Gaussian 09 GINC-KIMIK2033 CBGUSER 000242444 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2561999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20209.inp" -scrdir="/scratch/" chk=000242444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242444 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 7 3 4 5 7 6 26 27 10 28 29 11 30 31 8 32 33 9 9 12 13 14 16 15 17 18 34 19 35 20 36 21 37 22 38 23 39 19 40 41 24 42 25 43 24 44 25 45 46 47 1.2149 1.5441 1.5542 1.5464 1.5455 1.5308 1.1122 1.1062 1.5055 1.1117 1.1104 1.5039 1.1176 1.1089 1.5016 1.1109 1.1115 1.4906 1.4059 1.4051 1.4063 1.4033 1.4042 1.4039 1.4039 1.3953 1.088 1.3937 1.0948 1.3969 1.0908 1.3961 1.0936 1.3976 1.0875 1.3978 1.0872 1.4007 1.0903 1.088 1.3987 1.0891 1.3992 1.0889 1.3979 1.0886 1.3979 1.0883 1.0875 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 2 2 2 6 6 26 2 2 2 10 10 28 2 2 2 11 11 30 3 3 3 8 8 32 1 1 2 6 6 9 7 7 8 4 4 14 5 5 15 8 8 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 19 13 13 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 7 5 7 7 6 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 2 9 9 9 12 12 8 13 13 14 16 16 15 17 17 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 19 40 40 18 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 110.1692 110.3806 108.4917 110.1607 107.2881 110.2861 113.0084 109.1001 109.8118 109.1271 110.2076 105.2882 115.059 109.5486 108.3596 109.0347 109.6401 104.6908 114.6053 108.2855 109.1229 109.1379 110.3745 104.8408 112.5309 109.0936 110.5504 110.3497 108.9362 105.1221 121.7294 120.9441 117.2982 121.031 119.4815 119.4827 122.1194 118.143 119.7353 120.9744 119.6339 119.3777 120.2743 120.2902 119.4269 120.2645 119.9709 119.7642 120.522 118.8018 120.6762 120.1765 120.2019 119.6097 120.198 119.5969 120.2049 120.2218 120.1932 119.585 120.1513 120.1134 119.7346 120.3652 119.8366 119.7981 119.6268 120.2202 120.1527 120.3047 119.7086 119.9864 120.2448 119.7872 119.9678 120.2236 119.8161 119.9603 120.2437 119.8163 119.9398 119.6953 120.1305 120.1741 119.7343 120.1085 120.1569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 2 2 30 30 31 31 3 3 32 32 33 33 1 1 2 2 6 6 12 12 6 6 9 9 7 7 8 8 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 26 27 6 26 27 6 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 1 9 1 9 1 9 8 32 33 8 32 33 8 32 33 14 16 14 16 14 16 15 17 15 17 15 17 9 12 9 12 9 12 8 13 8 13 7 13 7 13 18 34 18 34 19 35 19 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 19 40 19 40 18 41 18 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 13 41 13 41 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 47 -59.8167 178.5977 63.6785 178.3026 56.7171 -58.2022 57.3557 -64.2298 -179.1491 -159.4897 77.2756 -36.3893 -37.4788 -160.7135 85.6216 82.593 -40.6418 -154.3067 -45.4404 -167.5191 78.8976 -167.3261 70.5952 -42.9881 74.4304 -47.6483 -161.2316 145.2714 -36.6477 -95.7256 82.3553 24.2662 -157.6529 -50.2046 -173.0249 71.85 71.3658 -51.4545 -166.5796 -173.4811 63.6987 -51.4264 -69.9292 111.4371 53.5786 -125.055 167.6557 -10.9779 -80.2223 100.8451 41.3916 -137.5411 156.1058 -22.8269 20.8205 -159.9821 142.933 -37.8696 -102.1433 77.0541 -172.3359 7.0979 9.5673 -170.9989 -0.7141 179.8609 -179.9115 0.6635 -179.4885 0.711 -0.2785 179.921 179.8728 -0.2392 -0.6795 179.2085 -178.5799 2.68 0.0572 -178.6828 178.4913 -1.5129 -0.1644 179.8315 -179.276 0.5978 -0.3341 179.5396 179.1903 -0.5153 0.2486 -179.457 -0.1007 -179.9614 179.7002 -0.1605 0.3004 -179.8764 -179.5855 0.2377 0.1353 -179.678 178.8829 -0.9305 0.1613 -179.9829 -179.7117 0.1442 0.0796 -179.9739 -179.9162 0.0302 0.0102 -179.851 179.7169 -0.1444 0.0911 -179.7322 179.9519 0.1286 -0.2205 179.9269 179.5924 -0.2602 0.0994 179.8925 -179.7562 0.0369 0.1129 179.9655 -179.8334 0.0191 -0.1851 -179.9781 179.676 -0.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16728 LenP2D= 52672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.52D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00360 0.00429 0.00597 0.00680 0.00760 0.01225 0.01404 0.01521 0.01562 0.01698 0.02045 0.02059 0.02065 0.02072 0.02076 0.02083 0.02087 0.02090 0.02102 0.02105 0.02105 0.02108 0.02111 0.02114 0.02115 0.02117 0.02117 0.02118 0.02119 0.02120 0.02124 0.02138 0.02615 0.03524 0.03718 0.04207 0.04341 0.04799 0.04919 0.05134 0.05458 0.05681 0.06055 0.08222 0.08494 0.08810 0.09430 0.09770 0.09871 0.11459 0.13121 0.13213 0.14829 0.15559 0.15860 0.15989 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16015 0.16020 0.16329 0.19871 0.21852 0.21889 0.22000 0.22001 0.22012 0.22331 0.22720 0.22807 0.23502 0.23723 0.23870 0.24288 0.25036 0.25285 0.25604 0.27208 0.27810 0.28475 0.28579 0.30147 0.31450 0.31818 0.32182 0.32369 0.32430 0.32478 0.32505 0.32613 0.32726 0.32877 0.33004 0.34145 0.34270 0.34692 0.34786 0.34919 0.34951 0.34987 0.35003 0.35026 0.35057 0.35078 0.35112 0.35128 0.35179 0.35983 0.39824 0.41386 0.41582 0.41617 0.41752 0.41911 0.44067 0.45090 0.45207 0.45223 0.45478 0.45744 0.45888 0.45922 0.45972 0.46170 0.46325 0.50141 0.79417 RFO step: Lambda=-1.27646360D-07. 1 2 3 0.00164029 0.00000107 0.00000000 0.00000052 0.00000004 0.00000004 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 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 D1 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2.09453 2.10182 2.08816 2.09318 2.09550 2.09229 2.09538 2.09476 2.09298 2.09543 2.08500 2.09894 2.09924 2.08367 2.10032 2.09916 -1.04784 3.11385 1.09071 3.13650 1.01500 -1.00814 0.99019 -1.13130 3.12874 -3.00693 1.11978 -0.87604 -0.88406 -3.04053 1.24684 1.22093 -0.93554 -2.93136 -0.85194 -3.00037 1.27712 -2.94556 1.18920 -0.81651 1.27271 -0.87572 -2.88142 2.56487 -0.61754 -1.66689 1.43388 0.41601 -2.76640 -0.87089 -3.00411 1.25426 1.24551 -0.88771 -2.91252 -3.00065 1.14931 -0.87550 -1.48283 1.68552 0.66719 -2.44765 2.70303 -0.41181 -1.46888 1.69714 0.65525 -2.46191 2.70252 -0.41464 0.36002 -2.78230 2.49523 -0.64709 -1.77557 1.36529 -3.03847 0.10259 0.14350 -2.99862 0.00057 -3.14049 -3.14030 0.00182 -3.13579 0.01179 0.00509 -3.13051 3.13469 -0.00914 -0.00742 3.13193 -3.12633 0.01704 -0.01085 3.13252 3.12568 -0.00884 0.01009 -3.12443 -3.13076 0.00895 -0.01302 3.12669 3.12910 -0.00110 0.01122 -3.11898 -0.00652 -3.13996 3.12905 -0.00438 0.00603 -3.13987 -3.13323 0.00404 0.00463 -3.13814 -3.13874 0.00167 0.00546 3.13909 -3.13422 -0.00060 -0.00308 -3.14033 3.13143 -0.00582 -0.00179 -3.13657 3.12839 -0.00640 0.00089 -3.13639 3.13432 -0.00297 0.00263 3.13958 -3.13778 -0.00083 0.00425 3.13643 -3.12935 0.00282 -0.00339 -3.14034 3.13385 -0.00310 -0.00606 -3.13825 3.12871 -0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.007554 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108027e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 7 3 4 5 7 6 26 27 10 28 29 11 30 31 8 32 33 9 9 12 13 14 16 15 17 18 34 19 35 20 36 21 37 22 38 23 39 19 40 41 24 42 25 43 24 44 25 45 46 47 1.2674 1.5566 1.59 1.5647 1.5434 1.5427 1.1061 1.1083 1.5217 1.1063 1.1084 1.5244 1.1038 1.1078 1.5205 1.1066 1.1095 1.5017 1.4267 1.4167 1.4223 1.4197 1.4195 1.4212 1.4202 1.4108 1.0969 1.4058 1.0951 1.4121 1.0968 1.413 1.0952 1.4128 1.0974 1.4135 1.0979 1.4179 1.096 1.0952 1.4141 1.0959 1.4146 1.0962 1.4138 1.096 1.4139 1.0963 1.0958 1.0961 -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 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 3 3 3 4 4 5 2 2 2 6 6 26 2 2 2 10 10 28 2 2 2 11 11 30 3 3 3 8 8 32 1 1 2 6 6 9 7 7 8 4 4 14 5 5 15 8 8 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 19 13 13 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 7 5 7 7 6 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 2 9 9 9 12 12 8 13 13 14 16 16 15 17 17 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 19 40 40 18 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 108.6293 111.376 108.9805 109.1781 107.4307 111.1337 113.308 108.6722 108.9054 109.1907 109.8101 106.7386 116.7299 108.3556 105.861 109.0704 109.5027 106.8718 116.0298 107.1853 107.1373 109.8241 108.9943 107.3135 112.3241 109.7977 110.1178 109.6046 109.0622 105.718 121.5617 120.5276 117.87 120.8116 120.5119 118.6766 121.8835 118.1836 119.933 121.0859 120.6805 118.216 121.1729 120.6329 118.1797 121.1029 119.1565 119.7397 120.7508 117.7764 121.4727 120.9382 119.5878 119.4739 120.7814 118.9141 120.3044 121.0852 119.4002 119.5133 121.2025 119.2767 119.5176 120.0727 119.8915 120.0341 119.4621 120.3659 120.1715 120.2316 119.7604 120.0079 120.4238 119.6438 119.9308 120.0647 119.8789 120.056 120.0212 119.9196 120.058 119.4612 120.26 120.2782 119.3868 120.3396 120.2714 -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 = -0.0001|-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 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 4 4 4 5 5 5 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 5 5 2 2 2 26 26 26 27 27 27 2 2 28 28 29 29 2 2 30 30 31 31 3 3 32 32 33 33 1 1 2 2 6 6 12 12 6 6 9 9 7 7 8 8 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 26 27 6 26 27 6 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 1 9 1 9 1 9 8 32 33 8 32 33 8 32 33 14 16 14 16 14 16 15 17 15 17 15 17 9 12 9 12 9 12 8 13 8 13 7 13 7 13 18 34 18 34 19 35 19 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 19 40 19 40 18 41 18 41 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 13 41 13 41 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 -60.0053 178.4338 62.5161 179.7146 58.1537 -57.764 56.7537 -64.8073 179.275 -172.3245 64.1351 -50.2057 -50.6906 -174.231 71.4282 69.927 -53.6134 -167.9542 -48.8579 -171.9573 73.1231 -168.814 68.0865 -46.833 72.8613 -50.2381 -165.1577 146.9119 -35.3967 -95.5679 82.1234 23.8061 -158.5025 -49.9102 -172.1397 71.8528 71.3595 -50.87 -166.8774 -171.9282 65.8423 -50.1652 -84.9208 96.6345 38.2517 -140.1929 154.8809 -23.5637 -84.2172 97.1941 37.4906 -141.0981 154.7909 -23.7979 20.6226 -159.4208 142.9616 -37.0819 -101.7402 78.2163 -174.0636 5.9214 8.22 -171.795 0.045 -179.9398 -179.9123 0.1029 -179.6663 0.6801 0.2912 -179.3624 179.5921 -0.5299 -0.4225 179.4554 -179.1186 0.9867 -0.6367 179.4687 179.0789 -0.5083 0.5905 -178.9966 -179.3756 0.5206 -0.7532 179.143 179.279 -0.0696 0.6489 -178.6997 -0.3716 -179.9029 179.28 -0.2513 0.3446 -179.9002 -179.5288 0.2265 0.2733 -179.7983 -179.8319 0.0965 0.3183 179.8605 -179.5765 -0.0343 -0.1796 -179.9297 179.4071 -0.343 -0.1052 -179.7138 179.2418 -0.3667 0.0501 -179.7056 179.5808 -0.175 0.1526 179.8801 -179.7757 -0.0481 0.2414 179.6993 -179.2995 0.1584 -0.1989 -179.9264 179.5508 -0.1767 -0.3465 -179.8048 179.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416567 0.000000 3.584822 1.544094 0.000000 3.252544 1.554162 2.540571 0.000000 2.800138 1.546412 2.537468 2.542337 0.000000 4.182374 2.564265 1.530824 3.036449 3.918900 0.000000 1.214928 1.545549 2.507343 2.496358 2.537207 2.972621 0.000000 3.627447 2.960228 2.521859 3.489221 4.399567 1.501580 2.535094 0.000000 2.357997 2.592981 2.859850 3.267281 3.880619 2.531373 1.490554 1.405907 0.000000 3.503890 2.581446 3.883889 1.505470 2.872191 4.526366 3.247628 4.811469 4.282261 0.000000 3.355015 2.567063 2.921173 3.901959 1.503916 4.376102 3.200441 4.835849 4.372060 4.370850 0.000000 4.783545 4.362359 3.804235 4.750845 5.801435 2.511137 3.811807 1.405111 2.428044 6.050352 6.159181 0.000000 2.789163 3.870778 4.251591 4.431614 5.010011 3.816904 2.485289 2.432151 1.406257 5.206487 5.421143 2.794979 0.000000 3.109730 3.255131 4.726840 2.531853 3.492131 5.275230 3.285323 5.174725 4.315602 1.403310 4.868072 6.331783 4.894703 0.000000 3.096274 3.319947 3.750253 4.755370 2.522216 4.994446 3.299334 5.075932 4.368994 5.152107 1.403910 6.287980 5.117572 5.308082 0.000000 4.769947 3.591114 4.701170 2.515670 3.493590 5.463901 4.536330 5.999363 5.608614 1.404162 4.946033 7.242469 6.596549 2.423684 5.915592 0.000000 4.717293 3.499098 3.340168 4.713528 2.522386 4.813784 4.396934 5.573186 5.401448 5.287455 1.403874 6.832478 6.546519 6.008962 2.424562 5.613184 0.000000 5.001177 5.212775 4.927765 5.602650 6.598795 3.797185 4.290132 2.428451 2.800331 6.722215 6.933787 1.395292 2.415431 6.726386 6.821789 8.017125 7.760347 0.000000 4.181473 5.019682 5.112639 5.475154 6.270295 4.312947 3.776381 2.811508 2.431202 6.363198 6.622136 2.425805 1.393710 6.100538 6.316474 7.737448 7.640013 1.400655 0.000000 4.181171 4.545167 6.037844 3.812710 4.475173 6.658619 4.579890 6.562066 5.647256 2.427185 5.792820 7.693967 6.089824 1.396871 6.178132 2.794349 6.905484 8.010617 7.290553 0.000000 4.337789 4.580711 4.701264 6.066940 3.805467 5.882332 4.527616 5.971485 5.383273 6.530218 2.427324 7.050288 6.026071 6.698654 1.396129 7.236457 2.795947 7.546965 7.091817 7.530737 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0.81411 0.75484 0.51161 0.86484 0.84588 0.91183 0.10700 0.19505 0.06678 1.17438 0.81414 0.75451 0.52647 0.91345 0.81040 0.89910 0.14975 0.17339 0.03164 1.17438 0.81414 0.75417 0.52391 0.87609 0.84607 0.90125 0.18015 0.16950 0.00898 0.50984 0.23621 0.51484 0.26737 0.51149 0.25221 0.51310 0.25472 0.50348 0.23160 0.51366 0.25629 0.51066 0.25930 0.51159 0.24479 0.51969 0.23591 0.51181 0.21098 0.51731 0.23484 0.51368 0.20195 0.52168 0.24126 0.52185 0.23915 0.51866 0.24705 0.51890 0.24232 0.51963 0.25074 0.52001 0.25226 0.52011 0.25307 0.52055 0.25434 0.51993 0.24976 0.52035 0.25075 -1.1470 -1.7819 2.5934 3.3491 -140.2539 -139.9898 -136.9976 6.2804 -1.4592 4.8094 -1.1735 -0.9094 2.0828 6.2804 -1.4592 4.8094 30.9181 -49.8603 -4.3715 -55.7111 22.1149 -14.5187 -3.0573 -4.8226 1.1493 15.5926 -5293.9845 -4817.9817 -1319.9785 8.0348 -175.2659 -12.3126 117.5636 -88.6338 23.7062 -1566.5817 -1061.6069 -971.6770 0.8319 -19.5134 -23.