Gaussian 09 GINC-KIMIK2024 CBGUSER 000031145 EM64L-G09RevD.01 1-May-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 405.18989999999974 0 1 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11138.inp" -scrdir="/scratch/" chk=000031145.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031145 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 35 35 32 16 16 16 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 23 24 24 24 25 26 26 25 27 6 14 20 18 23 19 24 8 10 16 9 11 28 13 15 12 29 30 14 31 32 13 33 34 17 35 36 18 37 38 39 40 19 41 19 21 22 25 42 26 43 44 45 46 47 48 49 27 27 50 1.7288 1.7288 1.4977 1.819 1.8038 1.3621 1.4262 1.3624 1.4266 1.4798 1.4682 1.4633 1.52 1.5373 1.0997 1.4065 1.4042 1.5304 1.0973 1.0973 1.5144 1.0984 1.0982 1.5059 1.097 1.0967 1.4024 1.094 1.0951 1.3947 1.0853 1.095 1.0959 1.0957 1.3941 1.0878 1.3919 1.3895 1.3894 1.3949 1.0877 1.3949 1.0862 1.0954 1.095 1.0954 1.0934 1.0947 1.0946 1.3949 1.3947 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 18 19 8 8 10 7 7 7 9 9 11 8 8 13 7 7 7 12 12 29 8 8 8 14 14 31 10 10 10 13 13 33 9 9 12 3 3 3 11 11 35 9 9 18 7 7 7 38 38 39 13 13 19 4 4 15 5 5 17 3 3 21 20 20 25 20 20 26 4 4 4 44 44 45 5 5 5 47 47 48 1 1 21 22 22 27 2 2 25 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 14 20 20 23 24 10 16 16 9 11 28 11 28 28 13 15 15 12 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 12 17 17 11 35 36 35 36 36 18 37 37 38 39 40 39 40 40 19 41 41 15 19 19 17 18 18 21 22 22 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 27 27 27 50 50 25 26 26 106.9853 106.4172 96.9096 117.0549 117.0417 111.8718 112.0435 112.1069 114.6515 109.2594 107.9405 110.4041 107.5302 106.7166 121.0435 119.7921 119.1533 113.6986 110.2373 109.0006 109.5869 109.1233 104.8069 110.5861 109.897 110.8115 109.425 110.4224 105.5754 112.9598 109.7474 108.6377 108.2527 109.6485 107.4501 120.793 119.6955 119.4347 109.9307 106.7299 108.1937 112.4879 110.4862 108.8559 120.6852 116.2537 123.0611 113.2041 110.2096 110.5519 107.9892 108.3024 106.3111 120.5093 119.842 119.6476 119.4719 120.5391 119.989 119.4559 120.5771 119.9645 119.6393 119.5738 120.7869 119.6088 120.1487 120.2425 119.597 121.7355 118.6666 111.6392 107.0823 111.6411 106.8265 112.4448 106.8153 108.2585 110.4755 110.6196 108.6724 108.6632 110.089 117.8516 122.1547 119.9937 120.0096 119.0182 120.9721 122.1784 117.8175 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 20 20 20 6 6 14 14 23 23 18 18 18 24 24 19 19 19 10 10 10 16 16 16 8 8 8 16 16 16 8 8 8 10 10 10 7 7 11 11 28 28 7 7 7 9 9 9 28 28 28 8 8 15 15 8 8 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 33 33 34 34 9 9 12 12 9 9 37 37 13 13 41 41 4 4 15 15 3 3 22 22 3 3 21 21 20 20 42 42 20 20 43 43 1 1 21 21 22 22 50 50 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 14 14 14 14 14 14 20 20 20 20 18 18 23 23 23 19 19 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 35 36 11 35 36 21 22 21 22 15 19 44 45 46 17 18 47 48 49 9 11 28 9 11 28 12 29 30 12 29 30 38 39 40 38 39 40 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 12 17 12 17 18 37 18 37 13 33 34 13 33 34 13 33 34 3 35 36 3 35 36 3 35 36 9 17 9 17 9 17 19 41 19 41 4 19 4 19 5 18 5 18 5 17 5 17 25 42 25 42 26 43 26 43 1 27 1 27 27 50 27 50 2 26 2 26 2 25 2 25 -71.798 50.4666 167.4686 178.6478 -59.0875 57.9145 159.9756 -20.0323 -89.9966 89.9954 0.0232 179.9991 -63.4754 179.9279 63.3437 -90.5741 90.0035 -179.6819 61.433 -60.7237 44.208 -80.3117 164.0055 -82.6655 152.8149 37.1321 -58.457 178.0373 63.5168 68.3822 -55.1235 -169.644 59.6365 -61.4192 -178.6538 -67.1101 171.8342 54.5996 -17.6202 163.6036 106.2924 -72.4839 -137.6458 43.5779 -51.1997 -172.1139 71.5874 -178.1679 60.918 -55.3808 65.2635 -55.6507 -171.9494 3.8971 -179.3075 -177.3189 -0.5236 178.9201 -1.1319 0.1207 -179.9313 43.665 -77.2318 165.5538 167.5242 46.6274 -70.587 -78.2408 160.8623 43.648 178.9446 60.1609 -61.7138 -59.8612 -178.6449 59.4804 55.9312 -62.8524 175.2729 -16.2916 166.9048 105.4511 -71.3525 -137.6101 45.5863 0.6975 -178.9096 177.5366 -2.0704 -179.9059 0.1181 0.1498 -179.8262 -179.8852 -0.4592 -0.2774 179.1486 -0.5068 -179.9262 179.469 0.0496 179.9977 0.0195 0.0058 -179.9725 179.9964 -0.3611 -0.0116 179.6309 179.9987 0.001 -0.0231 179.9792 0.0107 179.9205 -179.6427 0.267 -0.0124 -179.9994 179.9851 -0.0018 -179.9916 -0.0041 0.1004 -179.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 119949 LenC2= 18415 LenP2D= 54765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.70D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00261 0.00462 0.00527 0.00708 0.00735 0.00875 0.00997 0.01233 0.01264 0.01324 0.01349 0.01596 0.01686 0.02073 0.02110 0.02119 0.02149 0.02158 0.02163 0.02165 0.02175 0.02180 0.02189 0.02205 0.02216 0.02234 0.02378 0.02567 0.02964 0.03310 0.03890 0.04258 0.04415 0.04995 0.05052 0.05255 0.05500 0.05610 0.05996 0.06723 0.06963 0.07599 0.08075 0.08442 0.08558 0.08869 0.09396 0.09659 0.10008 0.10218 0.10701 0.10776 0.11210 0.11981 0.12078 0.13832 0.14253 0.15014 0.15593 0.15750 0.15912 0.15977 0.15996 0.16003 0.16007 0.16012 0.16018 0.16036 0.16065 0.16110 0.16133 0.16209 0.16932 0.18388 0.19706 0.20734 0.21701 0.22581 0.22711 0.23090 0.23551 0.23591 0.24176 0.24436 0.24619 0.24806 0.24959 0.25008 0.25109 0.25204 0.25327 0.28534 0.29444 0.29703 0.30134 0.30772 0.31107 0.31721 0.32645 0.33678 0.33779 0.33864 0.33949 0.33978 0.34008 0.34035 0.34062 0.34124 0.34160 0.34163 0.34187 0.34200 0.34231 0.34255 0.34308 0.34383 0.34420 0.34543 0.35046 0.35084 0.35119 0.35214 0.35314 0.35507 0.36824 0.37283 0.39823 0.41433 0.42159 0.42617 0.42860 0.42954 0.44753 0.45979 0.46465 0.46535 0.46745 0.47158 0.48722 0.49768 0.53171 0.56324 0.62824 RFO step: Lambda=-2.96409434D-08. 