Gaussian 09 GINC-KIMIK2069 CBGUSER 000187206 EM64L-G09RevD.01 12-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 439.11519999999973 0 1 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16546.inp" -scrdir="/scratch/" chk=000187206.chk nprocshared=4 mem=3GB #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 000187206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 28 29 29 25 25 14 15 14 17 11 36 12 37 13 38 16 45 16 30 50 12 13 31 14 32 15 33 34 16 35 20 21 19 24 25 39 22 23 22 40 23 41 42 43 26 27 44 28 46 29 47 30 48 30 49 1.7797 1.7748 1.4483 1.4367 1.4261 1.3963 1.4329 0.9866 1.4327 0.9861 1.4322 0.988 1.371 0.9978 1.2025 1.3737 0.9887 1.5425 1.5452 1.1166 1.5459 1.1162 1.5441 1.118 1.1057 1.5325 1.1186 1.4046 1.3964 1.5158 1.5143 1.5354 1.129 1.4073 1.4016 1.3925 1.0874 1.3971 1.0909 1.0918 1.0918 1.4046 1.4059 1.115 1.3955 1.0913 1.3921 1.0904 1.402 1.0852 1.4051 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 12 13 16 30 5 5 5 12 12 13 6 6 6 11 11 14 7 7 7 11 11 15 3 3 3 4 4 12 3 3 3 13 13 16 8 8 9 4 4 20 19 19 19 24 24 25 18 18 22 17 17 22 17 17 23 19 19 20 19 19 21 18 18 26 1 1 1 2 2 18 24 24 28 24 24 29 26 26 30 27 27 30 10 10 28 3 4 5 6 7 8 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 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 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 17 36 37 38 45 50 12 13 31 13 31 31 11 14 32 14 32 32 11 15 33 15 33 33 4 12 34 12 34 34 13 16 35 16 35 35 9 15 15 20 21 21 24 25 39 25 39 39 22 23 23 22 40 40 23 41 41 20 42 42 21 43 43 26 27 27 2 18 44 18 44 44 28 46 46 29 47 47 30 48 48 30 49 49 28 29 29 114.4932 118.9844 109.7661 109.9942 109.5677 112.7706 112.1758 109.0832 103.2429 109.079 112.8382 110.6577 111.6153 103.7727 108.3237 110.2757 111.8657 111.5575 110.7816 108.3157 103.2038 110.159 111.9851 110.5633 112.307 103.5541 110.7883 110.1769 103.5801 112.2902 115.6364 111.103 102.8537 110.0975 110.6694 111.206 110.6256 121.5156 108.3487 130.1208 112.9238 124.5078 122.5424 111.9204 108.5688 108.7928 112.923 107.1221 107.3356 118.9385 121.3323 119.7277 118.1583 120.1988 121.6413 118.1876 121.0042 120.7656 120.6549 120.0436 119.299 120.7252 120.1587 119.1105 117.9572 122.5941 119.4451 106.6833 109.4647 108.0115 109.9778 108.9076 113.5508 120.9492 119.9431 119.107 120.7885 120.6142 118.5966 118.2689 120.5332 121.198 118.4846 121.8181 119.6967 122.7131 115.2235 122.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 15 15 15 14 14 14 17 17 17 14 14 36 36 36 37 37 37 38 38 38 45 45 50 50 5 5 5 13 13 13 31 31 31 5 5 5 12 12 12 31 31 31 6 6 6 11 11 11 32 32 32 7 7 7 11 11 11 33 33 33 3 3 13 13 35 35 4 4 21 21 4 4 20 20 24 24 25 25 39 39 19 19 25 25 39 39 19 19 19 24 24 24 39 39 39 18 18 23 23 18 18 22 22 17 17 40 40 17 17 41 41 18 18 27 27 18 18 26 26 24 24 46 46 24 24 47 47 26 26 48 48 27 27 49 49 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 14 14 14 15 15 15 14 14 14 17 17 11 11 11 12 12 12 13 13 13 16 16 30 30 12 12 12 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 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 4 12 34 13 16 35 3 12 34 20 21 12 13 31 11 14 32 11 15 33 9 15 28 29 6 14 32 6 14 32 6 14 32 7 15 33 7 15 33 7 15 33 3 4 34 3 4 34 3 4 34 3 16 35 3 16 35 3 16 35 8 9 8 9 8 9 22 40 22 40 23 41 23 41 22 23 22 23 22 23 26 27 26 27 26 27 1 2 44 1 2 44 1 2 44 20 42 20 42 21 43 21 43 19 42 19 42 19 43 19 43 28 46 28 46 29 47 29 47 30 48 30 48 30 49 30 49 10 29 10 29 10 28 10 28 -170.4697 -59.9903 69.248 59.8131 178.2464 -63.834 -71.705 172.5848 47.1294 -158.9466 22.8747 -64.1712 175.6079 56.8029 -169.1938 71.7861 -49.5995 71.8231 -169.314 -49.218 1.3267 -179.9443 0.5591 -179.6105 83.4721 -159.9668 -35.244 -162.4036 -45.8426 78.8803 -36.5331 80.0279 -155.2492 -83.6721 163.1795 37.1185 158.7112 45.5627 -80.4983 33.3576 -79.7909 154.1481 165.234 -84.3034 38.977 51.4601 161.9227 -74.7969 -73.693 36.7697 160.0501 -167.4067 78.9867 -44.395 -51.1228 -164.7294 71.889 73.9813 -39.6253 -163.007 97.0123 -84.4047 -144.2507 34.3323 -20.5345 158.0485 -178.5166 1.028 -0.297 179.2476 178.6398 0.9955 0.6298 -177.0145 -143.5829 36.8546 91.101 -88.4614 -25.4084 155.0291 81.8519 -97.4495 -155.2691 25.4295 -37.3129 143.3857 -63.3499 179.7483 57.4336 171.9244 55.0227 -67.2921 54.0933 -62.8084 174.8768 -179.0271 0.3955 0.5425 179.9652 179.3611 -1.5028 -0.198 178.9381 -0.2982 -179.7251 -179.8359 0.7372 -0.3722 -179.5172 177.278 -1.867 -179.4615 0.2218 -0.1374 179.5459 179.543 -0.7586 0.2516 179.9501 -0.0664 179.9562 -179.7524 0.2702 -0.1561 179.5711 -179.8605 -0.1333 179.984 0.1651 -0.0388 -179.8577 -179.8864 -0.0549 0.3804 -179.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 132016 LenC2= 19582 LenP2D= 58418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.28D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00312 0.00442 0.00483 0.00559 0.00654 0.00760 0.01006 0.01168 0.01259 0.01467 0.01551 0.01657 0.01875 0.02031 0.02038 0.02040 0.02054 0.02059 0.02074 0.02076 0.02084 0.02095 0.02100 0.02108 0.02110 0.02114 0.02127 0.02132 0.02150 0.02156 0.02414 0.02878 0.03131 0.04080 0.04541 0.04688 0.04853 0.05023 0.05158 0.05393 0.05427 0.05574 0.06032 0.06191 0.06264 0.06596 0.06723 0.06862 0.07094 0.07441 0.08288 0.09264 0.10841 0.11229 0.13908 0.14819 0.15775 0.15881 0.15973 0.15985 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16009 0.16076 0.16206 0.16557 0.16972 0.18714 0.19189 0.19402 0.19868 0.20569 0.22001 0.22032 0.22706 0.22960 0.23305 0.23978 0.24163 0.24552 0.24655 0.24990 0.25050 0.25148 0.25427 0.26241 0.26624 0.27355 0.27455 0.27514 0.27899 0.29219 0.29398 0.30310 0.30701 0.31702 0.31774 0.31837 0.31936 0.32027 0.32227 0.32691 0.33056 0.33345 0.34618 0.34665 0.34758 0.34857 0.35015 0.35055 0.35113 0.35349 0.36017 0.38231 0.40156 0.40548 0.40750 0.41341 0.41476 0.41701 0.41801 0.42326 0.44844 0.44920 0.45148 0.45361 0.45639 0.46050 0.46672 0.47287 0.48083 0.48864 0.49738 0.49830 0.49939 0.50136 0.50356 0.50622 0.99282 RFO step: Lambda=-6.63296233D-08. 