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456855 0.000000 3.654757 1.556598 0.000000 3.314258 1.590007 2.555851 0.000000 2.844364 1.564718 2.578148 2.571197 0.000000 4.262714 2.589069 1.542710 3.049322 3.968897 0.000000 1.267384 1.543423 2.523481 2.525968 2.563581 2.998955 0.000000 3.700725 2.986459 2.544402 3.517167 4.455799 1.520526 2.560130 0.000000 2.407291 2.608525 2.883607 3.304470 3.923236 2.563206 1.501742 1.426749 0.000000 3.440811 2.649587 3.959644 1.521720 3.043348 4.517313 3.183049 4.728833 4.171661 0.000000 3.395739 2.620235 3.034893 3.970288 1.524402 4.502266 3.251393 4.954072 4.452955 4.547889 0.000000 4.851790 4.400941 3.843485 4.792817 5.868415 2.550734 3.840479 1.416662 2.445888 5.949169 6.288293 0.000000 2.824490 3.898729 4.290865 4.485062 5.060456 3.865581 2.509114 2.466495 1.422276 5.060632 5.496058 2.816272 0.000000 3.307309 3.465458 4.840755 2.561638 3.993023 5.157964 3.358007 4.954141 4.148586 1.419677 5.380069 6.009538 4.655138 0.000000 3.176536 3.434229 3.957035 4.870801 2.566390 5.234594 3.435342 5.316711 4.557025 5.284839 1.421179 6.542383 5.289361 5.812363 0.000000 4.472583 3.560379 4.797090 2.556369 3.393607 5.578499 4.355474 6.005006 5.492726 1.419510 4.859707 7.270360 6.419640 2.436410 5.715546 0.000000 4.756704 3.537378 3.408120 4.785146 2.558726 4.893726 4.423403 5.642393 5.443005 5.536026 1.420215 6.912680 6.585610 6.546552 2.437842 5.687132 0.000000 5.069039 5.262727 4.981632 5.662921 6.675534 3.853733 4.331354 2.462118 2.830422 6.593779 7.060493 1.410764 2.438736 6.361730 7.069289 7.983466 7.838902 0.000000 4.229628 5.062806 5.165468 5.537836 6.336764 4.373647 3.812396 2.853138 2.458388 6.212167 6.722085 2.450605 1.405774 5.764976 6.522567 7.610195 7.698302 1.417911 0.000000 4.248515 4.736566 6.178048 3.861927 4.968934 6.567471 4.587356 6.329171 5.431582 2.463893 6.312233 7.339984 5.750282 1.412086 6.638270 2.817102 7.508677 7.570644 6.846528 0.000000 4.423300 4.704655 4.928308 6.200268 3.866017 6.154814 4.668656 6.240753 5.586576 6.688545 2.464094 7.342307 6.213607 7.217035 1.413015 7.075215 2.815291 7.828777 7.322464 8.021875 0.000000 5.211166 4.808437 6.145371 3.860195 4.502269 6.904774 5.364213 7.184813 6.520080 2.466146 5.875809 8.407049 7.257660 2.820495 6.555303 1.412789 6.772332 8.980782 8.463700 2.442384 7.895960 0.000000 5.670567 4.784162 4.502984 6.135927 3.864440 5.871006 5.441581 6.524548 6.334658 6.891273 2.468782 7.678163 7.353458 7.823456 2.823994 7.054001 1.413474 8.534564 8.391578 8.758573 2.441974 8.078632 0.000000 5.119388 5.296978 6.739623 4.375584 5.187287 7.332679 5.464179 7.327629 6.498585 2.853987 6.534103 8.442012 6.974453 2.450438 6.979656 2.448683 7.612793 8.804126 8.134107 1.414143 8.339107 1.413787 8.877923 0.000000 5.537597 5.268451 5.163469 6.745754 4.380987 6.440598 5.546958 6.794041 6.399407 7.391264 2.856673 7.876570 7.191255 8.118783 2.453996 7.663514 2.448867 8.530676 8.222382 8.989155 1.414597 8.580865 1.413932 9.205097 0.000000 3.752383 2.179220 1.106130 3.517770 2.786662 2.173783 2.783424 2.880982 3.111865 4.798640 2.649318 4.069639 4.392632 5.600233 3.375690 5.593460 2.886687 5.112951 5.248820 6.894376 4.118623 6.890446 3.732737 7.462025 4.275445 0.000000 4.539568 2.183853 1.108283 2.790205 2.787981 2.183376 3.483536 3.492736 3.952327 4.178080 3.267180 4.701075 5.370291 5.287495 4.449409 4.744504 3.269931 5.936277 6.218448 6.569496 5.358212 6.141359 4.430231 6.937410 5.356765 1.777062 0.000000 3.616553 2.204498 2.803430 1.106272 3.519755 2.690275 2.683261 2.948336 2.939231 2.153955 4.799183 4.044979 4.035508 2.723829 5.586991 3.368032 5.606622 4.891616 4.891160 4.095629 6.880771 4.552035 6.899615 4.847132 7.459303 3.811200 3.190115 0.000000 4.294253 2.172527 2.648076 1.108359 2.847902 3.225208 3.452995 4.095445 4.172484 2.161075 4.183098 5.332257 5.448145 3.429180 5.313062 2.662224 4.697509 6.370514 6.422748 4.597111 6.568106 4.057515 6.082896 4.853068 6.901473 3.671011 2.420243 1.778772 0.000000 2.506674 2.165029 3.504708 2.829966 1.103810 4.743469 2.689231 4.983078 4.180261 2.736193 2.164136 6.372679 5.106046 3.451058 2.737347 2.996362 3.379879 7.007871 6.467445 4.209700 4.112146 3.847127 4.568531 4.382602 4.866101 3.741233 3.813181 3.782747 3.320904 0.000000 3.868121 2.167292 2.893974 2.650586 1.107818 4.297593 3.482874 5.069248 4.749758 3.093578 2.156470 6.475785 5.975322 4.306384 3.427571 3.063604 2.655753 7.413281 7.201409 5.212026 4.593130 4.242758 4.052054 5.191119 4.849228 3.273958 2.668105 3.702104 2.498798 1.781426 0.000000 5.191619 3.534778 2.181931 4.082945 4.754457 1.106561 3.954695 2.159990 3.391974 5.579182 5.040100 2.713661 4.571243 6.262604 5.763546 6.569130 5.175395 4.091590 4.856258 7.671666 6.489345 7.925718 5.976203 8.412388 6.589018 2.450704 2.557533 3.744388 4.092932 5.631345 5.018939 0.000000 4.774714 2.941754 2.188201 2.791909 4.352571 1.109451 3.528055 2.155174 3.155203 4.237333 5.157141 2.972799 4.399082 4.917913 6.021186 5.259048 5.544328 4.264289 4.848668 6.308200 7.044912 6.579452 6.644726 7.031692 7.325376 3.087206 2.463822 2.221551 2.796581 5.058600 4.484734 1.766499 0.000000 5.823775 5.032733 4.204112 5.334587 6.497234 2.745771 4.728650 2.173561 3.439422 6.603022 6.890697 1.096928 3.913147 6.792480 7.270164 7.862135 7.334860 2.174585 3.443034 8.148562 8.007245 9.062635 8.069676 9.193457 8.384649 4.448683 4.879345 4.556962 5.686119 7.114738 6.979852 2.529176 3.014468 0.000000 2.454717 4.192844 4.880727 4.797671 5.106592 4.723712 2.665637 3.443449 2.161932 5.080486 5.517714 3.910936 1.095141 4.488412 5.111182 6.371439 6.741302 3.443537 2.187025 5.390713 6.044705 7.041154 7.478916 6.621014 7.176457 4.933839 5.948694 4.510125 5.841173 4.933039 6.092759 5.499516 5.247108 5.007785 0.000000 2.995974 3.472802 4.717951 2.769113 4.317632 4.775295 2.971341 4.288178 3.424921 2.180820 5.584033 5.200767 3.735682 1.096762 5.883286 3.433558 6.791368 5.404002 4.758521 2.172763 7.247239 3.917217 8.005472 3.439947 8.207871 5.432474 5.345349 2.566740 