Gaussian 09 GINC-KIMIK2030 CBGUSER 000244908 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 415.1862999999997 0 1 AuxInfo=1/0/N:30,27,29,20,22,24,23,21,15,25,26,12,13,17,14,28,16,18,19,10,7,6,9,8,11,1,2,5,4,3/E:(10,11)(12,13)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1/rA:52ClClO1NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4;s3s8s9;s4;s4;s8;s6;;s10s16;s16;s5s14;s7;s10;s9;s15s19;s18s21;s1s12;s2s13;s20;s5s18;s22s27;s16;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12958.inp" -scrdir="/scratch/" chk=000244908.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244908 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 29 30 30 30 25 26 11 10 12 13 19 28 7 8 15 9 20 11 14 11 22 17 21 25 31 32 26 33 34 19 35 23 36 17 18 30 37 24 28 23 27 38 24 39 29 40 41 42 43 44 45 46 29 47 48 49 50 51 52 1.7919 1.7914 1.2032 1.397 1.4801 1.4797 1.4257 1.3015 1.4771 1.4285 1.3844 1.4309 1.3826 1.5109 1.3761 1.5032 1.3797 1.4178 1.4199 1.5299 1.1184 1.1178 1.5301 1.1183 1.1179 1.4236 1.0895 1.4068 1.0882 1.3955 1.416 1.4965 1.0856 1.4102 1.4672 1.4031 1.4123 1.0867 1.3862 1.0851 1.4124 1.0905 1.0915 1.0967 1.1087 1.1062 1.1086 1.106 1.3912 1.0906 1.1045 1.0889 1.1001 1.0984 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 10 12 19 7 7 8 6 6 9 6 6 11 7 7 11 4 4 17 3 3 8 4 4 4 25 25 31 4 4 4 26 26 33 8 8 19 6 6 23 17 17 18 10 10 16 16 16 24 5 5 14 7 7 27 10 10 24 9 9 29 15 15 19 18 18 21 1 1 1 12 12 43 2 2 2 13 13 45 20 20 29 5 5 18 22 22 27 16 16 16 50 50 51 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 12 13 13 28 8 15 15 9 20 20 11 14 14 11 22 22 17 21 21 8 9 9 25 31 32 31 32 32 26 33 34 33 34 34 19 35 35 23 36 36 18 30 30 16 37 37 24 28 28 14 23 23 27 38 38 24 39 39 29 40 40 19 41 41 21 42 42 12 43 44 43 44 44 13 45 46 45 46 46 29 47 47 18 48 48 27 49 49 50 51 52 51 52 52 121.7011 121.8329 116.4659 121.8792 108.5175 131.1284 120.3536 108.4769 131.0466 120.4765 109.1484 121.6478 129.2037 109.2912 121.1338 129.575 120.6433 120.6141 118.7426 127.4753 127.958 104.5655 111.9201 109.7075 109.5183 109.4282 110.6481 105.412 111.8954 109.7106 109.531 109.4303 110.6497 105.419 117.8148 121.1698 121.0075 118.6879 121.2423 120.0695 120.2543 118.6087 121.1365 120.8825 120.1823 118.9319 118.4476 121.4337 120.1187 121.8067 117.3325 120.678 118.1799 121.4711 120.349 119.81 120.9746 119.2132 118.2354 120.9921 120.7725 120.8163 119.7964 119.3863 121.8618 118.7761 119.3621 109.9862 107.3527 107.2383 112.176 111.4401 108.44 110.0053 107.3506 107.2191 112.1355 111.4493 108.474 121.2817 118.878 119.8403 120.3035 124.2085 115.4865 120.6926 119.1959 120.1115 111.3722 112.8188 111.5294 106.5306 107.7094 106.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 28 28 19 19 8 8 15 15 7 7 15 15 7 7 8 8 6 6 20 20 6 6 9 9 6 6 14 14 6 6 11 11 7 7 22 22 7 7 11 11 4 4 21 21 4 4 17 17 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 8 8 35 35 6 6 36 36 18 18 30 30 17 17 30 30 17 17 17 18 18 18 16 16 28 28 16 16 24 24 5 5 14 14 7 7 38 38 10 10 39 39 9 9 40 40 20 20 47 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 19 19 28 28 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 20 20 20 20 11 11 11 11 14 14 14 14 11 11 11 11 22 22 22 22 17 17 17 17 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 19 19 19 19 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 30 30 24 24 24 24 28 28 28 28 23 23 23 23 27 27 27 27 24 24 24 24 29 29 29 29 29 29 29 29 17 21 17 21 25 31 32 25 31 32 26 33 34 26 33 34 14 23 18 48 9 20 9 20 11 14 11 14 23 36 23 36 11 22 11 22 27 38 27 38 3 9 3 9 19 35 19 35 3 8 3 8 29 40 29 40 16 37 16 37 24 39 24 39 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 5 23 5 23 19 41 19 41 10 37 10 37 24 28 24 28 50 51 52 50 51 52 21 42 21 42 5 48 5 48 15 41 15 41 29 47 29 47 18 42 18 42 27 49 27 49 22 49 22 49 179.4298 -0.5561 -0.4427 179.5714 -83.015 38.6529 153.8971 96.864 -141.4681 -26.224 -83.5641 38.0922 153.3538 96.5571 -141.7866 -26.525 51.0654 -133.819 -178.236 2.2245 -0.0435 179.8939 -179.7843 0.1532 0.1666 -179.9222 179.9403 -0.1486 179.7908 -0.0125 0.0757 -179.7276 -0.0978 179.9169 179.957 -0.0283 -179.9101 0.031 0.021 179.9621 179.4065 -0.2185 -0.4958 179.8792 -0.0876 178.9017 179.804 -1.2067 -179.4311 0.1915 0.5526 -179.8249 0.0197 -179.9539 -179.9623 0.0641 179.975 -0.6956 -0.0389 179.2905 -179.8652 -0.4125 0.1486 179.6013 -78.9176 40.4862 162.2919 159.254 -81.3421 40.4636 43.5285 162.9324 -75.2619 -79.6198 39.7681 161.5956 158.5628 -82.0493 39.7782 42.8265 162.2144 -75.9581 175.3509 0.3965 -3.6401 -178.5946 0.2336 -179.4011 -179.9607 0.4046 -0.2486 -179.5863 179.4886 0.151 0.4189 -179.508 -179.3117 0.7614 -119.9456 -0.201 119.6876 59.7893 179.5339 -60.5776 -0.3128 179.7129 179.6151 -0.3592 -169.0837 10.4945 10.9906 -169.4312 -175.6517 3.9845 -0.4779 179.1583 -0.0067 179.9682 -179.9485 0.0264 0.0298 -179.996 -179.4326 0.5416 -0.0052 -179.97 179.9684 0.0037 -0.0013 179.9631 -179.976 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 136154 LenC2= 18479 LenP2D= 55615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.12D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00369 0.00701 0.00741 0.00860 0.00887 0.00930 0.01130 0.01269 0.01451 0.01520 0.01607 0.01677 0.01695 0.01721 0.01787 0.01813 0.01829 0.01843 0.01946 0.01973 0.01989 0.02011 0.02021 0.02044 0.02066 0.02076 0.02091 0.02103 0.02130 0.02134 0.02160 0.02183 0.02189 0.02205 0.02534 0.02657 0.03076 0.04464 0.04579 0.04983 0.05165 0.05394 0.05430 0.05528 0.05651 0.05828 0.07105 0.07212 0.09613 0.09694 0.13104 0.13279 0.14942 0.15266 0.15933 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16046 0.16081 0.16142 0.20818 0.21427 0.21999 0.22005 0.22125 0.22366 0.22421 0.22588 0.22650 0.23115 0.23466 0.23626 0.23797 0.24546 0.24657 0.24723 0.24993 0.24999 0.24999 0.25000 0.25011 0.25058 0.25322 0.26028 0.26785 0.28615 0.29464 0.29742 0.30485 0.31089 0.31752 0.31913 0.31979 0.32020 0.32765 0.32784 0.32909 0.33003 0.33022 0.33197 0.33671 0.33716 0.33872 0.34053 0.34300 0.34643 0.34743 0.34762 0.34783 0.34881 0.34954 0.35038 0.35211 0.35310 0.35401 0.35571 0.36288 0.36315 0.38717 0.39977 0.40224 0.40889 0.41133 0.41172 0.42759 0.42910 0.43302 0.43882 0.44292 0.45224 0.45812 0.46960 0.47204 0.47344 0.47686 0.48736 0.49855 0.66515 0.91019 RFO step: Lambda=-2.25800518D-07. 