Gaussian 09 GINC-KIMIK2119 CBGUSER 000116493 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.11079999999976 0 1 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8649.inp" -scrdir="/scratch/" chk=000116493.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116493 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 15 16 13 19 14 20 7 9 11 8 10 12 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 21 23 22 24 22 51 52 24 53 54 1.7799 1.7798 1.4215 1.3705 1.4269 1.3609 1.4625 1.4624 1.4624 1.4552 1.4651 1.465 1.5204 1.0987 1.0937 1.5203 1.0988 1.094 1.5209 1.0942 1.0987 1.5209 1.0943 1.0987 1.5193 1.0975 1.0949 1.5193 1.0976 1.0949 1.0971 1.0939 1.0972 1.0939 1.0925 1.0948 1.0924 1.0948 1.0962 1.0939 1.0955 1.0963 1.094 1.0953 1.3949 1.3948 1.3949 1.3949 1.3949 1.086 1.0867 1.3948 1.0866 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 13 14 7 7 9 8 8 10 5 5 5 13 13 25 6 6 6 14 14 27 5 5 5 15 15 29 6 6 6 16 16 31 5 5 5 17 17 33 6 6 6 18 18 35 3 3 3 7 7 37 4 4 4 8 8 39 1 1 1 9 9 41 2 2 2 10 10 43 11 11 11 45 45 46 12 12 12 48 48 49 3 3 21 4 4 22 19 19 22 20 20 21 19 19 24 20 20 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 20 9 11 11 10 12 12 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 9 41 42 41 42 42 10 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 21 23 23 22 24 24 22 51 51 21 52 52 24 53 53 23 54 54 116.8028 117.0709 110.4591 110.4608 110.4544 110.722 110.727 110.1677 110.6757 111.6779 113.4302 110.6221 104.9835 105.138 110.674 111.7908 113.4952 110.5407 104.9583 105.0534 110.0024 112.3527 111.1221 106.831 110.8025 105.5828 110.0019 112.2721 111.0795 106.8949 110.8489 105.6015 111.1815 111.8915 110.2922 109.3716 106.7839 107.1105 111.178 111.8226 110.3209 109.3853 106.7866 107.1425 108.7469 108.7618 110.2574 109.9803 110.2244 108.8517 108.7436 108.65 110.142 110.0453 110.3063 108.932 110.2849 106.3087 107.4135 112.8555 111.2665 108.4476 110.2792 106.2973 107.4127 112.8927 111.2501 108.4434 109.2888 112.8697 111.9838 106.0755 107.0877 109.2079 109.3003 112.8563 111.9608 106.1033 107.1085 109.1888 119.9874 120.0108 120.0017 119.9988 120.0031 119.9981 119.9943 122.3949 117.5847 120.0036 120.2898 119.7054 120.0079 120.2779 119.713 119.9944 122.4062 117.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 13 13 20 20 20 14 14 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 51 51 19 19 53 53 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 13 13 13 19 19 14 14 14 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 7 37 38 21 23 8 39 40 22 24 13 25 26 13 25 26 15 29 30 15 29 30 17 33 34 17 33 34 14 27 28 14 27 28 16 31 32 16 31 32 18 35 36 18 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 22 51 22 51 24 53 24 53 21 52 21 52 23 54 23 54 20 52 20 52 20 54 20 54 -150.9153 89.3242 -29.9583 -30.0028 149.9598 -150.9173 89.3109 -29.9328 150.0027 -29.9958 -75.7309 47.9873 166.5771 161.769 -74.5128 44.0771 158.5808 39.7086 -78.3404 -78.9154 162.2124 44.1633 -59.9961 62.625 -178.2551 177.5012 -59.8778 59.2421 -75.7312 47.9616 166.5676 161.7702 -74.537 44.069 158.2664 39.366 -78.6254 -78.9097 162.1899 44.1985 -59.9941 62.5928 -178.2726 177.1849 -60.2282 58.9064 179.2636 -61.7368 58.2864 54.9403 173.9399 -66.0369 -57.9869 61.0127 -178.9641 179.2612 -61.8388 58.3777 54.8521 173.7521 -66.0315 -57.9275 60.9725 -178.811 -179.3308 61.9395 -60.2381 -57.1256 -175.8554 61.9671 57.4032 -61.3266 176.4959 -179.3254 61.9389 -60.2479 -57.1789 -175.9146 61.8986 57.4312 -61.3045 176.5087 -162.6902 79.5337 -44.2003 73.2466 -44.5295 -168.2636 -42.3349 -160.111 76.155 -163.0478 79.142 -44.5387 72.9694 -44.8408 -168.5214 -42.6579 -160.4681 75.8512 179.9721 -1.9331 0.0095 178.1042 -179.9769 0.426 -0.0142 -179.6113 179.9967 0.3957 -0.0048 -179.6057 179.9986 -1.9152 0.0 178.0863 0.0 179.6033 -178.185 1.4183 0.0095 -178.1678 179.6088 1.4316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 324 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 54 54 54 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= 22578 NPrTT= 110338 LenC2= 15826 LenP2D= 46871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.96D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00398 0.00477 0.00490 0.00497 0.00511 0.00570 0.00621 0.00847 0.00850 0.00882 0.00956 0.01198 0.01373 0.01849 0.01855 0.02063 0.02149 0.02153 0.02156 0.02156 0.02157 0.02157 0.02163 0.02174 0.02298 0.02602 0.04145 0.04413 0.04447 0.04576 0.04648 0.04754 0.04939 0.05529 0.05550 0.05564 0.05572 0.05595 0.05620 0.05662 0.05667 0.05688 0.05696 0.05706 0.05736 0.05767 0.05785 0.05849 0.05869 0.05908 0.08815 0.08927 0.09101 0.09271 0.09529 0.09614 0.10998 0.11068 0.12472 0.12516 0.12587 0.12688 0.12948 0.12977 0.13501 0.13533 0.15003 0.15672 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16044 0.16097 0.16147 0.18457 0.19582 0.19709 0.20013 0.20835 0.21807 0.21859 0.21910 0.21944 0.21967 0.22035 0.22111 0.22276 0.22365 0.22975 0.23118 0.24170 0.24759 0.25000 0.25013 0.26859 0.27774 0.30069 0.30239 0.30283 0.30335 0.30436 0.30777 0.31581 0.33681 0.33772 0.33827 0.33830 0.33952 0.33961 0.34000 0.34006 0.34104 0.34179 0.34189 0.34200 0.34250 0.34261 0.34266 0.34288 0.34313 0.34328 0.34361 0.34366 0.34370 0.34389 0.34475 0.34528 0.34539 0.34638 0.35204 0.35224 0.35284 0.35411 0.36460 0.36486 0.36684 0.37233 0.37938 0.39108 0.41437 0.41912 0.42224 0.42608 0.46441 0.46483 0.46752 0.47991 0.51591 0.53060 RFO step: Lambda=-1.72552786D-07. 