1 2 0.00144213 0.00000090 0.00000058 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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0.00014 -0.00012 -0.00007 -0.00015 -0.00009 0.00007 0.00014 0.00010 0.00010 0.00005 0.00005 -0.00001 0.00000 -0.00007 -0.00006 -0.00011 -0.00004 -0.00011 -0.00004 0.00007 -0.00001 0.00005 -0.00002 3.54558 3.54569 2.79534 2.80619 2.70971 2.68614 2.76612 1.87359 2.76927 1.87193 2.76229 1.87299 2.63612 1.88240 2.35274 2.65509 1.86952 2.89746 2.90102 2.10289 2.90554 2.09608 2.91093 2.09520 2.10651 2.88757 2.09482 2.66654 2.67004 2.91163 2.90192 2.91595 2.09127 2.67918 2.67621 2.66069 2.06749 2.66696 2.06587 2.07038 2.06985 2.67507 2.68234 2.07408 2.66542 2.07207 2.66064 2.07123 2.67477 2.07433 2.67058 2.06694 1.93837 2.07127 1.88267 1.89509 1.87796 1.91346 1.93736 1.94983 1.85227 1.92015 1.94636 1.88940 1.90558 1.84510 1.95359 1.94423 1.90774 1.93092 1.88251 1.93434 1.84840 1.94140 1.92136 1.90598 1.91177 1.89080 1.90780 1.91256 1.86303 1.93599 1.95209 1.93000 1.82989 1.93151 1.94544 1.91569 1.90997 2.15526 1.92849 2.19926 2.01300 2.16092 2.10909 1.95196 1.92813 1.87925 1.96759 1.88140 1.84981 2.09192 2.12477 2.06650 2.08292 2.08197 2.11827 2.07555 2.10590 2.10024 2.11365 2.08767 2.08173 2.11828 2.09524 2.06893 2.06729 2.15415 2.06064 1.88790 1.94082 1.83301 1.94203 1.85093 2.00182 2.11954 2.08524 2.07840 2.11731 2.10528 2.06029 2.08444 2.09503 2.10371 2.08800 2.11959 2.07558 2.14766 2.03910 2.09641 -3.12147 -1.09763 1.04733 1.05949 -3.12477 -1.06711 -1.36199 2.86849 0.73784 -2.83986 0.32223 -0.96465 -3.08954 1.13430 -3.08372 1.12396 -0.98536 1.03815 3.12159 -1.08585 0.00616 -3.11668 0.00004 -3.13596 1.13965 -3.03788 -0.96740 -3.07387 -0.96821 1.10227 -0.97722 1.12843 -3.08427 -1.18980 3.05434 0.95484 2.96629 0.92725 -1.17225 0.87919 -1.15985 3.02384 3.07554 -1.16617 0.95430 1.03745 3.07893 -1.08379 -1.06292 0.97856 3.09903 -3.04869 1.20617 -0.91281 -0.95673 -2.98505 1.17915 1.13927 -0.88905 -3.00803 1.70651 -1.41575 -2.48804 0.67288 -0.36574 2.79518 3.13715 0.00183 -0.02428 3.12359 -3.13883 0.06148 0.02433 -3.05854 -2.28787 0.85099 1.78845 -1.35588 -0.22408 2.91478 1.53818 -1.55194 -2.55978 0.63328 -0.52433 2.66873 -1.00165 -3.10751 1.07482 3.08342 0.97756 -1.12329 1.02927 -1.07659 3.10574 -3.12696 -0.00299 0.01727 3.14124 3.12712 -0.05639 -0.01716 3.08251 0.00308 -3.12095 3.13826 0.01423 -0.00329 -3.10358 3.07978 -0.02051 -3.08933 0.04846 0.00358 3.14137 3.09042 -0.07824 0.00011 3.11464 -0.00185 -3.14046 -3.13966 0.00492 -0.00547 3.13032 -3.12068 0.01511 -3.13943 -0.00361 -0.00084 3.13498 -3.13981 0.00721 0.00745 -3.12872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.005973 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 28 29 29 25 25 14 15 14 17 11 36 12 37 13 38 16 45 16 30 50 12 13 31 14 32 15 33 34 16 35 20 21 19 24 25 39 22 23 22 40 23 41 42 43 26 27 44 28 46 29 47 30 48 30 49 1.8761 1.8762 1.4793 1.485 1.4339 1.4215 1.4638 0.9915 1.4654 0.9906 1.4618 0.9911 1.395 0.9961 1.245 1.405 0.9893 1.5332 1.5351 1.1128 1.5375 1.1092 1.5403 1.1087 1.1147 1.5281 1.1086 1.4111 1.4129 1.5408 1.5356 1.5432 1.1067 1.4178 1.4162 1.408 1.0941 1.4113 1.0932 1.0956 1.0953 1.4156 1.4195 1.0976 1.4105 1.0965 1.4079 1.096 1.4154 1.0977 1.4132 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 11 12 13 16 30 5 5 5 12 12 13 6 6 6 11 11 14 7 7 7 11 11 15 3 3 3 4 4 12 3 3 3 13 13 16 8 8 9 4 4 20 19 19 19 24 24 25 18 18 22 17 17 22 17 17 23 19 19 20 19 19 21 18 18 26 1 1 1 2 2 18 24 24 28 24 24 29 26 26 30 27 27 30 10 10 28 3 4 5 6 7 8 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 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 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 17 36 37 38 45 50 12 13 31 13 31 31 11 14 32 14 32 32 11 15 33 15 33 33 4 12 34 12 34 34 13 16 35 16 35 35 9 15 15 20 21 21 24 25 39 25 39 39 22 23 23 22 40 40 23 41 41 20 42 42 21 43 43 26 27 27 2 18 44 18 44 44 28 46 46 29 47 47 30 48 48 30 49 49 28 29 29 111.065 118.6834 107.8648 108.5808 107.5996 109.6299 111.0041 111.7116 106.1325 110.0136 111.5188 108.2604 109.1783 105.7152 111.9427 111.3889 109.3087 110.6337 107.856 110.827 105.9007 111.2293 110.0825 109.2068 109.5496 108.3375 109.2967 109.5714 106.7496 110.9261 111.8584 110.5917 104.8313 110.6656 111.4788 109.7581 109.4273 123.4906 110.4855 126.0141 115.3366 123.8128 120.8399 111.8447 110.4724 107.6692 112.7383 107.7957 105.9817 119.8595 121.7422 118.3982 119.3427 119.288 121.3683 118.9205 120.6567 120.3364 121.1061 119.6121 119.2742 121.3706 120.0525 118.5346 118.45 123.4236 118.0638 108.1775 111.198 105.0304 111.2737 106.0558 114.6759 121.4419 119.4767 119.0811 121.3135 120.6226 118.0464 119.4311 120.0357 120.5331 119.6353 121.4465 118.9174 123.0539 116.8321 120.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 15 15 15 14 14 14 17 17 17 14 14 36 36 36 37 37 37 38 38 38 45 45 50 50 5 5 5 13 13 13 31 31 31 5 5 5 12 12 12 31 31 31 6 6 6 11 11 11 32 32 32 7 7 7 11 11 11 33 33 33 3 3 13 13 35 35 4 4 21 21 4 4 20 20 24 24 25 25 39 39 19 19 25 25 39 39 19 19 19 24 24 24 39 39 39 18 18 23 23 18 18 22 22 17 17 40 40 17 17 41 41 18 18 27 27 18 18 26 26 24 24 46 46 24 24 47 47 26 26 48 48 27 27 49 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 14 14 14 15 15 15 14 14 14 17 17 11 11 11 12 12 12 13 13 13 16 16 30 30 12 12 12 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 20 20 20 20 21 21 21 21 19 19 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 4 12 34 13 16 35 3 12 34 20 21 12 13 31 11 14 32 11 15 33 9 15 28 29 6 14 32 6 14 32 6 14 32 7 15 33 7 15 33 7 15 33 3 4 34 3 4 34 3 4 34 3 16 35 3 16 35 3 16 35 8 9 8 9 8 9 22 40 22 40 23 41 23 41 22 23 22 23 22 23 26 27 26 27 26 27 1 2 44 1 2 44 1 2 44 20 42 20 42 21 43 21 43 19 42 19 42 19 43 19 43 28 46 28 46 29 47 29 47 30 48 30 48 30 49 30 49 10 29 10 29 10 28 10 -178.8438 -62.8848 60.013 60.6939 -179.0335 -61.1541 -78.0162 164.3826 42.2861 -162.7005 18.4791 -55.2292 -176.9765 65.0339 -176.7407 64.3334 -56.5182 59.5354 178.8997 -62.1581 0.3754 -178.5424 0.0017 -179.6732 