Gaussian 09 GINC-KIMIK2025 CBGUSER 000185141 EM64L-G09RevD.01 11-Oct-2017 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 374.2384999999997 0 1 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23334.inp" -scrdir="/scratch/" chk=000185141.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 000185141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 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 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 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 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 16 16 17 18 18 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 14 15 19 26 22 27 24 28 25 29 8 10 15 9 14 30 11 18 12 31 32 13 19 16 33 34 15 35 36 17 17 20 21 23 37 22 24 38 25 39 23 40 25 41 42 43 44 45 46 47 48 49 50 51 52 1.2099 1.2198 1.3926 1.4557 1.384 1.4552 1.3675 1.4522 1.3873 1.4488 1.4767 1.487 1.4083 1.512 1.5576 1.1294 1.404 1.4034 1.5401 1.1214 1.1122 1.4917 1.4072 1.5031 1.1108 1.1105 1.5116 1.1205 1.1153 1.4868 1.4037 1.4012 1.4069 1.3933 1.0922 1.4107 1.401 1.0904 1.3899 1.0905 1.4032 1.0896 1.427 1.0957 1.0953 1.0926 1.0936 1.0963 1.0952 1.0957 1.096 1.0947 1.0941 1.0936 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 19 22 24 25 8 8 10 7 7 7 9 9 14 8 8 11 7 7 7 12 12 31 9 9 13 10 10 10 16 16 33 11 11 11 15 15 35 1 1 8 2 2 7 12 12 17 14 14 16 9 9 23 3 3 11 16 16 24 17 17 25 4 4 19 18 18 22 5 5 20 6 6 21 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 28 29 10 15 15 9 14 30 14 30 30 11 18 18 12 31 32 31 32 32 13 19 19 16 33 34 33 34 34 15 35 36 35 36 36 8 17 17 7 13 13 17 20 20 16 21 21 23 37 37 11 22 22 24 38 38 25 39 39 19 23 23 22 40 40 20 25 25 21 24 24 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 113.1869 115.0357 118.4944 116.9142 116.6596 122.4625 118.4758 111.6714 113.6875 107.4189 108.2952 109.1561 106.4068 119.9916 119.6018 120.3995 113.3471 107.9297 108.5514 109.7635 110.0468 106.9823 120.5726 119.0993 120.3263 112.3796 108.5715 110.5203 110.9248 109.4972 104.6713 114.7075 110.2505 110.1614 108.499 108.5265 104.1464 118.873 122.7759 118.3499 119.8292 122.2317 117.8833 120.3214 120.1484 119.5187 121.5642 117.8188 120.591 120.5937 119.7612 119.642 117.658 122.0502 120.1629 120.4045 121.0895 118.5037 120.0466 118.8523 121.099 123.7569 115.8691 120.1777 119.5133 121.3094 119.1773 112.7964 127.5063 119.6971 124.8785 115.3902 119.7233 110.3566 102.131 109.5703 111.662 111.366 111.3809 108.7368 111.2411 102.0748 111.2065 111.4284 111.7817 110.0546 101.6924 109.9276 111.7588 111.0998 111.9265 110.6814 110.1932 101.6357 111.8862 111.0509 110.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 19 19 19 27 27 22 22 22 28 28 24 24 24 29 29 25 25 25 10 10 10 15 15 15 8 8 8 15 15 15 8 8 10 10 7 7 14 14 30 30 7 7 9 9 30 30 8 8 18 18 8 8 11 11 7 7 7 31 31 31 32 32 32 9 9 9 19 19 19 9 9 13 13 10 10 33 33 34 34 11 11 35 35 36 36 1 1 8 8 12 12 20 20 12 12 17 17 14 14 16 16 9 9 37 37 3 3 11 11 16 16 38 38 17 17 39 39 4 4 19 19 5 5 20 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 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 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 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 19 19 26 26 26 22 22 27 27 27 24 24 28 28 28 25 25 29 29 29 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 25 11 22 41 42 43 19 23 44 45 46 20 25 47 48 49 21 24 50 51 52 9 14 30 9 14 30 12 31 32 12 31 32 2 13 2 13 11 18 11 18 11 18 1 17 1 17 1 17 13 19 13 19 23 37 23 37 16 33 34 16 33 34 16 33 34 15 35 36 15 35 36 3 22 3 22 17 20 17 20 17 20 2 7 2 7 2 7 16 21 16 21 14 21 14 21 24 38 24 38 25 39 25 39 22 40 22 40 4 23 4 23 5 25 5 25 6 24 6 24 18 40 18 40 6 21 6 21 -111.8391 72.2855 -57.2556 -176.1022 65.7226 57.9452 -127.1533 70.9749 -51.8219 -171.1807 179.6183 -0.5229 -59.7409 -178.3309 62.9416 13.5817 -167.45 56.3645 -67.9251 174.3812 -163.4399 73.6586 -43.7871 34.4411 -88.4603 154.094 -51.4414 -173.228 71.1523 111.4179 -10.3687 -125.9884 172.1499 -10.5053 10.3397 -172.3155 -28.0187 152.9522 97.9045 -81.1245 -146.6417 34.3293 -176.57 3.0377 58.6954 -121.6969 -58.5391 121.0686 -1.3048 179.1893 177.7164 -1.7895 -178.8012 1.8456 2.1738 -177.1793 -39.2434 -162.3223 83.4073 81.5125 -41.5664 -155.8368 -161.0048 75.9163 -38.3541 26.2535 149.0746 -96.5343 -154.2467 -31.4256 82.9655 -176.1986 -0.2419 4.2943 -179.749 70.9909 -110.2483 -167.2609 11.4999 -52.2349 126.526 156.8854 -20.3916 33.1261 -144.1508 -79.4506 103.2725 128.2796 -49.8755 -51.3119 130.5331 -0.8053 177.2991 -179.5739 -1.4694 -178.304 2.2521 0.4668 -178.9771 179.538 0.0617 1.3642 -178.1122 -0.4802 179.5983 178.8737 -1.0478 -7.6119 177.6955 176.6137 1.9211 -179.5021 0.6269 -0.0441 -179.915 178.6734 -0.2533 -1.8622 179.2111 -176.6527 3.2706 -1.5556 178.3676 0.3895 179.4149 -179.7605 -0.7351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 312 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= 24310 NPrTT= 124929 LenC2= 20186 LenP2D= 61816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.74D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00129 0.00381 0.00584 0.00678 0.00906 0.00952 0.01011 0.01106 0.01256 0.01334 0.01435 0.01509 0.01548 0.01613 0.01711 0.01777 0.01892 0.01931 0.01980 0.01984 0.02016 0.02074 0.02082 0.02092 0.02116 0.02126 0.02134 0.02152 0.02443 0.02764 0.03161 0.03784 0.03932 0.04271 0.04798 0.05385 0.05755 0.05922 0.06261 0.06744 0.07383 0.08850 0.09385 0.09689 0.09966 0.10025 0.10050 0.10059 0.10084 0.10570 0.10606 0.10672 0.10697 0.11334 0.11919 0.15068 0.15882 0.15909 0.15944 0.15984 0.15996 0.16000 0.16000 0.16002 0.16003 0.16013 0.16022 0.16030 0.16082 0.16141 0.16182 0.16951 0.17067 0.19407 0.20648 0.22269 0.22395 0.22573 0.23348 0.23689 0.23892 0.24200 0.24331 0.24699 0.24922 0.24973 0.24987 0.25015 0.25083 0.25958 0.26360 0.26967 0.27795 0.29508 0.29906 0.30534 0.30691 0.30875 0.31399 0.31487 0.31713 0.31964 0.32101 0.32380 0.32511 0.32588 0.33166 0.33637 0.33884 0.33978 0.34096 0.34104 0.34189 0.34210 0.34230 0.34246 0.34306 0.34365 0.34416 0.34481 0.34565 0.34726 0.34851 0.34901 0.35083 0.36980 0.37598 0.38303 0.38684 0.39295 0.39605 0.41373 0.41616 0.42329 0.42974 0.44234 0.44668 0.44812 0.44896 0.45635 0.46461 0.46579 0.47533 0.49189 0.50192 0.53193 0.66084 0.84005 0.97450 RFO step: Lambda=-7.80617037D-08. 