1 2 0.00051318 0.00000011 0.00000005 0.00000003 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 A92 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 3.42201 3.41843 3.17474 3.74022 3.59873 2.66214 2.76550 2.65855 2.79254 2.80883 2.81454 2.79775 2.90488 2.96234 2.09666 2.68099 2.67846 2.93306 2.08950 2.08951 2.88327 2.08757 2.09550 2.88440 2.09692 2.09203 2.67699 2.08506 2.08408 2.66663 2.07187 2.10781 2.08907 2.08817 2.65946 2.07102 2.70350 2.65539 2.65329 2.66807 2.06893 2.66622 2.07372 2.09267 2.07884 2.09357 2.08019 2.09306 2.08272 2.67096 2.66851 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-3.13556 3.13777 0.00220 -3.13929 -0.00357 -0.00192 3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.001628 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.846291e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 20 20 21 21 22 22 23 23 23 24 24 24 25 26 26 25 27 6 14 20 18 23 19 24 8 10 16 9 11 28 13 15 12 29 30 14 31 32 13 33 34 17 35 36 18 37 38 39 40 19 41 19 21 22 25 42 26 43 44 45 46 47 48 49 27 27 50 1.8108 1.809 1.68 1.9792 1.9044 1.4087 1.4634 1.4068 1.4777 1.4864 1.4894 1.4805 1.5372 1.5676 1.1095 1.4187 1.4174 1.5521 1.1057 1.1057 1.5258 1.1047 1.1089 1.5264 1.1096 1.1071 1.4166 1.1034 1.1028 1.4111 1.0964 1.1154 1.1055 1.105 1.4073 1.0959 1.4306 1.4052 1.4041 1.4119 1.0948 1.4109 1.0974 1.1074 1.1001 1.1079 1.1008 1.1076 1.1021 1.4134 1.4121 1.0939 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 18 19 8 8 10 7 7 7 9 9 11 8 8 13 7 7 7 12 12 29 8 8 8 14 14 31 10 10 10 13 13 33 9 9 12 3 3 3 11 11 35 9 9 18 7 7 7 38 38 39 13 13 19 4 4 15 5 5 17 3 3 21 20 20 25 20 20 26 4 4 4 44 44 45 5 5 5 47 47 48 1 1 21 22 22 27 2 2 25 3 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 14 20 20 23 24 10 16 16 9 11 28 11 28 28 13 15 15 12 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 12 17 17 11 35 36 35 36 36 18 37 37 38 39 40 39 40 40 19 41 41 15 19 19 17 18 18 21 22 22 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 27 27 27 50 50 25 26 26 102.7288 103.2017 96.1813 117.3682 117.5432 111.4869 113.2212 113.6966 113.3356 110.3959 106.8123 109.447 108.8588 107.8061 120.6913 119.6042 119.6826 112.812 108.1786 108.0679 110.259 110.4488 106.8587 111.4043 109.1824 108.0939 111.996 108.7943 107.2054 112.3088 109.7498 109.5108 108.7584 110.1583 106.1652 121.4604 118.4643 120.0507 108.3758 104.4883 104.6184 110.0393 115.9492 112.5015 121.516 118.6507 119.8222 114.4416 109.4548 109.0157 107.7657 108.0826 107.8826 122.3716 120.5466 117.0814 124.3773 116.5718 119.0389 116.9704 123.9586 118.8971 120.9808 116.2855 122.6769 118.1915 122.204 119.6044 118.5924 118.6775 122.7294 111.1802 105.1732 111.483 109.6842 109.588 109.6389 104.8466 110.3541 111.0516 109.7885 110.6738 110.0188 118.4599 121.3267 120.213 119.9113 120.8059 119.2823 121.0208 118.5731 120.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 20 20 20 6 6 14 14 23 23 18 18 18 24 24 19 19 19 10 10 10 16 16 16 8 8 8 16 16 16 8 8 8 10 10 10 7 7 11 11 28 28 7 7 7 9 9 9 28 28 28 8 8 15 15 8 8 13 13 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 33 33 34 34 9 9 12 12 9 9 37 37 13 13 41 41 4 4 15 15 3 3 22 22 3 3 21 21 20 20 42 42 20 20 43 43 1 1 21 21 22 22 50 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 14 14 14 14 14 14 20 20 20 20 18 18 23 23 23 19 19 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 35 36 11 35 36 21 22 21 22 15 19 44 45 46 17 18 47 48 49 9 11 28 9 11 28 12 29 30 12 29 30 38 39 40 38 39 40 13 15 13 15 13 15 14 31 32 14 31 32 14 31 32 12 17 12 17 18 37 18 37 13 33 34 13 33 34 13 33 34 3 35 36 3 35 36 3 35 36 9 17 9 17 9 17 19 41 19 41 4 19 4 19 5 18 5 18 5 17 5 17 25 42 25 42 26 43 26 43 1 27 1 27 27 50 27 50 2 26 2 26 2 25 2 -44.2011 73.1068 -168.4753 -149.2693 -31.9613 86.4566 175.7954 -1.5351 -79.5467 103.1228 -2.4888 176.2378 -59.4461 -178.0901 63.1616 -130.0742 54.7834 177.0314 58.8731 -63.405 49.1283 -74.0503 169.0029 -80.5795 156.2419 39.295 -61.4063 176.3517 60.998 68.052 -54.1899 -169.5436 61.0853 -59.9789 -177.7663 -67.4929 171.443 53.6555 -21.4842 160.2209 102.2152 -76.0797 -140.1847 41.5204 -52.4245 -176.6399 67.0552 -177.8371 57.9475 -58.3574 63.9048 -60.3105 -176.6155 4.7928 -177.0093 -176.9136 1.2842 177.9789 -3.2311 -0.3334 178.4566 42.865 -78.2417 165.5877 163.9305 42.8238 -73.3468 -78.194 160.6993 44.5287 144.865 31.1756 -97.9148 -92.522 153.7886 24.6982 25.8021 -87.8873 143.0223 -15.0491 166.7813 106.6253 -71.5444 -137.4056 44.4247 -0.6881 179.5663 177.536 -2.2097 177.4634 -1.2339 -1.3126 179.99 -176.2666 -0.8681 3.4874 178.8858 -1.9347 -176.9895 176.8632 1.8084 -178.3261 1.4969 -1.1698 178.6532 178.3765 -1.3396 1.0956 -178.6205 -179.6747 0.5383 0.4976 -179.2894 -0.3839 179.8609 179.32 -0.4351 -0.002 -179.6554 179.7788 0.1254 -179.867 -0.2051 -0.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 405.18989999999974 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235665 0.000000 5.433015 6.310408 0.000000 11.614794 13.351221 7.711983 0.000000 13.374148 14.603884 8.905996 2.777091 0.000000 6.566464 6.871798 1.497696 8.155464 8.946026 0.000000 8.167840 8.625581 4.532504 6.154170 6.461907 4.796225 0.000000 8.022311 8.990884 4.131857 4.910730 5.689095 4.619709 1.479789 0.000000 9.420404 10.485542 5.242084 3.669390 4.169264 5.549249 2.525190 1.520016 0.000000 9.252090 9.400476 5.083653 6.444223 6.170625 4.909433 1.468186 2.442145 2.854104 0.000000 7.260627 8.287583 2.734979 5.373049 6.374299 3.239228 2.460470 1.537331 2.510621 3.117267 0.000000 10.563251 10.894406 6.220037 5.668108 4.891582 6.029084 2.510749 2.962609 2.532694 1.530397 3.882991 0.000000 10.536900 11.300993 6.122533 4.163259 3.665964 6.130386 2.892378 2.548279 1.406511 2.531353 3.498318 1.505876 0.000000 5.905948 6.774397 1.818979 6.775698 7.860435 2.672722 2.832377 2.508782 3.851693 3.682864 1.514395 4.842710 4.781733 0.000000 9.759723 11.200318 5.757510 2.381088 3.661729 6.226659 3.804602 2.530437 1.404178 4.253511 3.175975 3.812389 2.423679 4.564308 0.000000 8.612499 9.057726 5.747562 6.568247 6.820113 6.154384 1.463255 2.440537 3.218847 2.431805 3.725478 3.056076 3.481844 3.958557 4.355435 0.000000 11.803533 12.670427 7.279570 3.660413 2.380612 7.228866 4.286663 3.830975 2.428810 3.824312 4.675069 2.511941 1.402355 6.060476 2.785303 4.731360 0.000000 11.112586 12.574548 6.970156 1.362083 2.392241 7.303190 4.944925 3.819121 2.432193 5.123520 4.436547 4.306108 2.801232 5.886524 1.394659 5.405554 2.412297 0.000000 12.062824 13.253426 7.648295 2.391541 1.362369 7.750584 5.138303 4.326742 2.806973 4.951550 5.056051 3.799090 2.427953 6.526404 2.413121 5.561405 1.394051 1.391927 0.000000 3.979416 4.506718 1.803838 9.230921 10.463281 2.650289 5.277573 5.212452 6.551639 5.973341 4.104259 7.315887 7.429251 2.711452 7.166481 6.240776 8.697769 8.468778 9.157355 0.000000 2.680962 4.026570 2.768343 9.624062 11.141937 3.908451 6.041567 5.845336 7.210233 6.956029 4.847822 8.257731 8.242511 3.473090 7.659518 6.815200 9.499533 8.994337 9.832281 1.389528 0.000000 4.517986 3.986934 2.767368 10.184519 