Gaussian 09 GINC-KIMIK2025 CBGUSER 000243723 EM64L-G09RevD.01 20-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 388.2418999999997 0 1 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15412.inp" -scrdir="/scratch/" chk=000243723.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 000243723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 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 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 30 30 30 9 14 11 15 17 18 12 20 46 25 29 26 30 9 10 12 31 11 32 15 19 33 34 13 14 20 16 23 17 22 21 24 27 28 25 35 21 36 24 37 26 38 39 26 40 41 42 43 44 45 47 48 49 50 51 52 1.4701 1.3564 1.4465 1.3815 1.3401 1.511 1.211 1.3562 0.9971 1.3888 1.4487 1.37 1.4515 1.5275 1.5028 1.5451 1.1274 1.5312 1.1164 1.4005 1.4079 1.1061 1.1105 1.4561 1.4138 1.4213 1.4087 1.4052 1.4202 1.4507 1.4083 1.4977 1.5242 1.5243 1.3892 1.0941 1.3953 1.0836 1.3405 1.0925 1.3959 1.0892 1.087 1.4294 1.095 1.0981 1.0984 1.095 1.0979 1.0984 1.0942 1.0966 1.0943 1.0955 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 11 17 20 25 26 9 9 9 10 10 12 1 1 1 8 8 11 8 8 15 2 2 2 9 9 33 4 4 8 12 12 14 1 1 13 2 2 10 14 14 17 3 3 16 3 3 3 24 24 27 10 10 25 5 5 13 17 17 20 16 16 24 15 15 26 18 18 22 6 6 19 7 7 23 18 18 18 40 40 41 18 18 18 43 43 44 6 6 6 47 47 48 7 7 7 50 50 51 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 15 18 46 29 30 10 12 31 12 31 31 8 11 32 11 32 32 15 19 19 9 33 34 33 34 34 8 13 13 14 20 20 13 16 16 10 23 23 17 22 22 16 21 21 24 27 28 27 28 28 25 35 35 13 21 21 20 36 36 24 37 37 26 38 38 22 39 39 19 26 26 23 25 25 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 119.5258 116.9087 121.5199 112.4499 116.9175 118.3151 112.8584 111.805 107.9424 109.8223 107.286 106.8239 115.072 102.6902 103.4822 112.6921 111.0537 111.2512 120.955 120.8302 118.2008 114.6227 107.0399 101.1641 111.1081 111.6781 110.7564 118.9092 125.6449 115.436 121.4293 121.8578 116.6578 122.8141 114.3477 122.8198 124.2359 113.3893 122.3679 117.5391 123.877 118.5838 122.7435 115.3765 121.8773 113.2984 102.0793 101.8629 112.4367 112.5777 113.6826 120.7287 118.5441 120.7272 115.7792 121.2878 122.9299 118.1424 119.3048 122.5516 120.5881 116.7888 122.6228 118.824 120.5614 120.614 123.2481 114.4582 122.2926 124.6916 115.077 120.2254 112.8528 127.5181 119.6251 111.6625 111.1727 111.2272 107.9842 107.6725 106.9103 111.6211 111.2732 111.1122 107.7653 107.9417 106.9198 110.5875 101.672 110.266 111.1844 111.6629 111.0545 101.7356 109.9978 109.9952 111.8549 111.9095 110.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 14 14 14 9 9 15 15 15 11 11 18 18 17 17 17 46 46 29 29 25 25 25 30 30 26 26 26 10 10 10 12 12 12 31 31 31 9 9 12 12 31 31 9 9 10 10 31 31 1 1 1 8 8 8 32 32 32 8 8 19 19 8 8 15 15 4 4 8 8 12 12 20 20 12 12 14 14 1 1 13 13 2 2 10 10 14 14 22 22 14 14 17 17 3 3 16 16 3 3 27 27 28 28 3 3 3 24 24 24 28 28 28 3 3 3 24 24 24 27 27 27 10 10 35 35 5 5 13 13 16 16 37 37 15 15 38 38 6 6 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 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 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 9 9 9 14 14 11 11 11 15 15 17 17 18 18 18 20 20 25 25 29 29 29 26 26 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 13 13 13 13 14 14 14 14 20 20 20 20 16 16 16 16 23 23 23 23 17 17 17 17 22 22 22 22 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 21 21 21 21 24 24 24 24 26 26 26 26 26 26 26 26 8 11 32 13 16 9 33 34 10 23 16 21 24 27 28 13 21 19 26 47 48 49 23 25 50 51 52 1 11 32 1 11 32 1 11 32 15 19 15 19 15 19 4 13 4 13 4 13 2 33 34 2 33 34 2 33 34 2 23 2 23 25 35 25 35 14 20 14 20 1 16 1 16 5 21 5 21 17 22 17 22 26 38 26 38 3 21 3 21 24 37 24 37 20 36 20 36 22 39 22 39 22 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 26 6 26 17 36 17 36 18 39 18 39 7 25 7 25 7 23 7 23 -30.1837 -152.9983 91.1497 4.2924 -174.1879 37.2612 -86.4363 157.5679 -12.7639 168.1731 -1.251 179.3423 1.6251 -119.5136 122.7968 179.851 0.4656 -8.7821 172.1083 -58.3926 -176.5419 65.5972 179.6289 -1.1018 179.8752 61.1767 -61.3646 -80.8452 36.4455 162.0321 43.5582 160.8489 -73.5644 160.7658 -81.9434 43.6432 -13.4611 167.9262 -138.9434 42.444 105.3103 -73.3023 147.6904 -33.3905 -86.227 92.6921 29.8114 -151.2696 74.8092 -163.6936 -39.4823 -49.591 71.9062 -163.8826 -175.0707 -53.5735 70.6378 0.6209 179.6027 179.2692 -1.749 -179.5599 0.3492 1.7901 -178.3008 -171.5355 11.2555 9.6289 -167.5801 6.3571 -175.2904 -176.2954 2.0571 -3.3082 176.0661 179.3566 -1.2692 177.2705 -2.8891 -1.2097 178.6307 179.5554 -0.1625 0.4725 -179.2454 -179.8805 -0.5117 0.2703 179.6391 -179.6206 0.171 0.2183 -179.9901 -179.3388 0.277 1.2488 -179.1354 -1.1693 179.2108 113.9384 -65.6815 -116.096 64.2841 -167.5813 -46.9102 72.1075 70.6854 -168.6435 -49.6258 -58.7114 61.9598 -179.0225 167.25 -72.3171 46.703 -71.0791 49.3538 168.3739 58.2463 178.6793 -62.3006 -179.6636 -0.597 0.4293 179.4959 179.0182 -0.5843 -0.3225 -179.925 0.314 179.9047 -179.4652 0.1255 -179.8937 0.7729 -0.176 -179.5093 -0.7871 178.4384 -179.9397 -0.