65.2651 -174.0771 -55.4505 -176.1484 -55.4907 63.136 -56.0197 64.6381 -176.7352 -68.1885 174.9922 54.6841 169.941 53.1217 -67.1864 50.3541 -66.4651 173.2267 176.2328 -66.7998 54.7078 59.4531 176.4205 -62.0719 -60.8889 56.0786 177.5862 -174.6529 69.1355 -52.2726 -54.8 -171.0116 67.5803 65.301 -50.9106 -172.3187 97.631 -81.2533 -142.6878 38.4279 -21.0877 160.0281 179.7454 0.1075 -1.3961 178.966 -179.8438 3.5239 1.3979 -175.2344 -131.0319 48.8105 102.5154 -77.6423 -12.7853 167.0571 88.1426 -88.9213 -146.6476 36.2884 -30.0286 152.9075 -57.382 -178.0508 61.584 176.6658 55.997 -64.3682 58.9731 -61.6958 177.939 -179.1646 -0.1707 0.9878 179.9817 179.1727 -3.229 -0.9827 176.6155 0.1802 -178.817 179.8103 0.813 -0.19 -177.8237 176.4534 -1.1803 -177.0111 2.7682 0.212 179.9913 177.0766 -4.4774 0.002 178.4481 -0.112 -179.9408 -179.8922 0.279 -0.3126 179.3538 -178.7975 0.869 -179.8694 -0.2047 -0.0414 179.6233 -179.9015 0.4134 0.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 439.11519999999973 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851476 0.000000 7.704987 9.077866 0.000000 6.199924 8.077905 2.258205 0.000000 10.678128 12.615839 4.070868 4.676053 0.000000 8.131382 10.368480 3.680510 2.971732 2.978832 0.000000 10.989927 12.400196 3.618417 5.411378 2.962176 4.667648 0.000000 9.443597 10.054169 3.052125 5.203415 5.946999 6.390596 3.798358 0.000000 10.322459 11.188695 3.075270 5.120680 5.025792 6.202003 3.482951 2.246990 0.000000 8.150749 6.273978 9.173425 9.483203 13.219950 12.226307 12.023135 8.445232 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2.171989 2.760810 2.808257 4.252287 5.084620 9.018721 7.576974 6.248605 5.322052 7.391478 6.635138 9.694968 9.265021 10.449463 9.818941 11.243622 10.656876 11.336692 0.000000 8.748782 10.890817 2.688831 2.574857 2.721222 2.136248 4.206807 5.564440 4.644461 11.657804 2.186276 1.109248 2.821978 2.154103 3.313824 4.417281 3.986281 8.355968 6.815569 4.840987 4.838878 6.210683 6.210403 9.036101 9.036665 9.425376 9.536463 10.240827 10.345768 10.673811 3.090410 0.000000 10.441581 12.206318 2.780742 4.442575 2.586859 4.151011 2.130713 4.043710 2.656587 11.900762 2.169303 2.834694 1.108741 3.382313 2.178247 2.710191 5.596212 9.701904 8.217765 6.781956 5.867651 7.994259 7.243501 10.056154 10.383500 10.448113 10.242926 10.987556 10.793776 11.150162 3.085302 2.669962 0.000000 6.607736 8.623238 2.129717 2.107226 4.182484 2.746568 4.322895 4.484874 5.015107 9.997249 2.794796 2.209690 3.319145 1.114745 2.695103 4.064138 2.653247 6.436792 4.993791 3.908496 2.776806 4.907889 4.073123 7.135696 6.762269 7.912293 7.349052 8.779469 8.272394 8.940174 2.586640 3.102277 4.042175 0.000000 8.570300 10.081874 2.143808 4.034814 4.155108 4.431470 2.575200 2.437165 3.316176 10.154976 2.825616 3.356869 2.180797 2.719871 1.108560 2.165850 4.568615 7.938301 6.610426 5.970865 4.166801 6.846926 5.362906 8.228830 8.323702 8.937495 8.106255 9.482247 8.698890 9.365728 2.658815 4.019081 3.093016 2.493971 0.000000 10.318545 12.736133 4.743619 4.947384 0.991482 2.483092 3.809535 6.836194 6.084139 14.061712 2.004037 2.615191 3.265039 4.057903 4.501313 5.764297 6.262501 10.505284 8.998094 7.143451 6.934893 8.468149 8.296277 11.308652 10.864286 11.914187 11.651084 12.778382 12.532978 13.068262 2.401730 2.923333 3.493489 4.353554 4.789583 0.000000 7.411971 9.987478 4.057021 2.604133 3.762956 0.990591 5.706602 7.056692 6.717652 12.097414 3.263589 2.013420 4.524007 2.702643 4.811031 6.189433 3.724539 7.757214 6.291411 4.174868 4.807255 5.492334 5.983834 8.783839 8.151503 9.363001 9.394781 10.425550 10.454976 10.930434 3.506078 2.378086 4.785984 3.055350 5.058019 3.333844 0.000000 11.541103 13.395705 4.459651 6.104495 2.532327 4.956086 0.991149 4.776160 4.079939 13.410574 2.626867 4.085010 1.998853 4.772598 3.263919 3.855254 7.193842 11.155156 9.713930 8.456390 7.280394 9.621556 8.617530 11.554974 11.576166 12.148860 11.548654 12.698190 12.123030 12.681717 2.876338 4.391314 2.393134 4.948321 3.495220 3.424840 5.859696 0.000000 2.941952 2.969580 7.584276 6.189414 10.960762 8.631373 11.099207 9.148181 10.038216 6.209989 9.702047 8.506301 9.961776 7.224014 8.828250 9.331819 4.817176 1.106652 2.152630 4.004701 4.611940 2.600879 3.451263 2.149786 2.132249 2.623333 3.433582 4.019752 4.591329 4.822474 9.669959 8.739077 10.286565 7.100145 8.756747 10.970889 8.040303 11.852926 0.000000 5.048289 7.206256 4.825785 2.575888 7.078084 4.602806 8.137511 7.658283 7.652092 9.387806 6.148078 4.667072 6.770417 3.976415 6.228382 7.143122 2.167613 4.747260 3.458027 1.094069 3.439380 2.187029 3.912988 5.819978 5.547900 6.124654 6.827941 7.311361 7.914407 8.125053 6.416449 4.652887 6.890404 4.349322 6.510797 6.938862 3.802549 8.624644 4.696423 0.000000 5.823481 7.088342 2.486578 2.772623 6.257939 4.961659 5.641800 3.857849 4.942861 7.590971 4.822007 4.183029 4.691314 2.651265 3.371239 3.978501 2.183286 4.760724 3.453022 3.446636 1.093212 3.917290 2.178386 5.078739 5.332606 5.811295 5.163732 6.520429 5.947231 6.576921 4.766867 4.672601 5.216474 2.417821 3.210829 6.597542 4.990800 6.488434 5.577873 4.340275 0.000000 3.349561 4.987080 6.449515 4.558597 9.319439 6.820097 9.964242 8.709151 9.171850 7.929282 8.218041 6.852766 8.690760 5.819070 7.823316 8.550947 3.423597 2.753134 2.178407 2.165954 3.921106 1.095597 3.429772 3.992823 3.624823 4.300794 5.220098 5.658751 6.389583 6.572040 8.309442 6.977434 8.921321 5.889367 7.911470 9.222131 6.091602 10.589583 2.339142 2.513348 5.012835 0.000000 4.443642 4.840018 4.926075 4.653592 8.687782 7.044982 8.030733 5.644525 7.050441 5.712217 7.254353 6.509361 7.165357 4.984950 5.787752 6.136464 3.418595 2.799573 2.181498 3.913532 2.160621 3.432086 1.095312 2.834019 3.307239 3.866881 2.732254 4.616267 3.709878 4.545733 7.088181 6.968279 7.678137 4.625611 5.499313 8.943470 6.875842 8.910644 3.831887 5.007252 2.486815 4.343118 0.000000 2.406754 2.421509 7.361156 6.459092 10.563390 8.434602 10.279025 8.324439 9.806796 6.587049 9.191754 8.351471 9.447202 6.971269 8.221039 8.817888 