11.140545 2.957534 5.577005 5.847500 7.207774 6.065940 4.863475 7.515116 7.890583 3.472210 8.015384 6.502514 9.200105 9.300020 9.832562 1.389438 2.416140 0.000000 10.803664 12.813332 7.359221 1.426225 4.201562 8.024575 6.388066 5.002129 4.100906 6.944495 5.286921 6.439624 4.969005 6.531012 2.697541 6.803925 4.789161 2.378357 3.672035 8.794630 9.001858 9.881666 0.000000 13.936367 15.150324 9.185431 3.399074 1.426589 9.074199 7.279707 6.465232 4.987674 6.844077 6.872148 5.619690 4.470728 8.382532 4.468412 7.845646 3.223328 3.231696 2.378745 10.851371 11.597048 11.521940 4.746888 0.000000 1.728793 2.739151 4.069013 10.904271 12.403390 5.034685 6.966171 6.953614 8.384928 7.897238 6.092608 9.275419 9.381223 4.643899 8.895372 7.575910 10.683526 10.255140 11.075254 2.406594 1.394869 2.789943 10.263799 12.910452 0.000000 4.026348 2.680350 4.068299 11.401990 12.402203 4.338094 6.567430 6.955483 8.382869 7.125820 6.105093 8.621034 9.073654 4.643247 9.203606 7.295993 10.418267 10.524303 11.075565 2.406416 2.789675 1.394922 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4.987742 4.242109 7.043880 5.067862 6.688079 5.232893 6.256344 2.879318 6.966093 5.159511 2.792404 4.142168 9.054890 9.601425 9.860424 1.107869 4.741900 10.880275 11.109138 11.571285 4.804019 8.119192 7.048185 4.182539 5.515413 7.257541 7.260574 6.970318 6.195303 2.334794 6.691369 6.903832 8.054261 6.158656 9.205967 9.620611 1.810056 1.804648 0.000000 15.658509 16.092048 10.464952 3.850165 2.056478 9.720502 8.484244 7.659048 6.140679 8.145818 8.122465 6.842360 5.669435 9.647964 5.476180 8.900689 4.334453 4.110300 3.339009 12.029718 13.069696 12.254105 5.179427 1.100791 14.256984 13.517898 14.462015 8.113921 9.019077 8.270328 7.789608 7.845107 7.117121 6.750104 10.064304 10.182327 6.228154 8.165682 9.469415 9.675871 4.286874 13.074949 11.541488 5.897170 5.204276 5.710256 0.000000 14.275716 14.769048 8.914577 3.445468 2.132866 8.160817 7.493514 6.592620 5.166608 7.102068 6.781113 5.972537 4.784821 8.293900 4.582627 8.173566 3.639194 3.412854 2.759173 10.561586 11.621966 10.828481 4.731169 1.107602 12.852002 12.143603 13.088453 7.168696 8.044525 7.027604 6.416133 6.395609 6.504810 5.816996 8.805721 8.849477 5.334300 7.625578 8.758970 8.968043 3.777656 11.617173 10.114975 5.562811 4.994401 4.931254 1.806673 0.000000 14.556857 15.312389 9.489854 2.267745 2.137402 9.001840 7.750772 6.689501 5.250494 7.682942 7.054134 6.600571 5.198916 8.557609 4.275515 8.226736 4.121914 2.918195 2.799411 11.115700 12.033521 11.525155 3.465040 1.102127 13.274805 12.818887 13.634403 6.998829 8.671815 7.762549 6.542702 6.949094 7.004050 6.726811 9.084716 8.943466 4.815390 7.586695 8.630450 9.135243 4.526429 11.915381 10.934689 4.305819 3.477553 3.948560 1.811923 1.810314 0.000000 4.985806 2.883031 5.005542 12.082411 12.110433 4.883527 6.210252 7.204184 8.408460 5.996953 6.772810 7.435425 8.480573 5.747848 9.647660 6.871302 9.774232 10.807607 10.861084 3.421244 3.932305 2.183573 12.317042 12.965507 3.436748 1.093873 2.168335 7.684298 5.416567 5.607724 7.735990 6.561011 7.846611 7.555467 5.048750 6.329176 9.807156 7.874698 7.142709 6.354286 10.070583 5.026939 2.564484 12.105615 13.405598 11.836816 13.863129 12.531734 13.291097 0.000000 0.3755163 0.0509995 0.0491852 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= 300 301 302 302 302 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 24310 NPrTT= 119949 LenC2= 18454 LenP2D= 54814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.26D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 296 297 300 301 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2372.11143720707 -2371.35096226836 0.760474938710 -2372.21329329080 -0.862331022445 -2372.58671283926 -0.373419548463 -2372.67234518740 -0.085632348135 -2372.71161222463 -0.039267037233 -2372.71803344503 -0.006421220396 -2372.71903615487 -0.001002709841 -2372.71911190887 -0.000075753997 -2372.71912239776 -0.000010488891 -2372.71927815663 -0.000155758877 -2372.71928837191 -0.000010215280 -2372.71928346912 0.000004902793 -2372.71928960995 -0.000006140826 -2372.71928980559 -0.000000195646 -2372.71928980901 -0.000000003415 -2372.71928980956 -0.000000000556 -2372.71928980949 0.000000000069 -2372.71928980952 -0.000000000027 -2372.71928981 19 2.366267899170e+03 -1.130539713463e+04 3.708916789155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47641759e-01 -1.93553896e-01 8.16336426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 16 8 8 8 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 -0.018854125 -0.026012296 0.022865506 -0.035172252 0.006224773 0.014786258 -0.010482567 -0.120919071 0.071570798 0.034540840 -0.012202647 -0.006549078 0.034195348 0.001627282 0.019282989 0.022156955 0.096813004 -0.117632741 -0.002687906 0.000841965 0.004900916 -0.001697072 -0.000824200 -0.003822373 0.002755930 0.003135048 -0.000610930 -0.002730898 0.003246124 -0.010002709 -0.000971880 -0.002862359 -0.006461091 0.002016514 0.002614885 -0.000886453 -0.004916468 0.006492655 0.001605594 0.010142945 0.012892940 0.022965277 -0.016803393 0.014342170 0.001573177 -0.005499737 0.001016597 0.005617474 -0.005108783 0.000265662 0.000415928 -0.027452821 -0.010413209 0.007974163 -0.003764372 0.014152429 -0.005780690 -0.016366201 0.004758733 0.014277905 0.006313176 -0.005756021 -0.001095884 0.000305455 0.012040983 -0.006997718 0.004158357 -0.019605176 0.002791157 0.004715777 -0.005205781 -0.012934237 0.011748343 0.007921137 -0.009957630 0.003363807 0.006603310 -0.005585102 0.013444119 0.002085770 -0.008075507 -0.003159234 -0.000869434 0.006451982 -0.003689524 0.003771185 0.004514224 -0.002505107 -0.004429121 -0.005446937 0.003554980 -0.005849543 0.000921355 0.001386299 0.004347685 -0.004107797 0.002816930 0.006136326 0.004617555 0.003241214 0.005167271 -0.003849810 0.001631003 0.006245199 0.001721054 -0.003959094 -0.003193428 0.004525590 0.000395352 -0.006568747 0.001714013 0.011790001 0.000437365 0.005888395 -0.002538572 -0.005025076 0.003314080 -0.001400519 0.006249840 -0.001486470 0.004931732 0.002711786 -0.001582785 0.000681821 -0.005736605 0.001827405 0.006195510 0.000789591 -0.005903496 -0.007386824 0.002180652 0.005339609 0.006302257 -0.001802787 -0.000964416 -0.009397392 0.000696996 -0.002213706 0.005248264 0.000091243 0.002453498 -0.003386812 0.005627254 -0.008054920 -0.003529300 -0.007222597 -0.004918725 -0.004572080 0.002970240 