Gaussian 09 GINC-KIMIK2158 CBGUSER 000115907 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.2261999999998 1 1 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22873.inp" -scrdir="/scratch/" chk=000115907.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115907 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 5 6 7 8 10 11 12 9 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 14 40 41 15 17 16 18 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4215 1.3748 1.2298 1.5219 1.5219 1.5219 1.5219 1.4596 1.4559 1.3989 1.516 1.0966 1.0967 1.094 1.0925 1.0949 1.0941 1.0941 1.0941 1.094 1.095 1.0928 1.093 1.0936 1.5014 1.095 1.0969 1.5013 1.0946 1.0975 1.3899 1.3901 1.3901 1.39 1.3949 1.0851 1.3948 1.0862 1.3948 1.0861 1.3949 1.0861 1.3947 1.0862 1.3948 1.086 1.3949 1.0861 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 1 1 5 5 36 4 4 4 13 13 38 4 4 4 14 14 40 1 1 2 10 10 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 6 7 8 7 8 8 11 12 12 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 2 4 4 15 17 17 16 18 18 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 116.5821 109.4803 109.4637 109.4731 109.4694 109.4689 109.4718 116.0312 121.9792 121.9896 109.2707 108.5269 108.3573 111.466 111.2607 107.8672 108.7548 110.3001 107.9266 111.3912 109.87 108.5346 108.364 108.715 108.379 110.3786 110.5474 110.3888 108.8247 107.8902 110.3549 109.7894 111.5972 108.3119 109.5588 106.7246 107.141 112.0065 111.6823 109.4908 111.9767 110.0714 109.7619 110.3536 109.5266 104.9119 111.9762 110.5747 108.49 110.8711 109.0913 105.5976 122.5616 113.1396 124.2988 119.6434 119.6491 120.7075 119.6465 119.6537 120.6998 119.6488 121.5123 118.8318 119.6518 121.1672 119.1806 119.6374 121.2219 119.1371 119.6457 121.2243 119.1261 119.9971 120.0011 120.0015 120.0001 120.0101 119.9897 120.0061 120.0082 119.9855 120.0034 120.008 119.9884 120.0031 119.9981 119.9988 119.9993 119.9979 120.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 3 3 3 25 25 25 26 26 26 4 4 38 38 39 39 4 4 40 40 41 41 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 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 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 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 5 36 37 2 4 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 38 39 13 38 39 14 40 41 14 40 41 1 2 1 2 1 36 37 1 36 37 1 36 37 15 17 15 17 15 17 16 18 16 18 16 18 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 179.9998 58.5348 -58.6758 0.0022 179.9509 -61.2557 60.4816 177.3621 178.7456 -59.5171 57.3634 58.7483 -179.5145 -62.6339 -50.4139 72.018 -169.5645 69.5813 -167.9867 -49.5693 -170.4204 -47.9885 70.4289 59.7468 179.7367 -60.2523 -60.2586 59.7313 179.7423 179.7449 -60.2651 59.7459 48.8673 167.94 -73.9021 168.8782 -72.0491 46.1089 -71.1251 47.9476 166.1056 -90.0021 33.1437 148.1292 89.9978 -146.8564 -31.8709 -90.0059 34.1769 149.5402 89.9942 -145.823 -30.4597 0.0553 -179.997 -179.9448 0.0029 -178.4444 -60.2164 63.0112 61.6099 179.8379 -56.9345 -58.8382 59.3897 -177.3827 -89.9787 89.9992 147.0351 -32.987 32.0248 -147.9973 -89.973 90.0031 146.0098 -34.014 30.1306 -149.8933 179.9874 -0.9933 0.0097 179.029 -179.9842 0.7045 -0.0066 -179.3178 179.9866 -0.2541 0.0107 179.77 -179.9854 0.7478 -0.0095 -179.2763 -0.0057 179.7695 -179.0513 0.7238 -0.0065 179.9277 -179.7706 0.1636 -0.0006 -179.8329 179.3251 -0.5072 0.0041 -179.8292 179.2863 -0.5471 -0.0014 179.9101 -179.7765 0.135 0.0012 179.947 -179.933 0.0128 0.0045 -179.907 179.8369 -0.0746 0.0 -179.9458 179.8334 -0.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16502 LenP2D= 50093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00162 0.00230 0.00234 0.00265 0.00316 0.00337 0.00637 0.00949 0.01168 0.01380 0.01629 0.01669 0.01689 0.02093 0.02141 0.02156 0.02157 0.02158 0.02158 0.02160 0.02161 0.02165 0.02166 0.02171 0.02187 0.02192 0.02194 0.02206 0.02235 0.02244 0.03789 0.04653 0.04883 0.05056 0.05207 0.05300 0.05576 0.05757 0.05778 0.05784 0.05804 0.05824 0.05842 0.06053 0.06112 0.06420 0.06554 0.06656 0.08646 0.09741 0.10082 0.11205 0.12451 0.13214 0.13342 0.13598 0.14598 0.15195 0.15599 0.15878 0.15991 0.15993 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16012 0.16019 0.16058 0.16103 0.16262 0.16385 0.19337 0.21513 0.21996 0.22004 0.22024 0.22046 0.22265 0.22675 0.23527 0.23580 0.24620 0.24999 0.25174 0.25381 0.25977 0.27910 0.28961 0.30120 0.30295 0.30460 0.30554 0.31976 0.32210 0.33653 0.33966 0.34053 0.34076 0.34144 0.34221 0.34244 0.34290 0.34333 0.34345 0.34349 0.34355 0.34361 0.34373 0.34470 0.34543 0.34709 0.34903 0.35173 0.35262 0.35263 0.35265 0.35266 0.35273 0.35281 0.35291 0.35373 0.35442 0.36841 0.37212 0.40348 0.42312 0.42348 0.42588 0.42778 0.44728 0.46156 0.46490 0.46522 0.46575 0.46847 0.46960 0.47174 0.47859 0.50031 0.81750 RFO step: Lambda=-9.46726212D-08. 