1 2 3 0.00160860 0.00000130 0.00000000 0.00000073 0.00000019 0.00000019 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 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 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-0.00077 -0.00083 0.00016 0.00017 0.00029 0.00041 0.00042 0.00054 0.00045 0.00046 0.00058 0.00016 0.00017 0.00028 0.00036 0.00037 0.00048 0.00045 0.00046 0.00058 -0.00007 -0.00005 0.00002 0.00004 -0.00007 -0.00001 -0.00016 -0.00009 -0.00008 0.00000 -0.00016 -0.00008 -0.00007 0.00001 0.00002 0.00010 0.00014 0.00006 0.00012 0.00003 0.00014 0.00006 0.00007 -0.00001 3.59045 3.59048 2.77715 2.66264 2.77717 2.66265 2.79561 2.79669 2.80742 2.79563 2.79673 2.80744 2.90152 2.10441 2.08597 2.90150 2.10443 2.08597 2.90130 2.08835 2.10175 2.90130 2.08835 2.10173 2.91086 2.11181 2.09035 2.91085 2.11182 2.09035 2.09456 2.09872 2.09456 2.09871 2.07914 2.07743 2.07913 2.07743 2.08975 2.08839 2.08620 2.08975 2.08838 2.08620 2.68058 2.67099 2.67099 2.68059 2.66400 2.06686 2.06795 2.66399 2.06795 2.06686 2.05280 2.05276 2.00762 2.01290 1.99909 2.00754 2.01283 1.99898 1.93256 1.96425 1.90748 1.90147 1.89089 1.86467 1.93258 1.96425 1.90744 1.90153 1.89081 1.86471 1.89834 1.91905 1.96271 1.90467 1.91485 1.86348 1.89833 1.91910 1.96267 1.90473 1.91482 1.86345 1.97331 1.94044 1.87616 1.91522 1.89730 1.85683 1.97331 1.94044 1.87615 1.91526 1.89726 1.85682 1.85620 1.93333 1.91933 1.92170 1.93619 1.89723 1.85617 1.93334 1.91928 1.92165 1.93630 1.89724 1.91955 1.83989 1.85095 1.96316 1.95423 1.92919 1.91954 1.83990 1.85092 1.96311 1.95430 1.92920 1.92673 1.95069 1.92556 1.87683 1.89827 1.88406 1.92672 1.95072 1.92551 1.87682 1.89830 1.88407 2.17359 2.01972 2.08987 2.01973 2.17358 2.08987 2.08966 2.11610 2.07742 2.10365 2.07148 2.10806 2.10365 2.07148 2.10806 2.08966 2.11610 2.07742 -3.13644 1.05877 -1.03878 -0.00747 3.13363 -3.13647 1.05880 -1.03873 3.13330 -0.00788 -1.43903 0.69385 2.76254 2.45776 -1.69254 0.37615 2.30956 0.22487 -1.84906 -1.58123 2.61727 0.54333 -1.27871 0.88469 2.91042 2.61439 -1.50539 0.52034 -1.43831 0.69466 2.76337 2.45886 -1.69136 0.37735 2.30946 0.22468 -1.84922 -1.58168 2.61673 0.54283 -1.27882 0.88464 2.91035 2.61464 -1.50509 0.52062 3.09014 -1.09751 1.00343 0.92097 3.01650 -1.16574 -1.10146 0.99407 3.09502 3.09029 -1.09739 1.00360 0.92108 3.01658 -1.16561 -1.10139 0.99411 3.09510 3.08793 1.04293 -1.14203 -1.10163 3.13656 0.95160 0.93446 -1.11054 2.98769 3.08772 1.04276 -1.14223 -1.10174 3.13648 0.95149 0.93432 -1.11065 2.98755 -3.12945 1.06562 -1.03082 0.97656 -1.11155 3.07520 -1.04755 -3.13566 1.05109 -3.12914 1.06594 -1.03050 0.97685 -1.11127 3.07548 -1.04725 -3.13537 1.05138 3.13872 -0.00306 -0.00235 3.13905 -3.13961 0.00090 0.00151 -3.14117 -3.13970 0.00083 0.00150 -3.14116 3.13882 -0.00295 -0.00234 3.13907 0.00085 -3.13965 -3.14055 0.00212 0.00084 -3.14057 -3.13964 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000016 0.006974 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.291373e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 15 16 13 19 14 20 7 9 11 8 10 12 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 18 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 21 23 22 24 22 51 52 24 53 54 1.9 1.9 1.4694 1.4089 1.4694 1.4088 1.4794 1.48 1.4856 1.4794 1.4801 1.4856 1.5354 1.1136 1.1039 1.5354 1.1137 1.1039 1.5353 1.1051 1.1122 1.5353 1.1051 1.1122 1.5404 1.1176 1.1062 1.5404 1.1175 1.1062 1.1084 1.1106 1.1084 1.1106 1.1002 1.0993 1.1002 1.0993 1.1059 1.1051 1.104 1.1059 1.1051 1.104 1.4185 1.4134 1.4134 1.4185 1.4097 1.0938 1.0943 1.4097 1.0943 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A98 13 14 7 7 9 8 8 10 5 5 5 13 13 25 6 6 6 14 14 27 5 5 5 15 15 29 6 6 6 16 16 31 5 5 5 17 17 33 6 6 6 18 18 35 3 3 3 7 7 37 4 4 4 8 8 39 1 1 1 9 9 41 2 2 2 10 10 43 11 11 11 45 45 46 12 12 12 48 48 49 3 3 21 4 4 22 19 19 22 20 20 21 19 19 24 20 20 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 20 9 11 11 10 12 12 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 9 41 42 41 42 42 10 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 21 23 23 22 24 24 22 51 51 21 52 52 24 53 53 23 54 54 117.6296 117.6301 115.0111 115.3301 114.5162 115.0077 115.3249 114.5094 110.7236 112.5404 109.2899 108.9557 108.3382 106.8378 110.7293 112.5437 109.2854 108.9581 108.3289 106.8395 108.7658 109.9599 112.4406 109.1401 109.7107 106.7706 108.7644 109.9669 112.435 109.1456 109.7084 106.7677 113.0652 111.1849 107.4847 109.7395 