0.001005297 0.120919071 0.019289714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2372.77807218724 -2372.77809310830 -0.000020921058 -2372.77809118914 0.000001919159 -2372.77809359007 -0.000002400925 -2372.77809362344 -0.000000033370 -2372.77809364538 -0.000000021944 -2372.77809364915 -0.000000003765 -2372.77809364939 -0.000000000238 -2372.77809364935 0.000000000031 -2372.77809365 9 2.363912036275e+03 -1.125634259403e+04 3.686321128957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-100.721306 -88.193338 -18.797144 -18.772437 -18.735747 -13.991466 -9.996459 -9.993790 -9.963616 -9.959597 -9.956852 -9.954647 -9.951765 -9.944729 -9.939272 -9.935866 -9.933035 -9.930380 -9.912749 -9.911971 -9.908229 -9.907889 -9.905538 -9.904602 -9.896194 -9.894822 -9.202177 -9.200221 -7.790063 -7.028336 -7.026376 -7.014116 -7.013510 -7.012188 -7.011526 -5.810751 -5.808662 -5.802772 -0.973741 -0.942966 -0.885264 -0.848180 -0.846762 -0.793369 -0.785438 -0.774515 -0.732851 -0.711502 -0.705418 -0.697597 -0.686460 -0.668374 -0.654048 -0.637783 -0.622989 -0.608552 -0.587476 -0.575346 -0.558734 -0.547985 -0.543911 -0.530086 -0.487328 -0.482991 -0.473897 -0.459836 -0.458124 -0.439873 -0.434528 -0.430170 -0.422033 -0.418580 -0.417227 -0.410959 -0.406810 -0.397382 -0.394577 -0.394208 -0.389455 -0.383804 -0.382096 -0.374114 -0.369192 -0.361237 -0.355834 -0.354800 -0.350026 -0.342615 -0.334993 -0.331059 -0.327400 -0.318706 -0.315459 -0.312943 -0.308577 -0.302298 -0.297215 -0.295622 -0.294537 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-0.17042 0.80301 -0.02920 -1.00284 -0.13263 0.08252 -0.06056 0.38117 -0.09248 -0.04989 0.03080 0.40002 0.25345 -0.30847 0.10521 0.56375 0.59745 -1.25543 0.12363 0.34144 0.62859 -0.65299 -0.30028 1.31222 0.61788 -1.66572 1.02112 1.44521 0.39917 -0.57048 -0.22162 2.35744 1.11163 -0.59243 0.82110 -0.71153 0.46640 0.01084 0.03626 0.05432 0.08126 -0.06880 0.03555 -0.00458 0.00410 0.03634 -0.06193 0.08398 -0.05750 -0.22591 0.15706 -0.06415 -0.00211 0.01349 0.00120 0.00454 -0.00281 -0.15226 0.05039 -0.01381 -0.03275 -0.04294 -0.00397 0.01181 0.02362 0.01322 -0.01043 -0.00704 0.01172 0.09003 -0.00021 0.00963 0.01039 0.00120 0.00055 -0.01199 -0.04795 0.03039 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22400 0.97486 1.00989 1.09357 0.92244 1.79367 1.79655 1.79705 0.22797 0.22768 0.22801 0.80832 0.84614 0.84805 0.77985 0.82442 0.86039 0.74384 1.22400 0.97481 1.01000 1.09320 0.92152 1.78858 1.79846 1.80024 0.22841 0.22750 0.22772 0.74314 0.87089 0.88921 0.68520 0.85511 0.91686 0.74118 1.22712 0.98088 1.00352 1.12585 0.83435 1.79360 1.80076 1.79592 0.21066 0.20935 0.21070 0.64679 0.73959 0.67254 0.38861 0.50569 0.47043 1.13232 0.85937 0.94255 0.90630 1.16776 1.00497 1.25900 0.38061 0.19357 0.43346 1.13232 0.85942 0.94182 0.90748 1.03234 1.20225 1.19409 0.24766 0.38902 0.38062 1.13285 0.85900 0.97394 1.02489 1.12877 0.98404 1.14201 0.48314 0.39174 0.49827 1.15939 0.83091 0.82684 0.75974 1.20990 0.90539 0.89562 0.41882 0.07649 0.03180 1.17437 0.81394 0.72332 0.67156 0.85522 0.82169 0.91080 0.06994 0.03986 0.14251 1.17435 0.81375 0.74695 0.44690 0.88996 0.90150 0.80282 -0.12461 -0.18235 0.14872 1.17431 0.81415 0.72629 0.66482 0.88346 0.87806 0.87164 0.12209 0.17968 0.17371 1.17428 0.81410 0.72161 0.65266 0.83658 0.91700 0.91471 0.03486 0.20616 0.16990 1.17423 0.81418 0.72001 0.65756 0.87345 0.88459 0.92441 0.09383 0.17838 0.23944 1.17436 0.81385 0.74793 0.43655 0.90156 0.89098 0.79821 -0.13345 -0.11779 0.15049 1.17443 0.81402 0.72556 0.77977 0.85842 0.96334 0.78313 0.13378 0.28287 0.14093 1.17427 0.81397 0.73935 0.57054 0.89591 0.92150 0.83394 0.14902 0.19823 0.28771 1.17429 0.81432 0.73351 0.68957 0.93847 0.92434 0.81389 0.22118 0.21916 0.11046 1.17434 0.81395 0.74658 0.58068 0.90839 0.91505 0.80839 0.11178 0.22269 0.24525 1.17441 0.81390 0.76692 0.33668 0.87469 0.81878 0.84992 0.03503 -0.04816 0.16257 1.17440 0.81395 0.76353 0.35717 0.77471 0.92855 0.84216 -0.03171 0.00868 0.18446 1.17447 0.81392 0.74639 0.58535 0.83505 0.90754 0.81845 0.06390 0.03230 0.16658 1.17435 0.81407 0.75111 0.51981 0.86135 0.94720 0.81644 -0.02206 0.22532 0.14599 1.17438 0.81407 0.75538 0.54078 0.89636 0.90592 0.81289 0.08643 0.01630 0.21142 1.17435 0.81430 0.74813 0.68629 0.95779 0.76576 0.91038 0.21163 0.10367 0.16225 1.17437 0.81432 0.74810 0.68864 0.90928 0.87377 0.84399 0.18182 0.15197 0.13608 1.17446 0.81395 0.74417 0.65679 0.84162 0.87697 0.82527 0.05853 -0.12041 0.17684 1.17440 0.81407 0.75624 0.51758 0.86764 0.94251 0.79936 0.00182 0.17092 0.14138 1.17446 0.81396 0.74435 0.66822 0.80735 0.88868 0.84850 0.05465 -0.08614 0.17922 0.51735 0.26975 0.51628 0.26943 0.51262 0.21140 0.51437 0.25208 0.50260 0.21713 0.51256 0.25794 0.51095 0.26097 0.49858 0.16935 0.51026 0.24284 0.51619 0.24084 0.51125 0.27508 0.51361 0.26819 0.51315 0.26202 0.51183 0.22907 0.50882 0.21985 0.49957 0.19212 0.51151 0.26372 0.51303 0.24289 0.51211 0.26982 0.51444 0.25705 0.51275 0.27671 0.50933 0.23431 0.50942 0.22416 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 Cl Cl S O O O 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 -0.006678 0.001301 0.642480 -0.279908 -0.287015 -0.618653 -0.114888 -0.223212 0.382023 -0.488209 -0.441845 -0.560075 0.337307 -0.656269 -0.584448 -0.639189 -0.527097 0.215280 0.184102 -0.143937 -0.233597 -0.213915 -0.534548 -0.522334 -0.048194 -0.185918 -0.093264 0.212897 0.214287 0.275985 0.233546 0.280278 0.229503 0.228073 0.332074 0.246905 0.242973 0.213667 0.218194 0.224831 0.259102 0.271328 0.308312 0.224763 0.244078 0.218071 0.228503 0.210547 0.256359 0.266426 0.00000 5.07120302e-01 -1.22287880e+00 8.28555552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2890 -3.1082 2.1060 3.9696 -205.7657 -159.3870 -187.1602 -12.4450 -2.0251 -3.2399 -21.6614 24.7173 -3.0559 -12.4450 -2.0251 -3.2399 480.3914 -81.6604 37.6898 134.5549 -106.0641 -75.4159 155.5001 -28.7855 9.6672 -6.4644 -25013.7537 -2302.9390 -1540.3464 204.4812 195.4413 519.4165 -58.5680 302.8802 10.1331 -4007.8912 -4082.2331 -642.7288 -90.2446 204.0297 214.9988 0 -2372.7780936 7.825E-9 1.649E-5 -16.1047525,18.3767428,-2.2719903,-9.2525732,-1.5056458,-2.4088143 C01 [X(C20H23Cl2N1O3S1)] 0.5071203 -1.2228788 0.8285556 @ -0.000017602 -0.000022456 0.000008665 -0.000020682 0.000009659 0.000005033 0.000045998 0.000036178 -0.000072746 0.000019254 -0.000002372 0.000007854 0.000008716 -0.000025803 -0.000029875 -0.000024404 -0.000041102 0.000027054 0.000006190 -0.000016929 0.000010554 0.000006149 0.000037059 0.000027229 0.000001570 -0.000000058 -0.000000210 0.000009661 0.000014800 -0.000008327 -0.000031398 -0.000031638 -0.000036044 -0.000009627 -0.000003220 0.000003225 -0.000010853 -0.000003739 0.000003151 0.000026555 0.000012508 0.000017892 0.000016644 -0.000016294 0.000000487 0.000000376 -0.000000647 0.000000298 0.000019974 0.000003245 -0.000000151 -0.000028352 0.000029329 -0.000011365 -0.000004652 -0.000003426 0.000012380 -0.000035415 0.000013091 0.000018166 -0.000010260 -0.000019438 0.000013400 0.000011860 -0.000018609 -0.000012885 -0.000017912 -0.000013851 0.000007625 -0.000021313 0.000038757 0.000041760 0.000029099 0.000035725 -0.000031315 -0.000023618 0.000016694 0.000011890 0.000030605 -0.000034856 -0.000014039 -0.000002205 -0.000005747 -0.000003916 -0.000001094 -0.000001998 0.000000873 -0.000001031 0.000007878 0.000005548 0.000001249 0.000004193 0.000001122 0.000000916 -0.000002334 0.000007412 -0.000005464 0.000000499 0.000005670 0.000001032 0.000002807 0.000005768 0.000000231 -0.000003606 -0.000003619 0.000001609 -0.000004472 -0.000002523 -0.000002393 0.000004661 -0.000000010 -0.000004759 -0.000004618 -0.000000202 -0.000004552 -0.000003556 0.000000285 -0.000002231 -0.000003011 0.000002740 -0.000005007 0.000001587 0.000005014 0.000001156 0.000001391 -0.000009528 0.000008272 0.000002052 0.000003712 0.000005685 0.000001249 -0.000003073 0.000002019 -0.000001066 -0.000002004 0.000007480 0.000004270 -0.000002236 0.000007070 0.000000596 -0.000001522 0.000006570 0.000006230 -0.000001293 0.000006625 0.000005283 -0.000002762 0.000002261 -0.000004894 -0.000005164 405.18989999999974 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000031145 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H23Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.18989999999974 0 1 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1992.inp" -scrdir="/scratch/" chk=000031145-Freq.chk nprocshared=8 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 000031145 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 35 35 32 16 16 16 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000059 0.087370 0.023528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2833.3313371599 340 776 340 112 112 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.18989999999974 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287152 0.000000 5.654817 6.497847 0.000000 12.844701 13.822555 8.218683 0.000000 13.928553 14.275880 8.956903 2.848455 0.000000 6.882516 7.017173 1.680003 8.041194 8.243699 0.000000 7.867125 7.962754 4.340798 6.261858 6.522325 4.106101 0.000000 8.239299 8.836273 4.189289 5.048338 5.786833 4.177696 1.486367 0.000000 9.744422 10.250066 5.276393 3.782386 4.249944 4.953540 2.526338 1.537196 0.000000 8.528956 8.190557 4.524576 6.585576 6.249688 3.722935 1.489390 2.459540 2.885618 0.000000 7.541058 8.389965 2.854704 5.550269 6.459390 3.064478 2.508130 1.567601 2.534738 3.099633 0.000000 10.056299 9.716789 5.740509 5.787631 4.942329 4.793041 2.533742 3.002017 2.569612 1.552107 3.874262 0.000000 10.502555 10.603083 5.891411 4.264013 3.722765 5.168878 2.894033 2.569436 1.418718 2.556836 3.490403 1.526362 0.000000 6.017121 7.042601 1.979238 6.964175 7.963545 2.864453 2.920209 2.555597 3.896630 3.680139 1.525763 4.859643 4.800834 0.000000 10.524630 11.353321 6.040579 2.494135 3.765242 5.909360 3.812333 2.554333 1.417381 4.299281 3.231246 3.863101 2.452197 4.629364 0.000000 8.407879 8.386496 5.675908 6.634114 6.859722 5.534812 1.480506 2.477192 3.223634 2.486478 3.809871 3.106502 3.493684 4.104648 4.348449 0.000000 11.878048 11.980932 7.063637 3.703822 2.399090 6.250626 4.302679 3.856411 2.436239 3.869595 4.659101 2.549920 1.416600 6.072768 2.795937 4.756130 0.000000 11.903821 12.652806 7.206220 1.408743 2.504884 6.893828 4.977059 3.865336 2.468049 5.199436 4.491450 4.382923 2.857729 5.954661 1.411117 5.418430 2.443999 0.000000 12.534688 12.942341 7.658392 2.415431 1.406842 7.035898 5.179168 4.383135 2.846909 5.022861 5.087150 3.860983 2.474289 6.579985 2.449043 5.597656 1.407323 1.430632 0.000000 4.080114 4.595774 1.904364 9.730527 10.381241 2.812532 4.803335 5.133642 6.450127 5.053094 4.183038 6.513750 6.986371 2.890618 7.387421 5.870109 8.289995 8.642393 9.044921 0.000000 2.776569 4.124889 2.890677 10.488709 11.406636 4.138242 5.673985 5.926308 7.345544 6.176632 5.014282 7.659472 8.043743 3.540225 8.167410 6.562775 9.373297 9.489963 10.038273 1.405173 0.000000 4.641698 4.097642 2.822442 10.275488 10.566036 2.934360 4.871229 5.538619 6.768807 4.802858 4.817974 6.280819 7.040606 3.753010 7.885573 5.862846 8.340078 9.074263 9.273637 1.404060 2.465013 0.000000 12.496116 13.798212 8.223857 1.463437 4.309219 8.342958 6.584638 5.235012 4.297745 7.180939 5.614344 6.643756 5.146267 6.863622 2.881929 6.927400 4.895315 2.453910 3.748484 9.712836 10.295802 10.429400 0.000000 14.607761 15.131973 9.427497 2.937492 1.477748 8.754242 7.567366 6.662385 5.166087 7.300797 7.066939 6.094372 4.822984 8.592042 4.452823 8.062447 3.584740 3.111245 2.466909 11.012409 12.024921 11.293656 4.301307 0.000000 1.810847 2.811647 4.194436 11.702579 12.528218 5.216525 6.475371 6.953761 8.413996 6.948030 6.224863 8.485009 9.033009 4.749830 9.320701 7.170899 10.401628 10.659817 11.155096 2.417110 1.411882 2.831026 11.525249 13.230111 0.000000 4.131131 2.776670 4.149772 11.513800 11.773062 4.330917 5.791237 6.630161 7.919762 5.770411 6.070360 7.273536 8.158934 4.911789 9.077357 6.542542 9.487478 10.294540 10.477109 2.420359 2.838586 1.410901 11.645047 12.573404 2.451961 0.000000 2.817505 1.808958 4.689891 12.171364 12.694234 5.292481 6.524942 7.261507 8.667741 6.770052 6.675033 8.312399 9.082548 5.321256 9.729151 7.159748 10.451337 11.023678 11.352576 2.787041 2.449399 2.443713 12.146375 13.480045 1.413413 1.412118 0.000000 8.132174 9.000656 4.696772 5.097984 6.248082 5.007439 2.096251 1.109504 2.167153 3.387364 2.179930 3.918044 3.379759 2.807764 2.724497 2.541554 4.550485 4.103007 4.863970 5.498191 6.055729 6.049800 5.018680 7.115833 7.042999 7.039917 7.482974 0.000000 8.415045 7.678757 4.985169 7.615772 7.115711 4.136000 2.113871 3.402225 3.931108 1.105714 4.024861 2.195483 3.493899 4.303295 5.347791 2.678932 4.718216 6.223560 5.957584 5.130293 6.241312 4.609125 8.224181 8.231817 6.807596 