Gaussian 09 GINC-KIMIK2028 CBGUSER 000108350 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25871.inp" -scrdir="/scratch/" chk=000108350.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108350 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 5 6 19 4 20 21 4 7 9 22 23 24 7 11 8 25 26 12 10 27 28 29 30 31 13 32 33 14 34 15 35 16 36 37 15 38 39 17 40 41 18 42 43 44 45 46 1.5382 1.5233 1.5353 1.0992 1.5212 1.0973 1.0907 1.5332 1.5169 1.5338 1.0987 1.0965 1.0982 1.4116 1.4077 1.5238 1.0956 1.0979 1.408 1.5305 1.0923 1.0954 1.0958 1.0953 1.0951 1.5302 1.0967 1.0969 1.3957 1.0864 1.3924 1.0877 1.5314 1.0971 1.0973 1.3884 1.0861 1.0857 1.5292 1.0972 1.0971 1.5212 1.0961 1.096 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 1 4 4 20 4 4 4 7 7 9 2 2 2 3 3 23 1 1 7 1 1 1 8 8 25 3 3 5 6 6 6 10 10 27 3 3 3 29 29 30 8 8 8 13 13 32 5 5 14 7 7 15 10 10 10 16 16 36 11 11 15 12 12 14 13 13 13 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 19 6 19 19 4 20 21 20 21 21 7 9 22 9 22 22 3 23 24 23 24 24 7 11 11 8 25 26 25 26 26 5 12 12 10 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 34 15 35 35 16 36 37 36 37 37 15 38 38 14 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 113.2701 108.2796 107.4264 113.564 106.0187 107.9685 111.2117 109.0684 113.8256 109.2404 107.3403 105.952 111.7816 111.6685 106.6385 110.6198 108.2266 107.6785 111.1637 110.0936 108.9998 110.4315 109.5282 106.5016 121.6623 119.8486 118.3609 111.032 111.2529 109.2434 110.0945 109.3657 105.6971 122.1298 118.3009 119.5689 110.8751 112.0144 111.2231 106.7927 108.5568 107.1744 111.0181 112.0775 110.8249 107.104 107.4147 108.1992 111.2095 109.8741 109.5875 109.4872 109.3836 107.211 121.358 120.8846 117.7514 121.0118 120.1481 118.8392 113.4447 109.3879 109.1613 109.1555 108.7347 106.7371 119.986 119.9456 120.0663 119.682 120.1131 120.2021 113.4371 109.0375 108.9561 109.0546 109.4142 106.7225 111.3748 109.76 109.7959 109.2615 109.2887 107.2664 111.0092 110.9989 110.2341 108.3282 108.0818 108.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 19 19 19 2 2 6 6 19 19 2 2 2 5 5 5 19 19 19 1 1 1 20 20 20 21 21 21 7 7 7 9 9 9 22 22 22 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 1 1 11 11 1 1 7 7 1 1 1 25 25 25 26 26 26 3 3 5 5 6 6 6 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 5 5 34 34 7 7 35 35 10 10 10 36 36 36 37 37 37 11 11 38 38 13 13 13 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 20 21 4 20 21 4 20 21 7 11 7 11 7 11 8 25 26 8 25 26 8 25 26 3 23 24 3 23 24 3 23 24 2 23 24 2 23 24 2 23 24 5 12 5 12 5 12 29 30 31 29 30 31 29 30 31 3 12 3 12 14 34 14 34 10 27 28 10 27 28 10 27 28 15 35 15 35 13 32 33 13 32 33 13 32 33 16 36 37 16 36 37 16 36 37 15 38 15 38 14 39 14 39 17 40 41 17 40 41 17 40 41 12 39 12 39 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 46 -43.0078 -163.549 78.383 -169.9032 69.5556 -48.5123 73.7245 -46.8167 -164.8846 13.809 -170.3753 137.8683 -46.316 -103.7483 72.0675 65.17 -171.8394 -55.5281 -61.5552 61.4354 177.7466 -178.8092 -55.8186 60.4926 62.1954 -175.1057 -58.6287 -177.3648 -54.6659 61.8111 -62.9128 59.786 176.263 -49.3535 -171.8572 71.1592 75.1769 -47.3268 -164.3104 -167.4502 70.0461 -46.9374 20.0536 -160.1835 -105.0599 74.7029 137.1972 -43.0399 171.9985 -68.2763 52.7123 -62.824 56.9013 177.8898 55.2542 174.9794 -64.032 -2.4096 177.8304 -178.2855 1.9545 -177.996 1.0973 -2.043 177.0503 178.7692 -62.0402 57.8731 55.1137 174.3043 -65.7824 -60.605 58.5856 178.4989 179.4934 -0.159 -0.7375 179.6101 178.4466 -60.1692 57.3849 56.1617 177.5459 -64.9001 -59.0939 62.2904 179.8444 -177.0573 60.8171 -55.6371 61.3326 -60.7929 -177.2472 -55.8761 -178.0016 65.5442 0.8648 -179.6566 -178.2559 1.2227 -0.4722 -179.8726 179.1847 -0.2157 176.9694 55.2338 -60.8929 -60.776 177.4884 61.3617 55.3105 -66.4251 177.4482 0.4158 179.8157 -179.0622 0.3377 179.4845 58.3525 -59.3251 -58.7894 -179.9214 62.401 57.6018 -63.5302 178.7922 -60.2748 60.2711 179.9958 61.1479 -178.3062 -58.5815 178.2392 -61.2149 58.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11836 LenP2D= 37389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00285 0.00347 0.00361 0.00365 0.00380 0.00428 0.00486 0.00557 0.00693 0.01054 0.01237 0.01501 0.02049 0.02072 0.02084 0.02185 0.02190 0.02217 0.02829 0.03002 0.03449 0.03450 0.03451 0.03527 0.03538 0.03831 0.03957 0.04579 0.04643 0.04737 0.04806 0.04809 0.04831 0.04847 0.04872 0.04957 0.05094 0.05473 0.05515 0.05538 0.05611 0.05740 0.05932 0.06277 0.07705 0.08092 0.08161 0.08248 0.08457 0.08467 0.08478 0.08524 0.08935 0.10751 0.12207 0.12282 0.12299 0.12306 0.12346 0.12669 0.14104 0.15587 0.15971 0.15999 0.16000 0.16000 0.16002 0.16004 0.16006 0.16027 0.16071 0.16594 0.16866 0.20307 0.21367 0.21844 0.21904 0.21927 0.22002 0.22082 0.22443 0.22579 0.23797 0.24449 0.27536 0.28559 0.28754 0.29051 0.29284 0.29337 0.29385 0.29493 0.29675 0.29899 0.30258 0.30401 0.32234 0.33737 0.33822 0.33869 0.33956 0.33974 0.33986 0.33997 0.34004 0.34014 0.34041 0.34087 0.34104 0.34123 0.34135 0.34178 0.34213 0.34248 0.34272 0.34278 0.34283 0.34294 0.34445 0.34605 0.35060 0.35110 0.35275 0.35284 0.35418 0.39746 0.41190 0.44236 0.45681 0.46923 0.47382 RFO step: Lambda=-2.21206555D-08. 