1 2 3 0.00117438 0.00000205 0.00000000 0.00000112 0.00000073 0.00000073 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 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2.13085 2.00089 1.86846 1.91422 1.90818 1.92225 1.84244 1.97287 1.94825 1.91346 1.88315 1.87677 1.86483 2.08694 2.11455 2.08053 2.12899 2.13462 2.01957 2.16500 2.06010 2.05789 2.20079 2.00757 2.07472 2.09512 2.09658 2.09147 2.07141 2.11719 2.09398 2.15316 2.09929 2.03072 2.14186 2.02664 2.11456 2.12656 2.06277 2.09270 2.09430 2.12456 2.06426 1.99813 2.21607 2.06800 2.16338 2.04945 2.07020 1.93235 1.83939 1.92283 1.93141 1.91646 1.92029 1.91949 1.93766 1.83901 1.91744 1.91799 1.93100 1.93408 1.81483 1.93883 1.92521 1.91203 1.93742 1.93889 1.94103 1.83347 1.91267 1.91843 1.91810 -2.00864 1.17010 -1.03901 -3.12805 1.08430 1.11601 -2.07732 1.12816 -0.99766 -3.08882 2.76349 -0.42699 -0.88141 -2.94974 1.24834 -0.00813 -3.13134 1.06239 -1.07307 3.13589 -2.53629 1.58120 -0.45367 0.71850 -1.44720 2.80112 -0.54019 -2.67102 1.58264 2.49017 0.35934 -1.67018 3.05005 -0.09106 0.02238 -3.11874 -0.66080 2.50617 1.46391 -1.65230 -2.73564 0.43133 2.24598 -0.84451 0.09271 -2.99778 -2.00032 1.19238 0.00606 -3.12706 3.12267 -0.01044 -3.13907 -0.00214 0.02871 -3.11755 -0.92639 -3.04598 1.24640 1.15913 -0.96047 -2.95127 -3.05985 1.10374 -0.88706 0.62674 2.75356 -1.46677 -2.52357 -0.39675 1.66611 -3.13507 -0.03011 0.01531 3.12027 1.06664 -2.09667 -3.11883 0.00104 -1.10189 2.01799 2.55866 -0.58341 0.39567 -2.74640 -1.61012 1.53100 3.03771 -0.08809 -0.15582 3.00157 -0.02621 3.09904 3.13708 -0.02086 -3.11553 0.03217 0.00570 -3.12979 3.13584 0.01045 0.00883 -3.11656 -0.00598 3.12348 3.14027 -0.01346 -0.03756 -3.12655 -3.14154 0.05266 3.11888 0.02172 -0.02859 -3.12575 -3.10426 0.01874 0.02034 -3.13985 -3.12537 0.02794 -0.03448 3.11883 -0.00003 -3.12425 3.09094 -0.03328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000011 0.007028 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.827274e-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 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 16 16 17 18 18 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 14 15 19 26 22 27 24 28 25 29 8 10 15 9 14 30 11 18 12 31 32 13 19 16 33 34 15 35 36 17 17 20 21 23 37 22 24 38 25 39 23 40 25 41 42 43 44 45 46 47 48 49 50 51 52 1.2674 1.2688 1.4163 1.4828 1.4148 1.4823 1.3912 1.4783 1.4064 1.4672 1.4835 1.4758 1.3943 1.5169 1.569 1.1055 1.4149 1.4096 1.5484 1.1038 1.1094 1.5157 1.4139 1.5215 1.1048 1.1084 1.5338 1.1 1.1109 1.497 1.4329 1.4107 1.4244 1.411 1.0958 1.4253 1.4138 1.0949 1.4024 1.0942 1.4106 1.0942 1.4348 1.1048 1.1006 1.1063 1.1066 1.1046 1.1007 1.1039 1.1008 1.1002 1.1065 1.1067 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 19 22 24 25 8 8 10 7 7 7 9 9 14 8 8 11 7 7 7 12 12 31 9 9 13 10 10 10 16 16 33 11 11 11 15 15 35 1 1 8 2 2 7 12 12 17 14 14 16 9 9 23 3 3 11 16 16 24 17 17 25 4 4 19 18 18 22 5 5 20 6 6 21 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48 6 6 6 50 50 51 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 28 29 10 15 15 9 14 30 14 30 30 11 18 18 12 31 32 31 32 32 13 19 19 16 33 34 33 34 34 15 35 36 35 36 36 8 17 17 7 13 13 17 20 20 16 21 21 23 37 37 11 22 22 24 38 38 25 39 39 19 23 23 22 40 40 20 25 25 21 24 24 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 114.3135 114.8448 121.907 117.0861 118.9018 121.2341 119.5435 111.2498 108.3375 108.0304 112.4392 108.7884 107.8474 117.339 122.0791 120.5655 112.4474 106.6473 110.0147 111.1659 108.9471 107.4894 118.4634 119.4484 122.0864 114.6472 107.0581 109.6761 109.3276 110.1339 105.5621 113.047 111.6259 109.6393 107.891 107.5282 106.8393 119.5787 121.1552 119.199 121.9835 122.2992 115.7173 124.049 118.0306 117.9092 126.1022 115.0207 118.871 120.0427 120.1241 119.8326 118.6842 121.3031 119.9785 123.3688 120.2767 116.3537 122.7203 116.1175 121.1552 121.8495 118.1834 119.9012 119.9949 121.7295 118.2721 114.4876 126.9689 118.4847 123.9544 117.4217 118.6151 110.7155 105.3901 110.1715 110.6638 109.7989 110.0263 109.9793 111.0198 105.3657 109.8562 109.8937 110.6434 110.8189 103.9804 111.0806 110.3049 109.5521 111.0097 111.0885 111.2142 105.0499 109.5873 109.9166 109.9012 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 19 19 19 27 27 22 22 22 28 28 24 24 24 29 29 25 25 25 10 10 10 15 15 15 8 8 8 15 15 15 8 8 10 10 7 7 14 14 30 30 7 7 9 9 30 30 8 8 18 18 8 8 11 11 7 7 7 31 31 31 32 32 32 9 9 9 19 19 19 9 9 13 13 10 10 33 33 34 34 11 11 35 35 36 36 1 1 8 8 12 12 20 20 12 12 17 17 14 14 16 16 9 9 37 37 3 3 11 11 16 16 38 38 17 17 39 39 4 4 19 19 5 5 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 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 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 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 19 19 26 26 26 22 22 27 27 27 24 24 28 28 28 25 25 29 29 29 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 25 25 25 11 22 41 42 43 19 23 44 45 46 20 25 47 48 49 21 24 50 51 52 9 14 30 9 14 30 12 31 32 12 31 32 2 13 2 13 11 18 11 18 11 18 1 17 1 17 1 17 13 19 13 19 23 37 23 37 16 33 34 16 33 34 16 33 34 15 35 36 15 35 36 3 22 3 22 17 20 17 20 17 20 2 7 2 7 2 7 16 21 16 21 14 21 14 21 24 38 24 38 25 39 25 39 22 40 22 40 4 