5.362397 6.421926 4.195582 0.000000 8.179281 7.916487 3.691840 6.768199 6.506485 2.681449 2.112446 2.693901 3.184058 1.105722 2.725510 2.197916 2.967861 3.261231 4.507096 3.411400 4.201310 5.414430 5.282126 4.411924 5.651887 4.192437 7.334712 7.383712 6.525897 5.321472 6.384327 3.726314 1.776055 0.000000 8.056789 9.222687 3.364209 4.977326 6.278996 3.759895 3.453590 2.194475 2.747650 4.077724 1.104693 4.604739 3.886797 2.193371 2.928463 4.616858 4.832013 4.130127 4.954515 4.893795 5.583910 5.697804 4.867236 6.700555 6.878028 6.971636 7.480677 2.502988 5.063827 3.708743 0.000000 7.930794 8.484556 2.713769 5.764820 6.257398 2.341989 2.794982 2.183289 2.735636 2.810311 1.108890 3.500803 3.282582 2.155866 3.574237 4.236923 4.375309 4.622913 4.954206 4.192914 5.254784 4.620888 6.053976 6.820427 6.457189 5.957014 6.752358 3.085157 3.743646 2.120456 1.781763 0.000000 10.558896 10.059320 6.649378 6.185347 5.168744 5.761694 2.943433 3.621770 3.190542 2.191873 4.742051 1.109642 2.156479 5.631185 4.398954 2.971303 2.917752 4.824908 4.216764 7.236147 8.320247 6.919436 7.067549 6.472744 9.031928 7.769863 8.782600 4.345074 2.431749 3.091635 5.478469 4.511500 0.000000 10.565692 10.039540 6.013492 6.262315 5.025785 4.804577 3.463407 3.898034 3.377832 2.186858 4.479947 1.107053 2.172552 5.467319 4.564823 4.148464 2.759245 4.885430 4.132754 6.836157 8.086648 6.475934 7.246604 6.078645 8.908984 7.487414 8.642550 4.896369 2.618432 2.438930 5.182251 3.855448 1.772254 0.000000 5.700119 6.363671 2.495497 7.473068 8.260261 3.114830 2.386863 2.597323 4.073507 3.227835 2.167740 4.595535 4.820129 1.103364 5.024195 3.422656 6.191700 6.363690 6.867153 2.710553 3.382509 3.289229 7.454062 9.045573 4.356546 4.287763 4.734912 2.832328 3.624409 3.007423 3.065943 2.684924 5.221427 5.264041 0.000000 5.681074 7.210040 2.497086 7.201204 8.546864 3.762470 3.737876 3.189152 4.516459 4.692048 2.239826 5.816731 5.601965 1.102846 4.996767 4.716022 6.823822 6.352557 7.165321 3.246249 3.466465 4.358572 6.873308 9.103571 4.701100 5.391237 5.529306 3.081251 5.307934 4.348790 2.460374 3.056909 6.540098 6.486559 1.834413 0.000000 10.145930 11.276342 5.954964 2.760015 4.670401 6.126533 4.137851 2.729007 2.168228 4.901602 3.202517 4.734646 3.437305 4.424075 1.096385 4.642670 3.892182 2.175343 3.446074 7.292975 7.909003 7.964152 2.549555 5.192018 9.088799 9.137856 9.643947 2.528390 5.934039 5.055047 2.655180 3.811863 5.268604 5.498700 4.925887 4.549521 0.000000 9.508510 9.477999 6.511695 6.069708 6.110242 6.246344 2.191479 2.819007 3.018859 2.878454 4.329550 2.905054 3.093351 4.919725 4.020205 1.115406 4.147411 4.880440 4.944467 6.883087 7.621146 6.867914 6.486126 7.398190 8.273438 7.591386 8.257894 2.877035 3.169990 3.895936 4.997846 4.699856 2.514708 3.979934 4.382399 5.521254 4.456972 0.000000 8.009292 8.299561 5.817782 6.826518 7.448387 5.987402 2.122318 2.730501 3.683224 3.427425 3.982945 4.125915 4.275843 4.059252 4.572734 1.105486 5.510653 5.746352 6.160365 5.917758 6.387634 6.095751 6.892013 8.596615 6.966085 6.703553 7.110451 2.335774 3.650362 4.211007 4.668331 4.650983 4.033123 5.187026 3.390924 4.424597 4.613880 1.794075 0.000000 8.313291 7.895782 6.028570 7.652546 7.631522 5.780930 2.116373 3.420161 4.176687 2.685509 4.584119 3.433098 4.200997 4.671913 5.385034 1.105010 5.438450 6.397691 6.427333 5.925919 6.627047 5.685494 8.009577 8.885275 7.043814 6.174117 6.833855 3.578447 2.402041 3.640389 5.499718 4.877667 3.122517 4.338470 3.807677 5.341363 5.730482 1.797305 1.786996 0.000000 12.565610 12.422555 7.730903 4.555004 2.560333 6.730596 4.958719 4.751984 3.438306 4.257162 5.530410 2.764165 2.187673 6.891042 3.891484 5.347060 1.095936 3.422316 2.141483 8.888711 10.046314 8.788296 5.847154 3.761556 11.019084 9.893159 10.948174 5.508231 4.936088 4.598444 5.791656 5.109630 2.950570 2.621489 6.933207 7.718629 4.987773 4.696985 6.212350 5.863476 0.000000 2.887544 4.983986 3.051942 10.294272 11.468564 4.571385 6.014984 6.019098 7.425658 6.673110 5.010371 8.090079 8.280383 3.534108 8.077315 6.906698 9.573567 9.410157 10.096732 2.193837 1.094829 3.462427 9.961294 12.003906 2.172396 3.933310 3.438020 6.018436 6.883550 6.150165 5.380047 5.389768 8.787700 8.576196 3.631848 3.139578 7.684208 7.926308 6.612740 7.118420 10.331826 0.000000 5.737663 4.983202 2.872376 9.851781 9.892534 2.340043 4.567570 5.277669 6.332491 4.186873 4.598314 5.570083 6.418558 3.849347 7.512584 5.659955 7.652117 8.600995 8.656736 2.157396 3.440213 1.097365 10.149051 10.619699 3.927434 2.206596 3.456221 5.963873 3.983267 3.473315 5.527042 4.175757 6.252063 5.624095 3.433518 4.663945 7.730881 6.570244 6.082391 5.478147 8.008482 4.345326 0.000000 12.134607 13.450301 8.242646 2.130497 4.776713 8.461599 6.246830 4.961949 4.184068 7.019453 5.549833 6.569278 5.143551 6.686132 2.856481 6.392536 5.072340 2.761134 4.082436 9.574997 10.076984 10.292348 1.107393 5.050263 11.236901 11.430532 11.862789 4.546254 8.006923 7.300597 4.898436 6.143874 6.877257 7.309478 7.168217 6.636460 2.358587 5.935407 6.232468 7.480930 6.060738 9.744650 10.083374 0.000000 13.482292 14.866952 9.232004 2.048061 4.729306 9.360933 7.678077 6.335002 5.367789 8.251369 6.681515 7.645716 6.132376 7.915960 3.955097 7.980615 5.728132 3.332058 4.461947 10.755813 11.312317 11.499146 1.100074 4.474708 12.555655 12.724171 13.209934 6.097426 9.292960 8.400290 5.889335 7.097612 8.037001 8.203830 8.533709 7.878277 3.643366 7.491790 7.925895 9.059299 6.599607 10.933794 11.217722 1.804760 0.000000 11.824899 13.264596 7.492213 2.134606 4.859018 7.719739 6.429258 4.987743 4.242109 7.043880 5.067863 6.688080 5.232894 6.256344 2.879319 6.966093 5.159512 2.792404 4.142169 9.054890 9.601425 9.860424 1.107869 4.741901 10.880276 11.109139 11.571286 4.804020 8.119192 7.048185 4.182540 5.515414 7.257541 7.260574 6.970318 6.195303 2.334794 6.691369 6.903833 8.054262 6.158656 9.205968 9.620612 1.810057 1.804647 0.000000 15.658509 16.092049 10.464952 3.850165 2.056478 9.720502 8.484244 7.659048 6.140678 8.145818 8.122465 6.842360 5.669435 9.647964 5.476180 8.900688 4.334453 4.110300 3.339009 12.029718 13.069695 12.254105 5.179427 1.100790 14.256984 13.517898 14.462015 8.113921 9.019076 8.270328 7.789608 7.845107 7.117120 6.750104 10.064304 10.182327 6.228154 8.165681 9.469415 9.675871 4.286874 13.074950 11.541488 5.897170 5.204276 5.710256 0.000000 14.275715 14.769048 8.914577 3.445468 