5.131179 2.236129 2.856796 5.001821 4.339351 3.987547 3.118865 2.917574 1.097563 4.302237 2.900198 5.322509 4.256870 5.299871 8.827415 8.935800 10.070706 6.397447 7.767938 10.599884 8.119548 11.089603 3.092783 5.944729 4.946600 4.367784 2.884978 0.000000 10.294141 10.949730 3.957537 6.182265 6.812377 7.469504 4.483084 0.996125 2.418758 8.853543 5.736392 6.128442 4.415870 5.317395 3.277574 1.967765 6.364364 8.776179 7.716741 7.671165 5.603759 8.256917 6.401479 8.456652 9.453537 8.836527 8.080593 8.866662 8.110989 8.507325 5.920147 6.312043 4.632411 5.436513 3.419055 7.656061 7.936890 5.393840 9.634538 8.354766 4.600934 9.314925 6.157949 8.903308 0.000000 5.299405 4.512565 7.893539 6.910288 11.682967 9.699230 11.538473 9.076440 9.784884 4.639864 10.424455 9.259311 10.379524 7.937328 9.153991 9.294237 5.634028 2.716202 3.398482 5.005767 5.328602 3.870629 4.271774 2.175700 4.098443 1.096493 3.427997 2.166857 3.914010 3.429952 10.578103 9.280678 10.519836 8.045028 9.267569 11.852423 9.146022 12.338139 2.385461 5.665307 6.123810 3.762599 4.444724 4.798408 9.337312 0.000000 4.528079 3.284378 7.459042 7.131042 11.180600 9.452172 10.382501 7.689164 9.328469 4.552765 9.737631 9.028000 9.635093 7.516003 8.214465 8.421236 5.805789 2.845156 3.559894 5.932091 4.679900 4.962891 3.378922 2.191174 2.751693 3.434357 1.096049 3.915133 2.152838 3.419936 9.469259 9.513676 10.183954 7.058845 7.813347 11.407992 9.236359 11.291758 3.816079 6.983813 5.012998 5.481267 2.559897 2.250495 8.044822 4.348743 0.000000 7.460638 5.987006 8.948258 8.536010 13.024545 11.427705 12.416254 9.385492 10.160059 2.749229 11.732563 10.739771 11.381731 9.359350 10.036518 9.801570 7.352727 4.714040 5.378722 7.045813 6.775322 6.090660 5.774525 3.455159 5.921934 2.178174 3.917242 1.097698 3.448751 2.187919 11.932503 10.703370 11.453665 9.504631 10.180925 13.351738 10.994539 13.282031 4.701554 7.768252 7.278909 6.173084 5.567229 6.352239 9.389701 2.492909 5.012799 0.000000 6.935063 5.130474 8.557464 8.707264 12.567072 11.211354 11.340718 8.041119 9.709617 2.593323 11.118114 10.532375 10.697537 8.996235 9.177899 8.967153 7.477400 4.787234 5.477107 7.724703 6.270124 6.831583 5.142621 3.461605 5.084922 3.911151 2.187559 3.434311 1.093782 2.165299 10.953826 10.896608 11.135522 8.678327 8.868841 12.950585 11.062563 12.306823 5.563767 8.769522 6.364229 7.343652 4.211548 4.733532 8.094477 5.007563 2.494176 4.342457 0.000000 8.928323 7.054955 9.824609 9.909882 14.023115 12.744955 12.933023 9.476766 10.530146 0.989313 12.675240 11.911582 12.106050 10.464049 10.652746 10.166877 8.767798 6.231453 6.901987 8.765022 7.891496 7.886989 6.908928 4.724625 7.160440 3.943127 4.421186 2.545218 3.243577 1.987269 12.804511 11.952971 12.233851 10.507936 10.695111 14.467337 12.462112 13.862802 6.520936 9.615958 8.117368 8.163143 6.351696 7.283955 9.295539 4.662459 5.363886 2.393188 3.565897 0.000000 0.1964794 0.0574899 0.0478697 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= 332 332 332 332 332 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 26106 NPrTT= 132016 LenC2= 19339 LenP2D= 57505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.71D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 332 332 332 332 332 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2293.61550846655 -2293.64660437752 -0.031095910967 -2294.00338626731 -0.356781889788 -2293.78864173639 0.214744530916 -2294.10210168560 -0.313459949208 -2294.11472670793 -0.012625022328 -2294.11565608279 -0.000929374868 -2294.11609395795 -0.000437875152 -2294.11611265363 -0.000018695681 -2294.11615854926 -0.000045895637 -2294.11616610973 -0.000007560468 -2294.11616311352 0.000002996211 -2294.11616690648 -0.000003792961 -2294.11616705237 -0.000000145885 -2294.11616705728 -0.000000004913 -2294.11616705747 -0.000000000188 -2294.11616705744 0.000000000025 -2294.11616705751 -0.000000000071 -2294.11616706 18 2.286798250971e+03 -1.187994287674e+04 4.060569312044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 402653184 MDV= 402393787 LenX= 402393787 LenY= 402266610 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. -3.91483969e-01 -7.03728958e-02 3.68899976e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 8 8 8 8 8 8 8 8 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 -0.017189077 -0.039867326 -0.006644479 0.045000196 0.004419502 -0.012710424 0.010601326 0.002265959 0.009447228 -0.007034044 -0.012627775 -0.001597595 -0.023618625 -0.005718283 0.012435875 -0.008492250 -0.024748159 -0.010332193 -0.017739179 0.018795090 -0.009558634 0.016457480 0.012427010 -0.022147687 -0.019321390 0.010467984 0.066300936 0.010136943 0.024568151 0.004993165 0.015840051 0.004522017 0.010637807 0.000992826 0.012409184 -0.013339058 0.006064375 -0.004900898 -0.007219432 -0.002648331 0.001071568 0.024558086 -0.009534199 0.003459563 0.003216669 0.004578927 -0.011173491 -0.056164912 -0.003373532 -0.009966721 0.004692080 0.004655958 -0.003901656 0.007111187 0.005198593 -0.001360812 0.004857313 0.002490535 0.001349213 0.000291111 -0.003895443 0.007607304 -0.005676034 0.002562795 -0.004942415 0.004975949 0.003168833 0.004030887 -0.005071234 0.000319299 -0.006433257 0.000554133 -0.018217818 0.024132844 0.002288630 -0.001493551 -0.004697964 0.003409935 -0.003794127 -0.001166782 -0.005008050 -0.000717439 -0.000515733 -0.000814794 0.000031324 0.001244165 -0.000502686 -0.000906036 -0.000469086 -0.004582058 0.009897330 0.003896271 0.002055018 0.003194854 0.009896430 -0.004201762 0.007269449 -0.006179451 -0.004896754 -0.003585317 -0.002722318 -0.004785417 -0.005308984 0.002657582 0.006860215 -0.001219512 -0.002727766 -0.000943635 0.002209112 -0.002683374 0.000239402 -0.000831058 -0.000359012 -0.000026431 -0.005793331 0.004630331 -0.010891692 -0.003125902 -0.002397647 0.001485239 -0.000337501 0.000019468 0.000516649 0.002066137 -0.000716630 0.000613436 0.001220874 0.001984169 0.000290487 0.003979722 -0.004601477 0.008678999 -0.002087850 -0.003872808 0.002040331 -0.000725254 -0.003040069 0.001902130 0.000073127 -0.000453109 -0.002746887 0.001908051 0.003256393 0.007219343 0.001022602 0.003013884 -0.001565737 0.000049030 0.000119049 -0.000243769 0.066300936 0.011756463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2294.15219311836 -2294.15221349685 -0.000020378484 -2294.15221311012 0.000000386726 -2294.15221368513 -0.000000575006 -2294.15221370692 -0.000000021795 -2294.15221373102 -0.000000024101 -2294.15221373129 -0.000000000261 -2294.15221373143 -0.000000000140 -2294.15221373139 0.000000000031 -2294.15221373 9 2.285262238506e+03 -1.175218528494e+04 3.997233598359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 402653184 MDV= 402393787 LenX= 402393787 LenY= 402266610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.00057 0.04194 -0.01016 0.02628 0.01736 0.00080 0.01832 0.00216 -0.00035 0.00282 -0.00610 -0.05164 -0.00605 0.00740 0.00075 0.00004 -0.00007 -0.00047 -0.00674 -0.00030 -0.00012 0.00007 0.00110 -0.00277 -0.00206 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74385 1.22400 0.97461 1.01106 1.08999 0.91553 1.79955 1.78474 1.80276 0.22775 0.22909 0.22740 0.88048 0.69039 0.92233 0.88726 0.60309 0.96630 0.74385 1.22400 0.97451 1.01142 1.08932 0.91585 1.78242 1.80267 1.80194 0.22932 0.22737 0.22749 0.66032 0.92173 0.91174 0.54506 0.94864 0.95064 1.13246 0.85923 0.95066 0.92789 1.18278 0.97389 1.23648 0.38769 0.20133 0.39393 1.13230 0.85937 0.94092 0.90976 0.98070 1.24109 1.22072 0.18662 0.41325 0.39352 1.13233 0.85948 0.94212 0.92349 1.07004 1.05723 1.31658 0.36772 0.28502 0.50482 1.13233 0.85948 0.94190 0.92586 1.21248 0.97931 1.25061 0.43512 0.25516 0.46125 1.13233 0.85947 0.94296 0.92475 0.99510 1.21795 1.22977 0.23076 0.46514 0.45528 1.13238 0.85935 0.95702 0.88840 1.20012 1.04322 1.19875 0.44293 0.25356 0.43224 1.13256 0.85912 0.98144 0.85007 1.06756 1.25138 1.05047 0.36318 0.40106 0.24851 1.13231 0.85944 0.94887 0.89867 1.25016 1.09840 1.10548 0.46863 0.36125 0.30738 1.17439 0.81398 0.73865 0.55319 0.74654 0.88693 0.93088 0.04466 0.09838 0.15133 1.17440 0.81394 0.73893 0.57380 0.89367 0.73227 0.93989 0.12666 0.02179 0.17122 1.17440 0.81403 0.74149 0.55862 0.81245 0.84417 0.90698 0.06089 0.07461 0.13197 1.17454 0.81393 0.75889 0.54932 0.84908 0.72592 0.91172 0.04546 0.04362 0.17436 1.17439 0.81394 0.74530 0.58716 0.82014 0.82572 0.92439 0.04170 0.02792 0.13526 1.17465 0.81386 0.81167 0.23075 0.73894 0.87924 0.80867 0.13136 0.13810 0.09101 1.17447 0.81399 0.77610 0.31953 0.75216 0.92428 0.85160 -0.04324 -0.02608 0.10826 1.17429 0.81391 0.71755 0.67727 0.88524 0.89905 0.85603 0.10499 0.15485 0.08306 1.17438 0.81393 0.75099 0.40765 0.87325 0.88328 0.82684 -0.16261 -0.14574 0.04232 1.17434 0.81408 0.74831 0.55875 0.91409 0.88074 0.83626 0.07171 0.17601 0.22123 1.17432 0.81405 0.74867 0.54927 0.92770 0.88799 0.82258 0.04911 0.15906 0.19798 1.17440 0.81402 0.75373 0.55714 0.91874 0.87920 0.81180 0.13694 0.17662 0.19041 1.17437 0.81392 0.74920 0.58223 0.91176 0.89263 0.81132 0.03543 0.16312 0.24177 1.17436 0.81397 0.74855 0.41385 0.81542 0.86938 0.90500 0.12309 -0.15430 -0.22860 1.17471 0.81378 0.72848 0.91266 0.73198 0.77411 0.95294 0.16464 0.19689 0.19576 1.17439 0.81403 0.75310 0.55126 0.79008 0.91004 0.91052 0.19798 0.16471 0.13027 1.17437 0.81402 0.75057 0.54728 0.79616 0.89986 0.92066 0.25036 0.00909 0.17389 1.17432 0.81414 0.74429 0.53898 0.82993 0.89733 0.90747 0.25913 0.07887 0.14112 1.17433 0.81410 0.74832 0.55333 0.80744 0.92331 0.90014 0.20354 0.14608 0.10564 1.17448 0.81404 0.77623 0.32531 0.80422 0.77643 0.94317 0.15112 0.00452 -0.05191 0.51052 0.26031 0.50798 0.23416 0.50806 0.22774 0.51080 0.26717 0.50862 0.24004 0.47805 0.15219 0.48014 0.15369 0.47929 0.15162 0.51084 0.22067 0.51207 0.23660 0.51189 0.20666 0.51579 0.24121 0.51616 0.23449 0.51039 0.16583 0.47135 0.14232 0.51576 0.25286 0.51807 0.25311 0.51300 0.26534 0.51120 0.23566 0.48434 0.15973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O O O O O O O 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 0.019802 0.031718 -0.246345 -0.278261 -0.458809 -0.453498 -0.453518 -0.407974 -0.205355 -0.430591 -0.138932 -0.186562 -0.119608 -0.046835 -0.095909 0.181743 0.348930 -0.366235 0.535697 -0.395520 -0.330723 -0.412992 -0.375747 0.519276 -0.645968 -0.396378 -0.336267 -0.385573 -0.376218 0.282387 0.229174 0.257855 0.264197 0.222023 0.251340 0.369760 0.366169 0.369087 0.268488 0.251326 0.281451 0.243000 0.249352 0.323783 0.386322 0.231384 0.228825 0.221660 0.253132 0.355937 0.00000 2.79980809e-01 -1.55265680e-01 5.22475859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7116 -0.3946 1.3280 1.5575 -197.5626 -183.6583 -187.5688 21.0725 25.2076 -9.3094 -7.9660 5.9383 2.0278 21.0725 25.2076 -9.3094 -188.5910 177.7634 69.2186 -87.8381 41.7754 125.1895 0.3937 63.8394 76.9428 30.0593 -20207.6885 -4798.5812 -1632.4629 1175.0228 1934.4064 525.0939 -612.5610 1096.6708 -549.8518 -4305.8835 -3527.3680 -1137.2339 -106.8779 571.4805 425.7748 0 -2294.1522137 4.493E-9 2.207E-5 -5.922536,4.4149523,1.5075837,15.6668771,18.7412645,-6.9213149 C01 [X(C20H20Cl2O8)] 0.2799808 -0.1552657 0.5224759 @ -0.000004805 -0.000031349 -0.000004080 0.000038498 -0.000005792 -0.000007772 0.000000865 -0.000016158 0.000024572 0.000030831 -0.000008865 -0.000004968 0.000031627 -0.000000358 -0.000002415 0.000020314 0.000014874 -0.000002688 0.000015582 -0.000025356 0.000026438 -0.000032635 -0.000014239 0.000043508 0.000000584 0.000000144 0.000002855 -0.000003167 -0.000003321 0.000001245 -0.000060872 -0.000003542 -0.000011042 0.000002569 -0.000069147 0.000032764 -0.000067343 0.000027863 -0.000026018 0.000027583 0.000040990 -0.000021602 0.000039735 0.000059694 -0.000016106 0.000024579 -0.000004867 -0.000062817 -0.000023099 0.000020829 0.000003178 0.000007842 -0.000050370 -0.000036418 -0.000004258 0.000007385 -0.000003860 0.000000835 -0.000006280 0.000000492 -0.000012801 -0.000013579 0.000010461 0.000013199 -0.000000052 0.000004356 0.000003031 0.000008090 0.000002112 0.000006857 0.000025888 -0.000029335 -0.000068574 0.000086047 0.000076344 -0.000000036 