1 2 3 0.00146555 0.00000147 0.00000000 0.00000071 0.00000034 0.00000034 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 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 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 2.92716 2.90983 2.94575 2.10565 2.91273 2.09265 2.09110 2.92726 2.89724 2.93961 2.09720 2.09263 2.09600 2.69682 2.68624 2.92168 2.09516 2.09819 2.68290 2.92053 2.09536 2.09383 2.08786 2.08824 2.09080 2.92028 2.09891 2.09908 2.66366 2.07116 2.66259 2.07513 2.92018 2.09797 2.09844 2.67241 2.07120 2.07089 2.92095 2.09854 2.09840 2.91786 2.09641 2.09658 2.09099 2.09106 2.08956 1.95899 1.94235 1.85614 1.99326 1.85136 1.85038 1.94307 1.89910 1.92135 1.92695 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2.09261 2.09597 2.69688 2.68617 2.92168 2.09516 2.09821 2.68285 2.92057 2.09538 2.09384 2.08786 2.08823 2.09079 2.92028 2.09891 2.09906 2.66369 2.07117 2.66261 2.07514 2.92015 2.09797 2.09843 2.67237 2.07120 2.07088 2.92098 2.09853 2.09841 2.91788 2.09642 2.09659 2.09100 2.09107 2.08955 1.95886 1.94237 1.85621 1.99336 1.85134 1.85034 1.94295 1.89914 1.92123 1.92701 1.91110 1.86063 1.94131 1.95096 1.88825 1.93673 1.87778 1.86499 1.93712 1.93026 1.90263 1.91252 1.91066 1.86931 2.12700 2.08990 2.06473 2.02186 1.91525 1.87618 1.89661 1.90311 1.84244 2.13769 2.06420 2.08129 1.96302 1.92021 1.91192 1.89937 1.90869 1.85761 1.93773 1.94326 1.93004 1.87387 1.88770 1.88906 1.97912 1.90621 1.90894 1.90602 1.90662 1.85266 2.12886 2.08183 2.07249 2.12609 2.07129 2.08574 1.97844 1.90683 1.90724 1.90759 1.90642 1.85315 2.08686 2.09564 2.10068 2.07851 2.10104 2.10360 1.97932 1.90788 1.90777 1.90575 1.90570 1.85318 1.97343 1.90511 1.90528 1.91154 1.91110 1.85351 1.93736 1.93707 1.94646 1.87787 1.88111 1.88118 -0.78512 -2.91271 1.33740 -3.04366 1.11194 -0.92113 1.23203 -0.89556 -2.92863 0.27360 -2.92885 2.50538 -0.69707 -1.74650 1.33424 1.20383 -2.92427 -0.92885 -1.03635 1.11874 3.11417 -3.06823 -0.91314 1.08228 1.10995 -3.04667 -0.99585 -3.06189 -0.93533 1.11549 -1.01846 1.10811 -3.12426 -0.85478 -2.99167 1.24627 1.32084 -0.81606 -2.86130 -2.91358 1.23271 -0.81253 0.34565 -2.79999 -1.83795 1.29960 2.41077 -0.73487 3.12995 -1.06639 1.03446 -0.97507 1.11177 -3.07056 1.06725 -3.12910 -1.02824 -0.05715 3.08853 -3.13873 0.00694 -3.09217 0.04569 -0.00927 3.12859 3.11121 -1.05153 0.98474 0.94641 3.06685 -1.18007 -1.05365 1.06679 3.10306 -3.13843 0.01493 -0.00075 -3.13057 3.12763 -1.02566 0.99498 0.99535 3.12524 -1.13730 -1.02724 1.10265 3.12329 3.13767 1.00578 -1.01484 1.00768 -1.12421 3.13835 -1.01157 3.13973 1.11911 0.00517 3.14120 -3.13271 0.00332 -0.00346 -3.13592 3.12627 -0.00619 3.13838 1.00750 -1.01405 -1.01334 3.13896 1.11742 1.00725 -1.12364 3.13801 0.00129 3.13373 -3.13472 -0.00228 -3.14138 1.00949 -1.00952 -1.00931 3.14156 1.12255 1.00990 -1.12242 -3.14143 -1.04487 1.04266 3.14043 1.08384 -3.11181 -1.01404 3.10971 -1.08594 1.01183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006798 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.654178e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 2 5 6 19 4 20 21 4 7 9 22 23 24 7 11 8 25 26 12 10 27 28 29 30 31 13 32 33 14 34 15 35 16 36 37 15 38 39 17 40 41 18 42 43 44 45 46 1.549 1.5398 1.5588 1.1143 1.5414 1.1074 1.1066 1.549 1.5332 1.5556 1.1098 1.1074 1.1092 1.4271 1.4215 1.5461 1.1087 1.1103 1.4197 1.5455 1.1088 1.108 1.1048 1.1051 1.1064 1.5453 1.1107 1.1108 1.4095 1.096 1.409 1.0981 1.5453 1.1102 1.1104 1.4142 1.096 1.0959 1.5457 1.1105 1.1104 1.5441 1.1094 1.1095 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 1 4 4 20 4 4 4 7 7 9 2 2 2 3 3 23 1 1 7 1 1 1 8 8 25 3 3 5 6 6 6 10 10 27 3 3 3 29 29 30 8 8 8 13 13 32 5 5 14 7 7 15 10 10 10 16 16 36 11 11 15 12 12 14 13 13 13 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 19 6 19 19 4 20 21 20 21 21 7 9 22 9 22 22 3 23 24 23 24 24 7 11 11 8 25 26 25 26 26 5 12 12 10 27 28 27 28 28 29 30 31 30 31 31 13 32 33 32 33 33 14 34 34 15 35 35 16 36 37 36 37 37 15 38 38 14 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 112.2417 111.2885 106.3491 114.2055 106.0752 106.0191 111.3295 108.8105 110.0855 110.4058 109.4934 106.6027 111.2232 111.7808 