3.780387 3.891771 4.810527 5.870078 4.597595 6.043865 3.609632 0.000000 2.415853 3.433674 4.264350 4.755142 2.761499 5.385148 3.034492 5.203203 4.194941 4.960759 2.173541 6.396600 4.712629 5.236285 1.095190 5.502620 3.428978 6.745172 6.009185 5.971267 2.181236 6.208558 3.919154 6.423877 3.446986 3.838823 4.916363 5.400045 5.395060 2.563295 3.768424 6.050149 6.125740 7.244760 4.347982 5.241389 0.000000 5.016716 3.639992 4.636315 2.757342 3.281440 5.551606 4.749299 6.236674 5.901705 2.179137 4.660141 7.540691 6.985535 3.432858 5.716417 1.097372 5.235384 8.405333 8.163003 3.914413 6.998379 2.174324 6.612406 3.439534 7.390759 5.419897 4.340578 3.681726 2.436337 3.154258 2.612108 6.436620 5.223069 8.026354 7.036069 4.343843 5.712179 0.000000 5.310578 3.624990 3.327602 4.607003 2.756674 4.792272 4.806239 5.791283 5.784531 5.433237 2.178847 7.065289 7.049998 6.606436 3.434068 5.455383 1.097884 8.127410 8.123225 7.591961 3.913083 6.613811 2.175409 7.600103 3.440317 3.059331 2.837067 5.445673 4.269307 3.687878 2.426593 5.027090 5.275531 7.369992 7.305814 6.931445 4.337026 4.827944 0.000000 6.141438 6.330470 5.956104 6.675028 7.755254 4.725371 5.427288 3.450910 3.926371 7.608608 8.108573 2.175426 3.432974 7.335819 8.097356 9.002626 8.833081 1.095967 2.183392 8.510976 8.786816 9.987757 9.473458 9.773662 9.452200 6.064453 6.862531 5.843765 7.337753 8.103130 8.472285 4.798483 5.064086 2.501097 4.355383 6.348751 7.784528 9.424387 9.106127 0.000000 4.883581 6.032484 6.226653 6.483792 7.231723 5.468875 4.684023 3.948373 3.451852 7.012896 7.580027 3.443288 2.175411 6.397987 7.236763 8.406685 8.610077 2.184267 1.095240 7.339297 7.974508 9.148503 9.243691 8.679399 8.954246 6.266428 7.291266 5.840676 7.415897 7.260190 8.139777 5.929702 5.922652 4.347489 2.531232 5.351052 6.627947 9.035939 9.098528 2.516918 0.000000 4.641616 5.520732 6.949330 4.735568 5.837902 7.212101 5.108076 6.769005 5.784741 3.452360 7.100729 7.645739 5.840677 2.175118 7.263992 3.912947 8.366053 7.681072 6.839415 1.095863 8.612340 3.437254 9.563243 2.179632 9.677359 7.620920 7.444679 4.808873 5.554220 5.039889 6.192974 8.316217 6.980365 8.506311 5.366675 2.495684 6.481910 5.010257 8.528869 8.558860 7.177835 0.000000 4.756328 5.490563 5.789795 6.981653 4.740057 6.900833 5.189575 6.784374 6.009648 7.378078 3.452680 7.786304 6.406446 7.738236 2.174995 7.819835 3.911478 8.096808 7.465125 8.463106 1.096228 8.539661 3.436873 8.843216 2.179513 4.963438 6.326502 7.602408 7.456304 4.824531 5.550817 7.240023 7.828868 8.513680 6.110681 7.696165 2.507854 7.847131 5.009240 9.013156 7.987159 8.942149 0.000000 6.145388 5.630596 6.897582 4.732548 5.121391 7.751947 6.313349 8.148083 7.524407 3.454941 6.401250 9.399413 8.307355 3.916452 7.130746 2.177126 7.162294 10.026245 9.530913 3.437740 8.404959 1.095986 8.432763 2.179929 8.995696 7.615016 6.762846 5.489848 4.746605 4.496491 4.696159 8.729299 7.411539 10.016851 8.082435 5.013177 6.869404 2.499378 6.930264 11.038898 10.227779 4.346302 9.073181 0.000000 6.709452 5.610156 5.135264 6.878083 4.736325 6.444713 6.389559 7.243177 7.209440 7.701199 3.457698 8.342323 8.279777 8.722642 3.920231 7.783714 2.178434 9.279184 9.253029 9.674337 3.437892 8.836570 1.096290 9.730220 2.180333 4.386036 4.883148 7.631184 6.681890 5.505566 4.740252 6.404994 7.177956 8.617349 8.476393 8.932383 5.015361 7.224857 2.501218 10.175630 10.133063 10.520835 4.346407 9.116978 0.000000 6.004047 6.361074 7.821206 5.471420 6.165437 8.420489 6.461844 8.369470 7.489148 3.949834 7.448156 9.453238 7.861692 3.444160 7.811744 3.443199 8.530577 9.741622 9.003779 2.182323 9.131870 2.182197 9.755887 1.095848 10.030999 8.517494 8.014668 5.921284 5.927315 5.294893 6.160487 9.503468 8.115612 10.225146 7.421453 4.344487 7.210192 4.345405 8.540395 10.690715 9.470388 2.514433 9.573533 2.515235 10.610854 0.000000 6.506766 6.333292 6.140258 7.826569 5.477025 7.346539 6.546427 7.668359 7.307618 8.484537 3.952726 8.661938 8.019315 9.188504 3.447790 8.748063 3.443716 9.269470 8.975479 10.042099 2.183756 9.641378 2.182427 10.255832 1.096055 5.190920 6.321036 8.514415 7.970680 5.940920 5.923303 7.394810 8.270335 9.133476 7.994895 9.251300 4.353753 8.460350 4.346587 10.136944 9.656334 10.703256 2.515212 10.028286 2.515559 11.056952 0.000000 0.2223518 0.2059106 0.1312433 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= 277 279 280 281 282 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16652 LenP2D= 52290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 282 282 283 283 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1001.21609868632 -1001.36060832318 -0.144509636859 -1001.52200628048 -0.161397957307 -999.354414667574 2.167591612911 -1001.30407158551 -1.949656917937 -1001.60207123877 -0.297999653263 -1001.61644200754 -0.014370768764 -1001.61813292009 -0.001690912553 -1001.61833773960 -0.000204819505 -1001.61834164184 -0.000003902248 -1001.61825863566 0.000083006185 -1001.61827449208 -0.000015856417 -1001.61827221213 0.000002279942 -1001.61827501274 -0.000002800610 -1001.61827502884 -0.000000016098 -1001.61827502938 -0.000000000533 -1001.61827502951 -0.000000000139 -1001.61827502953 -0.000000000013 -1001.61827502958 -0.000000000051 -1001.61827503 19 9.974593356377e+02 -6.499403367932e+03 2.414625785947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51250968e-01 -7.01045229e-01 1.02030989e+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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022489399 0.018698518 -0.069322529 -0.007762567 0.002802049 -0.000986091 -0.006484229 0.003711823 0.001167379 0.001114066 -0.011302212 0.010411348 0.016440664 0.003934716 -0.006679574 -0.001184232 0.003272981 0.012325217 -0.020062750 -0.013526431 0.061748726 -0.002851579 -0.000715233 0.010997964 0.001966218 0.003117643 -0.002822498 -0.005723710 -0.004033061 0.007507694 0.009809579 -0.002706380 0.003260155 -0.001049872 -0.000193224 0.001919124 0.003390228 -0.000367592 -0.011510907 -0.002473976 -0.004986186 -0.006001004 0.002093660 -0.005261613 -0.008609169 -0.000389906 0.001233855 0.002049386 0.000032647 0.001240235 0.002067100 -0.006705094 -0.010735906 0.002662965 0.000562586 -0.003608831 -0.009380986 0.001824756 -0.003298540 -0.009664324 -0.005103515 -0.000544007 -0.008736069 0.007182101 0.006396535 0.005699407 -0.004113059 0.006837180 0.007802725 0.008756703 0.002610970 -0.003967600 -0.008217084 0.005335264 -0.002776873 0.002641801 -0.002906846 0.000475098 0.002253936 -0.000005477 0.001121460 -0.000783248 0.001419125 -0.000562295 -0.000124940 0.002616954 -0.001759853 -0.005083854 -0.001718773 0.005529764 -0.002968564 -0.001399101 0.001445301 0.001565183 -0.001400472 -0.001642910 0.000280907 0.001004445 -0.000653333 -0.002141286 -0.000253443 0.005218492 0.000631930 0.001103248 0.000375823 -0.000000679 -0.001810432 -0.000536769 0.000912204 0.000685925 -0.000114765 -0.002305747 0.001042580 0.005886525 0.003581115 0.000077315 0.005529406 -0.002265387 -0.003325140 0.000350413 -0.000645885 -0.003058102 -0.003811506 0.001238563 -0.001445070 -0.004229191 -0.002090387 -0.000082365 -0.004588001 0.003577932 0.002827238 0.002663060 -0.002243852 0.003726025 0.003530956 0.005150762 0.001413435 -0.002113217 -0.004721536 0.003576379 -0.001276021 0.069322529 0.009605206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1001.63106666393 -1001.63106341185 0.000003252076 -1001.63106327198 0.000000139873 -1001.63125919261 -0.000195920632 -1001.63126885463 -0.000009662021 -1001.63126590897 0.000002945661 -1001.63126921563 -0.000003306662 -1001.63126934340 -0.000000127773 -1001.63126934369 -0.000000000284 -1001.63126934379 -0.000000000107 -1001.63126934386 -0.000000000067 -1001.63126934 11 9.962835873431e+02 -6.446010116151e+03 2.388659441130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 -18.750592 -9.982540 -9.930140 -9.925817 -9.920888 -9.919667 -9.914723 -9.914438 -9.913030 -9.911984 -9.910893 -9.909078 -9.905110 -9.902231 -9.902190 -9.901384 -9.900942 -9.900841 -9.899025 -9.898638 -9.897203 -9.896103 -9.896045 -9.891466 -9.889222 -0.945865 -0.796500 -0.777534 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0.243845 0.249735 0.254630 0.265462 0.271045 0.275700 0.280911 0.283065 0.288473 0.291128 0.299261 0.302062 0.307280 0.309669 0.317264 0.322985 0.325588 0.330483 0.334596 0.337017 0.341204 0.348434 0.350111 0.353067 0.361238 0.364289 0.367408 0.369154 0.371159 0.375460 0.380127 0.380216 0.383721 0.389941 0.396702 0.397688 0.399609 0.402225 0.408812 0.415848 0.419569 0.421833 0.424718 0.425616 0.435730 0.440316 0.441022 0.446867 0.452526 0.463787 0.470729 0.481255 0.482781 0.489380 0.500249 0.507649 0.513096 0.526010 0.533156 0.540655 0.545008 0.570379 0.573547 0.583330 0.589951 0.595989 0.602377 0.616760 0.620506 0.624335 0.627089 0.641040 0.650983 0.655569 0.660596 0.664829 0.671354 0.679208 0.685941 0.696795 0.707850 0.724487 0.733656 0.752238 0.768902 0.777383 0.781442 0.803084 0.842195 0.857519 0.860925 0.883342 0.894154 0.907437 0.917703 0.920249 0.923948 0.941204 0.945090 0.952858 0.976053 0.977076 0.990935 0.994639 1.005397 1.028631 1.033488 1.041342 1.055816 1.071846 1.073666 1.091534 1.102262 1.121752 1.124869 1.138654 1.166131 1.184229 1.193121 1.196434 1.204491 1.212697 1.230859 1.252730 1.269557 1.291763 1.295450 1.325794 1.335945 1.365777 1.385960 1.420793 1.456612 1.477902 1.503496 1.506388 1.547284 1.801437 22.292636 22.363808 22.381694 22.510292 22.549396 22.558889 22.561449 22.565712 22.572198 22.598342 22.619085 22.643938 22.651925 22.677266 22.679611 22.687730 22.701349 22.707570 22.713193 22.715711 22.742207 22.785404 22.788537 22.798817 41.604386 29.116180 15.953915 15.954049 15.957892 15.955744 15.952098 15.955483 15.954173 15.954116 15.955179 15.956180 15.955889 15.955422 15.955692 15.956569 15.955933 15.955936 15.954799 15.954525 15.955852 15.956178 15.954521 15.956068 15.955484 15.954382 2.605699 1.480198 1.446554 1.472973 1.436845 1.496993 1.624091 1.544347 1.605315 1.603229 1.602888 1.598678 1.509628 1.522891 1.461222 1.501723 1.432256 1.440706 1.450343 1.442931 1.452023 1.239788 1.023660 1.017759 1.377002 1.237801 1.152737 1.247893 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1.743417 1.780398 1.858282 1.941591 1.868634 1.696347 1.810970 1.930320 1.903317 1.763030 1.957625 2.025065 2.024198 2.286245 2.151987 2.143736 2.060751 2.136810 1.956546 2.146328 2.062156 2.108276 2.046469 1.957623 1.919233 1.912046 2.018969 2.110287 2.026786 2.047391 2.051001 2.065244 2.058445 2.035548 2.593617 2.776912 2.779344 3.129403 2.561217 2.192454 2.027761 2.331146 2.130869 2.043541 2.019725 2.066476 2.497330 2.070091 2.562407 2.484660 2.353897 2.359699 2.428430 2.366656 2.368427 2.483257 2.656209 2.375809 2.738830 2.877007 2.784459 2.928718 2.941914 2.890414 2.856876 2.887017 2.914257 2.918389 2.967775 2.927218 2.972081 2.855544 3.029401 3.011240 3.013468 2.908903 2.984952 2.983930 2.827634 2.668359 2.702553 2.808295 2.638578 2.611642 2.644211 2.832037 2.759655 2.639288 2.743840 2.793678 2.842461 2.805297 2.853893 2.817364 2.839351 2.883117 3.056093 2.856523 2.943979 2.927541 2.925675 2.932845 2.932170 3.038040 5.325878 57.412328 57.407451 57.405882 57.415296 57.411203 57.408219 57.406800 57.406704 57.402941 57.409342 57.409239 57.399794 57.401395 57.395703 57.394719 57.396275 57.388378 57.398170 57.389063 57.388415 57.398748 57.385535 57.381983 57.385438 105.839669 9.962835873431D+02 PT8496.800S 2018-01-17T10:16:53.000+01:00 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.201004 0.311013 -0.544185 -0.703276 -0.686018 -0.592392 0.041835 0.379619 0.103264 0.530749 0.492884 -0.404528 -0.369678 -0.343567 -0.400648 -0.468420 -0.445678 -0.234060 -0.251309 -0.264934 -0.251700 -0.236072 -0.246313 -0.247230 -0.248646 0.253946 0.217786 0.236296 0.232177 0.264917 0.230054 0.230041 0.243619 0.244397 0.277208 0.247855 0.284371 0.237056 0.238999 0.234290 0.238778 0.229633 0.227730 0.226822 0.225107 0.230308 0.228905 0.00000 -9.91967 -9.91472 -9.91444 -9.91303 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13252 0.85912 0.97073 0.89073 1.02895 1.22999 1.11043 0.35450 0.39841 0.25386 1.17439 0.81381 0.72295 0.54896 0.84725 0.86038 0.85867 -0.03729 -0.02991 -0.05881 1.17428 0.81412 0.71854 0.67960 0.89602 0.87185 0.89606 0.18329 0.08055 0.19976 1.17428 0.81402 0.71714 0.74500 0.85367 0.92410 0.88873 0.06881 0.28654 0.21215 1.17424 0.81404 0.71678 0.74634 0.89604 0.85025 0.93666 0.14177 0.09466 0.27883 1.17422 0.81414 0.71859 0.68543 0.92889 0.87302 0.88495 0.23974 0.11411 0.16667 1.17463 0.81352 0.78471 0.43350 0.71954 0.86044 0.87713 0.14629 0.08915 0.06655 1.17442 0.81375 0.75789 0.42338 0.78999 0.88494 0.89556 0.08813 -0.06698 -0.12861 1.17433 0.81371 0.74756 0.50037 0.82153 0.87858 0.91364 0.15596 0.00123 -0.12733 1.17440 0.81391 0.75386 0.40124 0.87092 0.86111 0.84739 -0.06236 -0.10993 -0.07112 1.17441 0.81393 0.75393 0.41152 0.84503 0.81907 0.91011 -0.04096 0.07767 -0.24157 1.17437 0.81402 0.75061 0.55496 0.81368 0.88456 0.92296 0.21694 0.09100 0.17568 1.17440 0.81397 0.75526 0.55917 0.78663 0.88276 0.93606 0.19213 0.08103 0.18318 1.17439 