1 2 0.00089922 0.00000041 0.00000036 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.58076 3.57969 2.38578 2.65100 2.78183 2.78084 2.67122 2.49266 2.80685 2.69888 2.66015 2.70146 2.65777 2.84816 2.64168 2.84379 2.65018 2.70624 2.71140 2.90150 2.09515 2.08296 2.90169 2.09536 2.08296 2.70868 2.07069 2.67309 2.07010 2.66258 2.70990 2.87599 2.06745 2.69288 2.76241 2.69657 2.68578 2.07012 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0.00042 0.00012 0.00041 0.00038 0.00007 0.00036 0.00023 -0.00007 0.00022 0.00017 -0.00004 0.00051 0.00030 -0.00027 -0.00009 -0.00012 0.00006 -0.00012 -0.00013 -0.00006 -0.00006 0.00006 0.00014 -0.00001 0.00007 0.00064 0.00071 0.00075 0.00071 0.00078 0.00082 0.00002 0.00005 -0.00007 -0.00004 0.00019 -0.00095 0.00028 -0.00087 0.00000 -0.00017 0.00021 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00011 0.00008 -0.00002 -0.00003 -0.00005 -0.00006 0.00002 0.00004 0.00000 0.00001 3.58085 3.57983 2.38598 2.65118 2.78180 2.78078 2.67123 2.49283 2.80684 2.69875 2.66021 2.70134 2.65779 2.84800 2.64172 2.84372 2.65019 2.70627 2.71150 2.90159 2.09516 2.08301 2.90172 2.09537 2.08301 2.70866 2.07064 2.67293 2.07008 2.66254 2.70985 2.87598 2.06744 2.69285 2.76227 2.69664 2.68567 2.07010 2.64029 2.06577 2.68235 2.06941 2.06858 2.06919 2.07713 2.08100 2.07717 2.08104 2.67669 2.07111 2.09438 2.06957 2.08990 2.08438 2.09017 2.11498 2.11732 2.05086 2.11635 1.89402 2.30451 2.08449 1.89363 2.29724 2.09232 1.90052 2.13413 2.24850 1.90083 2.12550 2.25686 2.11986 2.11907 2.04426 2.22260 2.22482 1.83577 1.99974 1.92143 1.89362 1.88296 1.91280 1.84730 1.99877 1.92061 1.89449 1.88388 1.91331 1.84682 2.07086 2.09464 2.11717 2.07461 2.11783 2.09070 2.08322 2.07287 2.12709 2.14050 2.09646 2.04621 2.06252 2.12623 2.09443 2.16043 2.04738 2.07418 2.06870 2.11842 2.09607 2.10301 2.11120 2.06898 2.06476 2.09835 2.12007 2.12751 2.10846 2.04720 2.13281 2.04786 2.10251 1.93296 1.83398 1.83589 1.97196 1.94452 1.93663 1.93233 1.83355 1.83590 1.97098 1.94548 1.93766 2.11679 2.08345 2.08294 2.13442 2.11150 2.03700 2.09829 2.09603 2.08887 1.95050 1.93437 1.95238 1.87592 1.87022 1.87659 3.12596 -0.01415 -0.00752 3.13556 -1.36778 0.75793 2.77196 1.76600 -2.39148 -0.37745 -1.38337 0.74222 2.75572 1.76606 -2.39154 -0.37804 0.58227 -2.61244 -3.05658 0.11069 0.00191 -3.13930 -3.11901 0.02296 -0.00439 -3.13690 3.11958 -0.01293 3.12463 -0.00708 0.00553 -3.12617 0.00134 -3.13974 -3.14058 0.00153 3.14070 -0.00025 -0.00048 -3.14143 -3.13876 0.00507 -0.00702 3.13681 -0.00545 3.10198 -3.13601 -0.02859 3.13996 -0.00388 -0.00219 3.13716 -0.00192 3.14130 3.14030 0.00033 -3.13335 0.00305 0.00682 -3.13996 3.14106 -0.00295 0.00089 3.14007 -1.17875 0.87330 3.06740 2.95785 -1.27328 0.92083 0.95430 3.00635 -1.08272 -1.19164 0.85882 3.05431 2.94601 -1.28671 0.90877 0.94226 2.99272 -1.09498 3.11809 0.03038 0.01112 -3.07659 0.02030 -3.12673 -3.13102 0.00513 -0.00958 3.13706 3.13506 -0.00148 0.00450 -3.13490 -3.14023 0.00355 -2.09609 -0.00410 2.09000 1.04863 3.14062 -1.04847 0.00303 3.14139 -3.14070 -0.00235 -3.10674 0.01022 0.03708 -3.12915 -3.12974 0.01711 -0.03854 3.10831 -0.00009 3.14128 3.14086 -0.00096 -0.00577 3.13916 3.13818 -0.00007 0.00131 -3.13963 3.14126 0.00032 -0.00033 3.14061 3.14149 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000021 0.003616 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.983243e-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 R53 R54 R55 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 29 30 30 30 25 26 11 10 12 13 19 28 7 8 15 9 20 11 14 11 22 17 21 25 31 32 26 33 34 19 35 23 36 17 18 30 37 24 28 23 27 38 24 39 29 40 41 42 43 44 45 46 29 47 48 49 50 51 52 1.8949 1.8943 1.2625 1.4029 1.4721 1.4716 1.4135 1.3191 1.4853 1.4282 1.4077 1.4295 1.4064 1.5072 1.3979 1.5049 1.4024 1.4321 1.4348 1.5354 1.1087 1.1023 1.5355 1.1088 1.1023 1.4334 1.0958 1.4145 1.0955 1.409 1.434 1.5219 1.094 1.425 1.4618 1.427 1.4213 1.0955 1.3972 1.0932 1.4195 1.0951 1.0946 1.095 1.0992 1.1012 1.0992 1.1013 1.4164 1.096 1.1083 1.0952 1.1059 1.103 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 10 12 19 7 7 8 6 6 9 6 6 11 7 7 11 4 4 17 3 3 8 4 4 4 25 25 31 4 4 4 26 26 33 8 8 19 6 6 23 17 17 18 10 10 16 16 16 24 5 5 14 7 7 27 10 10 24 9 9 29 15 15 19 18 18 21 1 1 1 12 12 43 2 2 2 13 13 45 20 20 29 5 5 18 22 22 27 16 16 16 50 50 51 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 12 13 13 28 8 15 15 9 20 20 11 14 14 11 22 22 17 21 21 8 9 9 25 31 32 31 32 32 26 33 34 33 34 34 19 35 35 23 36 36 18 30 30 16 37 37 24 28 28 14 23 23 27 38 38 24 39 39 29 40 40 19 41 41 21 42 42 12 43 44 43 44 44 13 45 46 45 46 46 29 47 47 18 48 48 27 49 49 50 51 52 51 52 52 121.1652 121.3171 117.5162 121.2563 108.5199 132.0368 119.4336 108.4972 131.6208 119.882 108.8912 122.273 128.8334 108.9108 121.7796 129.3096 121.4626 121.3977 117.1397 127.3456 127.4741 105.1802 114.577 110.0909 108.4925 107.8778 109.6065 105.8417 114.5327 110.0441 108.5417 107.9216 109.6354 105.8109 118.6534 120.0192 121.2982 118.8676 121.3401 119.7898 119.3607 118.7664 121.8727 122.6339 120.1187 117.2467 118.1741 121.8255 120.0003 123.7753 117.3113 118.8446 118.5284 121.3754 120.0963 120.4869 120.96 118.553 118.3043 120.226 121.4696 121.8936 120.8055 117.3001 122.2024 117.3381 