108.1862 110.9693 107.5942 106.8574 110.9894 110.5917 109.0218 109.5789 109.4719 107.0991 121.8748 119.7354 118.3016 115.8488 109.7348 107.4981 108.6619 109.0389 105.5665 122.4765 118.2733 119.2498 112.4736 110.0245 109.5421 108.8255 109.3603 106.4293 111.0228 111.3441 110.5824 107.3662 108.1568 108.2324 113.3988 109.2219 109.3752 109.2044 109.2377 106.1469 121.9727 119.2787 118.7483 121.814 118.6781 119.5045 113.3553 109.2572 109.2763 109.2962 109.2289 106.1759 119.5679 120.074 120.3573 119.092 120.3805 120.5254 113.4108 109.3122 109.3053 109.1906 109.1889 106.1789 113.0699 109.1563 109.1647 109.5219 109.4976 106.1978 111.0046 110.9868 111.5244 107.5937 107.7778 107.7817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 19 19 19 2 2 6 6 19 19 2 2 2 5 5 5 19 19 19 1 1 1 20 20 20 21 21 21 7 7 7 9 9 9 22 22 22 4 4 9 9 22 22 4 4 4 7 7 7 22 22 22 1 1 11 11 1 1 7 7 1 1 1 25 25 25 26 26 26 3 3 5 5 6 6 6 27 27 27 28 28 28 8 8 8 32 32 32 33 33 33 5 5 34 34 7 7 35 35 10 10 10 36 36 36 37 37 37 11 11 38 38 13 13 13 40 40 40 41 41 41 16 16 16 42 42 42 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 20 21 4 20 21 4 20 21 7 11 7 11 7 11 8 25 26 8 25 26 8 25 26 3 23 24 3 23 24 3 23 24 2 23 24 2 23 24 2 23 24 5 12 5 12 5 12 29 30 31 29 30 31 29 30 31 3 12 3 12 14 34 14 34 10 27 28 10 27 28 10 27 28 15 35 15 35 13 32 33 13 32 33 13 32 33 16 36 37 16 36 37 16 36 37 15 38 15 38 14 39 14 39 17 40 41 17 40 41 17 40 41 12 39 12 39 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 -44.9293 -166.829 76.6862 -174.331 63.7693 -52.7155 70.6479 -51.2518 -167.7366 15.6197 -167.853 143.4911 -39.9815 -100.1233 76.404 69.0229 -167.5044 -53.1719 -59.3337 64.1391 178.4715 -175.7517 -52.279 62.0535 63.5839 -174.5755 -57.0747 -175.4462 -53.6056 63.8952 -58.3754 63.4652 -179.034 -49.0069 -171.4371 71.3852 75.6453 -46.7849 -163.9627 -166.9693 70.6005 -46.5772 19.8345 -160.4007 -105.2733 74.4916 138.1542 -42.081 179.3524 -61.0773 59.2912 -55.8541 63.7163 -175.9152 61.1708 -179.2589 -58.8904 -3.2608 176.9766 -179.836 0.4014 -177.1821 2.6036 -0.5314 179.2544 178.3541 -60.1497 56.5166 54.3223 175.8185 -67.5153 -60.272 61.2242 177.8905 -179.8203 0.8552 -0.0477 -179.3722 179.1817 -58.7826 56.9911 57.0045 179.0403 -65.1861 -58.8776 63.1582 178.9318 179.7503 57.6005 -58.1725 57.7048 -64.445 179.7821 -57.9827 179.8675 64.0945 0.2935 179.9784 -179.4933 0.1915 -0.196 -179.6701 179.123 -0.3511 179.8132 57.7213 -58.102 -58.0587 179.8493 64.026 57.7096 -64.3824 179.7943 0.0754 179.5488 -179.6085 -0.1352 -179.9727 57.8555 -57.8258 -57.8131 180.015 64.3338 57.8779 -64.294 -179.9753 -59.8689 59.7395 179.9318 62.0981 -178.2934 -58.1012 178.1707 -62.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.538171 0.000000 3.018495 2.519673 0.000000 2.524509 1.521182 1.533199 0.000000 1.523269 2.556880 2.563502 2.881830 0.000000 1.535254 2.490854 4.321098 3.848660 2.558745 0.000000 2.563299 2.896701 1.516939 2.525441 1.411636 3.770244 0.000000 2.521505 2.998068 4.457402 4.300235 3.053271 1.523758 3.969103 0.000000 3.905084 3.166250 1.533751 2.537645 3.502201 4.862621 2.508425 4.512173 0.000000 3.880790 4.387917 5.981524 5.774356 4.451807 2.515170 5.446934 1.530451 5.928335 0.000000 2.537019 3.860990 3.834214 4.271169 1.407702 3.024878 2.421206 3.502510 4.684646 4.601530 0.000000 3.846897 4.301077 2.511688 3.803382 2.436513 4.914285 1.407950 4.971806 3.175185 6.345751 2.775462 0.000000 5.046999 5.324961 6.589091 6.586017 5.395398 3.876030 6.143202 2.525502 6.185092 1.530169 5.558487 6.889733 0.000000 3.831156 4.996655 4.321105 5.124828 2.444245 4.372146 2.805339 4.610565 5.067088 5.640614 1.395677 2.404386 6.376693 0.000000 4.344458 5.174514 3.806179 4.938923 2.822190 5.159890 2.437460 5.241963 4.443195 6.430568 2.410918 1.392406 6.994497 1.388405 0.000000 6.394075 6.712831 8.110806 8.039977 6.813280 5.073286 7.638932 3.907248 7.698982 2.559537 6.844267 8.356197 1.531399 7.639871 8.356217 0.000000 7.602384 7.776238 8.938426 8.998813 7.899177 6.398742 8.549502 5.081796 8.295211 3.927733 7.964992 9.158137 2.558635 8.617397 9.188525 1.529223 0.000000 8.896425 9.122337 10.410184 10.406012 9.255568 7.591051 9.987151 6.390787 9.803666 5.078564 9.234649 10.595985 3.900252 9.892792 10.550494 2.519537 1.521154 0.000000 1.099176 2.141689 3.561548 2.850045 2.110120 2.146246 3.123400 3.457120 4.699690 4.656402 2.863461 4.326209 5.954118 4.144725 4.739426 7.212167 8.501670 9.729365 0.000000 2.161712 1.097344 3.465967 2.149024 3.472745 2.792925 3.931572 3.506802 4.101907 4.679663 4.677089 5.339190 5.713852 5.903563 6.179431 6.974925 8.098087 9.358289 2.375127 0.000000 2.216067 1.090683 2.744374 2.119570 3.008423 2.691948 3.212335 2.611239 2.817764 