23 4 23 5 25 5 25 6 24 6 24 18 40 18 40 6 21 6 -115.0131 67.1169 -59.6247 -179.3212 62.025 63.882 -119.0769 64.6018 -57.1929 -177.0131 158.1641 -24.6891 -50.2954 -168.8016 71.7301 -0.5949 -179.4941 60.9681 -61.3836 179.7687 -145.3286 90.5915 -25.9881 41.2045 -82.8754 160.545 -30.8937 -152.9868 90.7332 142.6857 20.5927 -95.6873 174.7104 -5.2667 1.2847 -178.6924 -37.8829 143.5845 83.84 -94.6926 -156.7703 24.697 128.5893 -48.468 5.2237 -171.8337 -114.713 68.2297 0.3666 -179.1495 178.9227 -0.5935 -179.8653 -0.1409 1.6485 -178.627 -53.1058 -174.5515 71.385 66.3895 -55.0562 -169.1198 -175.3388 63.2155 -50.8481 35.8798 157.7368 -84.0764 -144.6175 -22.7605 95.4263 -179.632 -1.733 0.8701 178.7691 61.0895 -120.1614 -178.715 0.0341 -63.1589 115.5902 146.6407 -33.3824 22.709 -157.314 -92.2008 87.7762 174.1407 -4.9477 -8.8498 172.0618 -1.5072 177.5495 179.7423 -1.201 -178.4981 1.8537 0.3291 -179.3192 179.6628 0.6149 0.5039 -178.544 -0.352 178.9544 179.9228 -0.7709 -2.1468 -179.1382 -179.9895 3.019 178.6596 1.253 -1.6793 -179.0859 -177.8002 1.0867 1.2009 -179.9122 -179.0698 1.6001 -1.9691 178.7008 -0.0084 -178.9682 177.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.2384999999997 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2914957 0.0988301 0.0910951 -18.72321 -14.02453 -9.99134 -9.98952 -9.97155 -9.97045 -9.95827 -9.95812 -9.95687 -9.95500 -9.94483 -9.93651 -9.93610 -9.93226 -9.91888 -9.91842 -9.91643 -9.91482 -9.91188 -9.90829 -9.90767 -9.90277 -9.90233 -9.90110 -0.99840 -0.98865 -0.98442 -0.97847 -0.96453 -0.96367 -0.86095 -0.79781 -0.78999 -0.73370 -0.71856 -0.71465 -0.70452 -0.68336 -0.67122 -0.66000 -0.64526 -0.63476 -0.62420 -0.60523 -0.58758 -0.56864 -0.55032 -0.54403 -0.53448 -0.51171 -0.49618 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-0.03533 -0.00284 -0.01964 0.04120 0.01570 -0.01377 0.06715 -0.02026 0.00712 0.02906 0.00504 -0.00548 -0.01287 0.01123 -0.02330 -0.02847 -0.01519 -0.01762 -0.01110 0.00133 -0.03097 0.03440 -0.01790 0.02240 0.01058 0.00479 -0.05941 -0.01494 0.00341 -0.02168 0.02168 -0.08774 0.02972 0.09563 0.03652 0.03909 0.04366 0.00282 -0.03301 -0.10060 -0.08558 -0.01060 -0.01551 -0.05481 0.09025 -0.18821 -0.10561 -0.04886 0.11519 -0.02059 -0.05305 0.10871 0.11737 0.11263 0.00684 0.05360 0.10727 0.02758 0.09690 -0.11704 -0.05503 0.20303 -0.21925 0.06782 -0.32657 -0.61028 0.23329 0.49091 0.08366 0.28907 0.27133 0.00820 0.21184 0.31967 0.06918 -0.32889 -0.19353 -0.07969 0.15617 0.18648 -0.22735 0.09965 0.14264 0.42349 -0.12419 0.49396 0.06199 0.10913 -0.06841 -0.33069 -0.14409 -0.12952 0.04148 0.12901 0.03854 0.00365 0.03582 0.02135 -0.01138 -0.03165 0.06594 -0.11216 0.14890 0.00376 -0.00065 -0.00367 0.02016 0.00027 -0.00037 0.00017 0.00475 -0.00594 -0.00076 0.00006 0.00392 0.00158 -0.00088 -0.00061 0.00102 -0.00138 -0.00011 -0.00412 0.00135 0.00405 -0.00083 0.00041 0.00057 0.00685 -0.00231 -0.00360 0.00498 -0.00215 0.00006 -0.00001 0.00001 -0.00002 -0.00012 -0.00007 0.00000 0.00016 0.00102 -0.00015 -0.00036 0.00019 0.00249 0.00014 0.00003 0.00006 0.00016 0.00001 0.00018 0.00010 0.00060 0.00007 -0.00156 0.00172 0.00035 0.00022 0.00020 0.00013 0.00009 -0.00313 0.00182 -0.00079 0.00527 -0.00106 0.00016 -0.00291 -0.00003 -0.00182 -0.00291 -0.00379 -0.00161 0.00154 0.00237 0.00145 0.01011 -0.00648 0.00930 -0.00571 0.00723 0.00617 0.01680 0.00532 0.00302 -0.00305 -0.00780 -0.01545 -0.01127 -0.00024 -0.00619 0.01131 0.01456 -0.00563 0.00171 -0.02077 0.00072 0.01409 -0.00523 -0.02076 -0.02091 0.03134 0.07885 0.04518 -0.04217 0.06450 0.02511 0.08135 -0.06830 -0.02171 -0.01755 -0.02586 0.02124 0.02349 0.01539 -0.01512 0.01284 0.02769 -0.04215 0.06956 -0.04838 -0.02343 -0.04361 0.00015 0.01137 0.00211 -0.02138 -0.04212 0.00283 0.00234 0.00180 -0.01485 -0.00372 -0.00297 0.00498 -0.00339 -0.00686 0.01582 0.03186 -0.00082 -0.00802 0.00637 -0.02147 -0.02787 -0.02147 -0.16439 0.23669 -0.22003 -0.34556 -0.11418 0.03735 -0.38381 -0.39088 0.32732 0.19888 -0.18387 0.14603 0.04036 -0.20875 -0.06771 0.25316 0.00539 0.38642 -0.53363 -0.97213 0.59673 -0.81263 -0.05504 0.57043 -0.27256 -0.03293 -0.32096 0.04819 -0.08224 -0.16273 -0.26340 -0.01578 -0.02932 0.01809 0.07869 0.30327 -0.03589 0.09942 0.23037 -0.11043 -0.00137 -0.02242 0.07534 -0.13273 -0.31728 0.13898 0.50681 0.07541 -0.41077 0.83164 0.16462 0.34037 0.17557 0.03828 -0.27196 0.47943 -0.13147 -0.04387 0.06175 -0.09796 0.10004 0.09296 -0.04811 0.35050 0.15132 0.01500 -0.27315 0.14699 -0.86975 0.78685 -0.09888 0.13037 0.23868 0.17040 -0.57630 -0.51577 -0.28921 -0.34433 -0.20500 -0.03809 0.09615 0.31390 -0.01195 0.10973 -0.32944 0.06897 -0.39540 -0.17204 -0.80825 0.28368 -0.29765 -0.21595 0.01313 -0.20529 0.29348 0.34317 -0.19418 0.72606 -0.12371 -0.00402 0.18652 0.15886 0.17122 -0.03886 0.06344 0.05751 -0.34530 -0.09638 0.09249 0.12476 0.03776 0.02787 0.18384 -0.17021 0.06805 0.09250 -0.07306 0.19601 0.12487 0.32842 -0.16545 0.44246 0.33751 -0.21975 0.07427 0.13911 -0.07063 0.20496 0.61647 0.19864 0.69953 0.45612 -0.31275 -0.00072 -0.13249 -0.34607 0.66159 0.40692 0.22491 -0.45576 0.12021 0.25669 -0.35336 -0.29457 0.21215 0.21195 -0.23326 -0.27289 -0.05285 -0.03802 -0.09499 -0.10887 -0.07977 0.54551 -0.26971 0.49420 1.56898 -0.31503 -0.59735 -0.11724 -0.21804 -0.32872 0.18602 -0.36422 -0.46204 -0.21841 0.90449 0.44932 0.40999 -0.23856 -0.46093 0.56363 -0.29066 -0.44694 -1.02155 0.24889 -1.24829 -0.06276 -0.22280 0.12666 0.60563 0.28281 0.12149 0.02119 -0.02148 0.08201 0.04302 -0.07711 0.07288 0.12410 0.05149 -0.06350 0.14778 -0.23373 -0.02463 -0.00499 0.02357 -0.12351 -0.01532 0.01566 -0.00018 -0.02726 0.04637 0.00829 0.00141 -0.03030 -0.01484 0.00466 0.00222 -0.00951 0.01973 -0.02373 0.05421 -0.03345 -0.07137 0.01165 -0.00097 0.00168 0.00021 0.01299 -0.00051 -0.00385 0.00396 