120.4592 110.7494 105.086 105.1941 112.9838 111.4127 110.9514 110.7205 105.0631 105.1896 112.9334 111.4592 111.0097 121.2828 119.3732 119.3439 122.2904 120.9863 116.7094 120.2228 120.0932 119.6839 111.7594 110.8364 111.8682 107.4742 107.1561 107.5139 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 28 28 19 19 8 8 15 15 7 7 15 15 7 7 8 8 6 6 20 20 6 6 9 9 6 6 14 14 6 6 11 11 7 7 22 22 7 7 11 11 4 4 21 21 4 4 17 17 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 8 8 35 35 6 6 36 36 18 18 30 30 17 17 30 30 17 17 17 18 18 18 16 16 28 28 16 16 24 24 5 5 14 14 7 7 38 38 10 10 39 39 9 9 40 40 20 20 47 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 19 19 28 28 7 7 7 7 8 8 8 8 15 15 15 15 9 9 9 9 20 20 20 20 11 11 11 11 14 14 14 14 11 11 11 11 22 22 22 22 17 17 17 17 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 19 19 19 19 23 23 23 23 17 17 17 17 18 18 18 18 30 30 30 30 30 30 24 24 24 24 28 28 28 28 23 23 23 23 27 27 27 27 24 24 24 24 29 29 29 29 29 29 29 17 21 17 21 25 31 32 25 31 32 26 33 34 26 33 34 14 23 18 48 9 20 9 20 11 14 11 14 23 36 23 36 11 22 11 22 27 38 27 38 3 9 3 9 19 35 19 35 3 8 3 8 29 40 29 40 16 37 16 37 24 39 24 39 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 5 23 5 23 19 41 19 41 10 37 10 37 24 28 24 28 50 51 52 50 51 52 21 42 21 42 5 48 5 48 15 41 15 41 29 47 29 47 18 42 18 42 27 49 27 49 22 49 22 179.0852 -0.8199 -0.442 179.6529 -78.4116 43.373 158.7659 101.1329 -137.0825 -21.6895 -79.2645 42.5102 157.8687 101.1916 -137.0336 -21.6752 33.4175 -149.6379 -175.1053 6.2975 0.1144 -179.8671 -178.7091 1.3094 -0.2515 -179.7368 178.7452 -0.74 179.0264 -0.3985 0.3072 -179.1176 0.0695 -179.8973 -179.9465 0.0867 179.9523 -0.0101 -0.0275 -179.9899 -179.8307 0.2861 -0.3894 179.7274 -0.3093 177.7521 -179.6841 -1.6227 179.9021 -0.2149 -0.1343 179.7486 -0.1097 179.9816 179.9309 0.0222 -179.5244 0.1778 0.3845 -179.9132 179.9617 -0.1683 0.0527 179.9227 -67.5426 50.0388 175.7383 169.4723 -72.9463 52.7532 54.6765 172.2579 -62.0426 -68.3003 49.2 174.9755 168.7722 -73.7275 52.048 53.974 171.4743 -62.7502 178.6438 1.7431 0.6083 -176.2924 1.1784 -179.1433 -179.3876 0.2907 -0.5416 179.7481 179.629 -0.0814 0.2547 -179.6249 -179.9214 0.199 -120.1335 -0.2755 119.7055 60.0416 179.8995 -60.1195 0.1729 179.9856 -179.9452 -0.1325 -178.0139 0.6399 2.1087 -179.2376 -179.3208 0.9901 -2.2201 178.0908 -0.0041 179.9813 179.9587 -0.0559 -0.3287 179.8642 179.7982 -0.0088 0.0761 -179.8861 179.9836 0.0214 -0.0205 179.9418 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1862999999997 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0.02152 0.05303 0.26048 0.17864 -0.30202 -0.11556 0.07523 -0.08065 0.05233 0.06307 0.21096 0.41875 0.14535 -0.77887 -0.30676 0.14743 -0.27604 0.17740 0.13171 -0.11310 0.06302 0.32914 -0.16994 0.21495 -0.05485 0.03609 -0.08236 0.04706 -0.02763 -0.09526 0.00157 -0.01425 0.09822 -0.01212 0.15903 0.04893 0.20738 0.14314 -0.00066 0.12644 0.01235 0.00018 0.05768 -0.30506 -0.18115 -0.11788 0.10809 0.20767 0.03952 0.04767 0.02921 0.00862 -0.03277 0.07764 -0.08531 0.08050 0.02659 0.04737 -0.19514 -0.16662 -1.25814 0.06092 -0.24606 -0.70464 0.22881 -0.32063 -0.35225 0.25834 0.00846 0.00647 -0.27267 -0.60993 -0.32898 -0.42752 -0.43237 0.39033 -0.12215 -0.37248 -0.77225 0.41173 -1.56514 -0.09435 -0.94158 -0.06012 0.07891 0.05354 -0.26494 -0.30935 -0.04541 0.08239 -0.22847 -0.09892 0.04311 -0.15865 0.02003 -0.14394 0.15816 -0.45742 -0.18786 -0.28581 -0.52959 -0.32000 0.19711 0.32021 0.14630 0.23565 -0.02526 0.22038 0.21566 0.15371 -0.04619 -0.00017 0.00377 -0.00710 0.00179 -0.00581 -0.01037 -0.00964 -0.01483 -0.02990 -0.04581 -0.00345 0.00041 0.00059 -0.00419 -0.02486 0.00047 -0.00272 -0.00807 -0.00641 -0.00296 0.00164 0.01630 -0.00089 -0.12339 0.00412 -0.00742 0.00038 -0.00046 -0.00555 -0.02646 -0.00020 0.03129 -0.02351 -0.00223 0.01430 0.00207 -0.00220 -0.00286 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.5637 2.3085 1.2224 3.0444 -174.9815 -193.2472 -181.4363 17.2195 -4.4102 -9.4257 8.2401 -10.0255 1.7854 17.2195 -4.4102 -9.4257 835.7308 31.8294 -15.1217 194.2250 52.5858 20.0432 58.8311 -9.8753 -6.3195 48.9016 -36247.8434 -2613.2789 -1006.6786 228.5919 -589.3703 0.6874 213.6140 -215.4911 217.8121 -6875.9179 -6170.6554 -590.7764 -260.1487 -142.0651 -101.6991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1862999999997 AuxInfo=1/0/N:30,27,29,20,22,24,23,21,15,25,26,12,13,17,14,28,16,18,19,10,7,6,9,8,11,1,2,5,4,3/E:(10,11)(12,13)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1/rA:52ClClO1NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4;s3s8s9;s4;s4;s8;s6;;s10s16;s16;s5s14;s7;s10;s9;s15s19;s18s21;s1s12;s2s13;s20;s5s18;s22s27;s16;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3730632 0.0351722 0.0332887 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= 318 318 318 318 318 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 27028 NPrTT= 136154 LenC2= 18430 LenP2D= 55325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.16D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 319 319 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2068.59526362841 -2068.68556777150 -0.090304143088 -2068.87788437855 -0.192316607052 -2068.02027039813 0.857613980419 -2068.89464056024 -0.874370162106 -2068.98980399521 -0.095163434969 -2068.99155912212 -0.001755126918 -2068.99189820654 -0.000339084414 -2068.99196593791 -0.000067731375 -2068.99198096286 -0.000015024951 -2068.99213608271 -0.000155119843 -2068.99216210530 -0.000026022598 -2068.99215534819 0.000006757115 -2068.99216262834 -0.000007280149 -2068.99216297338 -0.000000345036 -2068.99216297602 -0.000000002641 -2068.99216297617 -0.000000000157 -2068.99216297624 -0.000000000061 -2068.99216297619 0.000000000044 -2068.99216298 19 2.061815630373e+03 -1.040191555382e+04 3.499273707095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411774 IEndB= 411774 NGot= 939524096 MDV= 939258923 LenX= 939258923 LenY= 939128882 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. -6.15204852e-01 9.08227254e-01 4.80932900e-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 51 52 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029192870 0.012287941 0.020559223 -0.022614011 -0.012745406 -0.027681243 -0.013387014 -0.086292944 0.007737274 -0.015916581 -0.000097668 -0.002265162 0.016836590 0.008798247 -0.001983283 0.008716646 -0.014870733 0.001598039 -0.012691856 -0.012273001 0.000496714 0.016100768 0.004470432 0.000683917 -0.010380932 0.009422593 -0.001071133 -0.015241733 -0.000346263 -0.001631550 0.010560853 0.080747234 -0.007507409 0.006175788 -0.008577903 -0.005168762 0.004254361 0.008666750 0.006236665 -0.011373442 -0.001243950 0.001428691 -0.003279723 0.010521126 0.000180252 -0.002306048 -0.003359079 0.004426943 -0.000322057 0.001248698 -0.002326592 0.010441697 -0.000902487 -0.000086029 -0.022561392 -0.008906541 -0.003439636 0.006332476 0.008199402 -0.000679981 -0.000222854 0.000887797 -0.001977111 0.009731129 -0.009062325 0.001089578 0.003888301 0.011641638 -0.002426486 0.005392213 0.005655936 -0.010454718 0.026006544 0.001285776 -0.021887413 0.019469529 -0.000801455 0.027864185 0.003975047 0.014878312 -0.001177890 -0.016151577 -0.005435615 0.002090949 0.008462375 -0.013334560 0.001223293 0.004374145 -0.004058736 0.010874576 -0.004016439 0.001767955 0.005783177 0.008005692 0.005087905 0.002798528 -0.002226169 -0.001701564 -0.006464270 0.008527896 -0.004924633 -0.000469992 -0.002261317 -0.003468449 -0.000350864 0.001731727 0.004625887 -0.000210525 -0.001019935 -0.002617208 0.003835188 -0.000458325 0.005847323 -0.000470016 -0.001137696 0.002463488 -0.004042650 -0.000105446 -0.003338205 0.000309059 -0.003110394 -0.000139146 -0.000733683 0.001272702 -0.000950288 0.002374070 -0.002834114 -0.004429578 -0.002389417 -0.000550462 -0.001725865 0.001499161 -0.003432746 0.004332139 0.001662121 -0.000245720 0.001598233 -0.001480467 0.003393985 0.001699888 -0.000094752 0.005849858 0.001714794 0.001008615 0.004514185 -0.000668207 0.000064869 0.003451602 0.001703353 0.002071155 -0.004140393 -0.000530714 0.000046748 0.003715136 -0.002750322 0.000528045 0.086292944 0.012657267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2069.01437018137 -2069.01446386739 -0.000093686026 -2069.01445718598 0.000006681413 -2069.01444714880 0.000010037180 -2069.01445950577 -0.000012356973 -2069.01453851739 -0.000079011612 -2069.01457124339 -0.000032726008 -2069.01457079271 0.000000450687 -2069.01457129191 -0.000000499208 -2069.01457129858 -0.000000006669 -2069.01457129923 -0.000000000650 -2069.01457129934 -0.000000000105 -2069.01457129942 -0.000000000085 -2069.01457130 13 2.060610576811e+03 -1.036053206486e+04 3.479287641437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411774 IEndB= 411774 NGot= 939524096 MDV= 939258923 LenX= 939258923 LenY= 939128882 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698225 -100.698061 -18.758139 -14.045767 -13.996340 -9.988237 -9.971196 -9.970780 -9.966130 -9.962339 -9.962075 -9.945599 -9.944377 -9.930088 -9.927174 -9.922867 -9.921567 -9.918673 -9.918278 -9.917429 -9.916635 -9.916237 -9.915634 -9.915101 -9.913562 -9.911369 -9.911272 -9.910575 -9.909926 -9.902330 -9.176905 -9.176736 -7.002556 -7.002378 -6.989224 -6.989063 -6.988806 -6.988645 -0.948224 -0.894147 -0.856056 -0.813879 -0.789904 -0.785715 -0.776122 -0.771015 -0.730231 -0.716143 -0.708518 -0.699348 -0.693184 -0.683965 -0.666949 -0.650229 -0.632346 -0.612086 -0.604952 -0.588876 -0.579411 -0.554183 -0.544294 -0.540241 -0.526165 -0.512335 -0.500537 -0.486812 -0.478599 -0.461910 -0.460845 -0.444764 -0.438411 -0.433308 -0.428239 -0.417506 -0.409567 -0.407338 -0.405267 -0.397705 -0.394640 -0.393831 -0.388075 -0.386858 -0.384099 -0.383852 -0.378637 -0.372723 -0.371048 -0.364739 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0.360696 0.366278 0.370573 0.372560 0.374033 0.380414 0.381854 0.382860 0.388536 0.390069 0.395228 0.399941 0.402581 0.405344 0.408058 0.417787 0.421933 0.423705 0.425211 0.428135 0.434382 0.438763 0.442233 0.450490 0.461856 0.465621 0.471076 0.474643 0.477791 0.488901 0.497690 0.500871 0.512747 0.520294 0.526093 0.527977 0.533555 0.539492 0.546775 0.555628 0.569910 0.577351 0.580233 0.589679 0.595688 0.599872 0.605551 0.613265 0.621051 0.633682 0.638620 0.642666 0.651636 0.663751 0.676968 0.689209 0.691329 0.695703 0.700045 0.722879 0.731905 0.736877 0.751253 0.752810 0.766557 0.781004 0.784553 0.790424 0.807776 0.822940 0.827463 0.847396 0.850461 0.859064 0.878816 0.887388 0.889787 0.899937 0.910824 0.916163 0.933715 0.942066 0.955471 0.963083 0.969230 0.983579 0.986381 0.999959 1.006537 1.014657 1.020573 1.051818 1.062419 1.068802 1.074091 1.084356 1.085628 1.098587 1.103945 1.116130 1.121952 1.128354 1.132082 1.136541 1.146228 1.160489 1.166442 1.171998 1.174819 1.188754 1.194184 1.209193 1.220765 1.233941 1.263622 1.281259 1.298219 1.359232 1.369774 1.384347 1.425466 1.428236 1.458699 1.479379 1.542170 1.552081 1.709842 5.895686 5.895827 5.902896 5.911515 5.930089 5.931285 8.624934 8.680539 22.251259 22.329038 22.444651 22.463480 22.473061 22.504986 22.547470 22.570456 22.572772 22.586146 22.592559 22.604427 22.609202 22.620534 22.626617 22.630599 22.670877 22.693979 22.702003 22.727798 22.736505 22.755115 22.782812 22.804463 22.808837 31.539820 31.573972 41.555115 217.495118 217.556908 137.017138 137.017140 29.116867 22.046868 22.045375 15.954494 15.957767 15.957757 15.956872 15.957956 15.957997 15.955816 15.953869 15.955243 15.952388 15.952061 15.956121 15.954147 15.954711 15.954512 15.952745 15.956114 15.951278 