1 2 3 0.00256159 0.00000224 0.00000000 0.00000099 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.77382 2.74825 2.38031 2.92474 2.89039 2.89286 2.89068 2.80444 2.83020 2.57217 2.90151 2.08494 2.08485 2.07977 2.07671 2.08020 2.07975 2.07991 2.07977 2.07989 2.08003 2.07651 2.08829 2.08865 2.88717 2.09084 2.08123 2.87986 2.08716 2.08285 2.67933 2.67588 2.68173 2.67765 2.66860 2.07323 2.66783 2.07329 2.67191 2.07371 2.67235 2.07411 2.67432 2.07053 2.67529 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2.80453 2.83010 2.57219 2.90157 2.08492 2.08484 2.07978 2.07671 2.08018 2.07974 2.07991 2.07976 2.07989 2.08000 2.07651 2.08829 2.08866 2.88713 2.09086 2.08119 2.87994 2.08711 2.08284 2.67934 2.67590 2.68174 2.67767 2.66856 2.07324 2.66782 2.07329 2.67190 2.07372 2.67234 2.07411 2.67432 2.07053 2.67527 2.07034 2.67058 2.06983 2.67084 2.06994 2.06966 2.07001 1.95237 1.93546 1.87927 1.93523 1.90082 1.91181 1.90038 2.04496 2.17173 2.06384 2.00292 1.86421 1.86532 1.91664 1.91515 1.89619 1.90240 1.91373 1.89799 1.91863 1.91853 1.91239 1.90350 1.90479 1.90326 1.91800 1.91625 1.91785 1.90215 1.89854 1.91330 1.91880 1.91797 1.91291 1.78001 1.91668 1.91679 1.98037 1.97741 1.88983 1.97577 1.88495 1.88196 1.91276 1.92758 1.87775 1.96284 1.87053 1.86194 1.93127 1.93950 1.89437 2.09075 1.95402 2.23837 2.11294 2.09176 2.07813 2.09908 2.10450 2.07961 2.10277 2.08712 2.09320 2.10147 2.08467 2.09692 2.10424 2.08883 2.09012 2.10347 2.08745 2.09217 2.09694 2.09425 2.09199 2.09654 2.09422 2.09234 2.09558 2.09261 2.09496 2.09443 2.09387 2.09486 2.08867 2.09714 2.09735 2.09084 2.09608 2.09622 3.09868 0.99359 -1.08279 -0.01462 3.13561 -1.05191 1.07668 3.10378 -3.12987 -1.00128 1.02582 1.07603 -3.07857 -1.05146 -0.93506 1.16596 -3.02651 1.12988 -3.05228 -0.96157 -3.07663 -0.97561 1.11510 1.05421 -3.13344 -1.03826 -1.04574 1.04978 -3.13821 -3.12955 -1.03402 1.06117 0.94829 3.04025 -1.15151 3.09000 -1.10122 0.99020 -1.11623 0.97573 3.06715 -1.13985 0.98120 3.00562 2.08160 -2.08053 -0.05611 -1.18611 0.94005 2.96647 1.88071 -2.27631 -0.24989 -0.08526 3.06588 3.13699 0.00494 -3.12989 -1.06979 1.09446 1.05344 3.11354 -1.00540 -1.02970 1.03040 -3.08854 -0.81024 2.36028 -2.91558 0.25494 1.30190 -1.81078 -1.30087 1.84224 2.89104 -0.24903 0.78516 -2.35491 -3.10916 0.04691 0.00374 -3.12338 3.10251 -0.03964 -0.01074 3.13029 3.13852 -0.02043 -0.00457 3.11967 -3.14100 0.01562 0.00209 -3.12447 0.00449 -3.13384 3.13156 -0.00676 0.00267 3.12958 -3.12145 0.00547 0.00952 -3.14106 -3.13151 0.00109 0.00230 -3.13161 3.12882 -0.00509 -0.00578 -3.14052 3.13255 -0.00219 0.00176 3.13253 -3.12517 0.00560 -0.00118 3.13357 -3.13377 0.00097 -0.00423 -3.13500 3.12968 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000014 0.008875 0.002562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708970e-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 R51 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 5 6 7 8 10 11 12 9 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 14 40 41 15 17 16 18 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4678 1.4543 1.2596 1.5477 1.5295 1.5308 1.5297 1.484 1.4977 1.3611 1.5354 1.1033 1.1033 1.1006 1.0989 1.1008 1.1006 1.1006 1.1006 1.1006 1.1007 1.0988 1.1051 1.1053 1.5278 1.1064 1.1013 1.524 1.1045 1.1022 1.4178 1.416 1.4191 1.417 1.4122 1.0971 1.4118 1.0971 1.4139 1.0974 1.4141 1.0976 1.4152 1.0957 1.4157 1.0956 1.4132 1.0953 1.4133 1.0954 1.0952 1.0954 -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|-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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 1 1 5 5 36 4 4 4 13 13 38 4 4 4 14 14 40 1 1 2 10 10 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 6 7 8 7 8 8 11 12 12 9 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 2 4 4 15 17 17 16 18 18 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 111.8614 110.8952 107.6732 110.8789 108.9068 109.5415 108.8839 117.1685 124.4306 118.2555 114.7556 106.8115 106.8743 109.8153 109.7377 108.6393 108.999 109.6491 108.7473 109.9328 109.9228 109.5689 109.061 109.1374 109.049 109.8939 109.7923 109.8851 108.985 108.7803 109.6225 109.9376 109.8959 109.5989 101.9843 109.8175 109.823 113.4644 113.2972 108.2854 113.2065 107.9919 107.8287 109.5961 110.4451 107.585 112.4639 107.176 106.6785 110.6557 111.1238 108.5369 119.7985 111.9411 128.2581 121.0552 119.8544 119.0701 120.2665 120.5801 119.1533 120.4792 119.5907 119.925 120.4058 119.4464 120.1403 120.5625 119.6799 119.7576 120.5197 119.6016 119.8732 120.1442 119.9929 119.8627 120.1216 119.9918 119.8813 120.0678 119.8987 120.0314 120.0022 119.9694 120.027 119.6729 120.158 120.1679 119.7967 120.0947 120.