108.7004 106.3915 113.0644 111.1834 107.4839 109.7419 108.7003 106.3923 106.3509 110.788 109.9733 110.0959 110.939 108.6916 106.3464 110.7872 109.9694 110.094 110.9484 108.6933 109.9793 105.4197 106.0558 112.4768 111.9734 110.5313 109.9779 105.4198 106.0544 112.4736 111.9781 110.5322 110.3847 111.7785 110.3254 107.5334 108.7622 107.9482 110.3846 111.7802 110.3223 107.5328 108.7638 107.9489 124.5387 115.7291 119.7322 115.7302 124.5393 119.7305 119.7352 121.2436 119.0212 120.5334 118.6946 120.772 120.5322 118.6957 120.7721 119.7363 121.2431 119.0206 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 13 13 20 20 20 14 14 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 19 19 51 51 19 19 53 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 13 13 13 19 19 14 14 14 20 20 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 7 37 38 21 23 8 39 40 22 24 13 25 26 13 25 26 15 29 30 15 29 30 17 33 34 17 33 34 14 27 28 14 27 28 16 31 32 16 31 32 18 35 36 18 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 22 51 22 51 24 53 24 53 21 52 21 52 23 54 23 54 20 52 20 52 20 54 20 -179.7694 60.6015 -59.5772 -0.4172 179.5591 -179.7598 60.6165 -59.5613 179.5287 -0.4525 -82.4193 39.7931 158.3179 140.9096 -96.878 21.6468 132.2618 12.8021 -106.022 -90.7125 149.8278 31.0037 -73.2162 50.7518 166.8174 149.8981 -86.1339 29.9317 -82.3382 39.8838 158.4097 141.0118 -96.7662 21.7597 132.2364 12.7667 -106.0549 -90.7582 149.7721 30.9504 -73.2273 50.7422 166.8074 149.9066 -86.124 29.9413 177.0235 -62.8979 57.4584 52.7392 172.8178 -66.8259 -63.1417 56.9369 177.2932 177.0424 -62.8836 57.4796 52.7484 172.8224 -66.8144 -63.1308 56.9432 177.3064 176.94 59.7725 -65.4127 -63.0902 179.7423 54.5571 53.5748 -63.5926 171.2222 176.9293 59.7647 -65.423 -63.0899 179.7454 54.5578 53.5735 -63.5911 171.2212 -179.3135 61.046 -59.0779 55.9297 -63.7108 176.1653 -60.0458 -179.6863 60.1898 -179.2952 61.0641 -59.0597 55.9487 -63.692 176.1842 -60.0289 -179.6697 60.2066 179.8398 -0.1726 -0.1357 179.8519 -179.8821 0.0519 0.0955 -179.9705 -179.8872 0.0471 0.095 -179.9707 179.8453 -0.1698 -0.1352 179.8497 0.0408 -179.8922 -179.9472 0.1198 0.0402 -179.945 -179.8924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 347.11079999999976 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2539952 0.0521544 0.0480282 -14.00095 -9.95393 -9.95372 -9.94650 -9.94528 -9.94464 -9.94417 -9.92896 -9.92825 -9.92274 -9.92210 -9.91948 -9.91897 -9.90104 -9.90086 -9.90041 -9.90023 -9.88556 -9.88511 -9.16860 -9.16822 -6.99395 -6.99357 -6.98050 -6.98026 -6.98012 -6.97988 -0.98807 -0.98557 -0.86929 -0.86851 -0.79443 -0.79391 -0.78346 -0.71882 -0.70463 -0.69560 -0.69267 -0.68643 -0.66346 -0.64236 -0.62592 -0.59244 -0.57438 -0.56902 -0.56693 -0.55896 -0.52865 -0.52428 -0.52121 -0.49727 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-0.22170 0.23731 -0.30098 0.52214 0.25071 0.28102 0.83954 0.11170 0.33448 -0.08383 0.09961 0.12169 0.34425 -0.24289 0.44854 0.45490 0.02678 0.19974 1.50654 0.39341 -0.47047 -0.45492 0.08763 0.24166 0.51374 0.24087 0.38610 -0.22624 0.16165 -0.44412 1.09297 0.75735 -0.86461 -0.99108 -0.44900 -0.42094 1.16215 0.76917 -0.36442 0.35124 1.01097 -0.54874 1.23252 -0.80417 -2.62676 0.02477 -0.71539 1.50422 -0.76286 2.45763 -0.14649 0.06181 0.11283 -0.88381 0.00043 -0.00173 0.00596 -0.00132 0.01666 0.00520 -0.03204 -0.01260 -0.07715 -0.04486 -0.02637 -0.01383 0.09918 0.08231 0.04102 0.05022 0.12233 0.00942 0.00312 -0.04067 -0.02350 -0.00938 0.02450 0.01899 0.03093 0.06958 0.00021 -0.00515 -0.03051 0.05711 -0.00626 -0.00240 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.0979 -1.4080 -0.0092 1.4114 -128.2319 -184.8542 -161.3079 -0.0551 -12.0824 -0.0168 29.8994 -26.7228 -3.1766 -0.0551 -12.0824 -0.0168 1.9521 -223.6104 -0.4094 0.3199 -105.1730 -0.7643 -0.1744 -82.5915 -0.1050 -63.6354 -21404.1976 -4004.1034 -1670.5732 -3.9418 -918.0832 1.3681 0.1234 -434.2048 -0.9455 -5102.9061 -4323.3455 -984.2690 -2.5193 -343.6913 -1.1146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3531647 0.0394950 0.0385389 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= 272 273 273 273 273 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 110338 LenC2= 15077 LenP2D= 44954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 271 272 272 272 274 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1882.02707824512 -1882.16152785942 -0.134449614298 -1882.41891046797 -0.257382608553 -1882.42559540289 -0.006684934917 -1882.43476831967 -0.009172916783 -1882.43493019358 -0.000161873904 -1882.43494069433 -0.000010500751 -1882.43522336696 -0.000282672634 -1882.43522333757 0.000000029387 -1882.43522365055 -0.000000312976 -1882.43522387455 -0.000000223999 -1882.43522389069 -0.000000016142 -1882.43522389103 -0.000000000339 -1882.43522389107 -0.000000000037 -1882.43522389109 -0.000000000020 -1882.43522389 15 1.876903442303e+03 -8.859788990889e+03 2.884430058413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84988075e-02 -5.53942225e-01 -3.60016761e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014348380 0.038642973 -0.013006809 -0.014092998 0.038705673 0.013241774 -0.004012433 -0.005133743 0.035745241 0.013402207 -0.003495701 -0.036369162 0.003136043 -0.004236605 -0.001491409 0.001119412 -0.000470646 0.003773528 0.010433950 -0.013021822 0.001661668 -0.012967450 -0.014505974 -0.003915243 -0.000001975 0.004146607 -0.009145049 0.000101955 0.002691290 0.008698544 -0.012111210 -0.010892817 -0.004602218 0.010923960 -0.011378680 0.004809653 -0.013242424 0.004814706 -0.011795221 0.011144292 0.003164884 0.010142482 -0.013879259 -0.024480823 0.003515790 0.013492330 -0.024684084 -0.003660986 -0.011835966 -0.004473369 0.007280235 0.011604968 -0.004407772 -0.007329025 0.002410765 -0.000160999 -0.006264455 -0.007985590 -0.000125261 0.008385098 0.006238903 -0.002361501 -0.015794634 0.000122057 -0.001632527 -0.011829214 -0.000813742 -0.001676956 0.012047108 -0.006974459 -0.002328001 0.016075180 0.007711067 0.007657300 0.007206813 -0.008668988 -0.001964067 0.000259205 -0.007882424 0.007638896 -0.007366676 0.008618042 -0.001980172 -0.000266307 0.006119467 -0.004151500 -0.000472994 -0.002397136 0.010175633 0.007410451 -0.006145236 -0.004006408 0.000510635 0.002466174 0.010048419 -0.007283182 0.001949688 0.009034180 0.010875653 -0.001165476 0.005515656 -0.005553100 -0.001986040 0.008997580 -0.010739567 0.001013706 0.005467281 0.005597527 -0.006279415 -0.001406699 -0.006819931 0.004611174 0.005297575 -0.006125963 0.006130738 -0.001359457 0.006580286 -0.004682583 0.005188421 0.006060648 -0.005088890 -0.001190897 0.002158706 0.001253342 -0.004504512 -0.000637168 0.005114521 -0.001241885 -0.002235209 -0.001264886 -0.004480926 0.000605807 -0.006732712 -0.000051049 0.002073559 0.003200856 -0.003839118 0.003765635 0.002278962 -0.002234547 -0.004808117 0.006644270 -0.000043978 -0.002105777 -0.003201277 -0.003830984 -0.003778787 -0.002213283 -0.002328188 0.004874477 -0.005533692 0.000300035 -0.001506189 0.003654419 0.000161943 -0.004631019 -0.003633847 0.000141061 0.004683271 0.005547743 0.000291553 0.001494441 0.038705673 0.009301553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1882.47802004228 -1882.47804390340 -0.000023861123 -1882.47804306743 0.000000835973 -1882.47804416057 -0.000001093148 -1882.47804417169 -0.000000011121 -1882.47804417403 -0.000000002336 -1882.47804417413 -0.000000000102 -1882.47804417410 0.000000000029 -1882.47804417 8 1.875003628567e+03 -8.693701968283e+03 2.802712649833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680798 -100.680795 -18.788080 -18.788069 -14.004723 -14.004715 -9.959515 -9.959489 -9.954239 -9.954223 -9.952633 -9.952629 -9.937914 -9.937912 -9.932930 -9.932929 -9.932122 -9.932121 -9.909014 -9.908987 -9.905585 -9.905572 -9.891916 -9.891914 -9.159429 -9.159426 -6.984923 -6.984920 -6.971742 -6.971739 -6.971529 -6.971527 -0.964641 -0.963835 -0.852484 -0.852435 -0.775768 -0.762539 -0.762273 -0.713349 -0.700926 -0.691076 -0.688755 -0.681905 -0.661670 -0.640488 -0.625449 -0.589080 -0.571963 -0.566702 -0.565857 -0.554124 -0.525609 -0.523563 -0.521753 -0.488590 -0.470933 -0.454429 -0.454178 -0.444234 -0.442070 -0.428618 -0.422477 -0.418308 -0.410635 -0.409820 -0.400255 -0.395978 -0.390967 -0.384550 -0.382670 -0.377625 -0.363959 -0.359316 -0.358259 -0.357283 -0.353801 -0.348754 -0.344981 -0.335938 -0.328907 -0.328672 -0.326975 -0.326162 -0.320291 -0.315592 -0.311413 -0.307719 -0.305424 -0.292904 -0.285709 -0.276995 -0.249492 -0.249491 -0.247464 -0.247456 -0.243343 -0.229534 -0.177891 -0.177031 -0.174153 -0.040629 -0.023148 -0.023077 -0.015660 0.045467 0.051061 0.067938 0.070887 0.074771 0.076046 0.083116 0.084850 0.086050 0.087583 0.098882 0.106210 0.110002 0.112620 0.117085 0.117155 0.123103 0.123662 0.128379 0.134720 0.137379 0.141784 0.143103 0.152100 0.153719 0.155648 0.156304 0.156953 0.158037 0.169451 0.170602 0.173348 0.173528 0.182129 0.182279 0.183569 0.184653 0.187455 0.191668 0.197322 0.202038 0.209631 0.213202 0.213417 0.224858 0.225322 0.236830 0.237595 0.250396 0.254649 0.256398 0.261170 0.261356 0.266380 0.268116 0.285525 0.287574 0.289335 0.289656 0.294984 0.297186 0.298523 0.317436 0.319419 0.325915 0.329207 0.329816 0.334095 0.337034 0.348915 0.358042 0.366422 0.370643 0.370771 0.378908 0.382697 0.388739 0.399702 0.400173 0.405628 0.409115 0.410386 0.419290 0.420424 0.426383 0.429627 0.432528 0.436165 0.440982 0.445727 0.453978 0.462008 0.471409 0.475137 0.480115 0.482189 0.487211 0.506215 0.510264 0.521126 0.544986 0.568448 0.611080 0.612718 0.617049 0.627163 0.639389 0.657158 0.665527 0.707515 0.709679 0.712959 0.713027 0.726658 0.742417 0.768276 0.772298 0.774746 0.799795 0.800426 0.835017 0.835981 0.864135 0.864306 0.875431 0.879193 0.882307 0.889107 0.905983 0.910530 0.924280 0.925672 0.925743 0.933369 0.949020 0.951641 0.954419 0.960130 0.967566 0.987501 1.004833 1.004920 1.028406 1.042135 