0.000014732 0.000018377 -0.000010529 -0.000036347 0.000009760 -0.000001196 -0.000013924 0.000009905 0.000013545 0.000028151 0.000015383 -0.000004421 -0.000004156 -0.000023631 0.000009250 -0.000005431 0.000022788 0.000004333 0.000007849 -0.000022234 0.000014687 -0.000006175 -0.000004849 -0.000009464 -0.000012226 0.000011547 -0.000002235 -0.000007217 0.000012189 -0.000005734 0.000017000 0.000000491 -0.000013116 0.000002145 0.000003420 0.000011364 0.000003676 -0.000006171 0.000002279 0.000001185 0.000009682 0.000000708 0.000000919 0.000001673 -0.000000679 -0.000001153 -0.000005315 -0.000002394 -0.000001656 0.000003492 0.000008576 0.000001050 -0.000005243 0.000011668 -0.000016862 -0.000017232 -0.000002033 -0.000000824 -0.000011667 -0.000002113 -0.000001419 -0.000000354 -0.000004350 -0.000000538 -0.000001089 0.000000320 0.000000503 -0.000006444 -0.000002027 -0.000006506 -0.000005428 -0.000003378 -0.000001306 -0.000008256 439.11519999999973 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000187206 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H20Cl2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.11519999999973 0 1 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17414.inp" -scrdir="/scratch/" chk=000187206-Freq.chk nprocshared=4 mem=3GB #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 000187206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000457 0.000072 0.067335 0.024425 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.764515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3175.5371655536 356 824 356 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.11519999999973 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039076 0.000000 7.870705 9.452630 0.000000 6.296164 8.330378 2.361961 0.000000 10.491871 12.742807 4.204938 4.859817 0.000000 7.936060 10.445931 3.769528 2.916147 2.888421 0.000000 10.866395 12.588279 3.723848 5.571663 2.911337 4.846893 0.000000 9.596746 10.464989 3.163789 5.396311 6.037514 6.566110 3.815419 0.000000 10.709910 11.847018 3.099366 5.341855 5.181461 6.241313 3.387815 2.326574 0.000000 8.397588 6.494059 9.435567 9.568093 13.623362 12.339448 12.463143 8.991731 10.228603 0.000000 9.283711 11.404269 2.899494 3.739629 1.463790 2.390679 2.467651 4.878054 4.403739 12.240069 0.000000 8.215921 10.423863 2.460749 2.385473 2.480707 1.465429 3.819558 5.271854 4.789052 11.530229 1.533212 0.000000 9.876493 11.673426 2.487273 4.219420 2.397525 3.777016 1.461805 3.660578 2.963578 11.690488 1.535145 2.536556 0.000000 7.089663 9.072205 1.479275 1.433865 3.814807 2.489014 4.200991 4.438663 4.474026 10.045976 2.504697 1.537484 2.929405 0.000000 8.911022 10.441747 1.484959 3.689974 3.771953 4.237401 2.396487 2.402786 2.474350 10.203598 2.520528 2.923838 1.540299 2.443857 0.000000 9.780870 10.952283 2.387868 4.746236 4.921618 5.678857 2.970875 1.395045 1.245000 9.765168 3.879670 4.285613 2.536004 3.736699 1.528107 0.000000 5.088259 6.938755 3.076356 1.421491 6.172558 4.114503 6.544319 5.628453 6.002960 8.393853 4.941300 3.716005 5.286484 2.456253 4.422242 5.297404 0.000000 2.827540 2.828845 6.946433 5.790442 10.439965 8.241137 10.361510 8.282718 9.352590 5.782292 9.116564 8.033598 9.304233 6.660948 8.094377 8.571739 4.372521 0.000000 3.168822 4.221109 5.489947 4.250734 8.924322 6.756651 8.952229 7.143331 8.048944 6.472277 7.618549 6.504200 7.839664 5.145545 6.696910 7.275677 2.831951 1.540796 0.000000 4.444941 6.418656 4.405006 2.393421 7.183447 4.819674 7.864602 6.983806 7.257234 8.469927 6.079580 4.707313 6.558713 3.692630 5.794812 6.640677 1.411066 3.865457 2.460700 0.000000 4.941632 6.347378 3.111731 2.500485 6.718569 4.991106 6.495825 4.901450 5.780419 7.409502 5.338889 4.422321 5.420690 2.923360 4.239392 4.917708 1.412945 3.885466 2.465407 2.455949 0.000000 3.438682 5.104303 5.440310 3.694736 8.495441 6.119636 8.959941 7.632852 8.176275 7.578990 7.320505 6.021399 7.718609 4.870683 6.785840 7.506586 2.433241 2.561119 1.417770 1.407981 2.825547 0.000000 4.050706 5.009844 4.468481 3.764370 8.111458 6.255470 7.798871 5.808120 6.912526 6.379768 6.725091 5.804520 6.788572 4.322504 5.530733 6.051520 2.432450 2.583718 1.416190 2.819068 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10.449463 9.818941 11.243622 10.656876 11.336693 0.000000 8.748782 10.890817 2.688831 2.574857 2.721223 2.136248 4.206808 5.564440 4.644461 11.657804 2.186276 1.109248 2.821977 2.154103 3.313824 4.417281 3.986280 8.355968 6.815569 4.840987 4.838878 6.210683 6.210403 9.036101 9.036665 9.425376 9.536463 10.240828 10.345768 10.673810 3.090410 0.000000 10.441581 12.206319 2.780743 4.442575 2.586860 4.151011 2.130714 4.043710 2.656588 11.900762 2.169302 2.834694 1.108741 3.382313 2.178247 2.710191 5.596212 9.701904 8.217765 6.781956 5.867651 7.994259 7.243502 10.056155 10.383500 10.448113 10.242926 10.987556 10.793776 11.150162 3.085302 2.669962 0.000000 6.607736 8.623237 2.129717 2.107227 4.182485 2.746568 4.322896 4.484874 5.015107 9.997248 2.794796 2.209691 3.319145 1.114746 2.695103 4.064138 2.653247 6.436791 4.993791 3.908496 2.776806 4.907889 4.073122 7.135696 6.762268 7.912292 7.349051 8.779469 8.272394 8.940174 2.586640 3.102278 4.042175 0.000000 8.570300 10.081874 2.143809 4.034814 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8.624645 4.696424 0.000000 5.823481 7.088343 2.486578 2.772623 6.257939 4.961659 5.641800 3.857849 4.942861 7.590971 4.822007 4.183029 4.691314 2.651265 3.371239 3.978500 2.183286 4.760724 3.453023 3.446636 1.093211 3.917291 2.178386 5.078740 5.332607 5.811295 5.163732 6.520429 5.947231 6.576921 4.766867 4.672601 5.216474 2.417821 3.210829 6.597541 4.990800 6.488434 5.577873 4.340276 0.000000 3.349561 4.987080 6.449515 4.558597 9.319439 6.820097 9.964242 8.709151 9.171850 7.929282 8.218041 6.852766 8.690760 5.819071 7.823317 8.550947 3.423598 2.753134 2.178408 2.165954 3.921106 1.095597 3.429772 3.992823 3.624823 4.300795 5.220098 5.658752 6.389583 6.572040 8.309443 6.977434 8.921321 5.889367 7.911471 9.222131 6.091602 10.589583 