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 129982 LenC2= 20526 LenP2D= 62479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.93D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00260 0.00344 0.00376 0.00440 0.00612 0.00703 0.00949 0.00997 0.01265 0.01453 0.01607 0.01675 0.01694 0.01765 0.01851 0.01872 0.01899 0.01954 0.01989 0.02016 0.02030 0.02047 0.02064 0.02081 0.02088 0.02097 0.02165 0.02177 0.02274 0.02358 0.02491 0.03028 0.03830 0.04557 0.04635 0.04708 0.05277 0.05609 0.05657 0.05675 0.05759 0.05811 0.05946 0.06574 0.06739 0.07994 0.08300 0.09968 0.10112 0.10592 0.10776 0.10864 0.11397 0.11786 0.14879 0.15391 0.15770 0.15813 0.15868 0.15948 0.15994 0.15998 0.15999 0.16001 0.16012 0.16023 0.16040 0.16050 0.16113 0.16124 0.16220 0.16359 0.16405 0.16792 0.18135 0.19913 0.21626 0.22202 0.23295 0.23500 0.23898 0.24184 0.24465 0.24669 0.24821 0.24866 0.24913 0.25019 0.25082 0.25747 0.26722 0.27239 0.27509 0.28382 0.29243 0.30297 0.30502 0.30745 0.31214 0.31244 0.31888 0.31985 0.32588 0.33033 0.33868 0.33875 0.33887 0.33978 0.34065 0.34091 0.34135 0.34173 0.34248 0.34258 0.34316 0.34331 0.34540 0.34645 0.34717 0.34919 0.35170 0.35530 0.37047 0.37304 0.37478 0.37896 0.38198 0.38681 0.39341 0.39512 0.41677 0.41950 0.42416 0.42870 0.43900 0.44299 0.45703 0.46149 0.46796 0.47725 0.48222 0.48973 0.49756 0.52577 0.53109 0.53727 0.58589 0.66925 0.91481 RFO step: Lambda=-3.54215739D-08. 1 2 0.00069176 0.00000062 0.00000059 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 D137 D138 D139 D140 D141 2.80742 2.63459 2.77557 2.67374 2.62185 2.88460 2.39664 2.63310 1.87480 2.66349 2.76947 2.65506 2.79227 2.90008 2.89799 2.92496 2.09448 2.88859 2.09687 2.67523 2.67654 2.09658 2.08151 2.78629 2.71333 2.71687 2.67639 2.66607 2.69121 2.76328 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-0.00020 -0.00015 -0.00005 -0.00022 -0.00019 -0.00011 -0.00008 -0.00017 -0.00005 -0.00007 0.00004 0.00036 0.00024 0.00033 0.00021 2.80731 2.63462 2.77563 2.67374 2.62185 2.88461 2.39657 2.63310 1.87479 2.66344 2.76948 2.65512 2.79233 2.90016 2.89798 2.92497 2.09448 2.88862 2.09687 2.67520 2.67656 2.09657 2.08150 2.78642 2.71331 2.71691 2.67638 2.66609 2.69120 2.76327 2.66266 2.87405 2.92199 2.90339 2.66324 2.06720 2.66292 2.07019 2.57530 2.06557 2.65777 2.06528 2.07081 2.70736 2.08859 2.08733 2.08577 2.08778 2.08388 2.08516 2.09235 2.07895 2.09183 2.08022 2.08197 2.09291 2.05159 2.02400 2.07361 1.91926 2.04229 2.05626 1.93429 1.94394 1.88391 1.95651 1.90566 1.83521 1.95052 1.84464 1.87406 1.94819 1.92438 1.91918 2.10511 2.11269 2.06496 1.96935 1.91278 1.83071 1.89840 1.93868 1.91286 2.06716 2.19037 2.02493 2.09665 2.15339 2.03177 2.13650 1.99916 2.14753 2.15879 2.01842 2.10574 2.05342 2.15880 2.06773 2.11928 2.04076 2.12084 1.92887 1.85812 1.81006 1.93874 1.96414 1.95678 2.12409 2.05756 2.10147 2.06073 2.09805 2.12417 2.08743 2.07495 2.12076 2.10097 2.06059 2.12143 2.10942 2.09663 2.07709 2.12594 2.03521 2.12108 2.16355 2.03804 2.08135 2.03152 2.16855 2.08003 1.92112 1.92564 1.93068 1.89719 1.88464 1.90373 1.92022 1.93076 1.92422 1.89705 1.89426 1.89661 1.94501 1.83489 1.94010 1.91727 1.90883 1.91664 1.82831 1.93849 1.92522 1.93382 1.91651 1.91978 -0.76320 -2.88581 1.34921 0.25274 -2.88815 0.70311 -1.41511 2.81581 -0.21263 2.95231 -0.36967 2.84386 0.58832 -1.51889 2.69722 3.12737 0.00907 0.02837 -3.08919 -1.09179 3.11523 1.04238 2.30874 -0.91816 -3.09219 1.10240 -1.03085 -1.27819 0.78350 2.92206 0.91280 2.97449 -1.17014 2.91896 -1.30253 0.83603 -0.31498 2.85821 -2.49890 0.67429 1.75795 -1.35205 2.58850 -0.59160 -1.51610 1.58698 0.55241 -2.62770 1.11455 -3.04228 -0.93553 -1.00956 1.11680 -3.05964 3.13210 -1.02473 1.08202 0.01789 3.13502 3.12873 -0.03733 3.12611 -0.00301 0.01541 -3.11371 -3.08828 0.11166 0.09491 -2.98834 0.09719 -3.04517 -3.09880 0.04203 -0.06994 3.04801 3.12800 -0.03725 3.13235 0.07864 -0.00854 -3.06224 -3.13859 -0.00680 0.02558 -3.12582 -3.09856 -0.03220 -0.04014 3.02622 -3.04246 0.11965 0.18770 -2.93338 3.10644 -0.04510 0.03685 -3.11469 -0.45371 2.73418 1.60473 -1.49057 -2.46815 0.71974 -3.10102 -1.00728 1.10080 1.08130 -3.10814 -1.00006 -1.13305 0.96069 3.06878 3.07665 -1.11029 0.98801 -1.12159 0.97466 3.07296 1.07902 -3.10792 -1.00962 -3.09878 0.01822 0.03004 -3.13615 3.11692 -0.01445 -0.00052 -3.13190 0.08813 -3.10203 -3.07471 0.01832 3.06962 0.00878 -0.06227 -3.12311 0.03441 3.08849 -3.08433 -0.03026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.004438 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.894642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 30 30 30 9 14 11 15 17 18 12 20 46 25 29 26 30 9 10 12 31 11 32 15 19 33 34 13 14 20 16 23 17 22 21 24 27 28 25 35 21 36 24 37 26 38 39 26 40 41 42 43 44 45 47 48 49 50 51 52 1.4856 1.3942 1.4688 1.4149 1.3874 1.5265 1.2682 1.3934 0.9921 1.4095 1.4655 1.405 1.4776 1.5347 1.5335 1.5478 1.1083 1.5286 1.1096 1.4157 1.4164 1.1095 1.1015 1.4744 1.4358 1.4377 1.4163 1.4108 1.4241 1.4623 1.409 1.5208 1.5463 1.5364 1.4093 1.0939 