15.951389 15.954630 15.953053 15.953844 15.953236 15.953884 15.955592 21.398301 21.398305 20.479872 20.479890 20.497093 20.497090 20.497782 20.497780 2.650837 1.795188 1.880314 1.534442 1.661455 2.233561 1.910646 1.940354 1.587718 1.703572 1.951533 1.688834 1.711803 1.643625 1.839510 1.835232 1.535654 1.570002 1.633439 1.746971 1.654396 1.488897 1.535357 1.557121 1.453713 1.446269 1.343480 1.256765 1.210939 1.322040 1.404397 1.308056 1.257253 1.194903 1.298337 1.455666 1.434326 1.308637 1.354180 1.413836 1.453354 1.304663 1.312392 1.160012 1.018121 1.212893 1.352929 1.373837 1.476306 2.037858 1.337954 1.570184 1.511189 1.226320 1.334764 1.377962 1.523243 1.334151 1.463039 1.412383 1.419837 1.448219 1.432684 1.463530 2.333063 2.011511 2.299392 2.306328 1.433285 1.393083 1.166821 1.170442 1.566014 2.197347 1.704132 1.555812 1.715235 1.547387 1.485004 1.852075 2.389927 1.485247 1.938953 1.587397 1.676454 1.799273 1.601032 1.339389 1.295420 1.202327 1.233354 1.247392 1.137244 1.191592 1.257830 1.277943 1.781444 1.710084 1.218589 1.512039 1.175111 1.261481 1.792895 1.258135 1.137964 1.441636 1.310527 1.274288 1.160167 1.159246 1.249828 1.338945 1.359909 1.219119 1.326229 1.366977 1.305082 1.535753 1.808078 1.342879 1.285537 1.750415 1.319632 1.263222 1.603167 1.278267 1.387721 1.821068 1.494163 1.546464 1.565591 1.405663 1.466174 1.264493 1.663522 1.446661 1.487545 1.566478 1.744676 1.545883 1.403072 1.774815 1.559484 1.663601 1.749300 1.502187 1.430176 1.715880 1.596570 2.055361 1.565184 2.149177 1.766125 1.691180 2.017300 1.709447 1.717567 2.147113 1.832758 1.911308 2.165127 1.801885 1.808619 1.812388 1.565555 1.786559 1.812095 1.749061 1.796173 2.031400 1.895342 1.990646 1.897818 2.135411 2.087738 2.080795 2.389123 1.683111 2.151569 1.752906 2.035235 2.077749 1.779280 1.940997 2.250959 1.926015 1.762814 2.048660 1.815576 2.022739 1.657378 2.189739 1.886880 2.426752 2.159903 1.808637 1.867961 2.183451 2.321990 2.370355 2.946086 2.641857 2.726227 2.370072 3.135128 2.740436 3.112697 2.837588 3.003510 2.398118 2.647309 2.275975 2.762090 2.683417 2.643244 2.783308 2.511495 2.868587 2.580826 3.043077 2.596149 2.604808 2.605433 2.579179 2.480125 2.346633 2.458093 2.402356 2.359606 2.571738 3.008700 2.989342 2.895293 2.849174 2.983822 2.944700 2.915209 2.859532 2.951451 2.948319 2.943378 2.917703 2.813000 2.862722 2.872358 2.827417 3.061116 2.979816 2.878077 3.014380 2.585649 2.877650 2.821205 2.806124 2.671392 2.670839 2.846719 2.712404 2.692472 2.857068 2.898086 2.779395 2.796159 2.818239 2.805562 2.853395 2.706667 2.914602 2.741046 2.919027 2.893450 2.931597 2.785052 2.909814 2.862733 2.837976 2.871235 2.851691 2.908195 2.893336 2.943753 4.029913 4.173333 5.171541 16.521330 16.521454 16.552531 16.563550 16.538012 16.516769 34.749490 34.773735 57.414072 57.411739 57.407912 57.408604 57.407385 57.412328 57.411882 57.407067 57.380455 57.403261 57.403444 57.408006 57.384904 57.407090 57.410519 57.391096 57.400806 57.394472 57.391041 57.394250 57.402835 57.401155 57.386757 57.385640 57.383397 80.070239 80.067101 105.842167 561.679683 561.747322 2.060610576811D+03 PT8267S 2018-01-23T20:42:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74381 1.22407 0.97364 1.01221 1.08101 0.92063 1.78966 1.80198 1.79704 0.22832 0.22743 0.22781 0.75788 0.91278 0.85053 0.67740 0.95358 0.83161 0.74381 1.22407 0.97365 1.01220 1.08115 0.92071 1.79485 1.80185 1.79198 0.22802 0.22743 0.22810 0.82254 0.91121 0.78756 0.79194 0.95034 0.71877 1.13244 0.85920 0.97540 0.83757 1.34173 1.10586 0.95892 0.38348 0.18994 0.33225 1.15910 0.83116 0.80707 0.73071 0.94237 1.16937 0.97801 0.02737 0.38993 0.11705 1.15965 0.83038 0.87264 0.77184 0.95780 0.96794 1.02131 0.00400 0.23785 0.26708 1.17429 0.81371 0.75286 0.44065 0.91150 0.93382 0.78341 -0.12021 -0.18700 0.21165 1.17433 0.81369 0.75641 0.42855 0.92450 0.93016 0.76273 -0.10365 -0.18333 0.21117 1.17431 0.81365 0.74928 0.47621 0.93498 0.90739 0.78496 -0.07834 -0.20201 0.23326 1.17430 0.81370 0.75088 0.45301 0.92750 0.91248 0.79034 -0.03063 -0.24200 0.23166 1.17440 0.81401 0.77023 0.28981 0.83587 0.81327 0.92842 -0.10456 0.12863 -0.16166 1.17453 0.81359 0.79213 0.30837 0.93563 0.88634 0.69048 0.42518 0.11603 0.16392 1.17432 0.81424 0.73105 0.63716 0.93869 0.86558 0.82805 0.25630 0.05810 0.12593 1.17432 0.81424 0.73103 0.63724 0.89840 0.86308 0.87087 0.20611 0.05605 0.18009 1.17431 0.81388 0.74890 0.58991 0.93970 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74383 1.22404 0.97393 1.01239 1.08153 0.92718 1.79420 1.80169 1.79153 0.22846 0.22776 0.22859 0.80944 0.90533 0.77622 0.81147 0.97277 0.75232 0.74383 1.22404 0.97394 1.01238 1.08168 0.92710 1.79823 1.80144 1.78775 0.22817 0.22777 0.22886 0.86051 0.90221 0.72842 0.89131 0.96731 0.67613 1.13255 0.85912 0.97917 0.86280 1.33649 1.05697 0.96646 0.39920 0.23189 0.33414 1.15909 0.83117 0.80784 0.72496 0.94357 1.12905 1.02040 0.02899 0.34016 0.14838 1.15966 0.83039 0.87381 0.75948 0.95465 0.96195 1.02718 0.01055 0.24181 0.25804 1.17432 0.81374 0.75171 0.46475 0.90460 0.91057 0.79691 -0.12926 -0.13201 0.16593 1.17436 0.81372 0.75474 0.45215 0.91740 0.90682 0.77864 -0.10930 -0.14365 0.17079 1.17432 0.81369 0.74787 0.49162 0.92870 0.88997 0.79917 -0.09450 -0.16576 0.19394 1.17432 0.81374 0.74967 0.47125 0.91792 0.89727 0.80261 -0.03032 -0.20053 0.18104 1.17442 0.81404 0.76834 0.31533 0.83190 0.83117 0.90030 -0.10094 0.07656 -0.09479 1.17461 0.81362 0.78943 0.35499 0.92589 0.84909 0.69835 0.42749 0.11344 0.17344 1.17430 0.81426 0.73423 0.62306 0.93618 0.85871 0.85039 0.22904 0.05364 0.14450 1.17430 0.81426 0.73413 0.62335 0.91113 0.85321 0.88114 0.20051 0.04815 0.17931 1.17434 0.81389 0.74847 0.60375 0.92976 0.92608 0.76528 0.12622 0.22317 0.23121 1.17436 0.81402 0.74922 0.55425 0.92046 0.91694 0.78295 