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.4007 3.1604 1.3941 3.4774 -150.5054 -143.6814 -188.1781 5.1915 7.1541 -7.0976 10.2829 17.1069 -27.3898 5.1915 7.1541 -7.0976 -59.4590 59.2835 35.4120 28.0283 85.1359 -19.4428 -12.7684 46.8013 12.4134 35.9000 -10425.0229 -2767.0398 -1980.0130 413.2805 161.5279 199.8437 -18.2539 16.0699 -84.1252 -2171.2103 -2175.8326 -783.9227 -86.6350 80.5181 131.8940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2384999999997 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662244 0.0787244 0.0742689 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= 320 320 321 323 324 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 24310 NPrTT= 124929 LenC2= 19423 LenP2D= 59341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.86D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 317 317 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1356.00452618111 -1356.13959430987 -0.135068128756 -1356.25173337229 -0.112139062417 -1355.50993217221 0.741801200073 -1356.38524863889 -0.875316466674 -1356.44179748798 -0.056548849097 -1356.44542809919 -0.003630611211 -1356.44571509503 -0.000286995839 -1356.44573601850 -0.000020923465 -1356.44574313758 -0.000007119081 -1356.44619687105 -0.000453733473 -1356.44621108499 -0.000014213942 -1356.44620909314 0.000001991848 -1356.44621129244 -0.000002199300 -1356.44621136453 -0.000000072090 -1356.44621136618 -0.000000001643 -1356.44621136637 -0.000000000194 -1356.44621136649 -0.000000000122 -1356.44621136643 0.000000000067 -1356.44621137 19 1.351478789374e+03 -8.874084259146e+03 3.313496862240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 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. 1.57659527e-01 1.24339090e+00 5.48478992e-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 8 8 8 8 8 8 7 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 1 -0.017205460 0.023309458 0.073397474 0.028592933 -0.008423944 -0.064292852 -0.003064599 -0.003706468 -0.008105918 -0.001672986 0.009957814 0.004407050 0.005351075 -0.000884223 -0.002985757 -0.001871430 0.006223650 0.003183658 0.005598582 0.004068246 0.005551635 -0.000254259 -0.016560371 -0.005891554 0.001114399 -0.005148721 0.002534459 -0.010633553 -0.006604830 -0.014690893 -0.002205592 -0.002420118 0.004382618 0.004498714 -0.010097613 0.008343009 -0.003750712 0.012117914 -0.013220779 0.017676180 -0.023610149 -0.057813072 -0.019265409 -0.004012361 0.050833325 0.005758324 -0.009285023 -0.007845934 -0.007481433 0.005274544 0.000812758 0.002872089 -0.006840278 0.008178482 0.002071153 -0.011712202 0.004289839 -0.008143743 -0.001774952 0.004470431 -0.003751023 0.000938520 0.005893108 0.005053898 -0.002706414 0.009390677 0.000524185 0.000394294 0.003222110 -0.007398054 -0.011208075 0.000058262 0.009107381 -0.005140896 -0.008271277 -0.005228214 0.002175664 -0.010527740 -0.007255696 0.008582554 0.001506958 0.014930833 -0.000359458 -0.010198839 0.009311447 0.005860598 -0.006622424 0.001515023 0.010624343 -0.004369459 -0.006202043 0.004890631 0.010267827 0.001419900 0.001698662 0.000141615 -0.002851836 0.002871135 -0.000594475 -0.001919137 0.000667944 -0.000933602 0.006313943 -0.003890429 0.007956598 0.000883345 -0.003744547 -0.000149777 0.000483593 -0.001756886 0.000239573 0.002113887 -0.000778265 -0.000318673 -0.001154639 0.001270347 0.001588860 -0.002627562 0.001088577 0.001107491 -0.002459071 0.005057323 0.004188820 0.000400401 0.009763468 -0.000521930 0.007036084 0.005846596 0.002276506 -0.005663963 -0.006279981 -0.002866017 -0.000999059 -0.000536220 -0.005033657 -0.007659960 0.000023180 -0.005785185 0.002751142 0.004535424 -0.001256827 0.005203435 0.005673111 -0.001269631 0.003861565 0.004679850 0.000835389 -0.002237621 -0.000752726 0.007981054 -0.008048173 0.004423490 0.001440767 -0.003438282 0.006217815 0.005085920 0.073397474 0.012221868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.47605944732 -1356.47611198552 -0.000052538204 -1356.47611273745 -0.000000751928 -1356.47611229404 0.000000443406 -1356.47615820527 -0.000045911222 -1356.47616738892 -0.000009183649 -1356.47616407410 0.000003314816 -1356.47616806645 -0.000003992349 -1356.47616823149 -0.000000165044 -1356.47616823707 -0.000000005573 -1356.47616823717 -0.000000000099 -1356.47616823728 -0.000000000117 -1356.47616823726 0.000000000024 -1356.47616824 13 1.350067593463e+03 -8.701950768327e+03 3.228425925099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806307 -18.801933 -18.780162 -18.779198 -18.754063 -18.724273 -14.034010 -9.992914 -9.989844 -9.982966 -9.979005 -9.960460 -9.960010 -9.958947 -9.958286 -9.949154 -9.939104 -9.937672 -9.937284 -9.932653 -9.924443 -9.919699 -9.918659 -9.916575 -9.915299 -9.913001 -9.907843 -9.905325 -9.904226 -0.986976 -0.969271 -0.962333 -0.951444 -0.941903 -0.939504 -0.863667 -0.794988 -0.783836 -0.733685 -0.715526 -0.709862 -0.702013 -0.681677 -0.666338 -0.656593 -0.644411 -0.634159 -0.617797 -0.606429 -0.591960 -0.566038 -0.547267 -0.541026 -0.536492 -0.514717 -0.493893 -0.479385 -0.474041 -0.464862 -0.460769 -0.454090 -0.436880 -0.431280 -0.426555 -0.425207 -0.416631 -0.410614 -0.409018 -0.407593 -0.403938 -0.399404 -0.393795 -0.389679 -0.388401 -0.384242 -0.378749 -0.376311 -0.369791 -0.366181 -0.359866 -0.358583 -0.345223 -0.343890 -0.340202 -0.333396 -0.327890 -0.322178 -0.318891 -0.313824 -0.307181 -0.298625 -0.296473 -0.293574 -0.283170 -0.276861 -0.269278 -0.248915 -0.226860 -0.223037 -0.220379 -0.210126 -0.199264 -0.195552 -0.191762 -0.189990 -0.094534 -0.039478 -0.036840 -0.036606 -0.015683 -0.009788 0.016661 0.031578 0.047425 0.056188 0.068364 0.080665 0.082330 0.086101 0.090800 0.093580 0.105312 0.109504 0.112769 0.113501 0.118834 0.126917 0.130529 0.134248 0.140191 0.145541 0.149504 0.152077 0.158171 