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 3 3 3 25 25 25 26 26 26 4 4 38 38 39 39 4 4 40 40 41 41 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 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 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 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 5 36 37 2 4 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 38 39 13 38 39 14 40 41 14 40 41 1 2 1 2 1 36 37 1 36 37 1 36 37 15 17 15 17 15 17 16 18 16 18 16 18 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 177.6302 57.0216 -61.9523 -0.8582 179.638 -60.2501 61.707 177.846 -179.3058 -57.3487 58.7902 61.6757 -176.3672 -60.2283 -53.5364 66.8473 -173.3669 64.774 -174.8423 -55.0565 -176.2405 -55.8568 63.929 60.4296 -179.5056 -59.4588 -59.8888 60.1759 -179.7772 -179.2845 -59.2198 60.8271 54.3508 174.2105 -65.963 177.0645 -63.0757 56.7507 -63.9358 55.9239 175.7504 -65.358 56.1698 172.1542 119.1137 -119.3586 -3.3741 -67.8935 53.9322 170.0346 107.9199 -130.2544 -14.152 -4.8316 175.7167 179.6849 0.2333 -179.3685 -61.3366 62.6717 60.3206 178.3525 -57.6392 -59.0339 58.998 -176.9938 -46.3887 135.2688 -167.0105 14.6471 74.632 -103.7104 -74.5537 105.5376 165.6192 -14.2895 44.9635 -134.9452 -178.1436 2.6791 0.2116 -178.9657 177.7593 -2.2711 -0.6161 179.3535 179.8286 -1.1627 -0.2614 178.7474 -179.972 0.8888 0.1183 -179.0209 0.261 -179.5502 179.4356 -0.3757 0.1533 179.3132 -178.8486 0.3113 0.5485 -179.9667 -179.421 0.0637 0.1334 -179.4255 179.2702 -0.2887 -0.3325 -179.9407 179.479 -0.1292 0.1006 179.4806 -179.0602 0.3197 -0.0695 179.5386 -179.5536 0.0545 -0.2431 -179.6229 179.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2464604 0.1440312 0.0980424 -10.11711 -10.11317 -10.11003 -10.10989 -10.10057 -10.01336 -10.00784 -9.98704 -9.97972 -9.97927 -9.97732 -9.97599 -9.97558 -9.97518 -9.96713 -9.96498 -9.96404 -9.96349 -9.96263 -1.14294 -1.10987 -1.04623 -0.95997 -0.88169 -0.86574 -0.85350 -0.85282 -0.85266 -0.79408 -0.78855 -0.76463 -0.75845 -0.74498 -0.72686 -0.71347 -0.69872 -0.66342 -0.64606 -0.63396 -0.62911 -0.62227 -0.61819 -0.61143 -0.60113 -0.59855 -0.57536 -0.56770 -0.55273 -0.54542 -0.53361 -0.52989 -0.52888 -0.52857 -0.52794 -0.52715 -0.51929 -0.51127 -0.49694 -0.49078 -0.48605 -0.47848 -0.47536 -0.46616 -0.45634 -0.44848 -0.44211 -0.43732 -0.42562 -0.42377 -0.41109 -0.40234 -0.39186 -0.38420 -0.37879 -0.37005 -0.36481 -0.36372 -0.32875 -0.30647 -0.30543 -0.29601 -0.29316 -0.28345 -0.15196 -0.11402 -0.11274 -0.10411 -0.09997 -0.09704 -0.09497 -0.09411 -0.09112 -0.08888 -0.06035 -0.05659 -0.04322 -0.03204 -0.02920 -0.01966 -0.01077 -0.00676 0.00199 0.00818 0.01319 0.02359 0.02519 0.03045 0.03324 0.03663 0.04537 0.05128 0.05708 0.06193 0.06387 0.06745 0.07247 0.07299 0.07547 0.07683 0.08289 0.08534 0.08947 0.09400 0.10184 0.10927 0.11162 0.12165 0.12194 0.12605 0.13039 0.13200 0.13828 0.14636 0.15547 0.15649 0.16415 0.16577 0.16733 0.17495 0.17802 0.18414 0.18932 0.19718 0.19832 0.20386 0.20872 0.21390 0.22118 0.22419 0.22972 0.23800 0.24248 0.24764 0.25635 0.26317 0.26704 0.27797 0.28190 0.28408 0.28722 0.29095 0.29243 0.29681 0.30184 0.30719 0.31201 0.31308 0.31712 0.32541 0.33125 0.33290 0.33643 0.33945 0.34704 0.35019 0.35554 0.36773 0.36991 0.38435 0.39151 0.40153 0.41031 0.42448 0.42578 0.43643 0.44592 0.45128 0.45523 0.46255 0.48293 0.49456 0.50018 0.54167 0.54356 0.54888 0.55743 0.57191 0.57654 0.58274 0.59211 0.59598 0.59694 0.61716 0.62589 0.63137 0.66079 0.66649 0.67284 0.70036 0.70519 0.70974 0.73293 0.74230 0.75113 0.75773 0.76520 0.77957 0.78907 0.79551 0.83177 0.84350 0.85051 0.85770 0.86723 0.87045 0.88653 0.89212 0.90604 0.90618 0.92507 0.92894 0.93901 0.94770 0.95085 0.96415 0.96705 0.97450 0.98142 0.98794 1.00341 1.04120 1.04546 1.05178 1.06091 1.07182 1.08823 1.09835 1.10809 1.11639 1.14772 1.15506 1.18222 1.18952 1.20561 1.21784 1.27192 1.27600 1.31619 1.37163 1.40603 1.41591 1.43705 1.49285 1.61563 1.68754 22.22151 22.25479 22.29783 22.31164 22.38655 22.40018 22.40397 22.45792 22.46019 22.47564 22.48820 22.49958 22.55019 22.56853 22.61159 22.61445 22.62392 22.63162 22.73342 22.74355 31.26985 31.43662 41.43135 41.47356 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 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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 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 1 19.9882 -6.1138 2.6341 21.0677 -11.3952 -106.1583 -138.8309 -39.4909 1.8119 -7.0456 74.0662 -20.6968 -53.3694 -39.4909 1.8119 -7.0456 532.7743 -0.1428 8.1710 55.0543 -204.5224 57.9736 9.1107 -11.8427 -14.2342 -6.9999 -5377.9524 -4326.3572 -684.3069 -857.5339 -46.2511 -79.4817 -128.6259 13.3883 -10.8736 -1607.1741 -1391.3793 -1004.0512 -98.3139 28.5254 -24.9521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2670283 0.1228329 0.0919309 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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 16199 LenP2D= 49058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 280 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.20865046286 -1036.18680036397 0.021850098886 -1036.47505644987 -0.288256085897 -1036.37434537522 0.100711074647 -1036.60742335081 -0.233077975593 -1036.64255755544 -0.035134204627 -1036.64350062761 -0.000943072168 -1036.64381981021 -0.000319182595 -1036.64385197013 -0.000032159924 -1036.64385776080 -0.000005790674 -1036.64382554824 0.000032212564 -1036.64382597711 -0.000000428874 -1036.64382602083 -0.000000043719 -1036.64382622401 -0.000000203181 -1036.64382623685 -0.000000012833 -1036.64382623816 -0.000000001315 -1036.64382623825 -0.000000000090 -1036.64382623831 -0.000000000059 -1036.64382624 18 1.032799982089e+03 -6.462090021435e+03 2.358115599023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402587. IVT= 283252 IEndB= 283252 NGot= 2818572288 MDV= 1878005742 LenX= 1878005742 LenY= 1877918865 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86397740e+00 -2.40534862e+00 1.03633503e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012740932 0.026348139 0.040248825 0.004032479 -0.031082724 -0.035995667 -0.000802672 -0.002037989 -0.002735320 0.030908248 -0.008568118 0.005980689 -0.005689068 0.006368275 0.004033901 0.007944922 -0.003293391 0.000155946 -0.003559270 -0.000067920 -0.001446204 0.008926143 -0.003295372 -0.000579163 -0.006471483 -0.008288439 -0.011750319 0.007786670 -0.000301791 0.016590799 -0.002362208 -0.008726612 -0.022478425 -0.053498405 0.031070314 0.009704120 -0.007243098 -0.016633954 0.008149807 0.008729188 0.014534547 -0.007500733 0.014505146 0.004457747 0.000433854 0.001883033 -0.013450866 -0.007511433 -0.008952981 0.008733264 -0.002962048 -0.007910848 0.004312809 0.009756791 0.011348409 0.001611203 -0.000809201 0.000790679 -0.011152928 -0.003778661 -0.008543885 0.008841139 -0.004157249 -0.007355850 0.003346835 0.010537703 0.004039207 0.012523902 -0.004471615 -0.007974517 -0.008887428 0.005910321 -0.000974915 -0.002277192 0.003931742 0.001680116 0.004254524 -0.001393978 -0.002385329 -0.002161632 0.002905909 -0.003314933 -0.001001812 -0.000823827 0.003323263 -0.003187344 0.000270056 0.000407679 -0.000095250 0.004627377 0.003813415 -0.001559021 -0.000056957 0.002034193 0.004037809 0.001029532 -0.000462641 0.003675356 -0.002130244 0.004273425 -0.000744005 -0.001406326 -0.002406374 0.000948208 -0.002078510 0.003866054 -0.002799583 -0.008088835 0.001051304 -0.008874273 -0.003235497 -0.007295936 -0.002085003 -0.001495139 0.003309378 -0.003384485 0.001241660 0.002065863 0.006880612 0.003900801 0.002668987 -0.001192002 -0.004492003 0.001385503 -0.007176509 0.002612708 0.004958754 0.001228952 -0.004873936 -0.006474018 -0.002502674 0.001706340 0.000027524 0.007511172 0.000887182 0.006556167 0.002398741 0.000063196 -0.000504068 -0.006018502 -0.002544306 -0.003923095 0.004701023 -0.001469311 -0.004333520 0.001422931 0.004676269 0.001782486 0.005913344 -0.001557807 -0.004400055 -0.004274027 0.002467188 0.053498405 0.009826722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.67216299526 -1036.67218415677 -0.000021161518 -1036.67218371719 0.000000439587 -1036.67218428180 -0.000000564611 -1036.67218429300 -0.000000011202 -1036.67218430383 -0.000000010833 -1036.67218430416 -0.000000000329 -1036.67218430419 -0.000000000032 -1036.67218430 8 1.031359892073e+03 -6.375300619473e+03 2.315914005773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953402587. IVT= 283252 IEndB= 283252 NGot= 2818572288 MDV= 1878005742 LenX= 1878005742 LenY= 1877918865 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -18.911506 -18.841698 -14.296367 -14.131940 -10.137491 -10.111373 -10.108904 -10.107569 -10.107430 -10.095078 -10.022584 -10.014342 -9.993583 -9.985743 -9.981169 -9.980164 -9.980046 -9.978554 -9.977500 -9.974070 -9.973331 -9.972874 -9.972438 -9.972023 -1.108969 -1.094042 -1.027709 -0.960668 -0.862809 -0.852506 -0.844976 -0.843714 -0.843218 -0.782558 -0.780438 -0.758696 -0.748346 -0.741551 -0.716121 -0.713454 -0.695727 -0.648060 -0.636091 -0.623318 -0.622022 -0.614478 -0.614059 -0.608722 -0.587734 -0.583119 -0.568851 -0.556374 -0.544241 -0.539715 -0.526764 -0.524201 -0.522315 -0.521977 -0.521662 -0.519454 -0.504970 -0.499045 -0.490756 -0.484808 -0.480797 -0.475115 -0.466220 -0.463828 -0.447489 -0.442578 -0.440283 -0.437632 -0.435226 -0.426242 -0.418096 -0.392358 -0.388653 -0.380930 -0.373500 -0.373351 -0.365656 -0.359093 -0.327309 -0.306167 -0.300639 -0.296009 -0.293764 -0.289139 -0.151727 -0.116712 -0.113398 -0.112957 -0.105980 -0.098955 -0.094762 -0.093040 -0.090797 -0.085499 -0.057395 -0.050515 -0.035664 -0.032194 -0.025312 -0.012184 -0.007462 -0.003035 0.000083 0.011174 0.015476 0.020156 0.024418 0.027299 0.027658 0.029924 0.038589 0.039953 0.055269 0.059643 0.060419 0.061215 0.067458 0.068686 0.071096 0.073581 0.077268 0.080594 0.081712 0.087755 0.093821 0.098366 0.104558 0.107614 0.114427 0.124903 0.127182 0.131765 0.137004 0.141336 0.143428 0.150548 0.152723 0.159233 0.162133 0.167223 0.174044 0.176374 0.187644 0.195313 0.195865 0.203464 0.206502 0.208835 0.213028 0.217545 0.222410 0.225417 0.234119 0.236667 0.247557 0.253432 0.257920 0.262718 0.266800 0.278803 0.281262 0.293395 0.294507 0.295918 0.300157 0.303162 0.306484 0.311792 0.314920 0.323213 0.324322 0.332217 0.335179 0.337069 0.344803 0.352155 0.360949 0.362204 0.368774 0.373969 0.378590 0.387894 0.400736 0.406121 0.415825 0.420452 0.428247 0.434735 0.447469 0.466058 0.470291 0.481574 0.491352 0.535604 0.539183 0.543871 0.546775 0.553277 0.562441 0.563675 0.567953 0.583938 0.596623 0.600038 0.620916 0.632339 0.642886 0.648112 0.663745 0.670988 0.693123 0.707497 0.730377 0.747328 0.753235 0.762338 0.767627 0.781298 0.794657 0.814541 0.837123 0.842419 0.847943 0.859968 0.864388 0.878157 0.885412 0.887890 0.895195 0.897754 0.907642 0.920595 0.925609 0.937898 0.953295 0.965659 0.972250 0.977742 0.984875 1.004841 1.009882 1.017108 1.038893 1.045597 1.054967 1.059895 1.075185 1.087626 1.094816 1.109420 1.117163 1.124067 1.140674 1.178178 1.193028 1.220752 1.243533 1.268524 1.306690 1.332827 1.383565 1.415144 1.427960 1.456505 1.616586 1.659312 22.228143 22.250529 22.297950 22.309993 22.387611 22.404119 22.406718 22.459322 22.461606 22.467052 22.483869 22.491091 22.535919 22.559820 22.583984 22.596286 22.608017 22.613709 22.703983 22.712642 31.271524 31.426838 41.416262 41.467708 29.116292 29.117267 22.050439 22.045934 15.958373 15.956665 15.955985 15.955998 15.956066 15.958305 15.956711 15.956771 15.955405 15.955401 15.954695 15.954734 15.955974 15.955822 15.956170 15.954667 15.954865 15.955703 15.955796 15.956262 2.366411 1.825727 2.711208 2.006677 1.551593 1.498739 1.506208 1.425806 1.429045 1.538313 1.600230 1.634766 1.606977 1.607327 1.612505 1.617288 1.597890 1.293102 1.194698 1.353712 1.398384 1.464991 1.583512 1.501537 1.589086 1.021310 1.348232 1.094598 1.117762 1.099421 1.063737 1.366434 1.205742 1.247201 1.128956 1.369486 1.486570 1.430650 1.514329 1.483485 1.539711 1.503701 1.424769 1.329892 1.224496 1.382636 1.206572 1.366647 1.298290 1.909813 1.478197 1.046937 1.060022 1.404136 1.413757 1.397866 1.387581 2.259959 2.417670 1.790521 1.147230 1.244505 1.154126 1.346967 1.752645 1.450391 1.477762 1.565731 1.469066 2.075334 1.973879 1.707844 1.737438 1.577829 1.374139 1.125187 1.224974 1.289852 1.113128 1.083958 1.510890 1.174937 2.014795 1.776859 1.319094 1.522132 1.269986 1.404369 1.389958 1.389974 1.452865 1.763173 1.667571 1.346411 1.407551 1.227396 1.347771 1.550056 1.253368 1.196935 1.279529 1.613552 1.294205 1.403786 1.418100 1.345042 1.689931 1.504500 1.573296 1.403344 1.526142 1.236392 1.153425 1.412130 1.151019 1.559569 1.215787 1.585271 1.471544 1.343869 1.882543 1.449972 1.368227 1.172663 1.310629 1.457431 1.082017 1.241504 1.237185 1.324568 1.442631 1.448510 1.392143 1.695513 1.744787 1.762945 1.893020 1.706705 1.831452 1.512120 1.849451 2.026962 1.499663 2.033234 1.663486 1.816921 1.711928 1.744559 1.719819 1.668762 1.761026 2.087453 1.734621 1.837406 1.566955 1.982084 2.095924 2.100889 2.146518 1.748985 1.861585 2.383567 1.995839 2.167901 2.114299 1.951889 1.986070 2.560182 2.047393 2.011843 2.189281 2.113927 2.183970 2.142423 2.456647 2.512339 2.262912 2.763499 2.670383 2.291116 2.196871 2.004597 2.150732 2.122854 2.416854 2.393052 2.488354 2.558779 2.731447 2.641745 2.465146 2.695702 2.660314 2.728788 3.013718 3.079784 2.881673 2.792158 2.623085 2.925389 2.967621 2.917644 2.880008 2.920636 2.804839 2.874485 2.773690 2.863455 2.832462 2.819000 2.620338 2.754053 2.790451 2.967649 2.979508 2.574295 2.952185 2.988140 2.741502 2.697710 2.994742 2.761518 2.660967 2.692990 2.600183 2.696345 2.882086 2.565392 2.615803 2.587444 2.614261 2.815727 2.686959 2.718049 2.721872 3.187781 2.801054 3.007177 3.049591 2.937820 3.892513 3.175413 3.265222 3.347033 5.074841 5.366963 57.407132 57.407288 57.395800 57.387170 57.403724 57.398201 57.397732 57.399914 57.396185 57.408224 57.406416 57.406270 57.400024 57.403034 57.386833 57.385488 57.395888 57.397495 57.381910 57.381416 80.069873 80.071974 105.846241 105.841485 1.031359892073D+03 PT13264.600S 2017-08-29T01:49:10.