2.132866 8.160817 7.493514 6.592619 5.166607 7.102068 6.781113 5.972537 4.784820 8.293899 4.582627 8.173566 3.639194 3.412855 2.759173 10.561585 11.621966 10.828481 4.731169 1.107602 12.852002 12.143604 13.088453 7.168696 8.044524 7.027604 6.416133 6.395609 6.504809 5.816996 8.805720 8.849476 5.334300 7.625577 8.758970 8.968043 3.777656 11.617173 10.114975 5.562810 4.994402 4.931254 1.806673 0.000000 14.556857 15.312389 9.489854 2.267745 2.137402 9.001840 7.750772 6.689501 5.250493 7.682942 7.054134 6.600570 5.198915 8.557608 4.275514 8.226736 4.121914 2.918194 2.799411 11.115700 12.033521 11.525155 3.465040 1.102128 13.274805 12.818888 13.634403 6.998829 8.671815 7.762549 6.542702 6.949094 7.004049 6.726811 9.084716 8.943466 4.815390 7.586694 8.630450 9.135243 4.526429 11.915381 10.934689 4.305818 3.477554 3.948560 1.811923 1.810315 0.000000 4.985806 2.883031 5.005542 12.082410 12.110434 4.883527 6.210252 7.204183 8.408460 5.996954 6.772810 7.435425 8.480573 5.747848 9.647660 6.871301 9.774232 10.807607 10.861084 3.421243 3.932304 2.183572 12.317042 12.965507 3.436748 1.093872 2.168335 7.684298 5.416567 5.607724 7.735989 6.561010 7.846612 7.555466 5.048750 6.329176 9.807156 7.874698 7.142709 6.354285 10.070583 5.026939 2.564483 12.105614 13.405598 11.836816 13.863128 12.531733 13.291096 0.000000 C20H23Cl2NO3S 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 0 405.18989999999974 AuxInfo=1/0/N:16,24,23,22,26,12,11,10,14,17,21,15,13,20,9,27,25,8,19,18,2,1,7,6,5,4,3/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,24.1,27.3/rA:50ClClS3OOO1NCC3CCCC3CC3CC3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s8;s7;s8;s10;s9s12;s3s11;s9;s7;s13;s4s15;s5s17s18;s3;s20;s20;s4;s5;s1s21;s22;s2s25s26;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755164 0.0509995 0.0491851 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= 24310 NPrTT= 119949 LenC2= 18454 LenP2D= 54814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.26D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 296 300 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2372.16601202365 -2370.97473306228 1.191278961369 -2370.12370985135 0.851023210933 -2372.30618828105 -2.182478429706 -2372.71392661743 -0.407738336373 -2372.71292387859 0.001002738837 -2372.77210786862 -0.059183990027 -2372.77593591397 -0.003828045354 -2372.77760575568 -0.001669841710 -2372.77785551734 -0.000249761657 -2372.77797208585 -0.000116568514 -2372.77799792948 -0.000025843627 -2372.77811583231 -0.000117902828 -2372.77811375599 0.000002076318 -2372.77811646880 -0.000002712810 -2372.77811669264 -0.000000223844 -2372.77811700272 -0.000000310081 -2372.77811701664 -0.000000013917 -2372.77811701732 -0.000000000681 -2372.77811701734 -0.000000000013 -2372.77811701735 -0.000000000016 -2372.77811702 21 2.363911894739e+03 -1.125634239841e+04 3.686321049491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485945. IVT= 370770 IEndB= 370770 NGot= 2818572288 MDV= 1137912084 LenX= 1137912084 LenY= 1137796043 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= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700130134. 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= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 6.45D+02 8.70D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.96D+02 2.66D+00. 150 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.95D-01 1.32D-01. 150 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 1.52D-03 4.13D-03. 112 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 3.96D-07 4.95D-05. 13 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 3.09D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.98D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 728 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.829 18.800 262.325 42.908 -20.560 186.353 621.795 18.768 539.089 105.432 -81.512 353.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6039S Mon May 1 12:31:56 2017 -100.72327 -100.72132 -88.19334 -18.79714 -18.77243 -18.73575 -13.99147 -9.99646 -9.99379 -9.96362 -9.95959 -9.95685 -9.95465 -9.95176 -9.94473 -9.93928 -9.93587 -9.93303 -9.93038 -9.91275 -9.91197 -9.90824 -9.90789 -9.90555 -9.90460 -9.89620 -9.89482 -9.20217 -9.20023 -7.79006 -7.02833 -7.02639 -7.01411 -7.01351 -7.01219 -7.01153 -5.81075 -5.80866 -5.80277 -0.97374 -0.94297 -0.88526 -0.84818 -0.84676 -0.79337 -0.78544 -0.77452 -0.73285 -0.71150 -0.70542 -0.69760 -0.68646 -0.66837 -0.65405 -0.63778 -0.62299 -0.60855 -0.58748 -0.57535 -0.55873 -0.54799 -0.54391 -0.53009 -0.48733 -0.48300 -0.47390 -0.45984 -0.45812 -0.43987 -0.43453 -0.43017 -0.42203 -0.41858 -0.41723 -0.41096 -0.40681 -0.39738 -0.39458 -0.39421 -0.38945 -0.38380 -0.38210 -0.37412 -0.36919 -0.36124 -0.35583 -0.35480 -0.35003 -0.34262 -0.33499 -0.33106 -0.32740 -0.31871 -0.31546 -0.31295 -0.30858 -0.30230 -0.29721 -0.29562 -0.29454 -0.28817 -0.27741 -0.27570 -0.26209 -0.25204 -0.23743 -0.23318 -0.21361 -0.20411 -0.19167 -0.18004 -0.16478 -0.07717 -0.07102 -0.05883 -0.03548 -0.03194 -0.02532 -0.02282 -0.01583 0.01155 0.02829 0.06178 0.06615 0.07797 0.07928 0.08232 0.09122 0.09665 0.09888 0.10493 0.11141 0.11568 0.12180 0.12766 0.13066 0.13189 0.13435 0.14944 0.15068 0.15865 0.16024 0.16144 0.16371 0.16818 0.17076 0.17554 0.17767 0.18008 0.18689 0.18954 0.19350 0.19854 0.20378 0.20502 0.20901 0.21207 0.21468 0.22429 0.23078 0.23264 0.23547 0.24715 0.25225 0.25733 0.26020 0.26485 0.27086 0.27717 0.28270 0.28706 0.29759 0.30033 0.30844 0.31232 0.31486 0.31646 0.32053 0.32731 0.33066 0.33435 0.33802 0.34062 0.34709 0.34949 0.35502 0.35721 0.36481 0.36779 0.37680 0.37986 0.38359 0.38525 0.38946 0.40061 0.40305 0.40541 0.41313 0.41753 0.42407 0.42740 0.43116 0.44248 0.44937 0.45356 0.45806 0.46504 0.47075 0.48089 0.48456 0.49116 0.49315 0.50381 0.51296 0.51772 0.52594 0.54502 0.55498 0.56290 0.57946 0.58462 0.59091 0.59739 0.59924 0.60588 0.60931 0.62319 0.63760 0.65779 0.66619 0.67232 0.68198 0.70049 0.70571 0.70714 0.71481 0.72262 0.73052 0.75371 0.76181 0.76386 0.77233 0.77665 0.80049 0.81276 0.82246 0.83359 0.84927 0.85497 0.85738 0.86731 0.88766 0.89617 0.90749 0.90867 0.92482 0.94006 0.95216 0.95661 0.96920 0.97628 0.98252 1.00077 1.01073 1.01515 1.03243 1.03867 1.04128 1.05693 1.06273 1.06711 1.07744 1.08518 1.09506 1.10741 1.11403 1.12800 1.13273 1.13849 1.14636 1.16632 1.18059 1.18753 1.19771 1.22263 1.22628 1.24488 1.25046 