0.81399 0.75310 0.55592 0.89454 0.87083 0.84538 0.11069 0.22447 0.12916 1.17439 0.81400 0.75293 0.56852 0.86244 0.82868 0.91999 0.13698 0.19147 0.14947 1.17439 0.81401 0.75183 0.55362 0.88958 0.86002 0.86143 0.09428 0.17949 0.24049 1.17439 0.81402 0.75107 0.55186 0.86215 0.82979 0.91929 0.14318 0.16440 0.21433 1.17444 0.81411 0.75828 0.53455 0.79130 0.89733 0.90578 0.20750 0.16500 -0.01629 1.17440 0.81414 0.75325 0.54049 0.79959 0.89203 0.91853 0.16561 0.09558 0.09308 1.17441 0.81413 0.75524 0.52630 0.88467 0.86366 0.85623 0.04052 0.12349 0.19971 1.17442 0.81412 0.75457 0.52794 0.85726 0.81728 0.92820 0.10313 0.12719 0.13576 1.17442 0.81413 0.75476 0.52394 0.89130 0.86732 0.84559 0.10428 0.17276 0.09429 1.17442 0.81414 0.75423 0.52384 0.85942 0.82795 0.91660 0.12844 0.19654 0.04916 1.17442 0.81417 0.75472 0.53736 0.90135 0.85348 0.84767 0.15586 0.07621 0.12781 1.17442 0.81417 0.75418 0.53622 0.86936 0.82876 0.90478 0.17932 0.18928 -0.00658 0.51182 0.23154 0.51370 0.27798 0.51472 0.24834 0.51264 0.25926 0.50814 0.22401 0.51440 0.28399 0.51190 0.25690 0.51210 0.24486 0.51583 0.24634 0.51036 0.20745 0.51614 0.25310 0.51228 0.20917 0.51718 0.25511 0.51742 0.25680 0.51568 0.25282 0.51539 0.24957 0.51635 0.25942 0.51638 0.26049 0.51639 0.26007 0.51670 0.26222 0.51605 0.25682 0.51628 0.25868 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.229227 0.299609 -0.514071 -0.684431 -0.649606 -0.599765 0.034551 0.367530 0.120416 0.520579 0.476878 -0.398760 -0.364576 -0.372471 -0.398866 -0.419143 -0.424481 -0.231991 -0.246681 -0.238359 -0.239887 -0.242782 -0.244737 -0.243041 -0.243903 0.256647 0.208312 0.236942 0.228100 0.267848 0.201616 0.231200 0.243040 0.237830 0.282187 0.230760 0.278543 0.227712 0.225776 0.231498 0.235040 0.224234 0.223132 0.223544 0.221088 0.227129 0.225039 0.00000 -4.24097677e-01 -7.78856648e-01 1.06225356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0779 -1.9797 2.7000 3.5172 -140.5440 -137.5959 -138.4720 5.3507 -2.8976 5.4420 -1.6734 1.2747 0.3986 5.3507 -2.8976 5.4420 32.7154 -61.2075 -4.5416 -48.7024 21.9432 -21.7430 -13.6317 -4.7521 -4.8074 19.1953 -5299.3112 -5129.3423 -1316.5630 167.4063 -189.4522 204.1885 77.8166 -28.6747 -14.9924 -1572.4008 -1101.0346 -996.7980 7.8042 -2.4522 27.3198 0 -1001.6312693 6.999E-9 1.801E-5 -1.2440985,0.947714,0.2963845,3.9780972,-2.1543085,4.0460171 C01 [X(C24H22O1)] -0.4240977 -0.7788566 1.0622536 @ 0.000023331 -0.000000900 0.000001894 0.000001613 0.000024047 -0.000088927 -0.000005452 0.000002137 0.000023738 0.000007673 -0.000029733 0.000017128 0.000019761 -0.000087457 0.000054154 -0.000020422 -0.000012699 0.000033901 -0.000041074 0.000004784 0.000028040 -0.000001186 -0.000008048 -0.000023425 0.000019282 -0.000017248 -0.000001078 0.000013934 0.000016105 -0.000011141 -0.000011038 0.000027202 -0.000020213 -0.000002949 -0.000005307 -0.000039942 0.000004431 0.000002054 -0.000001533 0.000042689 0.000012647 -0.000031246 -0.000026925 -0.000000533 0.000003631 -0.000031257 -0.000012909 0.000006227 -0.000004394 -0.000003899 0.000001544 0.000004979 0.000011036 -0.000012816 0.000001227 0.000000254 -0.000001211 -0.000022116 0.000007889 0.000032508 0.000005114 0.000008035 0.000021338 0.000017655 -0.000006078 -0.000008391 -0.000001779 -0.000000526 -0.000002678 -0.000005825 0.000012325 0.000023729 0.000003540 -0.000001897 0.000001181 0.000005449 -0.000006958 -0.000006137 -0.000010314 -0.000006510 -0.000004872 0.000003885 0.000032931 -0.000000215 -0.000007684 0.000012587 0.000010928 0.000015432 0.000009610 -0.000003762 0.000012727 -0.000004264 0.000016303 0.000002393 -0.000010895 -0.000018130 -0.000019304 0.000006850 -0.000014723 0.000002529 -0.000005398 -0.000016448 0.000003786 0.000009752 -0.000001234 0.000003594 0.000005684 -0.000000760 -0.000000859 0.000010720 0.000008108 -0.000010464 0.000000353 0.000000696 -0.000011013 -0.000004363 -0.000004974 0.000010176 0.000005756 -0.000015005 0.000004603 0.000006881 -0.000004414 0.000001916 0.000011501 0.000011013 0.000007940 0.000005495 0.000009036 -0.000006828 -0.000006336 0.000010991 0.000002591 -0.000011763 -0.000003063 -0.000008066 0.000006743 0.000016388 0.000006700 -0.000009657 0.000003861 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242444 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C24H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2561999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3597.inp" -scrdir="/scratch/" chk=000242444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242444 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000361 0.000083 0.086305 0.025241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.4358009269 294 688 294 87 87 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 47 47 47 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 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456855 0.000000 3.654757 1.556598 0.000000 3.314258 1.590007 2.555851 0.000000 2.844364 1.564717 2.578148 2.571197 0.000000 4.262714 2.589070 1.542710 3.049323 3.968897 0.000000 1.267384 1.543424 2.523481 2.525968 2.563581 2.998955 0.000000 3.700726 2.986460 2.544403 3.517168 4.455799 1.520526 2.560131 0.000000 2.407292 2.608525 2.883607 3.304470 3.923236 2.563205 1.501743 1.426749 0.000000 3.440811 2.649587 3.959644 1.521720 3.043348 4.517313 3.183049 4.728834 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3.534779 2.181931 4.082945 4.754457 1.106561 3.954695 2.159990 3.391973 5.579182 5.040100 2.713660 4.571243 6.262605 5.763546 6.569130 5.175394 4.091590 4.856258 7.671666 6.489345 7.925718 5.976203 8.412389 6.589018 2.450704 2.557533 3.744388 4.092932 5.631345 5.018939 0.000000 4.774714 2.941754 2.188201 2.791910 4.352570 1.109450 3.528055 2.155174 3.155202 4.237334 5.157141 2.972799 4.399083 4.917914 6.021185 5.259048 5.544328 4.264289 4.848668 6.308200 7.044911 6.579453 6.644726 7.031692 7.325376 3.087205 2.463821 2.221552 2.796582 5.058600 4.484734 1.766499 0.000000 5.823775 5.032733 4.204113 5.334588 6.497234 2.745770 4.728650 2.173560 3.439422 6.603022 6.890696 1.096927 3.913147 6.792480 7.270163 7.862135 7.334860 2.174585 3.443034 8.148561 8.007245 9.062636 8.069676 9.193457 8.384650 4.448683 4.879344 4.556962 5.686119 7.114737 6.979852 2.529176 3.014468 0.000000 2.454718 4.192845 4.880728 4.797672 5.106592 4.723713 2.665637 3.443450 2.161933 5.080486 5.517714 3.910936 1.095141 4.488412 5.111182 6.371439 6.741302 3.443537 2.187025 5.390713 6.044705 7.041154 7.478916 6.621014 7.176457 4.933840 5.948694 4.510126 5.841173 4.933038 6.092759 5.499516 5.247108 