1.048570 1.052822 1.056221 1.063800 1.068604 1.077665 1.082204 1.082395 1.088745 1.094472 1.097000 1.111298 1.112270 1.142037 1.145947 1.161678 1.162225 1.165877 1.176819 1.206919 1.213541 1.216276 1.270513 1.274267 1.309252 1.343216 1.347206 1.352596 1.392648 1.412689 1.476002 1.501472 1.516804 1.762844 1.844880 5.911200 5.911211 5.912876 5.912884 5.930368 5.930384 8.663744 8.663913 22.278762 22.471998 22.472073 22.507466 22.508439 22.525999 22.527184 22.528172 22.574401 22.599724 22.600002 22.622252 22.630813 22.630859 22.637840 22.639199 22.704490 22.776334 31.515901 31.515963 41.552715 41.585187 217.537032 217.537221 137.017173 137.017173 29.116110 29.116235 22.049816 22.049816 15.955477 15.958393 15.958194 15.958195 15.957780 15.957779 15.958307 15.958306 15.959501 15.959501 15.957446 15.957492 15.953458 15.956501 15.953752 15.955138 15.957078 15.957077 21.398373 21.398374 20.480139 20.480140 20.497280 20.497280 20.497565 20.497565 2.513301 2.527767 1.730779 1.732050 1.582627 2.355944 2.358051 1.603005 1.508988 1.691839 1.825449 1.616453 1.901756 1.847842 1.836728 1.541499 1.533882 1.558374 1.609180 1.542282 1.596805 1.333687 1.338982 1.305929 1.602225 1.038714 1.075633 1.255051 1.137945 1.264999 1.171962 1.284477 1.135083 1.166566 1.250020 1.297640 1.300958 1.244927 1.270441 1.226209 1.573617 1.213271 1.312610 1.552042 1.295436 1.402843 1.495322 1.475191 1.240336 1.276795 1.418334 1.436684 1.170828 1.401197 1.409817 1.244720 1.253757 1.411392 2.162667 1.993538 2.333321 2.333734 2.291577 2.292507 1.936853 1.134752 1.757125 1.746897 1.876192 1.371556 2.509781 2.510326 1.768677 2.104364 2.051107 1.118758 1.077665 1.075137 1.091150 1.059318 1.055367 1.037921 1.144663 1.411597 1.687783 1.535728 1.493482 1.549498 1.504106 1.396160 1.316190 1.355924 1.233708 1.073609 1.152552 1.512029 1.569481 1.211111 1.458585 1.253857 1.074725 1.296478 1.307346 1.272183 1.092464 1.246623 1.489276 1.404884 1.285116 1.263013 1.388370 1.400654 1.169327 1.421447 1.445354 1.403899 1.628420 1.656830 1.348815 1.644439 1.445956 1.370818 1.246290 1.452846 1.282391 1.448612 1.482197 1.279499 1.384535 1.383488 1.478877 1.265731 1.562917 1.520994 1.480426 1.426932 1.477743 1.851137 1.844846 1.644489 1.532056 1.463359 1.777964 1.874704 1.860769 2.208804 2.182845 2.100739 2.279946 1.585757 2.038699 1.992204 2.173042 2.470273 1.885890 1.698585 2.384024 2.369341 2.266735 2.124436 1.791530 2.024328 2.033905 2.317775 1.926664 1.841940 2.354883 2.069003 1.606869 2.422520 2.428748 1.596826 1.489626 2.275124 2.379843 2.669830 2.950679 3.130665 2.428359 3.017352 1.940817 2.104808 2.920769 2.993702 3.110303 3.158273 2.671403 2.562470 2.456900 2.484148 2.554028 2.564028 2.587089 2.763113 2.719399 2.924075 2.851339 2.983963 2.917271 2.910415 2.871451 2.921569 2.950721 2.894641 2.872416 2.906983 2.932861 2.941221 2.988846 2.946531 2.861152 2.806004 2.808975 3.147003 3.150321 2.784195 2.972636 2.675669 2.723914 2.642010 2.648655 2.723177 2.720183 2.610434 2.586358 2.618307 2.609713 2.603803 2.694667 2.626273 2.700790 2.688278 2.743663 2.713782 2.787665 2.688189 2.917741 2.930183 2.586631 2.968300 2.965009 2.723612 2.729329 2.734524 2.775193 2.868577 2.999236 3.466246 3.751690 3.393947 5.338128 5.416994 16.522207 16.522196 16.529776 16.529765 16.561880 16.561857 34.759990 34.760079 57.408418 57.406196 57.405988 57.407129 57.406927 57.405966 57.407904 57.407820 57.408419 57.380064 57.380376 57.392370 57.381666 57.381685 57.386157 57.386083 57.397482 57.382886 80.072150 80.072171 105.843503 105.839682 561.706638 561.706846 1.875003628567D+03 PT6141S 2017-08-28T23:22:30.000+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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22408 0.97358 1.01218 1.07956 0.92042 1.80062 1.78702 1.80124 0.22765 0.22848 0.22767 0.89482 0.72492 0.90177 0.91352 0.61465 0.94160 0.74381 1.22408 0.97358 1.01217 1.07961 0.92038 1.80071 1.78699 1.80118 0.22764 0.22848 0.22768 0.89602 0.72459 0.90094 0.91549 0.61372 0.94008 1.13217 0.85952 0.93328 0.89051 0.99707 1.26462 1.22273 0.15570 0.42160 0.37537 1.13216 0.85952 0.93300 0.88853 0.99956 1.26391 1.22402 0.15227 0.42168 0.37606 1.15938 0.83086 0.83259 0.75403 0.92034 0.99726 1.11036 0.04700 0.14683 0.28742 1.15937 0.83087 0.83222 0.75269 0.92113 0.99806 1.11044 0.04703 0.14765 0.28630 1.17424 0.81410 0.73122 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.017583 -0.017145 -0.252563 -0.250716 -0.086069 -0.085763 -0.389110 -0.390125 -0.294114 -0.294468 -0.321830 -0.321039 -0.333327 -0.333236 -0.664681 -0.664225 -0.732851 -0.732281 0.357902 0.359096 -0.340129 -0.398167 -0.396512 -0.343726 0.205685 0.244808 0.205638 0.244947 0.230876 0.214931 0.230786 0.215670 0.190254 0.211357 0.190613 0.211278 0.225288 0.206408 0.226300 0.207284 0.269075 0.277573 0.269202 0.277631 0.223876 0.223556 0.236806 0.223993 0.223526 0.236708 0.257967 0.251447 0.251485 0.257694 0.00000 -14.00472 -9.95952 -9.95949 -9.95424 -9.95422 -9.95263 -9.95263 -9.93791 -9.93791 -9.93293 -9.93293 -9.93212 -9.93212 -9.90901 -9.90899 -9.90558 -9.90557 -9.89192 -9.89191 -9.15943 -9.15943 -6.98492 -6.98492 -6.97174 -6.97174 -6.97153 -6.97153 -0.96464 -0.96383 -0.85248 -0.85243 -0.77577 -0.76254 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-0.73852 -0.00086 0.00304 -0.00584 -0.00859 0.00216 0.01049 -0.01485 0.00232 -0.07458 0.00504 -0.04030 -0.03343 -0.07093 0.10821 -0.02375 0.06154 -0.14204 0.02681 -0.00183 -0.02777 0.00408 0.00585 -0.00314 0.04349 0.04784 -0.07423 -0.00564 -0.00062 -0.03122 -0.03606 -0.00299 0.00043 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74382 1.22405 0.97386 1.01256 1.07883 0.92982 1.80088 1.78579 1.80082 0.22802 0.22913 0.22808 0.89356 0.70211 0.89181 0.94709 0.64680 0.96643 0.74382 1.22405 0.97386 1.01256 1.07883 0.92982 1.80088 1.78582 1.80079 0.22802 0.22913 0.22808 0.89351 0.70254 0.89142 0.94703 0.64745 0.96586 1.13231 0.85938 0.94189 0.91058 0.95692 1.31843 1.15806 0.16226 0.46687 0.36644 1.13231 0.85938 0.94189 0.91058 0.95692 1.31845 1.15806 0.16224 0.46687 0.36642 1.15929 0.83108 0.81846 0.73356 0.91951 0.96856 1.14587 0.07123 0.11338 0.35187 1.15929 0.83108 0.81847 0.73363 0.91944 0.96938 1.14506 0.07113 0.11432 0.35100 1.17432 0.81416 0.73147 0.65539 0.80483 0.96067 0.87171 0.03155 0.24080 0.13165 1.17432 0.81416 0.73147 0.65535 0.80480 0.96069 0.87173 0.03154 0.24078 0.13163 1.17435 0.81425 0.73608 0.61233 0.95027 0.81532 0.86601 0.20226 0.10020 0.05884 1.17435 0.81425 0.73608 0.61235 0.95027 0.81554 0.86580 0.20226 0.10050 0.05851 1.17436 0.81428 0.73555 0.61583 0.83775 0.86044 0.92130 0.13031 0.05916 0.19260 1.17436 0.81428 0.73555 0.61583 0.83777 0.86056 0.92116 0.13031 0.05931 0.19243 1.17444 0.81409 0.74920 0.61770 0.75578 0.96495 0.85838 0.02632 0.20599 0.12002 1.17444 0.81409 0.74918 0.61774 0.75578 0.96498 0.85837 0.02637 0.20599 0.11999 1.17455 0.81401 0.74215 0.75957 0.94361 0.72529 0.89312 0.26608 0.12874 0.12429 1.17455 0.81401 0.74216 0.75957 0.94356 0.72577 0.89267 0.26609 0.12894 0.12412 1.17426 0.81435 0.72723 0.67715 0.91844 0.86268 0.92435 0.21597 0.11938 0.22781 1.17426 0.81435 0.72723 0.67714 0.91844 0.86261 0.92443 0.21598 0.11928 0.22789 1.17443 0.81407 0.77358 0.29760 0.78936 0.82703 0.92347 -0.08009 0.20086 -0.07371 1.17443 0.81407 0.77358 0.29757 0.78938 0.82703 0.92347 -0.08009 0.20086 -0.07369 1.17432 0.81416 0.74746 0.52186 0.93309 0.79714 0.90572 0.07898 0.28509 0.06336 1.17434 0.81408 0.74653 0.56723 0.90440 0.78362 0.93907 0.04659 0.24679 0.16607 1.17434 0.81408 0.74653 0.56723 0.90440 0.78361 0.93907 0.04660 0.24679 0.16606 1.17432 0.81416 0.74746 0.52186 0.93309 0.79714 0.90572 0.07897 0.28510 0.06336 0.51191 0.26414 0.51509 0.25650 0.51190 0.26419 0.51509 0.25651 0.51439 0.25255 0.51191 0.25625 0.51439 0.25256 0.51192 0.25621 0.51332 0.28341 0.51753 0.27043 0.51332 0.28343 0.51752 0.27043 0.51300 0.26680 0.51538 0.27810 0.51300 0.26680 0.51539 0.27808 0.51189 0.22656 0.51071 0.22202 0.51189 0.22655 0.51072 0.22201 0.50898 0.27875 0.51188 0.27458 0.50909 0.26677 0.50898 0.27875 0.51188 0.27459 0.50909 0.26676 0.51654 0.23508 0.51204 0.24061 0.51204 0.24061 0.51654 0.23508 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 53 54 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083453 -0.083470 -0.273140 -0.273126 -0.112806 -0.112811 -0.416543 -0.416450 -0.329908 -0.329899 -0.341578 -0.341558 -0.286864 -0.286930 -0.571404 -0.571432 -0.661626 -0.661619 0.353398 0.353379 -0.321182 -0.388701 -0.388702 -0.321184 0.223957 0.228414 0.223909 0.228399 0.233063 0.231842 0.233054 0.231873 0.203266 0.212039 0.203249 0.212048 0.220201 0.206515 0.220198 0.206536 0.261546 0.267264 0.261564 0.267272 0.212270 0.213548 0.224145 0.212275 0.213535 0.224153 0.248388 0.247350 0.247354 0.248382 0.00000 -2.44546441e-04 -1.67695603e+00 -2.54666982e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -4.2624 -0.0065 4.2624 -152.8191 -178.6746 -164.1834 0.0317 -21.8623 -0.0094 12.4066 -13.4489 1.0423 0.0317 -21.8623 -0.0094 0.0509 -283.2134 -0.1251 0.4669 -365.7838 -0.4540 -0.1539 -104.0743 0.0623 -80.8657 -31301.7270 -2734.9379 -1701.0868 9.5386 -2410.0840 9.3171 0.1240 -924.0114 -0.6088 -6525.0829 -5811.0654 -795.3345 -0.1818 -580.7017 1.8447 0 -1882.4780442 5.304E-9 2.564E-5 9.2240242,-9.9989237,0.7748995,0.0235937,-16.2541166,-0.0069677 C01 [X(C18H30Cl2N2O2)] -0.0002445 -1.676956 -0.0025467 @ -0.000011876 0.000039420 -0.000022163 0.000010291 0.000035433 0.000020946 0.000042587 -0.000033529 0.000079015 -0.000016190 -0.000027397 -0.000087664 -0.000006793 0.000058822 0.000019442 0.000004716 0.000068330 -0.000010809 -0.000011069 -0.000015844 -0.000008870 0.000003789 -0.000019214 -0.000001381 -0.000002100 -0.000020076 -0.000029488 0.000007840 -0.000023320 0.000021680 -0.000017671 -0.000040696 -0.000018888 0.000014125 -0.000043489 0.000024070 -0.000094526 0.000023288 -0.000089254 0.000085828 0.000016154 0.000085496 0.000005911 -0.000051325 0.000037170 -0.000003941 -0.000045130 -0.000034376 -0.000005026 0.000013172 -0.000002505 0.000005951 0.000012606 0.000002476 0.000066817 0.000006065 -0.000025693 -0.000100096 0.000002947 0.000042103 -0.000024569 -0.000009700 0.000013415 0.000010243 0.000011785 -0.000009824 -0.000003119 0.000013243 0.000006204 0.000029151 -0.000010004 -0.000014520 0.000004221 0.000006284 -0.000003665 0.000003153 0.000002311 0.000009549 -0.000003583 0.000004589 0.000010766 0.000000222 0.000005940 -0.000014698 0.000008007 -0.000000315 -0.000011035 0.000002165 0.000015308 0.000001905 -0.000011251 -0.000004992 0.000013244 0.000000124 0.000019210 -0.000004512 0.000015457 -0.000006466 -0.000006599 0.000001328 -0.000012930 0.000014599 -0.000013075 -0.000006807 0.000005984 -0.000001267 -0.000015172 -0.000015091 0.000005561 0.000002451 0.000027852 0.000009281 -0.000012837 0.000026922 -0.000004656 0.000004054 -0.000027129 -0.000004747 -0.000012133 -0.000026520 -0.000003430 0.000007773 0.000003510 0.000007208 0.000013166 -0.000004590 0.000002565 0.000008607 -0.000003406 -0.000006811 0.000014140 0.000003450 -0.000004501 -0.000008083 -0.000001838 0.000003720 0.000009644 0.000007422 -0.000001767 -0.000004168 -0.000001511 0.000004535 -0.000008428 0.000002564 -0.000003562 0.000009514 -0.000006694 0.000002018 -0.000004531 0.000002232 0.000008750 0.000004738 -0.000001963 0.000007106 0.000000432 0.000002525 -0.000008060 0.000000885 -0.000002023 -0.000008984 0.000006273 0.000002166 347.11079999999976 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000116493 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H30Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6888.inp" -scrdir="/scratch/" chk=000116493-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116493 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000135 0.000037 0.054943 0.023573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.741339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.5076068610 316 720 316 101 101 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 54 54 54 1.00e+00 60 F C18H30Cl2N2O2 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 0 0 347.11079999999976 AuxInfo=1/0/N:17,18,11,12,21,23,22,24,15,16,9,10,7,8,13,14,19,20,1,2,5,6,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,17.3,18.3/rA:54ClClOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s5;s6;s3s7;s4s8;s1s9;s2s10;s11;s12;s3;s4;s19;s20s21;s19;s20s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3531646 0.0394950 0.0385389 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= 22578 NPrTT= 110338 LenC2= 15077 LenP2D= 44954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.20D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 270 272 272 272 273 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1882.09610143776 -1882.20528462708 -0.109183189324 -1882.44905858516 -0.243773958072 -1882.46269761706 -0.013639031902 -1882.47738098830 -0.014683371244 -1882.47771706561 -0.000336077310 -1882.47773459408 -0.000017528465 -1882.47774206349 -0.000007469410 -1882.47801569410 -0.000273630611 -1882.47801603528 -0.000000341182 -1882.47801600309 0.000000032188 -1882.47801612327 -0.000000120176 -1882.47801612833 -0.000000005061 -1882.47801612860 -0.000000000271 -1882.47801612855 0.000000000054 -1882.47801613 15 1.875003723963e+03 -8.693702070186e+03 2.802712723233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 2818572288 MDV= 1563920370 LenX= 1563920370 LenY= 1563820073 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270272101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 3.71D+02 1.01D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.09D+02 2.76D+00. 162 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 3.51D-01 7.53D-02. 162 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.46D-04 9.83D-04. 80 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.99D-08 2.16D-05. 3 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.77D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 5.64D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 733 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.127 0.015 207.760 -0.713 -0.031 212.018 446.461 0.023 327.252 0.588 -0.110 394.