1.26403 1.27885 1.30049 1.34727 1.36639 1.40245 1.42515 1.45996 1.49175 1.51770 1.55450 1.75538 1.79947 5.07802 5.13924 5.15945 5.83960 5.84245 5.87658 5.88108 5.90479 5.94129 7.48261 8.72628 8.89084 22.23604 22.31372 22.48896 22.50946 22.52392 22.53301 22.54127 22.54972 22.56879 22.60958 22.61337 22.62085 22.64747 22.66341 22.68337 22.70168 22.72056 22.74918 22.75155 22.82221 31.54662 41.45192 41.55944 41.56781 191.74086 217.61810 217.80383 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 Cl Cl S O O O 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 -0.006658 0.001320 0.642469 -0.279949 -0.287021 -0.618626 -0.114950 -0.223136 0.381767 -0.488133 -0.441960 -0.560141 0.337478 -0.656277 -0.584531 -0.639128 -0.527198 0.215571 0.184138 -0.143978 -0.233548 -0.213957 -0.534521 -0.522340 -0.048250 -0.185863 -0.093294 0.212911 0.214270 0.275985 0.233602 0.280307 0.229499 0.228064 0.332073 0.246901 0.242959 0.213658 0.218196 0.224812 0.259104 0.271312 0.308334 0.224735 0.244100 0.218057 0.228498 0.210541 0.256376 0.266420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O N C C C C C C C C C C C C C C C C C C C C -0.006658 0.001320 0.642469 -0.279949 -0.287021 -0.618626 -0.114950 -0.010226 0.381767 0.002122 0.071949 -0.102578 0.337478 -0.077303 -0.341572 0.017538 -0.268094 0.215571 0.184138 -0.143978 0.037764 0.094378 0.152372 0.173075 -0.048250 0.080557 -0.093294 0.00000 5.54454193e-01 1.23951467e+00 -7.71235275e-01 4.06829073e+02 1.88002644e+01 2.62325278e+02 4.29076940e+01 -2.05600182e+01 1.86352705e+02 -0.0012 -0.0008 0.0018 1.6446 4.3501 5.6091 7.1260 16.7333 19.4528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8163 16.6666 19.4118 34.3152 37.9766 57.0062 68.8595 80.0058 98.3219 102.4309 126.5624 138.5483 145.9540 158.4201 164.6430 178.5396 180.2914 187.5401 198.2041 216.4230 231.9930 239.0737 242.4374 249.0445 284.8362 291.4317 299.4348 315.3000 327.0223 342.1341 358.8767 380.3232 413.0149 416.9296 432.0680 440.4868 440.9466 459.1397 475.3651 495.5313 505.2271 520.5765 555.3553 581.7378 592.6443 617.6781 651.3134 658.7808 700.0199 707.2360 716.2376 733.9988 739.6955 745.5208 780.7589 802.0269 807.6463 841.8493 852.4194 871.0542 890.0100 906.1626 917.0432 956.3791 978.0576 983.1077 991.6610 991.7247 1008.2835 1029.4633 1046.5916 1054.0509 1062.0407 1089.4779 1111.4809 1111.9701 1113.7202 1115.2259 1117.3351 1125.7613 1135.6263 1151.2579 1157.4235 1171.9216 1187.1446 1203.1691 1204.4044 1209.2911 1240.7978 1253.1547 1258.7580 1277.9653 1283.5843 1292.0583 1314.5124 1345.8756 1355.1169 1357.0902 1363.6594 1369.9511 1381.5637 1390.9486 1404.5422 1429.9545 1431.9687 1432.8800 1443.0952 1452.4543 1456.6025 1461.1856 1465.8029 1466.2164 1473.9530 1482.7107 1489.2912 1492.2729 1500.4065 1565.3786 1576.9806 1577.9035 1614.0825 2898.0773 2957.5222 2962.9490 2968.7269 2972.1730 2978.8220 2993.4158 3011.9816 3016.3991 3022.5976 3045.0348 3052.9933 3057.2622 3071.6008 3079.8975 3113.0630 3121.5304 3124.4866 3126.0688 3127.2092 3141.1916 3150.5013 3168.6961 7.4051 6.7984 8.4681 5.5465 5.8108 4.7420 3.5206 2.6945 3.8542 3.7389 4.4256 6.2168 1.8361 3.6835 3.5782 4.9843 2.2232 4.9659 2.6066 1.3672 7.4455 4.0559 1.2932 4.8197 3.2014 2.7813 5.7467 3.5724 5.8931 4.3462 5.5123 2.8170 7.3437 4.3852 3.2583 5.7835 4.6226 3.0050 3.5519 4.2932 9.8472 5.0866 5.3971 4.3723 3.6769 4.7636 7.3740 4.3417 3.7934 4.1812 2.7108 3.5466 8.4543 2.5668 7.5329 2.8574 2.2904 1.3285 1.6397 1.4516 1.5956 1.7365 3.4309 3.5407 3.1342 1.3349 5.0342 4.2580 2.3333 2.1505 2.4530 2.7428 2.3407 3.7473 1.2556 1.2432 3.2144 1.5533 1.7403 1.3176 1.4961 1.4325 1.4739 1.4589 3.3149 1.9115 1.4407 1.1855 1.2827 1.3285 1.5634 2.7871 1.8783 1.2556 1.4726 1.2274 3.2673 1.6498 1.2570 11.1338 4.9088 2.8539 1.1163 1.2109 2.3450 1.1663 1.3116 1.1019 1.0626 1.0819 1.0508 1.0576 1.1083 1.0542 1.0798 1.0695 2.5796 6.7247 8.1973 8.8456 6.9741 1.0511 1.0330 1.0638 1.0739 1.0347 1.0742 1.0631 1.0554 1.0796 1.0939 1.1037 1.1017 1.1007 1.1006 1.0974 1.1101 1.0974 1.1042 1.0906 1.0913 1.0914 1.0925 1.0946 0.0001 0.0011 0.0019 0.0038 0.0049 0.0091 0.0098 0.0102 0.0220 0.0231 0.0418 0.0703 0.0230 0.0545 0.0571 0.0936 0.0426 0.1029 0.0603 0.0377 0.2361 0.1366 0.0448 0.1761 0.1530 0.1392 0.3036 0.2092 0.3713 0.2997 0.4183 0.2401 0.7381 0.4491 0.3584 0.6612 0.5296 0.3732 0.4729 0.6211 1.4809 0.8122 0.9807 0.8718 0.7609 1.0708 1.8430 1.1102 1.0952 1.2322 0.8193 1.1258 2.7254 0.8406 2.7055 1.0829 0.8802 0.5547 0.7020 0.6489 0.7447 0.8401 1.7000 1.9081 1.7665 0.7601 2.9168 2.4674 1.3976 1.3428 1.5831 1.7954 1.5555 2.6206 0.9139 0.9057 2.3491 1.1382 1.2801 0.9838 1.1368 1.1186 1.1634 1.1806 2.7525 1.6303 1.2313 1.0214 1.1635 1.2292 1.4595 2.6819 1.8233 1.2350 1.4992 1.3099 3.5350 1.7902 1.3772 12.3113 5.5204 3.2532 1.2975 1.4589 2.8331 1.4108 1.6093 1.3696 1.3283 1.3610 1.3302 1.3396 1.4187 1.3655 1.4111 1.4033 3.4215 9.7087 12.0109 12.9760 10.7051 5.2011 5.3237 5.5026 5.5766 5.3856 5.6158 5.6127 5.6412 5.7878 5.8883 6.0298 6.0501 6.0616 6.1181 6.1329 6.3387 6.3002 6.3512 6.2793 6.2879 6.3451 6.3887 6.4757 0.0345 0.0201 0.2446 0.4463 0.7501 3.5551 0.4588 7.0981 2.2724 2.9492 7.9060 6.3219 0.3067 2.7923 0.3677 0.7500 7.5923 0.8235 1.5355 0.2808 1.6547 1.7779 0.3990 7.3921 2.6234 5.3143 11.7409 8.7566 1.9889 2.0979 4.6031 2.4581 11.0813 10.3333 8.2476 7.9645 4.2772 6.5389 4.4552 8.2547 8.1843 20.9307 10.0072 4.6464 1.0477 10.7849 22.0241 2.2727 2.3836 1.9637 16.7214 26.1362 22.8432 27.9543 26.7889 1.1524 6.5028 37.6210 16.4907 16.2685 12.2168 11.3913 13.3993 26.2245 31.8546 6.7357 4.0690 72.9143 0.8467 6.9389 11.3976 11.7145 8.3923 76.8744 2.2345 10.0590 53.6153 23.3305 36.4430 27.1541 8.4487 2.3489 11.4449 14.5227 57.3700 21.5352 11.7788 23.3319 0.3316 9.0271 80.0644 141.6487 21.9693 10.5328 10.8504 38.6538 33.0077 12.1450 6.2433 1.1055 12.7290 7.7986 14.0619 1.4632 94.4943 14.4096 6.1504 15.3315 11.2189 11.4738 13.7530 9.2975 88.9651 28.2821 13.2458 2.8521 159.3327 8.2453 6.8170 7.5201 15.4227 100.4551 61.5925 34.1198 32.5610 96.4460 22.6169 16.0941 41.4825 54.6868 25.8579 45.6883 37.6364 2.8082 29.8014 40.1917 9.4218 29.6619 19.7218 13.5511 12.5765 5.3006 0.5467 3.3975 17 17 16 8 8 8 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 0.01 0.11 0.02 -0.14 0.14 0.05 0.01 -0.12 -0.04 -0.02 0.09 0.00 0.06 0.13 0.04 -0.05 -0.15 -0.05 0.09 -0.13 -0.02 0.04 -0.10 -0.03 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