2.339142 2.513349 5.012835 0.000000 4.443642 4.840018 4.926076 4.653592 8.687782 7.044981 8.030734 5.644525 7.050441 5.712216 7.254353 6.509361 7.165358 4.984951 5.787753 6.136464 3.418595 2.799572 2.181497 3.913532 2.160621 3.432086 1.095311 2.834018 3.307239 3.866881 2.732254 4.616267 3.709877 4.545733 7.088181 6.968279 7.678137 4.625611 5.499313 8.943470 6.875842 8.910645 3.831887 5.007252 2.486815 4.343118 0.000000 2.406754 2.421509 7.361156 6.459092 10.563390 8.434601 10.279026 8.324439 9.806796 6.587049 9.191754 8.351471 9.447202 6.971269 8.221040 8.817888 5.131180 2.236129 2.856795 5.001821 4.339351 3.987547 3.118864 2.917574 1.097562 4.302236 2.900198 5.322509 4.256870 5.299871 8.827416 8.935799 10.070706 6.397446 7.767938 10.599884 8.119548 11.089604 3.092782 5.944729 4.946600 4.367784 2.884978 0.000000 10.294141 10.949730 3.957538 6.182265 6.812378 7.469504 4.483084 0.996125 2.418758 8.853543 5.736392 6.128443 4.415870 5.317395 3.277574 1.967765 6.364364 8.776179 7.716741 7.671165 5.603759 8.256917 6.401480 8.456653 9.453538 8.836528 8.080593 8.866662 8.110989 8.507325 5.920148 6.312043 4.632412 5.436513 3.419055 7.656060 7.936890 5.393841 9.634538 8.354767 4.600935 9.314925 6.157950 8.903309 0.000000 5.299406 4.512566 7.893539 6.910287 11.682967 9.699230 11.538473 9.076440 9.784883 4.639864 10.424455 9.259312 10.379524 7.937328 9.153991 9.294237 5.634028 2.716202 3.398482 5.005767 5.328603 3.870629 4.271774 2.175700 4.098444 1.096493 3.427997 2.166857 3.914010 3.429952 10.578104 9.280677 10.519836 8.045028 9.267569 11.852423 9.146022 12.338139 2.385462 5.665307 6.123811 3.762599 4.444724 4.798408 9.337312 0.000000 4.528079 3.284378 7.459042 7.131042 11.180600 9.452172 10.382502 7.689165 9.328469 4.552766 9.737632 9.028000 9.635093 7.516003 8.214465 8.421236 5.805789 2.845156 3.559893 5.932092 4.679900 4.962892 3.378922 2.191174 2.751693 3.434357 1.096049 3.915133 2.152839 3.419937 9.469260 9.513676 10.183955 7.058844 7.813348 11.407992 9.236359 11.291758 3.816079 6.983814 5.012998 5.481268 2.559897 2.250494 8.044823 4.348744 0.000000 7.460639 5.987007 8.948258 8.536010 13.024545 11.427705 12.416254 9.385492 10.160059 2.749229 11.732562 10.739771 11.381731 9.359350 10.036518 9.801570 7.352727 4.714040 5.378722 7.045813 6.775322 6.090660 5.774525 3.455159 5.921934 2.178174 3.917242 1.097698 3.448751 2.187918 11.932504 10.703370 11.453665 9.504630 10.180925 13.351737 10.994539 13.282031 4.701554 7.768253 7.278909 6.173085 5.567228 6.352239 9.389701 2.492909 5.012799 0.000000 6.935063 5.130475 8.557464 8.707263 12.567073 11.211354 11.340719 8.041119 9.709617 2.593323 11.118114 10.532375 10.697537 8.996235 9.177900 8.967153 7.477400 4.787234 5.477107 7.724703 6.270124 6.831584 5.142621 3.461606 5.084923 3.911150 2.187559 3.434310 1.093781 2.165299 10.953827 10.896609 11.135523 8.678327 8.868841 12.950585 11.062564 12.306824 5.563768 8.769523 6.364229 7.343652 4.211548 4.733532 8.094478 5.007563 2.494177 4.342457 0.000000 8.928323 7.054955 9.824609 9.909881 14.023115 12.744954 12.933023 9.476766 10.530146 0.989313 12.675240 11.911583 12.106050 10.464049 10.652746 10.166877 8.767798 6.231453 6.901986 8.765022 7.891496 7.886989 6.908928 4.724625 7.160441 3.943127 4.421186 2.545218 3.243577 1.987269 12.804512 11.952971 12.233851 10.507936 10.695111 14.467336 12.462112 13.862802 6.520936 9.615959 8.117368 8.163144 6.351695 7.283955 9.295539 4.662459 5.363886 2.393188 3.565896 0.000000 C20H20Cl2O8 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 0 439.11519999999973 AuxInfo=1/0/N:26,27,22,23,28,29,20,21,24,19,30,17,18,11,13,12,15,25,16,14,1,2,10,5,7,6,8,9,4,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,28.1/rA:50ClClOOOOOOO1OCCCCCC3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s6s11;s7s11;s3s4s12;s3s13;s8s9s15;s4;;s18;s17;s17;s19s20;s19s21;s18;s1s2s18;s24;s24;s26;s27;s10s28s29;s11;s12;s13;s14;s15;s5;s6;s7;s18;s20;s21;s22;s23;s25;s8;s26;s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1964794 0.0574899 0.0478697 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= 26106 NPrTT= 132016 LenC2= 19339 LenP2D= 57505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.71D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 332 332 332 332 332 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2293.67825507375 -2293.65043126731 0.027823806441 -2294.00213026866 -0.351699001350 -2293.60959912447 0.392531144189 -2294.12050227126 -0.510903146787 -2294.14781705430 -0.027314783037 -2294.15157227206 -0.003755217764 -2294.15201090117 -0.000438629107 -2294.15205762825 -0.000046727089 -2294.15213943358 -0.000081805321 -2294.15214393165 -0.000004498079 -2294.15214246139 0.000001470267 -2294.15214614613 -0.000003684745 -2294.15214645908 -0.000000312943 -2294.15214647787 -0.000000018792 -2294.15214647889 -0.000000001019 -2294.15214647893 -0.000000000047 -2294.15214647898 -0.000000000048 -2294.15214648 18 2.285262646076e+03 -1.175218629406e+04 3.997234335955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 402653184 MDV= 402393203 LenX= 402393203 LenY= 402266026 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652324 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= 610000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 4.34D+02 8.36D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 1.25D+02 2.43D+00. 150 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 5.96D-01 9.66D-02. 150 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 4.97D-04 1.48D-03. 121 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.14D-07 1.97D-05. 15 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.02D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 4.89D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 739 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.441 28.852 280.575 -2.626 -16.835 200.660 479.254 51.282 493.770 -16.659 -58.290 419.