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4110.100S 2017-08-28T23:31:24.000+02:00 -100.68079 -100.68079 -18.78808 -18.78807 -14.00473 -14.00472 -9.95951 -9.95949 -9.95424 -9.95422 -9.95263 -9.95262 -9.93791 -9.93791 -9.93293 -9.93293 -9.93212 -9.93212 -9.90901 -9.90898 -9.90559 -9.90557 -9.89191 -9.89191 -9.15942 -9.15942 -6.98492 -6.98492 -6.97174 -6.97173 -6.97152 -6.97152 -0.96464 -0.96384 -0.85249 -0.85244 -0.77578 -0.76254 -0.76227 -0.71335 -0.70093 -0.69108 -0.68875 -0.68190 -0.66167 -0.64049 -0.62545 -0.58908 -0.57196 -0.56670 -0.56585 -0.55412 -0.52561 -0.52356 -0.52175 -0.48860 -0.47093 -0.45443 -0.45418 -0.44423 -0.44207 -0.42862 -0.42248 -0.41831 -0.41063 -0.40982 -0.40025 -0.39598 -0.39097 -0.38455 -0.38267 -0.37762 -0.36396 -0.35932 -0.35826 -0.35728 -0.35380 -0.34875 -0.34498 -0.33594 -0.32891 -0.32867 -0.32697 -0.32616 -0.32029 -0.31559 -0.31141 -0.30772 -0.30543 -0.29291 -0.28571 -0.27700 -0.24949 -0.24949 -0.24746 -0.24745 -0.24334 -0.22953 -0.17789 -0.17703 -0.17415 -0.04063 -0.02314 -0.02307 -0.01566 0.04546 0.05105 0.06794 0.07089 0.07477 0.07605 0.08312 0.08485 0.08605 0.08758 0.09888 0.10621 0.11000 0.11262 0.11709 0.11716 0.12310 0.12366 0.12838 0.13472 0.13738 0.14179 0.14310 0.15210 0.15372 0.15566 0.15630 0.15696 0.15803 0.16945 0.17060 0.17335 0.17353 0.18213 0.18228 0.18357 0.18466 0.18745 0.19167 0.19732 0.20204 0.20963 0.21321 0.21342 0.22486 0.22532 0.23683 0.23760 0.25039 0.25464 0.25641 0.26117 0.26136 0.26638 0.26816 0.28553 0.28757 0.28933 0.28964 0.29498 0.29719 0.29852 0.31744 0.31942 0.32592 0.32920 0.32982 0.33411 0.33702 0.34891 0.35804 0.36643 0.37064 0.37077 0.37891 0.38270 0.38873 0.39970 0.40016 0.40562 0.40911 0.41039 0.41929 0.42042 0.42639 0.42964 0.43253 0.43615 0.44098 0.44572 0.45398 0.46201 0.47141 0.47514 0.48013 0.48217 0.48721 0.50621 0.51028 0.52111 0.54497 0.56842 0.61107 0.61271 0.61704 0.62713 0.63939 0.65714 0.66554 0.70752 0.70968 0.71296 0.71303 0.72666 0.74242 0.76829 0.77231 0.77475 0.79980 0.80043 0.83501 0.83598 0.86413 0.86430 0.87543 0.87919 0.88231 0.88911 0.90598 0.91053 0.92429 0.92567 0.92574 0.93337 0.94903 0.95165 0.95443 0.96013 0.96757 0.98750 1.00483 1.00491 1.02840 1.04212 1.04857 1.05282 1.05623 1.06380 1.06862 1.07766 1.08220 1.08240 1.08874 1.09447 1.09700 1.11130 1.11227 1.14204 1.14595 1.16167 1.16222 1.16588 1.17682 1.20692 1.21353 1.21628 1.27051 1.27426 1.30925 1.34321 1.34720 1.35259 1.39265 1.41269 1.47600 1.50146 1.51679 1.76283 1.84486 5.91122 5.91123 5.91288 5.91289 5.93037 5.93038 8.66374 8.66391 22.27876 22.47200 22.47208 22.50747 22.50844 22.52600 22.52718 22.52817 22.57440 22.59973 22.60000 22.62225 22.63081 22.63086 22.63784 22.63920 22.70449 22.77633 31.51590 31.51596 41.55271 41.58519 217.53704 217.53723 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 53 54 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.083454 -0.083472 -0.273155 -0.273140 -0.112839 -0.112846 -0.416541 -0.416443 -0.329775 -0.329767 -0.341580 -0.341564 -0.286856 -0.286925 -0.571462 -0.571480 -0.661569 -0.661561 0.353501 0.353484 -0.321265 -0.388719 -0.388720 -0.321267 0.223970 0.228410 0.223921 0.228394 0.233042 0.231813 0.233033 0.231845 0.203280 0.212031 0.203264 0.212040 0.220188 0.206503 0.220184 0.206524 0.261545 0.267284 0.261560 0.267290 0.212256 0.213534 0.224134 0.212261 0.213521 0.224141 0.248378 0.247347 0.247352 0.248373 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C -0.083454 -0.083472 -0.273155 -0.273140 -0.112839 -0.112846 0.035839 0.035872 0.135079 0.135111 0.073730 0.073739 0.139834 0.139783 -0.042634 -0.042630 -0.011645 -0.011637 0.353501 0.353484 -0.072887 -0.141372 -0.141369 -0.072894 0.00000 -4.24394673e-04 -1.67708133e+00 -7.91498845e-04 3.27126990e+02 1.51271972e-02 2.07760474e+02 -7.12726718e-01 -3.05136767e-02 2.12018254e+02 -0.0008 0.0013 0.0016 1.4401 2.6325 4.3293 8.3806 16.4479 17.9256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3521 16.4479 17.3469 27.7915 29.0256 35.9871 46.4781 51.2342 64.8397 64.9868 73.4541 84.3561 91.6530 96.3161 134.8457 142.3717 149.2073 155.6246 162.4795 172.1096 198.6539 211.2921 222.5537 247.5215 249.7796 273.4672 292.2303 314.3695 321.6146 356.9761 369.5626 391.0902 403.6485 417.0577 428.1976 478.5172 479.2342 491.2551 499.2421 513.4744 568.4765 632.3952 652.5889 655.8755 709.2219 725.5049 766.5943 769.4735 785.1372 792.7205 793.4186 797.6538 807.7458 809.0732 819.7265 827.3936 830.0426 926.0635 942.0051 954.4063 954.6871 981.8592 984.3684 997.9371 1008.4849 1008.5616 1046.1836 1046.3253 1065.3290 1065.6329 1077.0312 1077.0824 1088.1224 1088.1697 1102.2476 1102.6149 1116.7246 1120.4588 1120.4656 1169.4086 1169.6030 1171.3893 1197.4704 1223.2367 1223.3219 1236.6050 1237.5807 1240.1394 1254.3310 1254.4755 1279.5484 1279.6408 1294.3108 1294.4270 1301.9314 1302.9601 1303.1095 1331.5984 1334.3909 1359.3448 1359.5048 1364.6373 1367.0984 1372.7725 1388.3038 1388.3637 1391.2978 1394.6395 1424.2017 1450.7466 1450.8202 1461.3699 1461.7286 1470.3836 1471.8556 1473.7313 1474.6903 1481.4322 1481.5959 1485.3977 1487.5702 1487.7460 1488.3850 1498.8029 1585.1591 1628.9947 2881.0770 2881.1284 2924.5111 2924.7093 2940.9630 2941.1342 2950.5456 2951.0209 2984.2059 2984.2369 3017.6370 3017.7012 3024.4183 3024.4248 3047.9994 3048.0247 3061.9416 3061.9659 3064.3216 3064.3783 3078.0859 3078.1550 3091.6035 3091.6221 3149.3921 3149.4604 3149.6342 3150.5084 3168.7761 3172.4728 9.3233 6.4452 8.6230 5.5005 4.0569 3.6357 4.0243 5.1900 2.7632 2.4465 3.4034 3.5200 2.7369 2.6070 2.4956 2.3203 2.3226 1.7879 3.3389 4.2719 4.9797 3.6335 1.9040 1.4842 2.3914 3.1945 3.0828 3.3604 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