1.4091 1.0955 1.3628 1.0931 1.4064 1.0929 1.0958 1.4327 1.1052 1.1046 1.1037 1.1048 1.1027 1.1034 1.1072 1.1001 1.1069 1.1008 1.1017 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 9 11 17 20 25 26 9 9 9 10 10 12 1 1 1 8 8 11 8 8 15 2 2 2 9 9 33 4 4 8 12 12 14 1 1 13 2 2 10 14 14 17 3 3 16 3 3 3 24 24 27 10 10 25 5 5 13 17 17 20 16 16 24 15 15 26 18 18 22 6 6 19 7 7 23 18 18 18 40 40 41 18 18 18 43 43 44 6 6 6 47 47 48 7 7 7 50 50 51 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 15 18 46 29 30 10 12 31 12 31 31 8 11 32 11 32 32 15 19 19 9 33 34 33 34 34 8 13 13 14 20 20 13 16 16 10 23 23 17 22 22 16 21 21 24 27 28 27 28 28 25 35 35 13 21 21 20 36 36 24 37 37 26 38 38 22 39 39 19 26 26 23 25 25 40 41 42 41 42 42 43 44 45 44 45 45 47 48 49 48 49 49 50 51 52 51 52 52 117.5432 115.9683 118.805 109.9647 117.0171 117.8118 110.8252 111.3844 107.943 112.0948 109.1874 105.1475 111.756 105.6891 107.3691 111.6285 110.2626 109.9592 120.6132 121.0491 118.314 112.8407 109.5906 104.8933 108.7702 111.0767 109.5965 118.4369 125.4974 116.0245 120.1297 123.3782 116.4125 122.412 114.5447 123.0433 123.6918 115.6449 120.6496 117.6515 123.6913 118.4703 121.4265 116.9255 121.5158 110.5137 106.47 103.7033 111.0817 112.5417 112.1103 121.7006 117.8877 120.4078 118.0672 120.2129 121.7062 119.6003 118.8858 121.5114 120.3753 118.0656 121.5483 120.86 120.1296 119.0081 121.8057 116.6099 121.5296 123.9638 116.7694 119.2527 116.3947 124.2513 119.1776 110.0644 110.3315 110.622 108.7025 107.9833 109.0784 110.0204 110.6261 110.2441 108.697 108.5336 108.6675 111.4403 105.1307 111.1602 109.8532 109.3672 109.8147 104.7519 111.069 110.311 110.8002 109.8087 109.9912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 14 14 14 9 9 15 15 15 11 11 18 18 17 17 17 46 46 29 29 25 25 25 30 30 26 26 26 10 10 10 12 12 12 31 31 31 9 9 12 12 31 31 9 9 10 10 31 31 1 1 1 8 8 8 32 32 32 8 8 19 19 8 8 15 15 4 4 8 8 12 12 20 20 12 12 14 14 1 1 13 13 2 2 10 10 14 14 22 22 14 14 17 17 3 3 16 16 3 3 27 27 28 28 3 3 3 24 24 24 28 28 28 3 3 3 24 24 24 27 27 27 10 10 35 35 5 5 13 13 16 16 37 37 15 15 38 38 6 6 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 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 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 9 9 9 14 14 11 11 11 15 15 17 17 18 18 18 20 20 25 25 29 29 29 26 26 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 19 19 19 19 13 13 13 13 14 14 14 14 20 20 20 20 16 16 16 16 23 23 23 23 17 17 17 17 22 22 22 22 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 25 25 25 25 21 21 21 21 24 24 24 24 26 26 26 26 26 26 26 8 11 32 13 16 9 33 34 10 23 16 21 24 27 28 13 21 19 26 47 48 49 23 25 50 51 52 1 11 32 1 11 32 1 11 32 15 19 15 19 15 19 4 13 4 13 4 13 2 33 34 2 33 34 2 33 34 2 23 2 23 25 35 25 35 14 20 14 20 1 16 1 16 5 21 5 21 17 22 17 22 26 38 26 38 3 21 3 21 24 37 24 37 20 36 20 36 22 39 22 39 22 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 6 26 6 26 17 36 17 36 18 39 18 39 7 25 7 25 7 23 7 -43.7386 -165.3603 77.294 14.482 -165.4768 40.26 -81.1063 161.3108 -12.1557 169.1833 -21.1765 162.9427 33.7255 -87.0117 154.5584 179.1867 0.5124 1.5725 -177.0484 -62.4997 178.5434 59.7793 132.2852 -52.5956 -177.0466 63.2861 -58.9392 -73.239 44.8892 167.4236 52.2911 170.4193 -67.0463 167.2376 -74.6342 47.9002 -18.0434 163.76 -143.1738 38.6295 100.7306 -77.466 148.3431 -33.8608 -86.8349 90.9611 31.6789 -150.5251 63.8719 -174.2979 -53.5936 -57.832 63.9982 -175.2974 179.46 -58.7098 61.9946 1.0088 179.6057 179.2539 -2.1492 179.1218 -0.1662 0.8848 -178.4033 -176.9902 6.3703 5.3904 -171.2491 5.5973 -174.4473 -177.5358 2.4196 -4.0453 174.608 179.1998 -2.1469 179.4642 4.5167 -0.4944 -175.4419 -179.8208 -0.3772 1.4741 -179.0822 -177.5363 -1.8448 -2.318 173.3736 -174.3268 6.8549 10.7645 -168.0538 177.9866 -2.5783 2.1097 -178.4552 -26.0215 156.6328 91.9259 -85.4198 -141.4355 41.2188 -177.6874 -57.7278 63.0615 61.9408 -178.0995 -57.3103 -64.9351 55.0246 175.8139 176.2529 -63.6348 56.5858 -64.2919 55.8204 176.041 61.7937 -178.094 -57.8734 -177.5353 1.0534 1.7351 -179.6762 178.6034 -0.8165 -0.0216 -179.4414 5.0618 -177.7225 -176.1618 1.0539 175.8861 0.5062 -3.5637 -178.9436 1.9513 176.9436 -176.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2418999999997 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2516212 0.0907226 0.0870463 -18.77644 -18.73539 -9.98138 -9.98073 -9.97950 -9.97854 -9.97790 -9.97655 -9.95775 -9.95134 -9.94951 -9.94652 -9.94167 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0.08162 -0.13508 -0.04014 0.04322 -0.00069 -0.00324 0.01672 -0.00216 0.01703 -0.00921 -0.00657 -0.00197 -0.02796 0.00152 0.00051 0.00373 -0.00062 0.01927 0.03030 0.02704 -0.00800 -0.00452 -0.03630 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.4424 -0.8472 1.2111 3.7463 -154.2725 -172.9270 -157.6143 -12.3288 -0.3977 -12.1811 7.3321 -11.3224 3.9903 -12.3288 -0.3977 -12.1811 -54.3400 -70.0180 -37.7697 -50.1823 -31.8571 68.9093 23.1710 -14.5620 45.2919 -12.5127 -11513.8087 -2834.9701 -2306.3799 -202.2440 