3.950887 4.262865 4.529986 4.632979 5.320940 5.430504 6.045711 6.977414 8.362398 3.072813 1.746889 0.000000 3.906458 3.432391 1.098680 2.126604 3.341821 5.308063 2.133252 5.538164 2.140780 7.065249 4.479810 2.669457 7.673848 4.753906 4.018057 9.198547 10.003339 11.483569 4.243980 4.252269 3.762790 0.000000 3.476099 2.159248 2.174100 1.096489 3.941959 4.643503 3.471364 4.960207 2.695138 6.368226 5.342710 4.654015 7.062530 6.167831 5.883564 8.488677 9.356463 10.762329 3.793048 2.450524 2.450884 2.530028 0.000000 2.741294 2.146598 2.163908 1.098229 3.099306 4.190982 2.860285 4.950758 3.468136 6.398997 4.358104 4.037036 7.367190 5.201146 5.072624 8.790002 9.844546 11.217246 2.630916 2.480801 3.029275 2.365860 1.758544 0.000000 2.185559 3.458270 5.040724 4.690503 2.843793 1.095571 4.215328 2.160837 5.688991 2.720476 2.785411 5.173187 4.159880 4.101730 5.131954 5.190225 6.593534 7.680645 2.468966 3.742714 3.754270 5.962418 5.576190 4.878089 0.000000 2.161852 2.675117 4.931077 4.144152 3.492417 1.097949 4.626534 2.153338 5.459387 2.753934 4.049665 5.866256 4.161302 5.423269 6.199165 5.186836 6.558145 7.651189 2.469964 2.528043 2.896123 5.896426 4.774514 4.431547 1.748329 0.000000 2.808776 2.680468 4.189646 3.944807 3.457479 2.182329 4.073599 1.092250 3.995538 2.121602 4.222131 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8.023169 9.547761 4.625043 3.835778 2.237678 3.093577 3.031631 3.902234 5.357671 4.995273 3.443262 3.856500 1.780633 0.000000 4.713909 3.655453 2.203194 2.822628 4.507372 5.793484 3.506648 5.711533 1.106403 7.156088 5.764780 4.178890 7.559924 6.196571 5.518161 9.079112 9.749728 11.267565 5.394926 4.398330 3.307116 2.490085 2.509844 3.744699 6.701564 6.201605 5.049224 5.559370 1.790715 1.791735 0.000000 4.260727 5.190765 6.792911 6.580667 4.723155 2.801545 5.960682 2.180007 7.031488 1.110697 4.425675 6.741736 2.179664 5.444502 6.538219 2.808880 4.253266 5.275606 4.832562 5.420999 4.968577 7.823424 7.340618 6.998052 2.527416 3.153913 3.090406 2.528642 7.469608 6.213370 7.873256 0.000000 4.270249 4.727229 6.761854 6.247705 5.177590 2.789803 6.308080 2.182059 6.878561 1.110783 5.347792 7.345032 2.180159 6.545058 7.462735 2.811613 4.253373 5.276727 4.862038 4.673051 4.389102 7.840721 6.792915 6.752045 3.052750 2.571702 2.537211 3.096052 7.512003 5.971970 7.524805 1.775866 0.000000 2.748286 4.241544 4.767962 4.948752 2.178482 2.705068 3.439991 3.279881 5.617071 4.113758 1.096011 3.890718 5.212310 2.161974 3.426483 6.321895 7.544506 8.734774 2.971289 4.894612 4.581699 5.478799 6.019642 4.988869 2.117761 3.695925 4.183074 2.850004 5.873741 5.347774 6.618577 3.714423 4.802395 0.000000 4.762235 4.939039 2.700821 4.169891 3.445037 5.956156 2.172047 6.089792 3.139652 7.527948 3.892833 1.098114 8.082092 3.429003 2.171420 9.567911 10.339981 11.821676 5.214230 5.990829 5.065002 2.484962 4.837810 4.429795 6.298256 6.841561 6.117609 5.397786 2.607411 3.831719 3.941774 7.742351 8.259958 4.988733 0.000000 5.336649 5.872831 6.921522 7.090022 5.404695 4.252618 6.212457 2.809645 6.616189 2.179976 5.237697 6.764209 1.110197 5.891868 6.633056 2.180435 2.814159 4.253277 6.254969 6.351681 5.215247 7.974557 7.702523 7.809074 4.432297 4.785091 3.114741 2.591450 6.817185 5.649925 7.436989 2.536581 3.095750 4.962896 7.572813 0.000000 5.347818 5.471730 6.896152 6.786811 5.809963 4.247423 6.551154 2.814516 6.459059 2.180410 6.040159 7.370241 1.110446 6.924860 7.549897 2.179747 2.810467 4.250147 6.280806 5.730324 4.671370 7.996627 7.187331 7.593697 4.753061 4.425017 2.571522 3.151220 6.869261 5.389078 7.072737 3.095763 2.535149 5.824306 8.106142 1.775534 0.000000 4.737690 6.007967 5.472998 6.245333 3.463151 5.037896 3.941125 5.224388 6.190020 6.051440 2.176348 3.431980 6.744517 1.096034 2.183549 7.837295 8.776251 9.977620 5.000006 6.882839 6.242358 5.878482 7.306193 6.283315 4.582470 6.098261 5.990169 4.382396 6.003140 6.163691 7.266393 5.621192 6.943768 2.485966 4.341094 6.123550 7.358936 0.000000 5.494230 6.281158 4.714359 5.960491 3.956025 6.301883 3.461681 6.378851 5.236791 7.536786 3.437740 2.178973 8.053175 2.185204 1.095866 9.358401 10.117666 11.476320 5.863781 7.318021 6.437489 4.751220 6.857660 6.077346 6.234530 7.353393 6.786534 5.466839 4.699087 5.571031 6.213214 7.416255 8.435966 4.335333 2.504043 7.354424 8.385523 2.524717 0.000000 6.719938 7.109515 8.922042 8.588484 7.392133 5.265147 8.427924 4.255137 8.742884 2.810616 7.361189 9.282608 2.180866 8.331513 9.252996 1.110500 2.179648 2.803552 7.394458 7.108241 6.553569 10.025447 9.055763 9.208627 5.385652 5.153788 4.441727 4.793032 9.221800 7.716036 9.374738 3.129784 2.582308 6.788681 10.154583 3.096496 2.537318 8.543751 10.096318 0.000000 