0.158996 0.162221 0.165136 0.166757 0.168226 0.172553 0.174259 0.175023 0.177312 0.178835 0.182747 0.184955 0.191181 0.195279 0.203687 0.206546 0.211576 0.213541 0.223541 0.224900 0.229545 0.235888 0.236638 0.239472 0.245608 0.250684 0.252054 0.258892 0.259863 0.270618 0.274365 0.278640 0.282978 0.287891 0.292170 0.295983 0.298255 0.302855 0.306161 0.314119 0.314277 0.319162 0.325065 0.326733 0.331027 0.342405 0.350111 0.352557 0.356109 0.361582 0.365372 0.370837 0.373791 0.382877 0.389452 0.391516 0.396279 0.403551 0.404063 0.408709 0.410619 0.417655 0.420460 0.428915 0.433485 0.440222 0.445258 0.450810 0.465013 0.468871 0.475343 0.477572 0.478447 0.492960 0.498972 0.505933 0.512156 0.524899 0.529890 0.539363 0.545282 0.561985 0.565170 0.572029 0.577835 0.585168 0.595291 0.602278 0.604797 0.616092 0.625167 0.633940 0.643035 0.661372 0.670595 0.693699 0.695925 0.705665 0.721523 0.737928 0.741565 0.750868 0.763745 0.789261 0.792316 0.806010 0.810894 0.814088 0.832402 0.839508 0.851295 0.857515 0.864374 0.870905 0.873062 0.881791 0.885099 0.897364 0.910305 0.913309 0.927897 0.930987 0.941131 0.952869 0.958092 0.961717 0.987415 0.994951 1.001089 1.005879 1.009398 1.031958 1.040357 1.045449 1.053903 1.062155 1.072405 1.076206 1.083686 1.095395 1.106081 1.108979 1.116126 1.122451 1.139089 1.144008 1.145648 1.152487 1.167722 1.179878 1.187765 1.195938 1.201276 1.212878 1.228006 1.235333 1.240697 1.259355 1.282353 1.300141 1.359804 1.361485 1.395631 1.425839 1.445899 1.447781 1.582474 1.693094 1.727954 1.751147 1.754244 1.778419 1.798887 22.264921 22.377392 22.475720 22.504166 22.507995 22.518014 22.526381 22.537400 22.564828 22.584545 22.599150 22.600773 22.637858 22.651263 22.669812 22.682382 22.698689 22.709649 22.731202 22.738370 22.798835 22.820732 31.519860 41.543437 41.551165 41.552760 41.564632 41.570802 41.585450 29.116479 29.116625 29.117534 29.117533 29.116633 29.117606 22.045758 15.957481 15.954304 15.955922 15.955356 15.958267 15.955413 15.955395 15.954588 15.958397 15.958448 15.958532 15.958078 15.954627 15.952858 15.955856 15.952555 15.952682 15.952318 15.952891 15.954290 15.954166 15.954250 2.478891 2.622481 2.430059 2.550550 2.612461 2.427512 2.069223 1.555416 1.597202 1.544924 1.709546 1.629653 1.669248 1.659409 1.702954 1.619979 1.622676 1.652716 1.609668 1.702299 1.621486 1.595838 1.641530 1.536909 1.587535 1.645120 1.552079 1.474453 1.526468 1.479075 1.508774 1.398775 1.582390 1.382168 1.222659 1.398411 1.294860 1.428597 1.359800 1.331308 1.239945 1.209818 1.454859 1.364804 1.323201 1.226013 1.235930 1.342762 1.640941 1.311236 1.276233 1.583057 1.815379 1.321526 1.439687 1.519705 1.497177 1.595220 1.798456 1.503745 2.003071 1.697065 1.846483 1.751579 1.804217 1.873884 1.864693 2.020248 1.830293 1.878105 1.714986 2.075273 1.788149 2.020203 2.161218 2.204691 1.902074 1.583965 1.577321 1.623094 2.136702 1.847342 1.993503 1.987728 1.960343 1.870751 1.387509 1.322085 1.731672 1.482962 1.526448 1.616811 1.302136 1.257001 1.474039 1.490731 1.543603 1.276345 1.344080 1.534865 1.563433 1.501728 1.449414 1.441344 1.224300 1.376307 1.457958 1.311995 1.649921 1.375737 1.441373 1.314291 1.417731 1.308075 1.505621 1.325657 1.770149 1.461413 1.866587 1.527003 1.829322 1.658156 1.613547 1.689644 1.702296 1.684328 1.481072 1.262813 1.291684 1.849153 1.517726 1.459431 1.719923 1.504401 1.474819 1.312251 1.796039 1.514572 1.424733 2.066996 2.035642 1.785047 1.821222 1.934053 1.942818 1.777849 2.042828 1.805095 1.775485 2.013498 1.870104 1.911894 1.923284 2.114025 1.721997 1.957602 1.954858 2.038736 1.825400 1.904334 1.704422 1.931816 1.690297 2.261954 1.895033 2.165912 2.151542 2.050557 2.025060 2.276636 2.143476 2.088976 2.010778 1.942978 2.168697 2.215660 2.116794 2.191705 2.087650 2.229327 2.237369 1.909481 1.960146 2.050893 2.095460 2.279061 2.006694 2.178704 2.197277 2.650322 2.136693 2.106427 3.090743 2.340155 2.652289 2.654625 2.160568 2.261053 2.302420 2.088946 2.399272 2.283047 2.420473 2.353122 2.444095 2.522477 2.624990 2.485219 2.570926 2.326299 2.605381 2.662477 2.688484 2.615268 2.607064 2.695511 2.687129 2.646724 2.665288 2.806498 2.776702 2.927194 2.842501 2.746768 2.696731 2.698039 2.798002 2.827385 2.795243 2.777823 2.691935 2.813692 2.927066 2.786855 2.893071 2.644874 2.714554 2.668983 2.725961 2.888055 2.664827 2.659320 2.739170 2.712717 2.777692 2.819972 2.733976 2.773443 2.914502 2.914904 2.712787 2.817840 2.894284 2.802419 2.756148 2.864214 2.808932 2.761022 2.787729 2.975377 3.057237 3.149599 3.080946 3.061784 3.085662 2.880228 2.924637 3.158263 3.058639 2.999295 3.096409 3.598434 5.180534 5.397365 5.259355 5.392048 5.397943 5.394185 57.411724 57.405710 57.402155 57.397852 57.394695 57.391363 57.405055 57.392630 57.402950 57.410957 57.408056 57.407212 57.397815 57.400639 57.395442 57.403552 57.396918 57.393590 57.399377 57.397752 57.386948 57.391053 80.073756 105.842663 105.841252 105.842405 105.842894 105.841182 105.840592 1.350067593463D+03 PT21236.400S 2017-10-11T02:37:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13244 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13253 0.85913 0.97502 0.86885 1.31026 1.07695 0.97975 0.41861 0.25672 0.33642 1.13252 0.85919 0.97198 0.86262 1.12775 1.18869 1.06107 0.39754 0.41525 0.25569 1.13232 0.85943 0.93901 0.91760 1.30646 0.99280 1.12792 0.43694 0.21289 0.37683 1.13233 0.85941 0.94053 0.91668 0.97175 1.24485 1.20830 0.19140 0.44892 0.38676 1.13230 0.85941 0.94283 0.89812 0.98554 1.16016 1.28813 0.18318 0.35551 0.46293 1.13231 0.85939 0.94131 0.90842 1.16486 0.98491 1.28386 0.37606 0.18092 0.45399 1.15922 0.83103 0.81993 0.70893 1.09879 1.03333 0.94089 0.32952 0.20439 0.04152 1.17430 0.81379 0.71819 0.77482 0.89921 0.92019 0.80001 0.07141 0.15296 0.05269 1.17431 0.81377 