170.0708 206.8318 -148.2070 97.8158 -0.9893 -2337.6776 -2307.3953 -868.2679 19.9539 8.2063 69.1922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2418999999997 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267369 0.0927649 0.0893503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 321 322 324 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 129982 LenC2= 20588 LenP2D= 62451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.98D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 321 321 322 324 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1413.89496522792 -1414.05454609134 -0.159580863416 -1414.20193114171 -0.147385050378 -1411.05167646692 3.150254674789 -1414.01945377463 -2.967777307707 -1414.32829156553 -0.308837790902 -1414.35237371464 -0.024082149102 -1414.35558823645 -0.003214521812 -1414.35653651694 -0.000948280492 -1414.35658297615 -0.000046459209 -1414.35658623999 -0.000003263840 -1414.35682396752 -0.000237727536 -1414.35683670163 -0.000012734103 -1414.35683450502 0.000002196603 -1414.35683705179 -0.000002546763 -1414.35683712403 -0.000000072248 -1414.35683712502 -0.000000000989 -1414.35683712541 -0.000000000389 -1414.35683712534 0.000000000069 -1414.35683712546 -0.000000000115 -1414.35683713 20 1.409395997702e+03 -9.256845511527e+03 3.457763390402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35434627e+00 -3.33324017e-01 4.76497949e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 8 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 0.006214085 0.015162388 -0.002033779 -0.007414372 0.010382061 0.000371027 -0.016564473 0.003392755 0.010130393 0.035480926 -0.076454713 -0.001193905 0.005814507 -0.033305532 0.010928274 0.001935536 -0.009283292 0.002534811 0.005220573 0.005698721 0.004725964 0.002518430 -0.006188492 -0.014828805 -0.003534892 0.007856305 -0.012606110 0.001853463 0.002856116 0.003222965 -0.002281649 0.008814303 -0.013328094 -0.024840190 0.063672994 -0.011520068 -0.002224358 0.001328002 0.002165309 -0.011411344 -0.003730479 0.008951596 0.008800975 0.006043898 0.008822993 -0.001463875 -0.006226029 0.005310962 0.020879992 -0.009987698 -0.010691020 -0.004595268 -0.011149271 0.007970713 -0.003463134 -0.006025636 -0.002723807 -0.005583630 0.007567717 -0.000225377 0.001459229 0.007326783 -0.004381237 0.016995085 -0.001614091 -0.013265492 -0.004844807 -0.008948104 -0.003621625 -0.012371909 0.008753970 0.005214437 0.004667715 0.012413884 0.002448645 -0.009871344 0.004984123 -0.011354672 -0.000451093 0.006694136 0.009418671 -0.010834066 0.001136579 -0.003285177 0.009481753 0.004078321 0.006488530 0.009566738 0.011742649 0.007704199 -0.009755454 0.002223698 0.006081125 0.007936031 0.001459060 0.000851112 -0.002425720 -0.002674915 -0.004512198 -0.000342343 -0.009003848 -0.007083190 -0.000256189 0.000507337 0.000385017 -0.003336697 -0.004771585 0.004622111 -0.001539980 0.001969141 0.000282750 0.000633799 0.001163042 0.000433269 -0.001550129 0.005922498 -0.001258914 -0.003979932 0.006042797 -0.000157089 -0.003429503 -0.003866861 0.000116118 0.003920486 0.000907841 -0.001228171 -0.003527871 0.006257790 0.000461152 0.001963060 -0.000264981 -0.003972651 0.000350799 -0.001692249 0.004711792 0.001861538 0.004556055 -0.003001700 -0.007235280 -0.004581727 0.000948267 -0.000524985 -0.008767399 0.001202811 -0.000096069 -0.007255538 -0.005198739 0.005359273 -0.000903680 0.006085938 0.004289905 -0.001904794 0.003632202 0.002546656 -0.002314052 0.005248667 0.076454713 0.011201955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1414.38649139217 -1414.38648964417 0.000001747998 -1414.38649204240 -0.000002398225 -1414.38667161833 -0.000179575934 -1414.38667893041 -0.000007312079 -1414.38667640495 0.000002525458 -1414.38667934754 -0.000002942585 -1414.38667936386 -0.000000016318 -1414.38667936469 -0.000000000832 -1414.38667936495 -0.000000000258 -1414.38667936505 -0.000000000103 -1414.38667936501 0.000000000038 -1414.38667937 12 1.407781921631e+03 -9.196110317650e+03 3.428238673681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808850 -18.805809 -18.802079 -18.788132 -18.786714 -18.770181 -18.742322 -9.992354 -9.987565 -9.986241 -9.985320 -9.984885 -9.982523 -9.964650 -9.955688 -9.955223 -9.954574 -9.945309 -9.927329 -9.927126 -9.925197 -9.921801 -9.915413 -9.915081 -9.914790 -9.911404 -9.899705 -9.897622 -9.896799 -9.894062 -0.993688 -0.988696 -0.978683 -0.965239 -0.962988 -0.940186 -0.938013 -0.795269 -0.777133 -0.760817 -0.751640 -0.726352 -0.705852 -0.687949 -0.677064 -0.660479 -0.648555 -0.635434 -0.631724 -0.608428 -0.593861 -0.586502 -0.573925 -0.555071 -0.551026 -0.537402 -0.520943 -0.490407 -0.480494 -0.476178 -0.471936 -0.468561 -0.460603 -0.451239 -0.444119 -0.430759 -0.421836 -0.414469 -0.411912 -0.408015 -0.404336 -0.400423 -0.393318 -0.390773 -0.387872 -0.385966 -0.381529 -0.372049 -0.370518 -0.364919 -0.359070 -0.357545 -0.354220 -0.351750 -0.349534 -0.340559 -0.338799 -0.332060 -0.331824 -0.327086 -0.317960 -0.314773 -0.307344 -0.301225 -0.295818 -0.289493 -0.283109 -0.277106 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22.496320 22.521953 22.534158 22.534473 22.543603 22.565507 22.577837 22.597971 22.610778 22.620681 22.624824 22.636649 22.673240 22.698488 22.709941 22.718638 22.734376 22.742991 22.798280 22.814071 41.503320 41.554673 41.564305 41.566241 41.580404 41.590370 41.594789 29.115191 29.116201 29.115810 29.116561 29.116022 29.117294 29.116570 15.956035 15.953957 15.955278 15.954396 15.961344 15.958123 15.957375 15.955649 15.955032 15.956129 15.958264 15.954474 15.958570 15.952011 15.951637 15.954268 15.954047 15.952319 15.954788 15.952605 15.955604 15.955719 15.952949 2.447451 2.569860 2.491664 2.489575 2.537221 2.587745 2.621989 1.647310 1.627437 1.582631 1.654078 1.657984 1.714599 1.766717 1.689445 1.697936 1.621670 1.359439 1.673921 1.729535 1.720366 1.757599 1.645489 1.594394 1.540138 1.685059 1.692662 1.642953 1.457055 1.337395 1.544534 1.585503 1.656226 1.648497 1.578218 1.591497 1.255072 1.297910 1.430011 1.292067 1.314440 1.301687 1.526249 1.231984 1.239828 1.307513 1.289083 1.414288 1.419904 1.293043 1.442678 1.542879 1.166642 1.657883 2.160826 1.470219 1.594800 1.393380 1.451165 1.647114 1.548995 1.887541 1.961451 1.743577 1.855905 1.972098 1.916919 2.107782 2.018348 1.663008 1.942923 2.024897 1.851420 1.827224 1.979620 2.185861 1.699988 1.932729 2.019338 1.651245 1.530525 1.721290 1.821514 1.684318 1.854832 2.180310 1.992104 2.260367 2.233943 1.908256 1.340027 1.178445 1.833412 1.211675 1.571136 1.685493 1.330974 1.768006 1.316314 1.287534 1.596528 1.373773 1.539197 1.560373 1.571384 1.653322 1.564447 1.350951 1.686459 1.518362 1.237300 1.439297 1.359440 1.468228 1.569469 1.420144 1.623707 1.623824 1.492888 1.214721 1.620654 1.633668 1.753499 1.587744 1.774605 1.674290 2.182509 1.573941 1.716860 1.407139 1.644816 1.710246 1.372867 1.511229 1.550718 1.477166 1.808572 1.547598 1.728995 1.414275 1.471703 1.738688 1.455307 1.790866 1.718903 1.482324 1.822284 1.853790 1.972508 1.897116 1.782550 1.911291 1.583149 1.811365 1.852897 1.716918 1.852956 1.862495 2.295723 2.039664 1.996176 2.002711 2.123024 1.946122 2.039301 2.135237 2.313658 1.604698 2.169515 2.213168 2.180304 2.192739 2.161193 2.239088 1.934930 1.996541 1.915791 1.892852 1.966715 2.131001 1.674333 1.781450 1.910575 2.247444 1.887182 2.019732 1.871924 2.137808 1.867580 1.962512 2.008069 2.218545 1.995425 2.189909 2.714996 2.347027 2.516665 2.714745 2.893701 2.437135 2.486936 2.334822 2.334264 2.521363 2.457015 2.288318 2.535307 2.430194 2.421042 2.397705 2.316921 2.275876 2.574762 2.529532 2.484104 2.670859 2.594878 2.413164 2.640843 2.749936 2.736542 2.718996 2.854622 2.768608 2.614755 2.786561 2.659360 2.701108 2.767861 2.827441 2.723725 2.860415 3.012289 2.816521 2.915651 2.729326 2.901085 2.898117 2.846201 2.857159 2.802138 2.719735 2.597552 2.831121 2.691481 2.717359 2.760411 2.791727 2.787048 2.777285 2.718620 2.746493 2.815720 2.739981 2.769320 2.794906 2.883461 2.754087 2.991295 2.890175 2.986496 2.919912 2.855545 2.999835 3.059111 2.909594 2.919707 3.061858 3.014017 3.024775 3.009640 3.121578 2.985299 2.936466 2.991604 3.047684 3.025873 5.070549 5.309296 5.305765 5.371841 5.427747 5.460542 5.524513 57.409391 57.407012 57.407545 57.413262 57.390414 57.392695 57.406360 57.408671 57.410835 57.401415 57.393023 57.403059 57.405001 57.392236 57.391326 57.401959 57.389543 57.401347 57.402538 57.398731 57.395971 57.387249 57.386963 105.845984 105.842742 105.841329 105.842099 105.841318 105.840433 105.838554 1.407781921631D+03 PT33089.300S 2018-01-20T14:03:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13225 0.85937 0.93930 0.90749 1.13215 1.19000 1.14034 0.31625 0.35568 0.28296 1.13227 0.85937 0.94328 0.89603 1.20166 1.15986 1.09369 0.35115 0.34722 0.24402 1.13229 0.85934 0.94259 0.90867 1.11798 1.10183 1.23219 0.26198 0.31015 0.39691 1.13242 0.85920 0.97103 0.84840 1.21756 1.11458 1.07989 0.36128 0.21628 0.36188 1.13229 0.85940 0.95255 0.88694 1.22033 1.03597 1.21099 0.41915 0.24524 0.40991 1.13227 0.85940 0.93899 0.90127 1.22172 1.00747 1.22596 0.41915 0.17934 0.41201 1.13227 0.85939 0.94326 0.88998 1.15053 1.17227 1.13105 0.31269 0.36608 0.29102 1.17421 0.81394 0.71564 0.65593 0.88216 0.89013 0.90207 0.11075 0.05696 0.13128 1.17443 0.81397 0.74279 0.58604 0.78918 0.91301 0.85399 0.09799 0.04645 0.11498 1.17419 0.81391 0.73847 0.36773 0.86729 0.90358 0.87932 0.11629 -0.24023 0.01929 1.17437 0.81407 0.74587 0.62770 0.89941 0.90531 0.80118 0.16584 0.13114 0.10914 1.17447 0.81370 0.78196 0.32274 0.87454 0.87572 0.77419 0.06964 0.07564 0.13082 1.17410 0.81383 0.73475 0.44376 0.90317 0.89585 0.89615 0.06900 -0.12313 0.16537 1.17436 0.81358 0.77119 0.35668 0.88630 0.87123 0.80501 0.02623 0.08232 0.06369 1.17434 0.81380 0.76532 0.34031 0.84673 0.88540 0.84248 0.06746 0.03154 0.07660 1.17412 0.81392 0.73722 0.43258 0.89443 0.90704 0.88521 -0.05218 -0.04792 0.04803 1.17439 0.81369 0.77581 0.32188 0.79113 0.94467 0.82073 0.05718 0.01134 0.10991 1.17453 0.81380 0.75711 0.48277 0.86529 