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13220 0.85947 0.93546 0.88093 0.99928 1.24191 1.24142 0.17251 0.40720 0.41278 1.13244 0.85924 0.96799 0.85146 1.26837 1.07902 1.06408 0.42511 0.32528 0.29354 1.15944 0.83086 0.83170 0.75164 1.00041 1.00060 1.00009 0.18468 0.16553 0.16281 1.15914 0.83110 0.81968 0.67227 0.96796 1.07701 1.04877 0.08514 0.25638 0.18192 1.17433 0.81404 0.73720 0.64545 0.78472 0.90440 0.94734 0.03885 0.18819 0.16829 1.17427 0.81421 0.73953 0.71039 0.98238 0.70919 0.99279 0.19581 0.03334 0.21092 1.17429 0.81420 0.74184 0.70208 0.81628 0.97874 0.88273 0.09878 0.19336 0.13624 1.17427 0.81421 0.73951 0.71178 0.97366 0.97665 0.73408 0.19584 0.20500 0.04325 1.17424 0.81420 0.74237 0.60742 0.78375 0.91818 0.94526 0.00913 0.13714 0.12046 1.17420 0.81407 0.72700 0.74050 0.98192 0.86308 0.84117 0.26176 0.09036 0.12143 1.17421 0.81408 0.72792 0.73981 0.79871 0.95471 0.93110 0.08231 0.19368 0.20448 1.17439 0.81436 0.79437 0.11684 0.82556 0.85325 0.83463 0.09100 0.10480 0.10751 1.17434 0.81393 0.76008 0.31956 0.92901 0.89635 0.79224 -0.23620 -0.14872 0.16146 1.17433 0.81394 0.75857 0.32197 0.84699 0.90980 0.86237 0.00719 -0.18647 -0.04937 1.17434 0.81399 0.75409 0.51430 0.93026 0.92154 0.78897 0.13053 0.10895 0.24850 1.17435 0.81400 0.75427 0.53852 0.85442 0.91346 0.87053 0.19098 0.05595 0.23220 1.17434 0.81401 0.75348 0.53495 0.94189 0.91546 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0.16722 0.17404 0.17637 0.18764 0.19531 0.19586 0.20346 0.20650 0.20883 0.21303 0.21754 0.22241 0.22542 0.23412 0.23667 0.24756 0.25343 0.25792 0.26272 0.26680 0.27880 0.28126 0.29339 0.29451 0.29592 0.30016 0.30316 0.30648 0.31179 0.31492 0.32321 0.32432 0.33222 0.33518 0.33707 0.34480 0.35216 0.36095 0.36220 0.36877 0.37397 0.37859 0.38789 0.40074 0.40612 0.41583 0.42045 0.42825 0.43473 0.44747 0.46606 0.47029 0.48157 0.49135 0.53560 0.53918 0.54387 0.54678 0.55328 0.56244 0.56368 0.56795 0.58394 0.59662 0.60004 0.62092 0.63234 0.64289 0.64811 0.66374 0.67099 0.69312 0.70750 0.73038 0.74733 0.75323 0.76234 0.76763 0.78130 0.79466 0.81454 0.83712 0.84242 0.84794 0.85997 0.86439 0.87816 0.88541 0.88789 0.89519 0.89775 0.90764 0.92059 0.92561 0.93790 0.95329 0.96566 0.97225 0.97774 0.98488 1.00484 1.00988 1.01711 1.03889 1.04560 1.05497 1.05990 1.07518 1.08763 1.09482 1.10942 1.11716 1.12407 1.14067 1.17818 1.19303 1.22075 1.24353 1.26852 1.30669 1.33283 1.38356 1.41514 1.42796 1.45651 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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 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 -18.91151 -18.84170 -14.29637 -14.13194 -10.13749 -10.11137 -10.10890 -10.10757 -10.10743 -10.09508 -10.02258 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85930 0.94654 0.91332 0.99840 1.20567 1.20725 0.23732 0.40764 0.41620 1.13251 0.85918 0.97105 0.86601 1.25194 1.07558 1.05723 0.43006 0.34005 0.30101 1.15948 0.83086 0.83162 0.76626 0.99635 0.99376 0.99288 0.19840 0.17439 0.16844 1.15918 0.83107 0.81959 0.70032 0.98031 1.07774 1.02161 0.11805 0.26222 0.16670 1.17439 0.81402 0.73838 0.65222 0.76175 0.89603 0.95141 0.04228 0.17094 0.15810 1.17430 0.81423 0.73865 0.71206 0.98050 0.70385 0.98759 0.19930 0.03204 0.20837 1.17431 0.81420 0.73966 0.70529 0.86506 0.96539 0.83687 0.13281 0.19071 0.11175 1.17430 0.81423 0.73866 0.71166 0.93834 0.97471 0.75870 0.17461 0.20067 0.06275 1.17435 0.81420 0.74121 0.63144 0.77635 0.89467 0.93157 0.04119 0.14012 0.11756 1.17427 0.81412 0.72741 0.72336 0.98988 0.85949 0.80788 0.24461 0.08666 0.12054 1.17428 0.81409 0.72734 0.74638 0.78574 0.97157 0.89324 0.06477 0.25186 0.14399 1.17449 0.81430 0.79690 0.14224 0.81392 0.84177 0.82095 0.08589 0.10786 0.09851 1.17439 0.81402 0.75516 0.38044 0.84049 0.88381 0.86076 -0.01664 -0.13801 -0.04231 1.17439 0.81401 0.75460 0.37985 0.86652 0.91314 0.80624 -0.08419 -0.24163 0.12171 1.17438 0.81404 0.75020 0.54967 0.83402 0.92296 0.85867 0.22244 0.06909 0.17652 1.17439 0.81404 0.75219 0.56219 0.88808 0.91795 0.80541 0.17455 0.08267 0.20900 1.17439 0.81405 0.75172 0.56193 0.83554 0.92104 0.85579 0.20880 0.09335 0.21988 1.17440 0.81403 0.75303 0.55821 0.87532 0.93773 0.79702 0.08535 0.20638 0.20145 1.17442 0.81414 0.75615 0.52882 0.83104 0.91414 0.85715 0.16987 0.00346 0.17588 1.17442 0.81414 0.75609 0.52840 0.86833 0.94316 0.79130 0.02941 0.14901 0.17234 1.17442 0.81414 0.75715 0.52565 0.83396 0.91774 0.85005 0.17674 0.03298 0.13116 1.17442 0.81414 0.75633 0.52647 0.88515 0.92169 0.79648 0.14305 0.00366 0.20663 1.17443 0.81416 0.75688 0.54066 0.81967 0.94153 0.83886 0.11431 0.14253 0.09270 1.17443 0.81416 0.75709 0.53997 0.88605 0.91663 0.79607 0.14002 0.00334 0.20418 0.50868 0.21308 0.50837 0.21239 0.50674 0.22043 0.50771 0.21513 0.50649 0.23044 0.50670 0.22242 