6.714268 7.425262 8.943349 8.832396 7.080602 5.273036 8.169300 4.254381 8.860319 2.813456 6.721104 8.810554 2.180723 7.497010 8.522872 1.110427 2.179572 2.804006 7.376350 7.621079 6.953618 10.009562 9.471939 9.389905 5.109145 5.470166 4.778410 4.446737 9.183333 7.900916 9.653150 2.582496 3.138333 6.069154 9.735208 2.535630 3.095972 7.508020 9.258878 1.775795 0.000000 7.879372 8.327081 9.404850 9.573304 7.984176 6.686229 8.747822 5.282993 8.918485 4.253308 7.729707 9.202267 2.810145 8.248331 8.981037 2.178366 1.109373 2.181667 8.766720 8.699133 7.584381 10.454376 10.090679 10.337061 6.784907 7.036618 5.444446 5.175594 9.040808 7.901326 9.653711 4.446455 4.786696 7.374763 9.946832 2.584184 3.130900 8.309182 9.571177 3.093682 2.533566 0.000000 7.884037 8.046801 9.384245 9.348643 8.261251 6.679935 8.989302 5.283429 8.801463 4.251404 8.291672 9.654472 2.810083 9.012714 9.675792 2.178544 1.109464 2.181422 8.781849 8.253762 7.219378 10.469205 9.701095 10.172578 6.995314 6.793773 5.151458 5.475502 9.079347 7.716140 9.375074 4.784909 4.442399 7.976816 10.356910 3.135667 2.579952 9.254771 10.382489 2.534073 3.093761 1.774345 0.000000 9.274126 9.865651 11.309688 11.261140 9.590572 7.852705 10.583227 6.726976 11.026210 5.320802 9.206292 11.130074 4.286489 9.837782 10.797501 2.845804 2.198479 1.106506 9.976524 10.039204 9.271222 12.382867 11.817530 11.896763 7.728404 7.987436 7.064771 6.852840 11.263871 10.008826 11.764750 5.202013 5.500499 8.592831 11.988140 4.476723 4.815713 9.753962 11.424696 3.167195 2.619518 2.547948 3.108227 0.000000 9.276550 9.627278 11.291285 11.068198 9.822524 7.845633 10.783751 6.725876 10.930255 5.317657 9.684535 11.508073 4.285252 10.489770 11.384500 2.844539 2.198281 1.106542 9.988205 9.651767 8.971869 12.394315 11.483227 11.751725 7.913166 7.771153 6.838785 7.082276 11.294256 9.861470 11.534863 5.494220 5.199857 9.116512 12.331716 4.817396 4.473927 10.574944 12.115817 2.617576 3.166193 3.108270 2.548184 1.785771 0.000000 9.990023 10.352712 11.693238 11.694646 10.297779 8.661969 11.128750 7.363370 11.179498 6.099827 10.077921 11.674558 4.781951 10.683076 11.476540 3.540674 2.204465 1.105749 10.806924 10.542982 9.604410 12.770857 12.124629 12.453130 8.738969 8.780479 7.452707 7.476113 11.380604 10.116706 11.818282 6.265914 6.265659 9.613134 12.427385 4.941886 4.937463 10.706474 12.085160 3.819767 3.820646 2.529687 2.528539 1.787227 1.787301 0.000000 0.6514700 0.1541468 0.1434968 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 11681 LenP2D= 36697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -701.259914630521 -701.417174736621 -0.157260106100 -701.720878943940 -0.303704207319 -701.718133311802 0.002745632138 -701.724294807579 -0.006161495777 -701.724588969881 -0.000294162302 -701.724606475878 -0.000017505996 -701.724590697595 0.000015778283 -701.724590878230 -0.000000180635 -701.724591123399 -0.000000245169 -701.724591205629 -0.000000082230 -701.724591229342 -0.000000023713 -701.724591229711 -0.000000000368 -701.724591229753 -0.000000000042 -701.724591229790 -0.000000000037 -701.724591230 15 6.987796732638e+02 -4.240173693113e+03 1.533231536335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38716437e-03 -2.64362016e-01 -2.30635908e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002922932 -0.005284802 0.001684393 0.010162101 -0.005017299 -0.003490795 0.001582759 -0.003790172 -0.001547338 0.003999813 -0.001232974 -0.003198475 -0.000509771 -0.003480741 -0.003628871 0.003929855 0.001049834 0.005083878 0.003384750 -0.003879537 0.003754033 -0.014955835 0.005934399 -0.008694491 -0.000663255 0.000102963 0.005824960 -0.001012803 0.001450811 0.008142764 -0.002459514 0.001464095 -0.003696713 0.001456172 -0.003005718 0.002610022 -0.004957170 0.000270319 -0.003617201 -0.006052430 0.008923061 -0.010117028 0.008026041 0.007290092 0.011403343 0.004832621 -0.000462618 0.003319715 0.000951052 0.000738669 -0.004518434 -0.004863901 0.000276861 0.004138973 0.004499118 -0.002451747 -0.007238007 -0.002388519 -0.003924615 -0.005533853 -0.008183288 0.003707935 0.003991360 0.006481141 0.001542670 0.003588757 0.001299855 -0.005738774 0.004532897 0.005667390 0.000841655 -0.004742733 -0.001040530 0.006990242 -0.003258386 -0.001189550 -0.006168025 -0.003691564 0.002810539 -0.007305573 0.004358186 0.004711859 0.005081361 0.003526487 0.001005441 0.004469991 0.004375656 -0.006019657 0.000555957 -0.001567270 0.001103634 -0.006994610 0.002274358 -0.000852768 0.006273624 -0.005288176 -0.002800189 -0.005592309 -0.005564785 -0.004887958 -0.001495460 -0.005108477 0.003905125 -0.003304656 0.004788177 0.003015706 0.005586704 0.005110459 0.001543147 -0.006559686 0.005160702 -0.001106050 