0.71099 0.92439 0.00620 0.01942 0.02704 1.17423 0.81391 0.73856 0.59305 0.85936 0.95321 0.85577 0.17436 0.21117 0.16863 1.17441 0.81376 0.77682 0.32575 0.89511 0.78886 0.86451 0.07888 -0.01478 0.07884 1.17415 0.81409 0.73073 0.56817 0.89645 0.90543 0.89526 0.18458 0.28629 0.24446 1.17433 0.81400 0.75132 0.51849 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0.26357 0.51492 0.24991 0.51602 0.25534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O 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 -0.255779 -0.228562 -0.263929 -0.162543 -0.372769 -0.297585 -0.248544 -0.333070 -0.132826 0.360146 -0.374027 0.106575 0.027129 0.149406 0.156008 0.207537 0.179280 0.218457 -0.542256 0.217850 -0.699611 -0.336420 -0.525771 -0.228250 0.219906 0.203950 -0.712745 -0.713921 -0.537411 -0.504297 0.260251 0.244601 0.209196 0.234945 0.290609 0.255267 0.274078 0.279853 0.244504 0.212790 0.241327 0.242459 0.212284 0.239742 0.241987 0.362168 0.232270 0.234612 0.229612 0.217721 0.235165 0.228632 0.00000 -18.77018 -18.74232 -9.99235 -9.98756 -9.98624 -9.98532 -9.98488 -9.98252 -9.96465 -9.95569 -9.95522 -9.95457 -9.94531 -9.92733 -9.92713 -9.92520 -9.92180 -9.91541 -9.91508 -9.91479 -9.91140 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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0.20502 0.20130 0.06237 0.50687 0.22611 0.51333 0.24166 0.51146 0.28176 0.51210 0.24834 0.51141 0.20096 0.50852 0.24311 0.51193 0.21738 0.50736 0.21773 0.51332 0.25238 0.50794 0.27350 0.50871 0.26129 0.50911 0.24877 0.50852 0.28501 0.50863 0.25137 0.50883 0.25749 0.48421 0.15551 0.51155 0.26131 0.51347 0.24780 0.51125 0.25772 0.51451 0.25809 0.50887 0.23113 0.51286 0.27775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O 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 -0.258572 -0.236207 -0.276997 -0.197808 -0.371690 -0.282279 -0.283911 -0.316827 -0.126983 0.358791 -0.365215 0.080217 0.100431 0.106092 0.166141 0.215509 0.187126 0.221416 -0.554023 0.186018 -0.666328 -0.325442 -0.522083 -0.223467 0.226430 0.219224 -0.689200 -0.710713 -0.537285 -0.521459 0.267018 0.245020 0.206780 0.239565 0.287634 0.248372 0.270684 0.274912 0.234301 0.218560 0.229999 0.242129 0.206464 0.240003 0.233686 0.360286 0.227139 0.238728 0.231025 0.227399 0.260003 0.209386 0.00000 -1.80142340e+00 -8.68208513e-02 6.53226579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5788 -0.2207 1.6603 4.8755 -169.9798 -172.6201 -152.8390 -11.9676 -1.4612 -9.2239 -4.8335 -7.4738 12.3073 -11.9676 -1.4612 -9.2239 -119.2291 -48.8063 -9.0104 -53.3088 -36.0886 71.4878 28.2046 10.5518 67.0885 -6.9526 -11686.3380 -3040.5727 -2570.4399 -420.3772 52.3119 132.9625 -260.1491 147.9256 -89.0902 -2193.6036 -2198.4829 -967.2122 -1.3704 59.5138 50.2570 0 -1414.3866794 4.335E-9 1.344E-5 -3.5935685,-5.5566121,9.1501807,-8.8976197,-1.0863515,-6.8577763 C01 [X(C23H22O7)] -1.8014234 -0.0868209 0.6532266 @ 0.000018450 -0.000008054 -0.000012485 -0.000010702 0.000000692 0.000027281 -0.000007608 -0.000002774 0.000003329 -0.000011031 0.000037011 -0.000000540 -0.000009539 -0.000003695 0.000013829 -0.000026119 0.000013830 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-0.000000837 0.000000036 0.000003904 0.000000619 0.000003516 0.000006258 -0.000004775 0.000000397 -0.000001542 -0.000003072 -0.000004552 0.000000480 -0.000002354 -0.000004369 0.000000797 0.000001835 -0.000000356 0.000001627 0.000000586 0.000003839 0.000003523 0.000000978 0.000011483 0.000002004 -0.000004567 0.000003289 0.000008489 -0.000004367 0.000000250 -0.000010828 0.000005534 -0.000003916 -0.000004657 -0.000000390 -0.000007811 -0.000006671 -0.000001240 -0.000000904 0.000004959 0.000000289 -0.000007159 -0.000003311 -0.000002668 0.000003914 0.000002328 -0.000004122 -0.000000399 -0.000000911 0.000001670 -0.000002272 -0.000005796 -0.000002735 0.000005521 -0.000003714 -0.000010317 0.000000369 -0.000003183 0.000003505 0.000008975 388.2418999999997 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000243723 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 388.2418999999997 0 1 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17105.inp" -scrdir="/scratch/" chk=000243723-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 000243723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 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 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000055 0.087222 0.022178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.593695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2945.7030949427 344 808 344 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C23H22O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2418999999997 AuxInfo=1/0/N:27,28,29,30,22,24,19,21,23,11,16,10,20,15,17,25,26,9,8,13,12,14,18,5,4,6,7,2,1,3/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,25.1/rA:52OOOO1OOOCCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s8;s2s9;s4s8;s12;s1s13;s2s10;s14;s3s16;s3;s10;s5s13;s17s20;s16;s15;s18s22;s6s19;s7s23s25;s18;s18;s6;s7;s8;s9;s11;s11;s19;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;s5;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267369 