0.09989 0.14485 0.22805 1.17443 0.81381 0.75557 0.42704 0.91955 0.78832 0.85465 -0.10256 0.08409 -0.06166 1.17428 0.81396 0.74164 0.56050 0.91744 0.85123 0.87670 0.16234 0.27498 0.22325 1.17429 0.81387 0.74633 0.47426 0.89923 0.84399 0.88526 -0.11149 0.07931 -0.12398 1.17440 0.81403 0.76587 0.37614 0.85321 0.91447 0.80487 -0.03400 -0.07887 0.16874 1.17436 0.81403 0.74947 0.55842 0.91181 0.92322 0.78464 0.04380 0.20703 0.23833 1.17429 0.81406 0.74329 0.54673 0.92090 0.84198 0.88080 0.05140 0.23436 0.16532 1.17439 0.81398 0.75437 0.57937 0.91828 0.93294 0.75693 0.06397 0.21024 0.21578 1.17441 0.81400 0.75521 0.56328 0.92265 0.90786 0.76892 0.06332 0.18687 0.22446 1.17440 0.81390 0.75327 0.58525 0.93288 0.79207 0.87935 0.11489 0.20567 0.17527 1.17448 0.81409 0.73540 0.77267 0.85818 0.90868 0.81384 0.19840 0.12140 0.15913 1.17448 0.81409 0.73533 0.77282 0.91634 0.90458 0.76003 0.23307 0.11931 0.12686 1.17445 0.81411 0.75924 0.52453 0.92966 0.90257 0.75779 0.08921 0.05200 0.21438 1.17443 0.81391 0.76599 0.57332 0.92656 0.77725 0.87029 0.04515 0.21216 0.24352 1.17441 0.81415 0.75493 0.52823 0.93542 0.89212 0.77548 0.12941 0.01318 0.21906 1.17418 0.81428 0.72182 0.74350 0.93223 0.91350 0.88874 0.24837 0.21433 0.18383 0.51064 0.24868 0.51002 0.21389 0.51078 0.24970 0.50999 0.21202 0.51150 0.20160 0.51561 0.23925 0.51950 0.25556 0.51560 0.23821 0.51873 0.25541 0.51268 0.20900 0.51259 0.23209 0.51106 0.21347 0.50991 0.19778 0.50921 0.22457 0.51002 0.19705 0.50926 0.22532 0.51543 0.25517 0.51696 0.25218 0.51511 0.25028 0.50745 0.25428 0.51260 0.25791 0.50754 0.25533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062711 -0.061082 -0.158779 -0.133606 -0.077507 0.278732 0.284329 0.220997 0.223009 0.483669 -0.320350 -0.418294 -0.419497 -0.542156 -0.384991 0.346743 -0.596328 0.318935 0.241133 -0.405120 -0.373127 -0.420256 -0.380995 -0.426958 -0.556259 -0.556912 -0.217927 -0.402576 -0.236408 -0.834764 0.240686 0.276090 0.239522 0.277994 0.286893 0.245139 0.224947 0.246191 0.225863 0.278323 0.255320 0.275475 0.292306 0.266214 0.292923 0.265415 0.229394 0.230855 0.234610 0.238275 0.229494 0.237123 0.00000 -7.21200880e-01 8.86252284e-01 1.01558389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8331 2.2526 0.2581 2.9157 -165.0960 -194.1680 -184.1473 17.3215 -6.5268 -14.3058 16.0411 -13.0309 -3.0102 17.3215 -6.5268 -14.3058 776.6370 14.4392 -34.0538 186.2869 45.7203 -17.2068 64.8376 -4.5969 -26.8902 70.8392 -34844.4140 -2827.6230 -1054.4852 282.1180 -452.3054 -38.3188 200.8644 -262.5113 251.9406 -6888.6090 -6152.0213 -621.5542 -565.1969 -203.9483 -88.4392 0 -2069.0145713 6.738E-9 3.5E-5 11.9261806,-9.6881474,-2.2380332,12.8781145,-4.852487,-10.636038 C01 [X(C25H22Cl2N2O1)] -0.7212009 0.8862523 0.1015584 @ 0.000006199 0.000008043 -0.000001135 0.000004256 0.000006667 -0.000012413 -0.000031163 -0.000153582 0.000059979 -0.000047965 -0.000013208 -0.000021794 0.000046947 0.000094763 -0.000032881 -0.000008254 -0.000063671 0.000035027 -0.000011330 -0.000050681 0.000008562 0.000076582 0.000040830 -0.000002045 -0.000007717 0.000049923 -0.000001791 -0.000008409 0.000005168 0.000013617 0.000013543 0.000176329 -0.000105038 0.000008575 -0.000051836 -0.000001611 0.000025040 0.000027961 0.000029445 -0.000050180 0.000000885 0.000029456 -0.000071443 0.000022405 -0.000024632 0.000002215 -0.000002859 0.000004826 0.000040553 0.000014453 -0.000017479 0.000016587 0.000008830 0.000008845 0.000008816 -0.000059300 -0.000007826 0.000046038 -0.000004755 0.000006184 0.000059770 0.000010208 0.000014988 0.000026461 -0.000001872 -0.000000272 0.000086524 0.000027562 0.000009048 -0.000021865 0.000016935 -0.000015568 -0.000020852 0.000045032 0.000003868 -0.000026847 -0.000036835 0.000003500 -0.000037434 0.000030767 -0.000013459 -0.000107753 -0.000128502 0.000009301 -0.000025743 -0.000032499 0.000006037 0.000004323 -0.000029101 0.000037459 -0.000009176 -0.000013712 0.000007864 -0.000028483 0.000013174 0.000006080 0.000000299 0.000023002 -0.000003508 -0.000021165 -0.000015556 -0.000010257 0.000021248 0.000003881 -0.000019388 -0.000009163 -0.000003372 0.000007190 0.000014868 -0.000006841 -0.000004628 0.000002976 -0.000006026 0.000005532 0.000029239 -0.000005872 0.000021376 0.000001017 0.000008373 -0.000010394 -0.000002454 0.000000431 0.000005662 0.000007308 -0.000001842 0.000010799 0.000004057 -0.000007303 0.000016063 -0.000003380 -0.000007514 0.000019103 0.000002577 0.000017927 -0.000014465 0.000007493 0.000004214 -0.000021791 -0.000007501 -0.000002247 0.000002599 0.000006736 0.000026471 0.000014371 -0.000007021 0.000001339 -0.000002788 -0.000004822 -0.000005388 -0.000016168 0.000000960 -0.000001524 -0.000026356 -0.000001085 0.000020325 -0.000009092 415.1862999999997 AuxInfo=1/0/N:30,27,29,20,22,24,23,21,15,25,26,12,13,17,14,28,16,18,19,10,7,6,9,8,11,1,2,5,4,3/E:(10,11)(12,13)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1/rA:52ClClO1NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4;s3s8s9;s4;s4;s8;s6;;s10s16;s16;s5s14;s7;s10;s9;s15s19;s18s21;s1s12;s2s13;s20;s5s18;s22s27;s16;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244908 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C25H22Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.1862999999997 0 1 AuxInfo=1/0/N:30,27,29,20,22,24,23,21,15,25,26,12,13,17,14,28,16,18,19,10,7,6,9,8,11,1,2,5,4,3/E:(10,11)(12,13)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1/rA:52ClClO1NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4;s3s8s9;s4;s4;s8;s6;;s10s16;s16;s5s14;s7;s10;s9;s15s19;s18s21;s1s12;s2s13;s20;s5s18;s22s27;s16;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13815.inp" -scrdir="/scratch/" chk=000244908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244908 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000058 