0.006268123 -0.002634054 0.003095601 0.005456208 0.003547252 -0.002898778 -0.005646132 -0.005425630 -0.001974442 0.006550220 -0.004676019 0.003599318 0.004986700 0.005520460 0.002325851 -0.006262176 0.004724818 -0.001665884 0.005899954 -0.004141450 -0.003102097 -0.004758230 -0.004628772 -0.006881568 0.000643405 0.004546872 0.014955835 0.004759649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -701.735015167687 -701.735046038959 -0.000030871272 -701.735460646157 -0.000414607197 -701.735460385833 0.000000260324 -701.735461227844 -0.000000842011 -701.735461321355 -0.000000093510 -701.735461370312 -0.000000048957 -701.735461370688 -0.000000000376 -701.735461370804 -0.000000000117 -701.735461370808 -0.000000000003 -701.735461371 10 6.977340366265e+02 -4.189670081500e+03 1.508591247199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.902294 -9.901105 -9.900843 -9.899839 -9.895439 -9.895109 -9.892849 -9.891741 -9.886552 -9.886377 -9.884849 -9.883753 -9.881815 -9.881064 -9.880890 -9.879787 -9.879495 -9.875841 -0.778627 -0.734844 -0.723651 -0.711044 -0.686041 -0.659901 -0.654531 -0.644525 -0.613543 -0.581262 -0.553730 -0.540367 -0.539479 -0.515023 -0.506870 -0.501239 -0.469823 -0.442199 -0.420515 -0.416167 -0.409890 -0.399401 -0.387670 -0.381135 -0.377552 -0.368314 -0.365645 -0.357375 -0.352300 -0.345657 -0.336099 -0.332197 -0.324599 -0.320831 -0.316691 -0.312345 -0.298636 -0.296605 -0.294443 -0.286273 -0.283412 -0.277412 -0.273661 -0.269448 -0.266477 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.17431 0.81401 0.71819 0.62128 0.86898 0.85949 0.89291 0.05158 0.06139 0.09477 1.17427 0.81419 0.71997 0.64070 0.87774 0.87722 0.90813 0.10462 0.15385 0.20356 1.17431 0.81406 0.71929 0.64282 0.90588 0.85986 0.85665 0.13832 0.07137 0.03205 1.17429 0.81419 0.72039 0.65481 0.87261 0.89271 0.89257 0.11079 0.18224 0.13798 1.17440 0.81377 0.74971 0.47507 0.82993 0.91122 0.83565 0.06249 -0.08719 -0.02542 1.17431 0.81415 0.72138 0.65749 0.85316 0.91718 0.87986 0.05544 0.19980 0.16155 1.17440 0.81380 0.75086 0.47143 0.82950 0.90794 0.84171 0.03537 -0.09116 -0.03622 1.17428 0.81420 0.72178 0.62803 0.86129 0.91959 0.87838 0.05853 0.21004 0.12568 1.17427 0.81428 0.72610 0.69542 0.91265 0.91569 0.86948 0.22824 0.23085 0.16822 1.17431 0.81420 0.72292 0.62397 0.86330 0.91157 0.87605 0.05634 0.19619 0.13492 1.17436 0.81400 0.74987 0.55243 0.84689 0.91953 0.85493 0.22188 0.02237 0.23627 1.17438 0.81401 0.75119 0.54985 0.84494 0.92117 0.85099 0.23492 0.04178 0.23562 1.17431 0.81421 0.72361 0.61910 0.86254 0.91304 0.87590 0.05709 0.19829 0.13910 1.17440 0.81413 0.75225 0.53752 0.83159 0.93401 0.84283 0.12124 0.14195 0.11724 1.17440 0.81414 0.75282 0.53559 0.83492 0.92849 0.84496 0.15203 0.08587 0.13682 1.17432 0.81424 0.72500 0.61092 0.86202 0.91197 0.87514 0.05556 0.19512 0.12879 1.17431 0.81428 0.72445 0.60701 0.85590 0.91466 0.87804 0.04798 0.19448 0.14581 1.17427 0.81436 0.72501 0.68399 0.87340 0.91448 0.91044 0.15024 0.23166 0.21899 0.51358 0.27131 0.51542 0.28119 0.51605 0.27461 0.51679 0.26746 0.51454 0.28608 0.51414 0.28088 0.51670 0.28687 0.51355 0.29295 0.51530 0.28743 0.51353 0.26569 0.51190 0.26291 0.51182 0.26303 0.51198 0.27343 0.51368 0.29807 0.51376 0.29763 0.51892 0.24729 0.51737 0.24843 0.51349 0.29392 0.51360 0.29809 0.51683 0.25954 0.51668 0.25903 0.51357 0.29961 0.51355 0.29865 0.51413 0.29028 0.51415 0.29124 0.51098 0.27931 0.51099 0.27962 0.51142 0.27376 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.156916 -0.474254 -0.214602 -0.452580 0.260361 -0.434320 0.302380 -0.391789 -0.735207 -0.373757 -0.392542 -0.418834 -0.377204 -0.267156 -0.260033 -0.353078 -0.356925 -0.696828 0.215113 0.203386 0.209337 0.215753 0.199381 0.204986 0.196426 0.193504 0.197278 0.220784 0.225190 0.225149 0.214589 0.188250 0.188610 0.233786 0.234206 0.192588 0.188303 0.223630 0.224288 0.186824 0.187806 0.195590 0.194609 0.209711 0.209385 0.214820 0.00000 -5.96650961e-03 -2.75136963e-01 -3.94524057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0152 -0.6993 -0.1003 0.7066 -113.9210 -108.0927 -111.8726 -1.6112 3.5120 0.1454 -2.6256 3.2028 -0.5772 -1.6112 3.5120 0.1454 80.4879 31.0247 -13.7899 25.9145 -3.8555 18.0960 24.7228 4.7210 -4.2291 6.2229 -8860.7410 -1501.5117 -936.7951 156.9243 -14.2733 188.3831 -11.9402 -79.7793 -4.7521 -1673.5587 -1575.8096 -411.1079 29.8861 -0.2104 50.3832 0 -701.7354614 8.173E-9 1.125E-5 -1.9520715,2.3811889,-0.4291174,-1.1979082,2.6110597,0.1081248 C01 [X(C18H28)] -0.0059665 -0.275137 -0.0394524 @ -0.000005839 -0.000000543 0.000019373 0.000007573 -0.000019738 -0.000006811 0.000001631 -0.000027738 0.000003113 0.000022068 -0.000022580 0.000006958 -0.000026857 0.000030765 -0.000014806 0.000004647 0.000001884 0.000004865 0.000014617 0.000028776 0.000032244 0.000009527 0.000012031 0.000008988 -0.000006542 -0.000001564 0.000020635 -0.000020070 0.000002936 -0.000008786 0.000019865 -0.000033984 0.000012116 -0.000017085 -0.000012568 -0.000016107 -0.000010750 -0.000004571 0.000003600 0.000012191 0.000004121 0.000019644 -0.000006927 0.000017857 -0.000006568 0.000014320 -0.000008290 -0.000021499 -0.000008078 0.000003940 -0.000005855 -0.000011522 -0.000000986 -0.000006771 0.000001525 0.000009417 -0.000003930 -0.000000591 0.000002788 0.000011312 -0.000010510 0.000017590 0.000005701 -0.000004764 0.000013174 0.000017015 -0.000001408 0.000003906 0.000011242 -0.000013687 0.000009116 0.000012946 0.000001332 -0.000007169 -0.000011126 0.000011698 -0.000011753 -0.000000772 0.000000699 -0.000017199 -0.000004861 0.000003963 -0.000002749 0.000005173 -0.000003756 0.000007659 0.000005764 0.000002784 0.000012582 0.000005845 -0.000003364 0.000006058 0.000007384 0.000013709 -0.000003152 -0.000004533 0.000007847 -0.000000628 -0.000002017 -0.000002409 -0.000001724 -0.000003905 -0.000000702 -0.000001094 0.000007862 0.000001723 0.000003567 -0.000009478 0.000000063 0.000002501 -0.000005280 -0.000000777 -0.000003621 -0.000006844 -0.000006273 -0.000001870 0.000004383 0.000002884 -0.000000644 -0.000005823 -0.000002080 -0.000000622 -0.000012947 0.000001523 0.000000145 -0.000008917 -0.000002744 -0.000001263 -0.000008488 0.000004485 0.000000041 -0.000018300 0.000003002 -0.000004133 -0.000016004 0.000003059 -0.000000669 -0.000015732 216.1925999999999 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000108350 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26540.inp" -scrdir="/scratch/" chk=000108350-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 000108350 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000038 0.071717 0.025471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.950255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.6093496702 236 544 236 68 68 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 46 46 46 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 0 216.1925999999999 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.548986 0.000000 3.064377 2.546714 0.000000 2.551853 1.541351 1.549041 0.000000 1.539815 2.564374 2.595541 2.905961 0.000000 1.558824 2.565656 4.439321 3.934486 2.601779 0.000000 2.593923 2.910390 1.533156 2.543531 1.427095 3.854841 0.000000 2.630950 3.224114 4.780319 4.581433 3.181041 1.546089 4.205872 0.000000 3.977617 3.209424 1.555577 2.570522 3.555014 5.039358 2.545069 4.918024 0.000000 3.993172 4.621410 6.325330 6.058597 4.595739 2.570149 5.703831 1.545479 6.396468 0.000000 2.561837 3.880064 3.876629 4.313195 1.421499 3.028706 2.445577 3.490676 4.736967 4.613363 0.000000 3.884220 4.326422 2.535402 3.834476 2.456052 4.999355 1.419727 5.192902 3.214432 6.601312 2.794795 0.000000 5.213422 5.647776 7.074009 7.001279 5.595176 3.958299 6.501274 2.583316 6.826332 1.545346 5.581313 7.248348 0.000000 3.873694 5.033812 4.376988 5.183178 2.475770 4.404577 2.845153 4.642501 5.130799 5.694662 1.409549 2.433665 6.443810 0.000000 4.398548 5.217979 3.851576 4.992708 2.860195 5.237608 2.471819 5.390315 4.497396 6.613011 2.440078 1.408980 7.236225 1.414177 0.000000 6.547353 7.038587 8.594703 8.450749 6.997016 5.152599 7.985194 3.966259 8.366902 2.582516 6.847186 8.705648 1.545292 7.682454 8.582683 0.000000 7.796743 8.170600 9.518157 9.508368 8.114444 6.503359 8.955477 5.166949 9.076322 3.966597 7.966334 9.563836 2.583633 8.650844 9.435066 1.545701 0.000000 9.113238 9.538506 11.000835 10.926271 9.491161 7.730086 10.406374 6.508626 10.602283 5.160061 9.261825 11.014611 3.962542 9.946365 10.813197 2.577554 1.544067 0.000000 1.114260 2.147701 3.573482 2.838926 2.136068 2.151778 3.137093 3.536784 4.745846 4.720222 2.927200 4.348848 6.073931 4.210575 4.795187 7.302431 8.638594 9.879854 0.000000 2.175277 1.107383 3.510473 2.189136 3.497728 2.823715 3.966170 3.650022 4.146016 4.826249 4.714345 5.385840 5.942022 5.959810 6.244278 7.208906 8.405432 9.689153 2.401268 0.000000 2.191148 1.106564 2.770597 2.176823 2.956107 2.754215 3.184860 2.839752 2.860194 4.223885 4.201202 4.509249 5.004117 5.278969 5.409100 6.442469 7.441752 8.856818 3.069925 1.775121 0.000000 3.961985 3.482728 1.109791 2.168929 3.377679 5.423850 2.147285 5.859046 2.157016 7.404135 4.525833 2.678858 8.165334 4.806196 4.049054 9.686651 10.601049 12.088460 4.260565 4.330179 3.819790 0.000000 3.515075 2.191494 2.185279 1.107369 3.974512 4.750179 3.493761 5.276518 2.710700 6.702056 5.391687 4.688240 7.548687 6.231971 5.940512 8.986175 9.974545 11.394737 3.795574 2.498641 2.546942 2.570305 