0.50653 0.22814 0.50668 0.22216 0.50668 0.22122 0.50649 0.23049 0.50768 0.21594 0.51085 0.24104 0.51175 0.24090 0.51087 0.23276 0.50978 0.23391 0.51149 0.23309 0.50705 0.22605 0.51596 0.25427 0.51475 0.23709 0.51481 0.24759 0.51478 0.24373 0.51525 0.25094 0.51523 0.25149 0.51461 0.24554 0.51490 0.24754 0.51435 0.24343 0.51461 0.24502 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324027 -0.284630 -0.112447 -0.136794 -0.359530 -0.550874 -0.536065 -0.548616 -0.262661 -0.548201 -0.573266 0.303164 0.487891 0.495352 -0.371998 -0.380484 -0.436488 -0.402918 -0.225070 -0.226602 -0.213996 -0.228019 -0.235730 -0.231960 0.278238 0.279243 0.272834 0.277162 0.263070 0.270877 0.265328 0.271158 0.272099 0.263025 0.276379 0.248110 0.247352 0.256373 0.256308 0.255420 0.266898 0.229763 0.248161 0.237600 0.241491 0.233804 0.233284 0.239846 0.237561 0.242213 0.240371 1.00000 8.00934280e+00 -2.75345182e+00 1.27464767e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.3577 -6.9986 3.2398 21.7695 0.7453 -99.5943 -138.1274 -51.3780 -0.2395 -7.8846 79.7374 -20.6021 -59.1353 -51.3780 -0.2395 -7.8846 628.5655 -16.4510 20.0300 86.1165 -279.9381 79.0104 24.2187 3.1797 16.1856 -27.2077 -5065.8344 -4220.1290 -843.6542 -533.0320 4.7957 446.6921 -167.8775 59.6057 -136.0783 -1624.9418 -1556.0091 -982.3234 -138.0370 -42.0355 215.9127 0 -1036.6721843 9.442E-9 2.997E-5 59.2828236,-15.3171922,-43.9656314,-38.1982792,-0.1780715,-5.861979 C01 [X(C20H27N2O2)] 7.6249165 -2.6271365 1.3113975 @ -0.000121581 -0.000019144 -0.000067220 -0.000001678 -0.000086618 -0.000107622 -0.000000444 -0.000002421 -0.000001098 0.000006149 -0.000011072 -0.000043163 0.000009253 0.000003085 0.000009830 0.000005764 0.000017760 -0.000007669 0.000004408 0.000006088 0.000009299 0.000005161 -0.000011453 0.000004312 0.000056003 -0.000031090 -0.000029549 -0.000019650 0.000036109 0.000053583 -0.000054098 0.000000871 -0.000038079 0.000112548 0.000116624 0.000217196 0.000038178 -0.000033498 -0.000032631 0.000006719 0.000014726 -0.000000298 -0.000010732 0.000022392 0.000007893 -0.000001410 -0.000012858 0.000013423 -0.000008743 0.000015812 0.000004720 0.000001178 -0.000005995 -0.000000796 -0.000013801 0.000000404 0.000010647 0.000004514 0.000010124 -0.000001781 -0.000005417 -0.000015868 0.000007527 0.000001824 0.000002175 -0.000002562 0.000007439 0.000001080 -0.000008576 0.000000610 -0.000006082 -0.000005126 0.000002657 -0.000004086 -0.000006704 -0.000009247 -0.000001470 -0.000003773 -0.000000290 -0.000001842 0.000001149 -0.000006786 -0.000000102 0.000002227 -0.000003430 0.000001489 0.000000952 0.000001696 0.000000828 -0.000001122 -0.000000907 0.000000818 0.000003331 0.000001129 -0.000004630 -0.000000461 -0.000002186 0.000001530 -0.000002430 -0.000003887 0.000002554 0.000003445 0.000004891 0.000004377 -0.000002394 -0.000021067 0.000000019 0.000010476 -0.000005667 0.000004448 0.000008452 0.000004861 0.000001205 0.000000100 -0.000002017 0.000003597 -0.000007146 0.000009368 -0.000010207 0.000019508 0.000010566 0.000004021 -0.000001199 -0.000002494 -0.000005582 -0.000001001 -0.000001453 0.000002807 -0.000006051 -0.000002772 -0.000000384 -0.000002147 -0.000001864 -0.000003584 -0.000004374 0.000003259 -0.000002531 0.000003140 0.000000772 0.000000582 -0.000001941 -0.000000046 -0.000001037 -0.000002127 0.000001596 -0.000003133 -0.000000406 -0.000001047 -0.000003366 -0.000003376 0.000002171 0.000002529 0.000001616 300.2261999999998 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000115907 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 1 1 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25446.inp" -scrdir="/scratch/" chk=000115907-Freq.chk nprocshared=12 mem=21GB #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 000115907 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000054 0.085930 0.024226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.952913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.3545099118 294 684 294 88 88 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 51 51 51 1.00e+00 60 F C20H27N2O2(1+) 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 0 300.2261999999998 AuxInfo=1/0/N:6,7,8,23,24,19,21,20,22,15,17,16,18,5,9,10,11,13,14,12,4,3,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s4;s4;s1s2s4;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2670282 0.1228329 0.0919309 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= 19701 NPrTT= 99375 LenC2= 16199 LenP2D= 49058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.87D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1036.26362466968 -1036.17770272257 0.085921947110 -1036.48524520834 -0.307542485772 -1036.44954209535 0.035703112987 -1036.61556469735 -0.166022601995 -1036.67068801861 -0.055123321261 -1036.67130340363 -0.000615385020 -1036.67189744324 -0.000594039609 -1036.67194082474 -0.000043381500 -1036.67202716508 -0.000086340347 -1036.67202527834 0.000001886740 -1036.67202825979 -0.000002981442 -1036.67202821470 0.000000045090 -1036.67202829193 -0.000000077234 -1036.67202830168 -0.000000009752 -1036.67202830194 -0.000000000253 -1036.67202830202 -0.000000000080 -1036.67202830200 0.000000000014 -1036.67202830 18 1.031360808273e+03 -6.375301853378e+03 2.315914506891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953403079. IVT= 283744 IEndB= 283744 NGot= 2818572288 MDV= 1878005250 LenX= 1878005250 LenY= 1877918373 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= 43365 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134269. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.62D+02 6.61D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.50D+01 1.66D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 3.11D-01 5.29D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.19D-05 5.10D-04. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.30D-08 1.02D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.10D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.18D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 703 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.294 14.444 247.384 -33.787 14.966 170.989 423.418 51.392 431.596 -97.723 29.587 327.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5051.200S 2017-08-29T01:56:18.000+02:00 -18.91149 -18.84169 -14.29636 -14.13192 -10.13749 -10.11137 -10.10890 -10.10757 -10.10742 -10.09507 -10.02258 -10.01433 -9.99357 -9.98573 -9.98116 -9.98015 -9.98004 -9.97855 -9.97749 -9.97407 -9.97332 -9.97286 -9.97243 -9.97201 -1.10896 -1.09404 -1.02770 -0.96066 -0.86281 -0.85250 -0.84497 -0.84371 -0.84322 -0.78255 -0.78043 -0.75870 -0.74835 -0.74155 -0.71612 -0.71345 -0.69572 -0.64805 -0.63609 -0.62332 -0.62202 -0.61448 -0.61406 -0.60872 -0.58773 -0.58312 -0.56884 -0.55637 -0.54424 -0.53971 -0.52675 -0.52420 -0.52232 -0.52198 -0.52166 -0.51946 -0.50497 -0.49904 -0.49075 -0.48480 -0.48079 -0.47511 -0.46622 -0.46383 -0.44749 -0.44258 -0.44028 -0.43763 -0.43522 -0.42624 -0.41809 -0.39235 -0.38864 -0.38093 -0.37350 -0.37335 -0.36565 -0.35909 -0.32730 -0.30616 -0.30064 -0.29601 -0.29376 -0.28914 -0.15172 -0.11670 -0.11340 -0.11295 -0.10597 -0.09896 -0.09476 -0.09304 -0.09080 -0.08550 -0.05739 -0.05050 -0.03567 -0.03219 -0.02532 -0.01219 -0.00746 -0.00302 0.00009 0.01118 0.01547 0.02017 0.02442 0.02730 0.02766 0.02992 0.03859 0.03996 0.05527 0.05964 0.06042 0.06122 0.06746 0.06869 0.07110 0.07358 0.07727 0.08059 0.08172 0.08775 0.09381 0.09837 0.10456 0.10761 0.11443 0.12489 0.12718 0.13177 0.13701 0.14134 0.14345 0.15056 0.15274 0.15924 0.16213 0.16723 0.17404 0.17638 0.18766 0.19533 0.19583 0.20347 0.20650 0.20884 0.21305 0.21757 0.22244 0.22545 0.23414 0.23669 0.24757 0.25344 0.25793 0.26272 0.26681 0.27882 0.28126 0.29340 0.29452 0.29592 0.30016 0.30316 0.30651 0.31184 0.31493 0.32325 0.32432 0.33224 0.33521 0.33708 0.34483 0.35219 0.36099 0.36224 0.36884 0.37395 0.37861 0.38790 0.40074 0.40616 0.41584 0.42046 0.42831 0.43475 0.44749 0.46607 0.47027 0.48158 0.49138 0.53561 0.53919 0.54388 0.54677 0.55327 0.56244 0.56366 0.56796 0.58391 0.59659 0.60002 0.62091 0.63232 0.64291 0.64812 0.66372 0.67098 0.69316 0.70751 0.73041 0.74734 0.75324 0.76235 0.76763 0.78131 0.79466 0.81455 0.83713 0.84242 0.84795 0.85998 0.86439 0.87817 0.88542 0.88789 0.89519 0.89775 0.90764 0.92061 0.92561 0.93790 0.95330 0.96566 0.97224 0.97774 0.98488 1.00485 1.00990 1.01711 1.03891 1.04561 1.05497 1.05989 1.07519 1.08763 1.09482 1.10945 1.11717 1.12408 1.14067 1.17818 1.19304 1.22076 1.24355 1.26851 1.30667 1.33283 1.38356 1.41512 1.42796 1.45648 1.61659 1.65932 22.22815 22.25054 22.29795 22.30999 22.38762 22.40412 22.40672 22.45933 22.46161 22.46706 22.48388 22.49110 22.53593 22.55983 22.58399 22.59629 22.60803 22.61372 22.70399 22.71265 31.27153 31.42685 41.41627 41.46771 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.324064 -0.284639 -0.112382 -0.136607 -0.359575 -0.550965 -0.536088 -0.548519 -0.262492 -0.548312 -0.573230 0.303099 0.488225 0.495576 -0.372163 -0.380575 -0.436538 -0.403055 -0.225123 -0.226597 -0.214012 -0.227963 -0.235709 -0.231966 0.278216 0.279211 0.272855 0.277161 0.263100 0.270881 0.265345 0.271158 0.272051 0.263017 0.276326 0.248063 0.247313 0.256358 0.256293 0.255366 0.266864 0.229795 0.248161 0.237609 0.241495 0.233825 0.233281 0.239843 0.237520 0.242199 0.240368 1.00000 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.324064 -0.284639 -0.112382 -0.136607 0.197852 0.262151 0.271296 0.262875 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