0.077430 0.022688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2751.6192446056 360 832 360 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C25H22Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.1862999999997 AuxInfo=1/0/N:30,27,29,20,22,24,23,21,15,25,26,12,13,17,14,28,16,18,19,10,7,6,9,8,11,1,2,5,4,3/E:(10,11)(12,13)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2,30.1/rA:52ClClO1NN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s4;s3s8s9;s4;s4;s8;s6;;s10s16;s16;s5s14;s7;s10;s9;s15s19;s18s21;s1s12;s2s13;s20;s5s18;s22s27;s16;s12;s12;s13;s13;s14;s15;s17;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3730632 0.0351722 0.0332887 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= 27028 NPrTT= 136154 LenC2= 18430 LenP2D= 55325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.16D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2068.63703020199 -2068.76736177010 -0.130331568112 -2068.85497437002 -0.087612599919 -2066.37449970706 2.480474662963 -2068.60331041727 -2.228810710209 -2068.93188011526 -0.328569697993 -2068.98058418285 -0.048704067593 -2069.01204694445 -0.031462761594 -2069.01402861811 -0.001981673658 -2069.01444323291 -0.000414614800 -2069.01446359741 -0.000020364508 -2069.01450037148 -0.000036774068 -2069.01453425247 -0.000033880986 -2069.01452790981 0.000006342661 -2069.01453485019 -0.000006940379 -2069.01453512874 -0.000000278550 -2069.01453513243 -0.000000003696 -2069.01453513292 -0.000000000489 -2069.01453513302 -0.000000000103 -2069.01453513300 0.000000000028 -2069.01453513 20 2.060610792848e+03 -1.036053244280e+04 3.479287870214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412366 IEndB= 412366 NGot= 939524096 MDV= 939258331 LenX= 939258331 LenY= 939128290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 3.04D+03 4.11D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 4.41D+02 3.24D+00. 156 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 1.38D+00 6.92D-02. 156 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 9.48D-04 2.71D-03. 115 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 2.86D-07 2.95D-05. 19 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 3.03D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 6.14D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 761 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 419.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 794.129 11.944 283.136 3.005 30.179 179.785 1356.309 60.308 622.502 11.742 91.535 326.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9192.800S 2018-01-23T21:20:44.000+01:00 -100.69821 -100.69808 -18.75814 -14.04576 -13.99634 -9.98823 -9.97120 -9.97079 -9.96612 -9.96234 -9.96207 -9.94559 -9.94438 -9.93008 -9.92717 -9.92286 -9.92157 -9.91867 -9.91828 -9.91743 -9.91663 -9.91624 -9.91563 -9.91510 -9.91356 -9.91137 -9.91127 -9.91056 -9.90992 -9.90233 -9.17689 -9.17676 -7.00254 -7.00240 -6.98921 -6.98908 -6.98879 -6.98867 -0.94822 -0.89414 -0.85605 -0.81388 -0.78990 -0.78572 -0.77612 -0.77101 -0.73023 -0.71614 -0.70852 -0.69935 -0.69318 -0.68396 -0.66695 -0.65023 -0.63234 -0.61208 -0.60495 -0.58888 -0.57941 -0.55418 -0.54429 -0.54024 -0.52616 -0.51233 -0.50053 -0.48681 -0.47860 -0.46191 -0.46084 -0.44476 -0.43841 -0.43331 -0.42824 -0.41750 -0.40957 -0.40734 -0.40527 -0.39770 -0.39464 -0.39383 -0.38807 -0.38686 -0.38410 -0.38385 -0.37864 -0.37272 -0.37105 -0.36474 -0.35340 -0.34939 -0.34688 -0.34410 -0.34087 -0.33018 -0.32806 -0.32550 -0.32286 -0.31213 -0.30771 -0.30643 -0.30321 -0.27709 -0.26811 -0.26474 -0.26344 -0.26277 -0.24522 -0.23955 -0.23603 -0.23004 -0.22088 -0.20499 -0.19349 -0.17652 -0.11659 -0.09100 -0.05783 -0.04922 -0.04019 -0.03777 -0.03542 -0.00861 0.00537 0.02430 0.06076 0.07546 0.07748 0.08131 0.08638 0.09237 0.09548 0.09857 0.10187 0.10405 0.10630 0.11367 0.11666 0.12020 0.12109 0.12501 0.12918 0.13308 0.13522 0.13904 0.14151 0.14379 0.15693 0.15763 0.16242 0.16476 0.16668 0.17128 0.17405 0.18208 0.18670 0.19265 0.19589 0.20720 0.21436 0.21616 0.22318 0.22780 0.23122 0.23563 0.23730 0.24602 0.25057 0.25388 0.25519 0.26417 0.26671 0.26952 0.27434 0.27778 0.28019 0.28034 0.28982 0.29252 0.29404 0.29757 0.30112 0.30703 0.30898 0.31153 0.31566 0.32225 0.32635 0.32955 0.33256 0.34449 0.34684 0.34767 0.35223 0.35537 0.35566 0.36070 0.36628 0.37057 0.37257 0.37402 0.38042 0.38185 0.38289 0.38853 0.39007 0.39523 0.39996 0.40258 0.40535 0.40806 0.41781 0.42193 0.42373 0.42522 0.42813 0.43438 0.43877 0.44225 0.45050 0.46185 0.46562 0.47109 0.47464 0.47779 0.48892 0.49769 0.50087 0.51275 0.52030 0.52611 0.52797 0.53357 0.53951 0.54678 0.55565 0.56990 0.57734 0.58023 0.58969 0.59569 0.59987 0.60558 0.61328 0.62107 0.63369 0.63863 0.64267 0.65163 0.66374 0.67695 0.68922 0.69134 0.69572 0.70005 0.72288 0.73191 0.73689 0.75125 0.75283 0.76657 0.78101 0.78454 0.79042 0.80781 0.82294 0.82745 0.84740 0.85047 0.85905 0.87882 0.88738 0.88979 0.89993 0.91083 0.91616 0.93373 0.94207 0.95547 0.96309 0.96923 0.98359 0.98637 0.99994 1.00654 1.01466 1.02059 1.05184 1.06242 1.06880 1.07413 1.08438 1.08565 1.09858 1.10395 1.11612 1.12194 1.12836 1.13209 1.13653 1.14624 1.16049 1.16644 1.17202 1.17480 1.18875 1.19418 1.20920 1.22076 1.23393 1.26363 1.28126 1.29825 1.35924 1.36978 1.38436 1.42548 1.42823 1.45870 1.47938 1.54217 1.55207 1.70986 5.89569 5.89580 5.90291 5.91151 5.93009 5.93128 8.62493 8.68054 22.25126 22.32904 22.44465 22.46348 22.47306 22.50499 22.54747 22.57046 22.57277 22.58615 22.59256 22.60443 22.60920 22.62054 22.62662 22.63060 22.67088 22.69398 22.70200 22.72780 22.73651 22.75512 22.78281 22.80447 22.80884 31.53983 31.57398 41.55512 217.49511 217.55690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062700 -0.061055 -0.158830 -0.133573 -0.077530 0.278888 0.284294 0.221036 0.223071 