0.0927649 0.0893503 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= 25200 NPrTT= 129982 LenC2= 20588 LenP2D= 62451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.98D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 321 321 322 322 324 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1413.94443019949 -1414.09034461628 -0.145914416796 -1414.18691933191 -0.096574715625 -1411.16798231360 3.018937018313 -1414.01560407626 -2.847621762669 -1414.32762688696 -0.312022810698 -1414.38014939818 -0.052522511212 -1414.38528437720 -0.005134979025 -1414.38665274315 -0.001368365954 -1414.38675103108 -0.000098287930 -1414.38675742098 -0.000006389895 -1414.38666172909 0.000095691895 -1414.38667265044 -0.000010921360 -1414.38666705050 0.000005599949 -1414.38667366518 -0.000006614680 -1414.38667390899 -0.000000243810 -1414.38667391386 -0.000000004871 -1414.38667391472 -0.000000000859 -1414.38667391486 -0.000000000141 -1414.38667391497 -0.000000000115 -1414.38667391493 0.000000000037 -1414.38667391 21 1.407781863824e+03 -9.196110448091e+03 3.428238815409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 690000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 7.31D+02 1.32D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 2.84D+02 2.14D+00. 156 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 9.24D-01 6.69D-02. 156 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 6.38D-04 1.52D-03. 115 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.16D-07 2.00D-05. 18 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.59D-11 2.26D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.84D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 760 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.285 34.875 281.072 2.241 -14.784 251.015 581.639 117.320 605.726 13.478 -59.290 469.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12185.300S 2018-01-20T14:54:28.000+01:00 -18.80885 -18.80581 -18.80208 -18.78814 -18.78671 -18.77018 -18.74232 -9.99236 -9.98756 -9.98625 -9.98533 -9.98488 -9.98252 -9.96465 -9.95569 -9.95521 -9.95457 -9.94531 -9.92733 -9.92713 -9.92520 -9.92181 -9.91542 -9.91507 -9.91479 -9.91141 -9.89970 -9.89762 -9.89680 -9.89406 -0.99369 -0.98870 -0.97869 -0.96524 -0.96298 -0.94018 -0.93802 -0.79528 -0.77713 -0.76082 -0.75164 -0.72635 -0.70585 -0.68795 -0.67706 -0.66048 -0.64855 -0.63543 -0.63172 -0.60843 -0.59386 -0.58650 -0.57393 -0.55507 -0.55102 -0.53740 -0.52094 -0.49041 -0.48050 -0.47618 -0.47194 -0.46856 -0.46060 -0.45124 -0.44412 -0.43076 -0.42184 -0.41447 -0.41191 -0.40802 -0.40434 -0.40042 -0.39332 -0.39077 -0.38787 -0.38596 -0.38153 -0.37205 -0.37052 -0.36492 -0.35907 -0.35755 -0.35422 -0.35175 -0.34953 -0.34056 -0.33880 -0.33206 -0.33182 -0.32709 -0.31796 -0.31477 -0.30734 -0.30122 -0.29582 -0.28949 -0.28311 -0.27710 -0.27211 -0.26491 -0.24305 -0.23787 -0.23310 -0.20672 -0.19648 -0.18877 -0.18722 -0.16757 -0.08777 -0.06462 -0.03075 -0.02064 -0.01067 0.02226 0.02410 0.02952 0.03691 0.04051 0.05729 0.06859 0.07715 0.08663 0.09116 0.09617 0.10334 0.10824 0.11092 0.11143 0.11914 0.12647 0.13158 0.13223 0.13677 0.13885 0.14906 0.15193 0.15658 0.15888 0.15988 0.16504 0.16784 0.16953 0.17136 0.17605 0.17917 0.18254 0.18348 0.18503 0.18919 0.19451 0.19534 0.20114 0.20716 0.21159 0.21409 0.21729 0.21924 0.22190 0.22335 0.23139 0.23544 0.24267 0.24799 0.25238 0.25575 0.26570 0.27128 0.27455 0.27826 0.28286 0.28834 0.29635 0.29777 0.30545 0.30624 0.31274 0.31419 0.31626 0.31883 0.32818 0.33237 0.33615 0.33669 0.34698 0.34881 0.35438 0.35749 0.36265 0.36681 0.36916 0.37414 0.38004 0.38262 0.38600 0.39179 0.39401 0.40236 0.40682 0.41126 0.41278 0.41514 0.41927 0.42157 0.42368 0.43280 0.43317 0.43848 0.44992 0.45360 0.45578 0.46246 0.46922 0.47526 0.48528 0.49532 0.51116 0.51485 0.52209 0.52779 0.54148 0.55124 0.55521 0.57112 0.58194 0.58494 0.58861 0.59853 0.60155 0.60943 0.61198 0.62551 0.63783 0.64781 0.65945 0.67168 0.67913 0.70432 0.70734 0.71269 0.72858 0.74757 0.75260 0.77742 0.78146 0.80008 0.80727 0.81086 0.82873 0.83068 0.84409 0.85709 0.86140 0.86602 0.87066 0.87505 0.88078 0.89101 0.90226 0.91285 0.92194 0.93586 0.93994 0.95298 0.95935 0.97198 0.98253 0.99436 0.99710 1.01108 1.01717 1.02581 1.03515 1.04919 1.05374 1.05899 1.06819 1.07756 1.07939 1.08859 1.10031 1.11029 1.11168 1.11655 1.11972 1.12385 1.13024 1.13397 1.14564 1.16011 1.16091 1.18276 1.19337 1.20246 1.21254 1.22890 1.23652 1.25292 1.25452 1.26745 1.28135 1.30750 1.31450 1.36627 1.39595 1.42912 1.46457 1.48675 1.70728 1.74189 1.75791 1.78753 1.80374 1.84577 1.88210 22.27025 22.35552 22.47847 22.49632 22.52195 22.53416 22.53447 22.54360 22.56551 22.57784 22.59797 22.61078 22.62069 22.62482 22.63665 22.67324 22.69849 22.70994 22.71864 22.73438 22.74299 22.79828 22.81408 41.50332 41.55468 41.56430 41.56624 41.58040 41.59037 41.59479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O 