0.74816 0.42075 0.87175 0.82950 0.90850 -0.12499 0.05403 -0.17888 1.17430 0.81424 0.73282 0.62303 0.84733 0.84661 0.94465 0.11526 0.12681 0.13479 1.17433 0.81373 0.74893 0.43252 0.89146 0.82013 0.89034 -0.08549 0.13933 -0.05731 1.17424 0.81410 0.72071 0.70787 0.90064 0.88777 0.89627 0.21458 0.16817 0.16701 1.17417 0.81409 0.71885 0.72897 0.89839 0.89360 0.92379 0.20665 0.14707 0.19331 1.17465 0.81351 0.78672 0.40904 0.91445 0.83940 0.69734 0.04897 0.07097 0.18415 1.17455 0.81408 0.78850 0.25051 0.80169 0.83133 0.84293 0.15008 0.09525 0.04807 1.17438 0.81382 0.75427 0.41127 0.91596 0.89382 0.77061 -0.17095 -0.24753 0.15383 1.17431 0.81375 0.74232 0.52105 0.89024 0.90465 0.82143 -0.03380 -0.18843 0.20408 1.17435 0.81402 0.74928 0.56150 0.90294 0.81520 0.90514 0.14680 0.25830 0.14835 1.17438 0.81378 0.75910 0.39115 0.90772 0.83228 0.80861 0.05380 0.17221 0.08065 1.17432 0.81397 0.74744 0.57517 0.91797 0.91468 0.80486 0.14502 0.25017 0.25431 1.17429 0.81391 0.74357 0.58748 0.90544 0.94269 0.79232 0.10341 0.18980 0.25472 1.17442 0.81389 0.76432 0.35978 0.77223 0.83364 0.93321 0.00423 0.13835 0.00967 1.17436 0.81403 0.74893 0.56309 0.91396 0.80289 0.90675 0.07996 0.20872 0.16604 1.17444 0.81389 0.77257 0.33771 0.77325 0.94029 0.81954 -0.03049 0.00626 0.18309 1.17439 0.81390 0.76488 0.33691 0.90020 0.80738 0.84461 0.01136 -0.06940 0.19125 1.17438 0.81429 0.74677 0.69634 0.95913 0.69134 0.97453 0.19976 0.06643 0.20384 1.17438 0.81431 0.74663 0.69645 0.84116 0.92596 0.85890 0.13936 0.18861 0.14408 1.17438 0.81429 0.75249 0.68118 0.83056 0.83029 0.96377 0.13566 0.12051 0.19376 1.17435 0.81430 0.74885 0.69078 0.93818 0.75212 0.94228 0.19606 0.10025 0.17858 0.51372 0.23302 0.50601 0.22664 0.51333 0.25259 0.51384 0.23049 0.51321 0.26847 0.50424 0.20398 0.50288 0.23752 0.51648 0.24446 0.51186 0.22837 0.50772 0.19712 0.51149 0.23757 0.50977 0.23619 0.51410 0.25604 0.51265 0.26238 0.51280 0.26511 0.50920 0.23369 0.51414 0.25783 0.51232 0.26168 0.51376 0.25660 0.51118 0.24003 0.51103 0.25534 0.51118 0.25817 0.51304 0.24478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O N 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 H -0.214235 -0.272302 -0.302202 -0.300940 -0.268121 -0.286027 -0.167552 -0.377571 0.483102 -0.359831 0.232018 -0.651364 -0.698883 0.060797 0.203015 0.530515 0.150386 -0.475877 0.006327 -0.597916 -0.507635 0.196274 -0.378722 0.209440 0.224529 -0.526807 -0.529823 -0.496887 -0.535738 0.253266 0.267350 0.234083 0.255678 0.218326 0.291781 0.259602 0.239063 0.259771 0.295156 0.250945 0.254041 0.229858 0.224972 0.222081 0.257118 0.228027 0.226009 0.229642 0.248791 0.233638 0.230651 0.242183 0.00000 8.64439393e-01 4.41832364e-01 9.54479838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1972 1.1230 2.4260 3.4604 -137.6589 -148.1666 -185.8609 9.4039 2.2399 -8.9729 19.5699 9.0622 -28.6321 9.4039 2.2399 -8.9729 -5.2296 33.2404 101.4011 25.9467 87.3832 -48.4056 3.8384 21.7445 11.4327 45.7941 -12865.7055 -2070.9540 -1836.4649 563.9469 -219.6776 166.2333 -129.5665 -350.6998 -264.3200 -2624.8466 -2802.8491 -643.4133 -88.3848 -1.9088 84.0590 0 -1356.4761682 6.829E-9 1.537E-5 14.5497329,6.7375288,-21.2872617,6.9915932,1.6652985,-6.6711351 C01 [X(C22H23N1O6)] 0.8644394 0.4418324 0.9544798 @ -0.000010467 0.000028516 0.000031754 0.000001794 -0.000009022 -0.000018367 0.000016524 0.000010179 -0.000009121 0.000002040 0.000008961 0.000008474 0.000025526 -0.000014407 -0.000035239 -0.000000895 -0.000001430 -0.000067947 0.000012118 0.000059896 -0.000015883 -0.000004982 -0.000013446 0.000017184 0.000003999 -0.000003878 0.000009324 0.000002682 -0.000016084 -0.000003197 -0.000000996 -0.000003696 -0.000007782 0.000006245 0.000010833 0.000014024 0.000025312 0.000009418 -0.000007824 0.000014842 -0.000017741 -0.000061847 -0.000005408 -0.000017234 0.000034094 0.000022531 -0.000020351 -0.000006077 -0.000028610 0.000005112 0.000021996 0.000008103 -0.000007017 -0.000009696 -0.000020207 -0.000013950 0.000019737 -0.000033055 -0.000005611 -0.000022750 0.000014841 -0.000000627 -0.000007124 -0.000002844 0.000001950 -0.000007867 0.000000959 0.000000170 0.000002778 -0.000022863 0.000017706 0.000048203 0.000032363 -0.000010606 0.000042992 -0.000006278 -0.000002306 0.000010378 0.000001031 -0.000014043 -0.000007379 -0.000009021 0.000007057 0.000024548 0.000003950 -0.000014419 0.000022196 -0.000014016 -0.000001053 -0.000003830 -0.000000884 -0.000001332 0.000004619 0.000001773 -0.000002285 -0.000011778 -0.000003612 -0.000003271 -0.000000664 0.000002802 -0.000006452 -0.000010875 -0.000000363 0.000002137 -0.000001502 -0.000009897 0.000000925 0.000002856 0.000000650 -0.000003894 0.000003655 0.000005114 0.000003936 0.000001654 -0.000009795 0.000005721 -0.000003316 0.000001004 -0.000003196 -0.000000204 -0.000001550 -0.000003040 -0.000000504 -0.000005395 0.000001894 0.000001332 0.000000066 0.000001047 -0.000003581 -0.000001583 0.000001286 0.000003009 -0.000002917 0.000002465 -0.000000955 -0.000002956 0.000001413 -0.000005668 -0.000003259 0.000000180 -0.000012099 0.000003180 0.000011756 0.000004184 -0.000005265 0.000011102 0.000006870 -0.000006345 -0.000001510 -0.000000860 0.000005221 0.000004918 0.000001071 -0.000001206 0.000003325 0.000007005 374.2384999999997 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000185141 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2384999999997 0 1 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19563.inp" -scrdir="/scratch/" chk=000185141-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 000185141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 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 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 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| 0.000222 0.000056 0.086412 