5.007785 0.000000 2.995974 3.472802 4.717951 2.769113 4.317632 4.775295 2.971341 4.288178 3.424922 2.180820 5.584034 5.200767 3.735682 1.096762 5.883286 3.433558 6.791368 5.404002 4.758521 2.172763 7.247239 3.917218 8.005472 3.439947 8.207872 5.432474 5.345349 2.566740 3.780387 3.891771 4.810527 5.870078 4.597595 6.043865 3.609632 0.000000 2.415852 3.433674 4.264349 4.755141 2.761498 5.385148 3.034492 5.203203 4.194941 4.960758 2.173540 6.396599 4.712629 5.236284 1.095190 5.502620 3.428977 6.745171 6.009185 5.971266 2.181236 6.208558 3.919154 6.423877 3.446987 3.838822 4.916363 5.400044 5.395059 2.563294 3.768424 6.050148 6.125739 7.244760 4.347982 5.241389 0.000000 5.016716 3.639992 4.636315 2.757342 3.281440 5.551606 4.749299 6.236675 5.901705 2.179136 4.660141 7.540690 6.985535 3.432859 5.716417 1.097372 5.235384 8.405333 8.163003 3.914413 6.998379 2.174324 6.612406 3.439535 7.390759 5.419896 4.340578 3.681726 2.436337 3.154258 2.612107 6.436620 5.223069 8.026354 7.036069 4.343843 5.712178 0.000000 5.310577 3.624990 3.327602 4.607003 2.756674 4.792272 4.806239 5.791283 5.784531 5.433236 2.178846 7.065288 7.049998 6.606436 3.434067 5.455382 1.097884 8.127410 8.123225 7.591961 3.913083 6.613811 2.175410 7.600103 3.440318 3.059331 2.837067 5.445672 4.269306 3.687878 2.426592 5.027089 5.275530 7.369992 7.305814 6.931444 4.337026 4.827943 0.000000 6.141439 6.330471 5.956104 6.675028 7.755254 4.725371 5.427288 3.450910 3.926371 7.608609 8.108573 2.175427 3.432974 7.335819 8.097356 9.002627 8.833081 1.095967 2.183392 8.510976 8.786816 9.987758 9.473458 9.773662 9.452201 6.064454 6.862531 5.843766 7.337753 8.103130 8.472285 4.798483 5.064086 2.501098 4.355383 6.348752 7.784528 9.424387 9.106127 0.000000 4.883581 6.032485 6.226654 6.483792 7.231722 5.468875 4.684022 3.948373 3.451852 7.012897 7.580027 3.443288 2.175411 6.397987 7.236762 8.406685 8.610077 2.184267 1.095240 7.339297 7.974508 9.148503 9.243691 8.679400 8.954246 6.266429 7.291266 5.840676 7.415897 7.260190 8.139777 5.929702 5.922652 4.347489 2.531232 5.351053 6.627947 9.035939 9.098527 2.516918 0.000000 4.641616 5.520732 6.949330 4.735568 5.837902 7.212101 5.108076 6.769005 5.784742 3.452360 7.100729 7.645739 5.840676 2.175117 7.263992 3.912947 8.366052 7.681072 6.839414 1.095863 8.612339 3.437254 9.563243 2.179632 9.677359 7.620919 7.444679 4.808873 5.554220 5.039889 6.192974 8.316217 6.980365 8.506311 5.366675 2.495684 6.481909 5.010257 8.528869 8.558860 7.177835 0.000000 4.756328 5.490563 5.789794 6.981652 4.740057 6.900833 5.189575 6.784374 6.009647 7.378078 3.452679 7.786304 6.406446 7.738236 2.174995 7.819835 3.911477 8.096808 7.465125 8.463106 1.096227 8.539661 3.436872 8.843216 2.179512 4.963438 6.326501 7.602408 7.456303 4.824531 5.550817 7.240023 7.828867 8.513679 6.110682 7.696165 2.507854 7.847130 5.009239 9.013156 7.987159 8.942149 0.000000 6.145388 5.630595 6.897582 4.732548 5.121391 7.751948 6.313349 8.148084 7.524407 3.454941 6.401250 9.399412 8.307355 3.916452 7.130746 2.177127 7.162294 10.026245 9.530913 3.437740 8.404959 1.095985 8.432764 2.179929 8.995696 7.615016 6.762846 5.489848 4.746606 4.496492 4.696159 8.729299 7.411540 10.016851 8.082435 5.013177 6.869404 2.499378 6.930264 11.038899 10.227779 4.346302 9.073181 0.000000 6.709451 5.610156 5.135264 6.878083 4.736325 6.444713 6.389560 7.243177 7.209439 7.701199 3.457698 8.342323 8.279778 8.722643 3.920231 7.783714 2.178434 9.279184 9.253029 9.674337 3.437892 8.836570 1.096290 9.730220 2.180333 4.386036 4.883148 7.631183 6.681889 5.505566 4.740251 6.404994 7.177955 8.617348 8.476393 8.932383 5.015361 7.224856 2.501218 10.175630 10.133063 10.520835 4.346407 9.116978 0.000000 6.004047 6.361074 7.821207 5.471420 6.165437 8.420489 6.461844 8.369471 7.489149 3.949834 7.448157 9.453238 7.861692 3.444160 7.811745 3.443199 8.530577 9.741623 9.003779 2.182323 9.131870 2.182197 9.755888 1.095848 10.031000 8.517495 8.014668 5.921284 5.927316 5.294893 6.160487 9.503468 8.115613 10.225146 7.421453 4.344488 7.210192 4.345406 8.540395 10.690715 9.470388 2.514433 9.573533 2.515235 10.610854 0.000000 6.506766 6.333292 6.140258 7.826569 5.477025 7.346539 6.546427 7.668359 7.307617 8.484537 3.952726 8.661937 8.019316 9.188504 3.447790 8.748063 3.443716 9.269470 8.975479 10.042099 2.183756 9.641378 2.182426 10.255833 1.096055 5.190920 6.321036 8.514415 7.970679 5.940920 5.923303 7.394810 8.270335 9.133475 7.994895 9.251301 4.353754 8.460350 4.346588 10.136944 9.656334 10.703256 2.515212 10.028287 2.515559 11.056952 0.000000 C24H22O 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 0 304.2561999999998 AuxInfo=1/0/N:24,25,20,22,21,23,18,19,14,16,15,17,12,13,6,3,4,5,10,11,8,9,7,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:47O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s2;s6;s7s8;s4;s5;s8;s9;s10;s11;s10;s11;s12;s13s18;s14;s15;s16;s17;s20s22;s21s23;s3;s3;s4;s4;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223518 0.2059106 0.1312433 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= 18915 NPrTT= 96732 LenC2= 16652 LenP2D= 52290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 283 283 283 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1001.24906808097 -1001.38174758889 -0.132679507917 -1001.48124079616 -0.099493207274 -1000.00935801451 1.471882781655 -1001.43539653425 -1.426038519740 -1001.62122517380 -0.185828639550 -1001.62899343957 -0.007768265775 -1001.63103930359 -0.002045864011 -1001.63135671045 -0.000317406866 -1001.63136412646 -0.000007416010 -1001.63127234518 0.000091781283 -1001.63128456107 -0.000012215889 -1001.63127978214 0.000004778929 -1001.63128552732 -0.000005745186 -1001.63128577172 -0.000000244399 -1001.63128577647 -0.000000004746 -1001.63128577648 -0.000000000014 -1001.63128577645 0.000000000035 -1001.63128578 18 9.962834402750e+02 -6.446009938874e+03 2.388659411896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 780000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.99D+02 1.24D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.19D+02 1.81D+00. 141 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.29D-01 4.81D-02. 141 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.24D-04 6.75D-04. 92 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.16D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.90D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.79D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 663 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.310 5.432 274.716 24.097 -11.550 226.353 402.878 13.242 489.542 73.700 -23.250 510.