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 -0.258702 -0.236273 -0.276999 -0.197822 -0.371655 -0.282212 -0.283938 -0.317141 -0.127050 0.358846 -0.365228 0.080333 0.100351 0.106335 0.166349 0.215318 0.187053 0.221363 -0.554027 0.185942 -0.666154 -0.325399 -0.522217 -0.223442 0.226242 0.219518 -0.689130 -0.710702 -0.537317 -0.521504 0.267109 0.245031 0.206772 0.239582 0.287646 0.248350 0.270732 0.274916 0.234305 0.218547 0.229990 0.242136 0.206451 0.239990 0.233682 0.360284 0.227164 0.238724 0.231035 0.227407 0.260018 0.209389 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 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 C C C -0.258702 -0.236273 -0.276999 -0.197822 -0.011371 -0.282212 -0.283938 -0.050032 0.117981 0.358846 0.081126 0.080333 0.100351 0.106335 0.166349 0.215318 0.187053 0.221363 -0.266381 0.185942 -0.417804 -0.054667 -0.247301 0.010863 0.226242 0.219518 0.001543 -0.030578 0.159606 0.175310 0.00000 -1.80838991e+00 -7.12116236e-02 -6.35942164e-01 3.40284597e+02 3.48748508e+01 2.81072220e+02 2.24124264e+00 -1.47838064e+01 2.51015284e+02 -5.9388 -1.9203 -0.0007 -0.0006 0.0007 12.4224 13.3198 27.1040 35.1762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1753 27.1026 35.1318 42.0578 61.9152 76.9999 81.2610 91.2846 106.0669 124.0589 146.5651 160.7607 175.1438 189.4266 191.5272 198.6324 208.3490 227.4250 235.5310 248.1065 251.0277 263.8537 279.4960 286.3980 298.3393 307.1721 324.8359 327.7020 347.9625 359.8143 388.4973 406.6921 418.0475 419.6322 429.7996 434.8381 435.2569 467.4907 477.9879 491.1748 529.1273 549.7620 557.2544 593.2410 602.6143 604.8389 617.6730 634.7332 649.0899 654.3184 689.0581 707.3739 720.4196 724.9951 733.0578 757.2445 775.6606 787.6319 794.1200 816.8296 831.1205 862.7714 870.8118 876.5344 883.9571 892.3227 905.0035 919.2848 942.6665 951.2679 963.1034 973.1677 985.8048 996.4520 1012.2654 1050.0801 1060.9229 1092.7008 1105.5383 1110.9778 1112.3394 1115.7320 1134.1336 1150.8863 1159.9939 1161.9340 1167.9320 1173.4198 1179.6669 1211.1718 1218.5533 1220.9678 1242.5644 1251.3600 1252.5841 1260.1936 1281.1717 1294.8252 1309.0812 1318.9641 1342.0922 1366.7701 1372.8474 1375.6840 1384.8319 1389.7721 1393.2160 1395.8446 1424.0399 1429.2735 1444.5115 1450.8712 1453.7323 1454.8564 1458.5491 1465.4862 1467.9729 1474.7867 1479.5269 1481.6705 1484.3690 1499.2416 1563.5772 1576.4979 1588.4624 1608.2398 1623.8828 1645.2112 2963.6090 2973.5066 2977.0081 2984.3260 2985.1062 2995.4082 2998.8483 3052.3302 3082.3676 3085.1472 3094.5333 3094.9347 3096.1059 3106.5022 3122.7985 3125.6100 3135.1402 3145.0710 3159.8404 3174.7051 3179.8499 3538.1976 5.3142 4.8964 4.1775 3.8053 2.8526 3.6877 4.0657 4.4420 5.0480 4.1690 1.9692 3.5960 2.9442 1.0664 3.9850 4.3616 3.6864 3.6019 1.2880 2.2301 2.4612 2.5495 3.4157 3.4091 3.5513 3.8011 4.4723 4.7521 4.7822 3.2869 4.2142 3.7111 2.8372 5.2527 8.2062 5.8224 1.6059 4.9645 3.5434 5.1851 6.0947 3.7617 5.9058 5.1453 4.8531 5.7605 5.8769 6.2138 6.3213 7.0014 4.0572 5.2106 5.4251 3.5277 2.7137 4.0065 3.4608 4.5002 2.7098 2.8741 4.0438 2.0755 2.5055 2.0999 2.8308 2.4397 5.0632 1.5644 1.9744 2.4162 3.6508 1.2952 5.6867 1.3098 5.2950 3.7150 4.5773 2.2768 1.5540 1.2419 1.2630 3.3769 3.2121 1.5762 1.4618 1.8314 1.5083 1.9602 3.1757 1.3868 2.4980 1.7254 1.2645 2.1419 1.3757 1.4849 3.8911 3.3478 2.3829 1.7782 3.7149 1.7618 1.4902 1.4936 4.9922 3.0400 1.6373 3.0726 3.8988 1.2438 1.2508 1.0516 1.1214 1.0858 1.0498 1.0509 1.0960 1.1517 1.5291 1.0550 1.8390 2.6164 9.2713 9.9525 8.6156 8.9347 7.1727 7.7944 1.0324 1.0349 1.0701 1.0821 1.0347 1.0355 1.0829 1.1040 1.0967 1.0996 1.0970 1.1011 1.0995 1.1009 1.1002 1.1046 1.0878 1.0919 1.0900 1.0973 1.0920 1.0657 0.0005 0.0021 0.0030 0.0040 0.0064 0.0129 0.0158 0.0218 0.0335 0.0378 0.0249 0.0548 0.0532 0.0225 0.0861 0.1014 0.0943 0.1098 0.0421 0.0809 0.0914 0.1046 0.1572 0.1648 0.1862 0.2113 0.2780 0.3007 0.3411 0.2507 0.3748 0.3617 0.2921 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3.4841 3.0810 8.2120 5.4799 2.8785 8.7896 2.7296 48.2386 1.9065 9.8509 15.0868 60.7232 7.7630 3.6286 18.1018 20.3211 2.0265 1.7864 4.0570 2.2757 13.2199 7.1013 34.4787 9.2707 5.4711 27.4774 9.2291 1.9577 11.8694 4.7876 1.9836 31.4532 16.8504 18.2093 12.6332 19.3594 2.8598 17.5695 72.7954 1.3767 24.9364 20.0663 2.9294 1.7271 10.5431 20.3773 2.7431 81.5790 0.6218 80.7456 47.8261 125.2626 59.1350 92.6737 13.2056 0.6691 174.5458 331.0624 40.4195 45.0774 114.7316 22.3584 21.3196 28.9497 56.3831 31.4016 8.5816 31.5806 43.7329 9.1573 37.0801 67.8535 7.6413 70.6243 110.1012 83.4870 49.0370 56.5492 54.1030 19.6421 21.0725 25.4683 29.8521 39.7578 11.6328 8.4025 4.8099 11.1213 23.8867 2.3480 18.5313 7.8882 126.8477 2.7797 29.8013 18.3137 213.4342 366.7442 4.5270 187.2270 394.7197 27.1357 113.0938 52.6653 85.9662 16.2553 19.9284 14.5055 26.3803 93.1388 40.7155 41.7789 7.2096 17.0602 23.1157 24.7988 27.2524 27.8534 19.3083 3.4580 4.2767 3.1605 9.8792 0.4296 35.9029 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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