0.024052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.889621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2766.9810462275 336 788 336 105 105 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 C22H23NO6 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 0 374.2384999999997 AuxInfo=1/0/N:27,28,29,26,18,23,12,10,20,21,13,16,9,17,11,22,24,25,15,8,14,19,7,2,1,4,5,6,3/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,24.1,25.1/rA:52O1O1OOOONCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s10;s11;s1s8;s2s7s13;s12;s14s16;s9;s3s11;s16;s17;s4s19;s18s22;s5s20;s6s21s24;s3;s4;s5;s6;s8;s10;s10;s12;s12;s13;s13;s18;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662244 0.0787244 0.0742689 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= 124929 LenC2= 19423 LenP2D= 59341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.86D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 316 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1356.04304792405 -1356.15562010835 -0.112572184300 -1356.23203982874 -0.076419720399 -1355.00580046030 1.226239368449 -1356.25803679704 -1.252236336748 -1355.76961837067 0.488418426373 -1356.44146308713 -0.671844716458 -1356.47088787063 -0.029424783503 -1356.47541818848 -0.004530317847 -1356.47570781884 -0.000289630358 -1356.47580203181 -0.000094212972 -1356.47580722395 -0.000005192141 -1356.47611457560 -0.000307351652 -1356.47612617881 -0.000011603213 -1356.47612166881 0.000004510001 -1356.47612666984 -0.000005001029 -1356.47612686042 -0.000000190579 -1356.47612686298 -0.000000002557 -1356.47612686344 -0.000000000458 -1356.47612686354 -0.000000000098 -1356.47612686354 0.000000000000 -1356.47612686 21 1.350067771339e+03 -8.701951426293e+03 3.228426481863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 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= 939523236 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= 670000000 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= 2.43D-14 1.00D-09 XBig12= 8.98D+02 1.43D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 4.07D+02 3.23D+00. 156 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.44D-01 7.61D-02. 156 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 5.96D-04 1.20D-03. 114 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 5.55D-08 1.97D-05. 12 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 6.59D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 4.14D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 753 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.837 14.459 234.442 -11.992 6.409 210.334 670.284 74.439 453.548 -34.556 -1.289 425.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11193.900S 2017-10-11T03:24:22.000+02:00 -18.80631 -18.80192 -18.78016 -18.77919 -18.75406 -18.72428 -14.03401 -9.99292 -9.98984 -9.98295 -9.97898 -9.96046 -9.96001 -9.95893 -9.95828 -9.94915 -9.93911 -9.93767 -9.93728 -9.93265 -9.92444 -9.91970 -9.91865 -9.91657 -9.91529 -9.91300 -9.90784 -9.90532 -9.90423 -0.98697 -0.96926 -0.96233 -0.95144 -0.94190 -0.93951 -0.86367 -0.79499 -0.78383 -0.73368 -0.71552 -0.70986 -0.70201 -0.68167 -0.66634 -0.65659 -0.64441 -0.63416 -0.61780 -0.60643 -0.59196 -0.56603 -0.54726 -0.54102 -0.53649 -0.51471 -0.49389 -0.47938 -0.47404 -0.46486 -0.46077 -0.45409 -0.43688 -0.43128 -0.42655 -0.42520 -0.41663 -0.41061 -0.40902 -0.40759 -0.40393 -0.39941 -0.39379 -0.38968 -0.38840 -0.38424 -0.37875 -0.37631 -0.36979 -0.36618 -0.35986 -0.35858 -0.34522 -0.34389 -0.34020 -0.33340 -0.32789 -0.32217 -0.31889 -0.31382 -0.30718 -0.29862 -0.29647 -0.29357 -0.28317 -0.27686 -0.26927 -0.24891 -0.22686 -0.22303 -0.22037 -0.21012 -0.19926 -0.19555 -0.19176 -0.18999 -0.09453 -0.03947 -0.03683 -0.03660 -0.01568 -0.00979 0.01667 0.03158 0.04742 0.05619 0.06836 0.08067 0.08233 0.08611 0.09080 0.09358 0.10532 0.10951 0.11277 0.11350 0.11883 0.12692 0.13053 0.13426 0.14019 0.14555 0.14950 0.15208 0.15816 0.15900 0.16222 0.16514 0.16676 0.16822 0.17256 0.17425 0.17502 0.17730 0.17884 0.18274 0.18495 0.19118 0.19528 0.20369 0.20655 0.21158 0.21356 0.22354 0.22492 0.22954 0.23589 0.23664 0.23946 0.24561 0.25067 0.25208 0.25890 0.25986 0.27062 0.27438 0.27865 0.28300 0.28792 0.29216 0.29599 0.29827 0.30286 0.30619 0.31414 0.31430 0.31917 0.32507 0.32675 0.33104 0.34242 0.35013 0.35259 0.35613 0.36160 0.36540 0.37088 0.37383 0.38290 0.38949 0.39156 0.39630 0.40357 0.40406 0.40875 0.41065 0.41767 0.42049 0.42894 0.43351 0.44023 0.44526 0.45082 0.46504 0.46887 0.47536 0.47761 0.47844 0.49296 0.49899 0.50589 0.51217 0.52490 0.52990 0.53935 0.54527 0.56199 0.56519 0.57203 0.57786 0.58520 0.59531 0.60229 0.60481 0.61610 0.62516 0.63398 0.64303 0.66136 0.67059 0.69368 0.69591 0.70568 0.72152 0.73792 0.74155 0.75087 0.76374 0.78926 0.79232 0.80602 0.81087 0.81409 0.83240 0.83950 0.85130 0.85751 0.86438 0.87091 0.87306 0.88179 0.88511 0.89736 0.91030 0.91331 0.92790 0.93099 0.94112 0.95286 0.95812 0.96174 0.98742 0.99495 1.00108 1.00589 1.00940 1.03198 1.04037 1.04547 1.05392 1.06216 1.07241 1.07620 1.08369 1.09542 1.10610 1.10899 1.11613 1.12243 1.13911 1.14401 1.14566 1.15248 1.16772 1.17989 1.18775 1.19597 1.20127 1.21290 1.22802 1.23535 1.24069 1.25935 1.28236 1.30014 1.35981 1.36148 1.39562 1.42584 1.44591 1.44776 1.58249 1.69309 1.72796 1.75115 1.75424 1.77842 1.79891 22.26493 22.37740 22.47572 22.50417 22.50800 22.51801 22.52639 22.53740 22.56484 22.58455 22.59916 22.60078 22.63786 22.65127 22.66981 22.68239 22.69870 22.70965 22.73121 22.73838 22.79884 22.82074 31.51986 41.54345 41.55117 41.55277 41.56463 41.57080 41.58545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O N 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 H -0.214234 -0.272245 -0.302183 -0.300997 -0.268173 -0.286107 -0.167565 -0.377548 0.483164 -0.359858 0.232276 -0.651340 -0.698997 0.060672 0.203041 0.530311 0.150496 -0.476036 0.006135 -0.597904 -0.507791 0.196586 -0.378819 0.209625 0.224824 -0.526829 -0.529896 -0.496894 -0.535846 0.253243 0.267398 0.234076 0.255666 0.218316 0.291784 0.259613 0.239085 0.259746 0.295157 0.250946 0.254048 0.229868 0.224971 0.222088 0.257115 0.228051 0.225993 0.229641 0.248786 0.233658 0.230668 0.242216 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.214234 -0.272245 -0.302183 -0.300997 -0.268173 -0.286107 -0.167565 -0.124305 0.483164 0.141616 0.232276 -0.177358 -0.147600 0.060672 0.203041 0.530311 0.150496 -0.236951 0.006135 -0.338159 -0.212634 0.196586 -0.127873 0.209625 0.224824 0.182057 0.177358 0.207525 0.170696 0.00000 -8.98266684e-01 7.68174848e-01 -6.75267427e-01 4.00837342e+02 1.44590152e+01 2.34441761e+02 -1.19916986e+01 6.40896682e+00 2.10334066e+02 -2.9392 -0.0009 -0.0008 -0.0004 4.3880 8.5004 13.8552 29.7253 32.3395 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 12.9565 29.6555 32.3305 43.7395 57.8860 73.8544 79.8844 96.6193 102.9012 107.5810 114.5564 129.4051 144.2045 155.1892 157.2822 164.7356 171.5903 190.3806 199.9295 208.9138 235.0575 247.3556 259.3713 263.0611 279.9489 298.8465 311.4665 326.8577 334.7088 355.1169 370.3388 381.8003 410.8541 418.9049 424.7773 451.1739 463.6512 465.4601 508.5729 522.2848 544.4725 564.1383 578.1259 591.2147 608.0270 615.5054 636.8521 651.0003 675.7203 692.5412 708.0089 727.2623 742.0560 762.0786 778.4432 803.5170 820.4405 840.0033 870.4708 882.4627 889.5729 907.5142 913.7835 927.5327 942.1152 948.1963 961.1496 976.6947 990.4543 999.5719 1024.0536 1047.1523 1085.1106 1108.0121 1112.7312 1113.4915 1114.2267 1122.5900 1140.6009 1144.8082 1151.5583 1155.0093 1160.1018 1164.3092 1168.5896 1186.9543 1192.5842 1205.4237 1210.8677 1219.6829 1226.6067 1238.3653 1246.0444 1269.1208 1272.9059 1285.1190 1294.1068 1324.6078 1353.3705 1370.7137 1380.3477 1406.4973 1407.9925 1414.5488 1427.9859 1435.8817 1444.2288 1446.3781 1447.6951 1454.9216 1456.7464 1459.9218 1463.6264 1466.2925 1474.3600 1476.0641 1479.8350 1484.7730 1485.9646 1488.3969 1501.4515 1548.0255 1556.1068 1594.7422 1597.7571 1608.6617 1616.8924 2966.1489 2967.5047 2968.4470 2972.6613 2974.9011 2980.4693 2999.8465 3014.3903 3045.5645 3059.5946 3066.3507 3070.4468 3072.4494 3102.6592 3109.7118 3121.0987 3121.4406 3128.0952 3131.2386 3133.5498 3150.3263 3156.6636 3166.4909 5.6919 4.2932 3.9081 3.4202 4.7918 5.2747 5.1042 3.0915 2.9638 3.7697 3.5101 3.8225 1.5035 1.2774 3.3658 1.3364 2.3839 2.5772 2.5114 2.8702 4.4029 4.2091 2.1356 2.0541 4.4947 4.3331 4.0746 5.0283 4.9780 4.7289 5.9851 5.0587 5.3877 4.6433 5.7553 5.0359 4.1615 4.3921 5.0397 4.6526 4.4191 4.5846 5.5843 3.8389 5.2322 5.5933 4.9497 4.2799 5.9379 4.8916 5.4355 4.8174 3.1635 3.6319 5.0881 3.9740 2.7078 2.5834 3.1424 2.4426 2.0084 3.4842 1.5586 4.4923 2.2729 1.6349 3.6674 7.3588 4.6971 3.6143 2.3819 3.5006 2.4942 1.2503 1.2587 1.2405 1.2393 2.8563 1.3599 1.5470 1.5592 1.5343 1.7027 1.6280 1.4362 3.4231 1.6108 2.4786 1.6091 1.8249 1.2366 2.1317 2.0100 1.5730 1.9973 2.7552 2.7665 1.5792 1.5609 7.0588 5.4465 2.8149 2.7867 1.6273 1.3211 1.2059 1.8697 1.1590 1.4015 1.0604 1.0593 1.0951 1.0523 1.0496 1.1001 1.4885 1.4766 1.1056 1.1489 1.0530 2.8596 9.9905 8.9543 8.4119 8.8128 7.9694 7.2425 1.0692 1.0664 1.0323 1.0310 1.0309 1.0670 1.0300 1.0831 1.0939 1.1044 1.0958 1.1033 1.1039 1.0899 1.1027 1.1030 1.1031 1.1005 1.0893 1.1059 1.0910 1.0896 1.0956 0.0006 0.0022 0.0024 0.0039 0.0095 0.0170 0.0192 0.0170 0.0185 0.0257 0.0271 0.0377 0.0184 0.0181 0.0491 0.0214 0.0414 0.0550 0.0591 0.0738 0.1433 0.1517 0.0846 0.0837 0.2075 0.2280 0.2329 0.3165 0.3286 0.3514 0.4836 0.4345 0.5358 0.4801 0.6118 0.6040 0.5271 0.5606 0.7680 0.7478 0.7719 0.8596 1.0997 0.7906 1.1397 1.2485 1.1828 1.0687 1.5974 1.3823 1.6053 1.5012 1.0263 1.2428 1.8166 1.5117 1.0739 1.0740 1.4029 1.1207 0.9364 1.6907 0.7668 2.2771 1.1886 0.8660 1.9961 4.1359 2.7149 2.1276 1.4717 2.2616 1.7304 0.9044 0.9182 0.9062 0.9065 2.1208 1.0424 1.1945 1.2182 1.2059 1.3501 1.3003 1.1555 2.8415 1.3498 2.1220 1.3901 1.5995 1.0962 1.9261 1.8387 1.4927 1.9067 2.6810 2.7297 1.6326 1.6845 7.8140 6.1143 3.2808 3.2549 1.9184 1.5872 1.4649 2.2978 1.4286 1.7306 1.3225 1.3245 1.3752 1.3281 1.3296 1.4090 1.9108 1.9052 1.4360 1.4947 1.3744 3.7982 14.1056 12.7749 12.6044 13.2551 12.1509 11.1558 5.5423 5.5331 5.3594 5.3679 5.3754 5.5843 5.4610 5.7984 5.9783 6.0910 6.0703 6.1281 6.1398 6.1818 6.2825 6.3306 6.3325 6.3444 6.2926 6.3976 6.3798 6.3971 6.4721 1.0538 1.6910 0.7108 4.4724 6.5682 0.8381 7.7655 0.7947 5.9021 4.0821 3.7368 1.1571 1.7991 1.1446 5.4075 1.4510 0.3900 3.7440 9.4017 1.6881 6.6565 14.8820 0.6474 2.5657 5.5963 2.1583 1.8659 1.5163 2.1017 5.6034 2.4553 18.9418 2.2456 6.5670 3.2449 8.5319 0.1202 5.3375 6.0610 3.2861 4.2120 24.3047 40.2830 1.2326 10.3376 8.2919 11.9135 1.1547 1.1372 26.1670 8.3161 48.2613 0.5777 1.5923 4.9420 16.4410 24.2240 11.4722 1.7107 20.2743 19.0471 11.7706 20.9211 16.3826 19.4666 7.2820 32.8441 51.9948 62.7570 22.3306 8.1951 56.5670 4.1846 0.9608 0.0550 16.6334 4.8776 148.8400 2.4547 42.0012 5.5376 4.6848 22.2790 25.4953 79.6662 35.3877 8.9111 12.4765 108.3995 44.3967 9.5739 107.6801 68.2936 84.2721 155.3070 412.5638 27.5040 42.3156 29.9788 43.3560 3.1434 20.6933 104.7676 4.7098 12.1780 2.2455 56.5903 8.0995 1.8596 21.1860 16.9902 0.9607 32.4635 15.5311 83.2763 22.1460 11.0882 15.1945 23.6809 23.7458 136.0222 78.6488 301.9862 64.2046 224.3792 20.4889 44.3046 8.5387 28.0910 47.6499 94.9122 56.7841 52.7997 80.4871 10.9927 18.1211 35.8642 15.5130 27.5492 26.1020 0.5599 35.4944 24.4901 23.6549 25.6021 10.2273 20.8945 4.4640 10.6076 8.5796 8 8 8 8 8 8 7 6 6 6 6 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