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9220.900S 2018-01-17T10:55:36.000+01:00 -18.75059 -9.98253 -9.93014 -9.92582 -9.92089 -9.91966 -9.91472 -9.91443 -9.91302 -9.91198 -9.91090 -9.90908 -9.90513 -9.90222 -9.90219 -9.90138 -9.90094 -9.90083 -9.89902 -9.89865 -9.89722 -9.89613 -9.89606 -9.89147 -9.88924 -0.94586 -0.79649 -0.77753 -0.76876 -0.75379 -0.71447 -0.69393 -0.69135 -0.67182 -0.66911 -0.66336 -0.65108 -0.61065 -0.60355 -0.56998 -0.54906 -0.54152 -0.53606 -0.53309 -0.52215 -0.51538 -0.47422 -0.45962 -0.45244 -0.44268 -0.42981 -0.42557 -0.41078 -0.40773 -0.40053 -0.39766 -0.39122 -0.38944 -0.38455 -0.37697 -0.37031 -0.36845 -0.36347 -0.36147 -0.35115 -0.34389 -0.34043 -0.33518 -0.32947 -0.32203 -0.31446 -0.31143 -0.30968 -0.30512 -0.29822 -0.29377 -0.29177 -0.28465 -0.28171 -0.27395 -0.23562 -0.23015 -0.22059 -0.21771 -0.21613 -0.20715 -0.19651 -0.09496 -0.04730 -0.03558 -0.03282 -0.02871 -0.02749 -0.00803 0.07474 0.07872 0.08650 0.09374 0.09587 0.10197 0.10239 0.11455 0.11726 0.12288 0.12724 0.12961 0.13213 0.13724 0.13963 0.14034 0.14347 0.14533 0.14705 0.14979 0.15450 0.15914 0.16544 0.17450 0.17673 0.18119 0.18860 0.19291 0.19405 0.19964 0.20905 0.21335 0.21767 0.22282 0.22575 0.23118 0.23815 0.24381 0.24973 0.25463 0.26545 0.27104 0.27569 0.28093 0.28305 0.28846 0.29111 0.29927 0.30207 0.30728 0.30966 0.31725 0.32297 0.32558 0.33045 0.33460 0.33701 0.34120 0.34845 0.35013 0.35308 0.36123 0.36430 0.36740 0.36915 0.37114 0.37546 0.38013 0.38022 0.38372 0.38994 0.39671 0.39770 0.39964 0.40224 0.40877 0.41567 0.41957 0.42181 0.42473 0.42560 0.43575 0.44030 0.44104 0.44689 0.45252 0.46380 0.47073 0.48123 0.48278 0.48940 0.50028 0.50767 0.51311 0.52605 0.53314 0.54071 0.54504 0.57041 0.57355 0.58331 0.58997 0.59597 0.60238 0.61677 0.62052 0.62434 0.62709 0.64103 0.65097 0.65560 0.66060 0.66485 0.67134 0.67919 0.68595 0.69681 0.70787 0.72448 0.73367 0.75227 0.76891 0.77740 0.78144 0.80310 0.84224 0.85750 0.86093 0.88332 0.89415 0.90744 0.91771 0.92024 0.92395 0.94118 0.94507 0.95284 0.97604 0.97708 0.99093 0.99466 1.00540 1.02863 1.03350 1.04133 1.05580 1.07186 1.07366 1.09153 1.10228 1.12172 1.12485 1.13864 1.16613 1.18423 1.19310 1.19644 1.20449 1.21269 1.23087 1.25274 1.26956 1.29180 1.29547 1.32579 1.33597 1.36579 1.38594 1.42079 1.45662 1.47792 1.50348 1.50641 1.54731 1.80142 22.29264 22.36381 22.38169 22.51030 22.54940 22.55889 22.56145 22.56570 22.57220 22.59834 22.61909 22.64393 22.65192 22.67726 22.67961 22.68773 22.70134 22.70757 22.71319 22.71570 22.74221 22.78541 22.78854 22.79881 41.60439 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.229381 0.299656 -0.514278 -0.684721 -0.649566 -0.599788 0.035033 0.367364 0.120604 0.520761 0.476611 -0.398795 -0.364682 -0.372447 -0.398758 -0.419209 -0.424536 -0.232036 -0.246682 -0.238340 -0.239920 -0.242760 -0.244754 -0.243061 -0.243841 0.256708 0.208374 0.237036 0.228135 0.267823 0.201615 0.231213 0.243085 0.237844 0.282156 0.230748 0.278547 0.227696 0.225841 0.231516 0.235029 0.224221 0.223158 0.223519 0.221105 0.227138 0.225014 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 O C C C C C C C C C C C C C C C C C C C C C C C C -0.229381 0.299656 -0.049196 -0.219550 -0.180127 -0.125490 0.035033 0.367364 0.120604 0.520761 0.476611 -0.160950 -0.082526 -0.141698 -0.120211 -0.191513 -0.198696 -0.000519 -0.011653 -0.014119 -0.016762 -0.019240 -0.023648 -0.015923 -0.018827 0.00000 5.30199379e-03 8.56420623e-01 1.08644023e+00 2.47310199e+02 5.43171887e+00 2.74715897e+02 2.40965330e+01 -1.15496403e+01 2.26353041e+02 -0.0007 -0.0007 -0.0002 4.3578 7.8147 9.5155 19.2631 28.7386 36.2032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9024 28.5543 36.1132 49.6633 62.9302 76.4358 98.6888 116.5086 144.1472 172.9051 183.9431 202.4609 221.4251 242.1932 295.8158 309.2767 348.2645 363.8958 367.5229 405.0011 405.9108 406.3460 434.0745 444.7607 469.6963 489.4975 502.5694 524.9236 560.7757 578.8324 602.9465 618.2650 618.7976 633.7443 667.0323 692.1178 704.0535 707.9647 734.3779 751.0124 759.6118 787.4961 796.8669 805.9651 817.1782 830.6648 851.7497 858.6234 883.3268 897.4440 904.2417 918.4303 922.1933 937.8569 943.2055 973.9584 978.9227 979.6784 989.9722 990.6337 993.1158 995.9582 1005.1757 1010.9017 1028.9110 1029.1189 1033.0823 1063.5128 1072.6016 1078.4883 1088.8809 1113.6257 1123.4328 1170.4128 1171.7788 1172.3824 1186.7572 1189.9080 1191.1599 1196.2619 1202.0051 1212.2223 1218.1991 1222.4242 1232.3707 1263.9939 1289.0608 1317.4277 1321.1628 1331.9780 1335.9238 1338.3958 1360.2666 1382.0740 1383.8386 1387.6192 1439.3144 1440.7048 1440.8135 1455.0621 1456.6182 1467.8523 1472.2258 1480.5098 1483.3733 1484.6134 1563.1770 1584.3780 1589.9897 1592.4507 1613.1185 1614.1118 1615.8272 2967.6985 2978.1464 2982.5643 2988.9494 3024.2536 3040.9043 3047.2771 3065.1604 3107.7335 3113.6326 3118.9175 3120.5015 3122.0884 3132.6925 3134.9746 3135.8219 3144.5163 3149.1426 3149.2424 3161.3303 3162.4124 3165.0420 4.8920 4.7429 4.3067 4.5478 4.3512 4.1343 4.7735 4.5248 6.3002 4.6089 4.2311 4.3263 4.6496 3.2027 3.1827 3.1058 2.1830 3.3564 2.2360 2.9869 3.8779 2.8612 3.1544 4.5926 3.6507 3.6029 3.7848 4.2412 4.3189 4.4798 4.5865 6.2228 6.2884 3.0304 5.6045 4.1867 1.8248 1.8261 1.9083 1.7404 1.9477 2.7543 2.1703 2.9879 3.8540 3.2781 1.2494 1.2474 1.6701 1.5402 2.0028 1.5257 1.5212 3.2461 2.3229 1.3896 1.4182 1.3756 5.7299 4.6955 1.4104 1.3308 1.3429 2.3500 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1.3929 0.8515 0.8549 0.8706 1.0184 0.9431 0.9447 1.1031 1.2789 1.7571 2.1975 2.3107 1.9675 1.4321 1.3813 1.3973 1.6140 1.3151 1.6268 1.4471 1.7401 7.8862 6.8932 7.7566 2.8689 2.6277 2.6343 1.4154 1.4731 1.4105 1.7466 2.1259 2.9523 2.7270 13.4009 10.2757 8.8974 8.9397 9.3592 9.4821 10.4646 5.5231 5.5413 5.5671 5.5963 5.8997 5.9939 6.0238 6.0758 6.1846 6.2087 6.2311 6.2326 6.2394 6.3094 6.3257 6.3088 6.3847 6.3979 6.3926 6.4822 6.4904 6.4936 0.0560 0.2520 0.3518 0.1432 0.4303 0.5479 0.6001 3.1641 2.2490 0.3885 0.3637 0.7011 0.1348 1.9402 3.7920 2.4569 0.3697 1.4119 2.3204 0.1925 1.5127 0.1510 2.0742 0.7482 6.3078 4.4104 12.5728 16.1864 10.1796 0.5634 7.0799 0.5046 0.4768 1.9325 1.0815 2.2205 37.8341 61.2989 17.2221 61.9968 73.2426 2.1259 18.3796 2.1715 5.7385 1.5732 0.4430 0.8455 7.4977 6.0033 0.7835 5.7382 1.4942 42.0247 16.7504 0.2470 1.9182 0.6269 0.2214 0.0667 0.0939 1.3778 0.2002 4.1781 4.3008 11.6853 4.0392 3.1981 2.4703 7.3785 22.9248 1.1180 5.5391 0.2574 0.0623 8.3075 3.2693 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