5430 34.2248 28.3079 31.3872 24.2992 1.8142 19.2648 16.3881 51.8925 64.0178 39.2988 83.8789 50.6379 36.5936 34.0453 45.7349 24.3139 35.2118 26.6503 15.0750 25.6209 1.9214 17.5468 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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