0.483509 -0.320302 -0.418196 -0.419622 -0.542197 -0.385075 0.346755 -0.596233 0.318806 0.241247 -0.405161 -0.373050 -0.420277 -0.381104 -0.426787 -0.556283 -0.556995 -0.217893 -0.402547 -0.236429 -0.834783 0.240701 0.276063 0.239532 0.278044 0.286888 0.245140 0.224875 0.246168 0.225879 0.278338 0.255356 0.275415 0.292310 0.266210 0.292936 0.265440 0.229365 0.230833 0.234630 0.238268 0.229500 0.237122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.062700 -0.061055 -0.158830 -0.133573 -0.077530 0.278888 0.284294 0.221036 0.223071 0.483509 -0.320302 0.098568 0.097953 -0.255308 -0.139935 0.346755 -0.371358 0.318806 0.241247 -0.158993 -0.147171 -0.141940 -0.125748 -0.151371 0.002237 0.001381 0.011472 -0.171714 -0.001799 -0.129893 0.00000 7.09234710e-01 -8.30262262e-01 3.52175051e-01 7.94129228e+02 1.19439798e+01 2.83136177e+02 3.00500710e+00 3.01787958e+01 1.79785181e+02 -5.8528 -2.8054 -0.4067 0.0006 0.0014 0.0016 12.3019 15.8048 22.4233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2739 15.7712 22.4221 32.0681 36.0019 52.9564 65.9025 75.6360 91.3199 98.5622 119.2286 126.5472 139.1742 141.2045 149.1861 153.8247 184.8382 188.3221 195.2777 223.1133 244.4999 260.6896 278.2485 287.0224 334.7644 373.4062 373.6569 381.5205 390.0836 405.8413 438.0706 440.8904 452.8645 462.9842 492.6136 497.0988 514.4627 525.4027 541.3639 545.4845 576.7024 588.7398 600.5850 602.3178 606.8571 612.9444 641.5485 675.5431 692.4256 721.7744 731.9948 741.5613 753.0353 785.2494 802.8394 816.8283 831.2853 834.6370 849.3401 853.5121 860.9508 870.6672 897.5735 919.7951 922.3541 925.9981 950.7846 955.3692 967.1668 968.6425 972.1403 986.4534 994.8968 997.0290 997.6933 1007.6168 1027.7441 1040.2639 1042.3872 1054.6146 1067.4652 1092.6566 1107.2889 1133.7267 1162.4241 1166.0525 1168.1762 1178.8492 1180.8387 1196.2985 1200.5363 1227.9096 1239.0219 1260.5004 1265.8476 1280.3005 1292.0687 1296.8261 1303.8593 1306.6108 1343.8907 1351.4678 1356.6591 1362.6640 1380.7313 1387.3132 1396.7494 1402.9608 1437.9101 1440.2912 1442.8158 1444.2740 1446.4782 1458.2416 1468.0345 1472.0612 1474.4770 1483.5988 1495.0301 1517.7101 1546.4126 1572.2572 1580.8095 1598.8151 1602.5595 1619.7505 1628.6828 1636.5677 2976.0812 2981.3280 2981.8697 2984.3368 3055.3007 3057.1820 3057.5154 3076.5892 3082.7259 3083.7752 3128.1153 3134.3839 3140.7756 3141.4601 3143.5455 3143.8579 3146.4391 3150.3675 3150.9665 3163.9345 3166.5324 3166.6698 7.5043 8.5399 6.9118 8.5193 9.7527 5.8210 5.9977 6.3968 5.8432 4.3497 5.4053 3.2363 3.7693 1.5673 2.7204 4.4308 4.0514 4.2524 3.0879 4.8351 4.2699 5.5264 4.9648 4.3541 3.9906 3.7152 3.8777 4.7447 2.8105 3.4609 3.1879 3.9379 3.3859 3.0159 3.7735 4.2139 4.3757 3.5376 4.4816 3.3916 5.2549 3.4221 3.6750 4.0075 4.3104 5.1559 6.9483 4.9197 3.8536 5.9858 6.5949 2.9982 1.4901 2.7675 3.6549 1.4467 2.8637 3.9688 2.0559 1.5290 2.5197 1.8148 1.5069 1.9500 1.7874 2.5765 2.1993 2.6606 1.5197 1.8008 1.4282 1.4742 1.3621 2.9440 1.9659 1.8562 2.0414 2.5383 1.6397 1.6107 2.7767 1.9454 2.2382 1.6204 1.1602 1.3202 1.4863 1.9455 1.8032 1.4465 2.7130 2.3517 1.4177 1.4846 1.6679 1.4810 1.6411 1.5923 1.3619 1.1959 3.6765 1.5274 1.5326 2.3429 1.8551 3.7361 1.4379 1.9055 1.3584 1.1204 1.8849 2.6908 2.2334 3.1385 1.2520 1.0517 3.5611 1.4115 1.2239 2.4447 7.0626 5.5857 7.4660 7.0408 7.8787 7.4848 6.4501 10.3898 1.0604 1.0677 1.0622 1.0684 1.0580 1.0582 1.0975 1.0937 1.0932 1.0985 1.0860 1.0893 1.0902 1.0911 1.1069 1.0926 1.1062 1.0907 1.0949 1.0955 1.0967 1.0992 0.0007 0.0013 0.0020 0.0052 0.0074 0.0096 0.0153 0.0216 0.0287 0.0249 0.0453 0.0305 0.0430 0.0184 0.0357 0.0618 0.0816 0.0889 0.0694 0.1418 0.1504 0.2213 0.2265 0.2113 0.2635 0.3052 0.3190 0.4069 0.2520 0.3359 0.3605 0.4510 0.4091 0.3809 0.5395 0.6135 0.6823 0.5754 0.7739 0.5946 1.0297 0.6989 0.7810 0.8566 0.9353 1.1413 1.6849 1.3228 1.0886 1.8373 2.0820 0.9714 0.4979 1.0054 1.3880 0.5687 1.1659 1.6289 0.8738 0.6562 1.1004 0.8105 0.7153 0.9720 0.8959 1.3017 1.1714 1.4308 0.8375 0.9955 0.7953 0.8452 0.7944 1.7243 1.1529 1.1103 1.2704 1.6184 1.0497 1.0555 1.8642 1.3685 1.6169 1.2271 0.9236 1.0576 1.1950 1.5929 1.4814 1.2197 2.3039 2.0892 1.2823 1.3897 1.5746 1.4303 1.6142 1.5778 1.3642 1.2029 3.9121 1.6437 1.6620 2.5632 2.0837 4.2366 1.6527 2.2097 1.6547 1.3694 2.3119 3.3070 2.7533 3.9321 1.5897 1.3428 4.5616 1.8305 1.6117 3.3178 9.9509 8.1353 10.9925 10.6040 11.9215 11.5697 10.0806 16.3955 5.5336 5.5912 5.5646 5.6064 5.8188 5.8269 6.0451 6.0995 6.1211 6.1550 6.2612 6.3050 6.3363 6.3445 6.4448 6.3626 6.4526 6.3778 6.4046 6.4613 6.4787 6.4943 0.4259 0.4509 0.5035 1.3421 0.8386 0.4882 2.3018 2.5645 5.4967 3.6825 2.6267 1.9736 1.8253 0.9526 0.3010 1.1093 1.0246 0.5850 0.8274 8.9333 5.3249 3.6581 3.1352 2.0781 8.3789 6.5591 4.0402 0.5554 4.0428 1.5817 0.2111 1.8378 4.2118 18.8165 4.8257 16.6297 6.2069 14.3567 5.6825 6.6781 2.7787 3.0038 12.9987 7.5040 23.2983 4.0437 7.7819 8.8709 0.1996 0.3112 1.2776 2.5714 81.8702 25.2360 6.5567 27.4658 3.1897 42.8788 35.5285 28.2233 32.9129 0.4554 1.0072 117.9064 16.4381 2.8381 13.8594 1.4329 9.0676 26.7133 9.1168 10.8183 0.1495 11.8453 1.9250 4.1886 0.3326 16.2117 8.6048 2.3731 12.2573 4.2067 110.0886 16.2309 13.4919 5.7554 7.4800 28.6765 18.5257 4.7931 113.1149 24.8015 263.7877 5.0798 45.3170 8.4745 104.9514 37.5575 37.7849 22.5766 6.1711 275.3367 272.6407 4.0438 84.2260 4.3701 63.0575 21.4063 20.3263 1.4929 48.9004 14.8535 11.0645 122.7229 51.9103 14.4811 19.3170 12.6416 11.1865 386.7257 122.9168 780.2598 30.5429 35.5846 51.9762 163.0212 372.5548 85.1598 4.4518 25.5123 73.3564 36.0529 20.2759 16.2094 14.3407 1.2690 7.5131 27.9713 6.9605 13.6051 3.9202 5.0207 24.3351 31.1220 13.0383 22.4976 17.3197 11.9943 60.3318 17.3880 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 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