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10901.700S 2017-10-12T18:44:13.000+02:00 -100.70549 -100.70390 -18.82599 -18.82054 -18.80175 -18.80153 -18.79016 -18.78225 -18.77883 -18.77297 -10.05285 -10.03054 -10.02315 -9.98904 -9.98155 -9.97854 -9.97837 -9.97368 -9.97217 -9.94740 -9.93058 -9.92766 -9.92180 -9.92146 -9.92059 -9.92025 -9.92024 -9.92022 -9.92008 -9.91409 -9.18432 -9.18269 -7.01037 -7.00874 -6.99630 -6.99610 -6.99473 -6.99443 -1.03331 -1.01578 -0.97928 -0.96719 -0.96008 -0.95242 -0.94858 -0.93431 -0.82795 -0.79559 -0.78823 -0.74467 -0.74234 -0.73841 -0.72505 -0.69475 -0.69163 -0.68524 -0.65527 -0.63635 -0.61041 -0.59102 -0.57926 -0.56950 -0.56227 -0.55356 -0.54402 -0.53363 -0.51590 -0.50502 -0.49917 -0.49194 -0.47727 -0.46577 -0.46149 -0.45900 -0.45305 -0.44145 -0.43043 -0.42490 -0.41945 -0.41529 -0.40796 -0.40538 -0.40074 -0.39360 -0.39108 -0.38988 -0.38385 -0.38193 -0.37787 -0.37258 -0.36670 -0.35729 -0.35565 -0.34947 -0.33819 -0.33470 -0.32862 -0.32667 -0.31272 -0.30987 -0.30491 -0.30408 -0.30055 -0.29650 -0.29402 -0.28957 -0.28412 -0.27440 -0.26478 -0.26067 -0.25970 -0.24823 -0.24519 -0.24169 -0.23894 -0.23714 -0.23359 -0.21897 -0.20217 -0.07819 -0.06519 -0.05564 -0.05101 -0.04305 -0.03706 -0.02146 -0.00007 0.02441 0.02816 0.02901 0.05355 0.05932 0.06675 0.07067 0.07588 0.07775 0.08069 0.08438 0.08859 0.09772 0.10908 0.10969 0.12045 0.12455 0.12540 0.12899 0.13302 0.13635 0.13850 0.14457 0.14566 0.14791 0.15230 0.15881 0.16508 0.16744 0.17234 0.17988 0.18646 0.19189 0.19277 0.20793 0.21035 0.21425 0.21788 0.23119 0.24006 0.24470 0.24866 0.25197 0.26205 0.26875 0.27228 0.27565 0.28787 0.29585 0.29777 0.30140 0.30689 0.31024 0.31320 0.31881 0.32527 0.32850 0.33015 0.33417 0.34014 0.34400 0.35127 0.35585 0.35698 0.36244 0.36506 0.37128 0.37241 0.38175 0.38256 0.38455 0.39146 0.39493 0.40088 0.40127 0.40771 0.41419 0.41674 0.42017 0.42263 0.43278 0.43674 0.44228 0.45063 0.46080 0.46110 0.46411 0.47064 0.47832 0.48620 0.48981 0.50010 0.50803 0.51321 0.51487 0.51900 0.52413 0.54213 0.56171 0.57908 0.59184 0.59597 0.59977 0.60744 0.61531 0.61817 0.62276 0.63013 0.63382 0.63880 0.65016 0.66239 0.66827 0.67826 0.68351 0.69081 0.69220 0.70724 0.71440 0.71673 0.73145 0.73961 0.74911 0.75726 0.75946 0.76204 0.77196 0.78084 0.78740 0.78994 0.80724 0.83005 0.84131 0.84403 0.84978 0.85489 0.86695 0.87677 0.88931 0.89302 0.89512 0.90183 0.90803 0.91966 0.93327 0.93825 0.94098 0.94532 0.96338 0.96522 0.97251 0.99098 1.00166 1.01252 1.01689 1.02708 1.03190 1.04227 1.04802 1.05556 1.07324 1.09041 1.09732 1.10353 1.13486 1.13794 1.16129 1.17157 1.18006 1.19649 1.20475 1.23393 1.24946 1.25346 1.27847 1.29403 1.34568 1.39397 1.40348 1.42834 1.44753 1.47327 1.49825 1.59492 1.66380 1.67302 1.71250 1.74623 1.75167 1.80037 1.83287 5.88119 5.89608 5.89998 5.91240 5.92499 5.94354 8.66502 8.75305 22.26286 22.34967 22.37160 22.45121 22.48135 22.51691 22.52810 22.54915 22.56467 22.56747 22.57290 22.62030 22.62513 22.63983 22.64797 22.68554 22.69784 22.71802 22.76465 22.78795 41.43377 41.45808 41.50325 41.50991 41.51546 41.52763 41.55682 41.57084 217.54695 217.63646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O O O O O O O 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 0.019820 0.031744 -0.246413 -0.278280 -0.458795 -0.453530 -0.453458 -0.407964 -0.205349 -0.430609 -0.138974 -0.186558 -0.120011 -0.046648 -0.095654 0.181689 0.348873 -0.366034 0.535785 -0.395353 -0.330834 -0.413216 -0.375651 0.519036 -0.645953 -0.396313 -0.336240 -0.385596 -0.376154 0.282385 0.229180 0.257821 0.264311 0.222029 0.251337 0.369752 0.366176 0.369087 0.268479 0.251253 0.281536 0.243041 0.249296 0.323758 0.386311 0.231350 0.228829 0.221663 0.253115 0.355928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O O O O O O C C C C C C C C C C C C C C C C C C C C 0.019820 0.031744 -0.246413 -0.278280 -0.089043 -0.087354 -0.084371 -0.021653 -0.205349 -0.074681 0.090207 0.071263 0.144300 0.175381 0.155683 0.181689 0.348873 -0.097555 0.535785 -0.144100 -0.049298 -0.170175 -0.126355 0.519036 -0.322195 -0.164963 -0.107411 -0.163932 -0.123039 0.282385 0.00000 2.32751429e-01 -9.49797648e-03 5.66811967e-01 3.21440552e+02 2.88521467e+01 2.80575348e+02 -2.62554038e+00 -1.68347503e+01 2.00659710e+02 -9.0434 -4.4784 -0.0023 -0.0021 -0.0014 2.8849 8.4443 16.2153 25.3159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5344 16.1401 25.2929 29.1321 37.0571 41.5013 43.4934 49.0756 56.9564 75.1556 96.9764 99.6068 116.6918 129.6751 142.6642 167.3499 180.8749 202.7087 209.7626 214.8267 230.4557 242.2606 260.4776 286.4828 294.5332 301.9043 315.4863 342.9245 362.0778 362.6928 384.2988 388.7240 392.3890 404.7949 407.7217 410.3714 429.2068 433.2947 437.7583 457.7012 499.0327 513.4260 523.3458 525.8766 533.8126 555.7536 594.4664 601.9332 618.7697 629.6502 635.5332 644.8511 678.8004 687.4817 716.7705 721.2437 739.4706 781.0475 790.6347 808.4278 816.4266 825.7499 832.2381 845.5486 868.4997 890.9441 924.3280 933.7846 947.2294 957.4782 958.9868 962.5011 968.5508 983.8804 1002.9608 1006.7689 1026.3800 1032.3132 1044.3365 1058.0857 1067.7244 1076.6160 1078.3053 1106.8014 1109.4347 1118.5695 1145.5284 1177.3912 1178.0447 1180.4158 1182.7532 1184.8290 1200.7869 1203.5919 1209.4585 1213.7416 1222.4460 1243.3397 1252.8563 1254.0596 1258.4402 1276.5657 1303.7966 1306.5881 1312.5055 1314.8639 1320.1653 1344.4367 1356.6697 1362.6101 1378.4380 1387.8770 1394.5066 1395.5949 1402.5490 1416.8208 1428.6585 1494.9379 1504.2220 1591.5717 1597.8999 1617.0346 1628.4939 1679.4041 2934.5182 2959.7556 3000.1760 3008.3126 3018.8138 3020.3604 3114.2450 3121.5662 3129.0266 3137.1749 3139.9244 3140.9058 3166.8096 3171.3468 3172.6523 3511.2061 3562.9054 3568.3353 3574.4131 3582.5226 8.4106 7.4665 7.5699 5.4554 11.6147 12.5886 6.4910 4.0646 7.2654 8.0069 7.0509 7.5391 8.0342 7.1741 6.5126 9.2014 6.8114 5.6190 5.4945 6.0834 5.7369 8.2491 5.4961 6.8631 6.6330 6.1913 5.2138 4.8721 4.8684 1.1343 2.0277 1.3014 1.7162 5.6374 2.9100 2.9500 1.4571 4.8995 3.0538 4.1889 4.0962 4.2439 3.6076 4.1178 4.9499 3.6388 2.8650 4.4135 2.7794 3.0436 6.8569 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