0.000000 2.760286 2.172647 2.185225 1.109155 3.124125 4.237989 2.881237 5.176668 3.509079 6.608585 4.407907 4.069644 7.701891 5.265753 5.129704 9.103252 10.256726 11.632211 2.599006 2.541329 3.088284 2.412534 1.782908 0.000000 2.196893 3.512996 5.139395 4.739135 2.891328 1.108711 4.294055 2.171782 5.872497 2.757042 2.811769 5.258092 4.214726 4.152072 5.220403 5.225208 6.644813 7.762953 2.426759 3.755242 3.816943 6.043630 5.647384 4.865700 0.000000 2.168763 2.720193 5.014008 4.190179 3.526719 1.110314 4.688088 2.177880 5.601791 2.810661 4.073848 5.935798 4.244823 5.470169 6.275811 5.277436 6.681478 7.813097 2.458873 2.521634 2.960587 5.980228 4.840854 4.438518 1.767128 0.000000 2.895974 2.915288 4.515224 4.254757 3.545878 2.189502 4.281879 1.108818 4.392165 2.173460 4.182758 5.357787 2.797669 5.284498 5.798720 4.242954 5.270683 6.676186 3.891610 3.308832 2.208293 5.624251 4.754187 5.024226 3.093924 2.523690 0.000000 2.860615 3.605250 4.555669 4.717859 2.826281 2.182684 3.743758 1.108005 4.632816 2.179800 2.897742 4.492140 2.820423 3.830551 4.544555 4.258858 5.294521 6.695696 3.829023 4.284756 3.205072 5.592984 5.498927 5.332688 2.552332 3.094474 1.775419 0.000000 4.698467 4.176044 2.207628 3.533243 3.950578 5.714654 2.776446 5.459974 1.104847 6.900016 4.906916 2.930008 7.191546 5.000239 4.145495 8.728548 9.327103 10.867369 5.481909 5.173943 3.810472 2.511031 3.747947 4.355533 6.445496 6.406337 5.022742 4.967970 0.000000 3.689006 2.923576 2.211848 2.847863 3.466035 4.454876 2.843624 4.084989 1.105049 5.492167 4.601725 3.664170 5.817679 5.152320 4.759403 7.348768 8.023169 9.547762 4.625043 3.835778 2.237679 3.093576 3.031630 3.902234 5.357671 4.995273 3.443262 3.856501 1.780633 0.000000 4.713909 3.655454 2.203194 2.822629 4.507372 5.793484 3.506649 5.711533 1.106403 7.156087 5.764780 4.178890 7.559924 6.196571 5.518161 9.079112 9.749728 11.267564 5.394926 4.398330 3.307116 2.490085 2.509844 3.744700 6.701565 6.201605 5.049224 5.559370 1.790715 1.791734 0.000000 4.260727 5.190765 6.792911 6.580667 4.723155 2.801546 5.960683 2.180007 7.031488 1.110697 4.425676 6.741737 2.179664 5.444503 6.538219 2.808880 4.253266 5.275606 4.832563 5.420999 4.968577 7.823424 7.340618 6.998053 2.527416 3.153913 3.090406 2.528642 7.469608 6.213371 7.873256 0.000000 4.270248 4.727228 6.761854 6.247705 5.177589 2.789803 6.308080 2.182059 6.878560 1.110783 5.347792 7.345032 2.180159 6.545057 7.462734 2.811613 4.253374 5.276727 4.862038 4.673051 4.389102 7.840720 6.792914 6.752044 3.052750 2.571702 2.537211 3.096050 7.512003 5.971970 7.524805 1.775865 0.000000 2.748286 4.241545 4.767963 4.948752 2.178483 2.705068 3.439991 3.279880 5.617071 4.113758 1.096012 3.890719 5.212309 2.161973 3.426482 6.321895 7.544506 8.734774 2.971290 4.894612 4.581700 5.478800 6.019642 4.988869 2.117761 3.695925 4.183074 2.850005 5.873742 5.347775 6.618577 3.714423 4.802394 0.000000 4.762235 4.939040 2.700821 4.169892 3.445037 5.956156 2.172047 6.089792 3.139652 7.527947 3.892833 1.098113 8.082091 3.429003 2.171420 9.567911 10.339981 11.821676 5.214231 5.990828 5.065003 2.484962 4.837810 4.429796 6.298256 6.841561 6.117609 5.397786 2.607411 3.831719 3.941774 7.742352 8.259957 4.988733 0.000000 5.336648 5.872830 6.921522 7.090021 5.404694 4.252618 6.212457 2.809644 6.616188 2.179976 5.237697 6.764209 1.110197 5.891867 6.633055 2.180435 2.814159 4.253278 6.254969 6.351680 5.215247 7.974556 7.702522 7.809073 4.432297 4.785090 3.114740 2.591450 6.817185 5.649925 7.436988 2.536581 3.095749 4.962895 7.572813 0.000000 5.347818 5.471730 6.896152 6.786811 5.809962 4.247423 6.551154 2.814516 6.459058 2.180410 6.040159 7.370241 1.110446 6.924859 7.549896 2.179747 2.810467 4.250148 6.280807 5.730325 4.671370 7.996627 7.187330 7.593697 4.753062 4.425017 2.571522 3.151220 6.869261 5.389078 7.072737 3.095763 2.535149 5.824306 8.106142 1.775533 0.000000 4.737689 6.007967 5.472998 6.245333 3.463151 5.037896 3.941125 5.224387 6.190020 6.051439 2.176348 3.431980 6.744518 1.096034 2.183548 7.837296 8.776252 9.977620 5.000006 6.882838 6.242358 5.878482 7.306193 6.283315 4.582469 6.098260 5.990169 4.382397 6.003141 6.163691 7.266393 5.621192 6.943767 2.485966 4.341094 6.123550 7.358936 0.000000 5.494230 6.281158 4.714359 5.960490 3.956025 6.301883 3.461681 6.378850 5.236790 7.536786 3.437740 2.178973 8.053175 2.185204 1.095866 9.358402 10.117666 11.476320 5.863781 7.318021 6.437489 4.751220 6.857660 6.077346 6.234530 7.353392 6.786534 5.466840 4.699087 5.571031 6.213214 7.416256 8.435965 4.335333 2.504043 7.354424 8.385523 2.524717 0.000000 6.719938 7.109514 8.922042 8.588483 7.392133 5.265147 8.427925 4.255138 8.742883 2.810617 7.361189 9.282608 2.180867 8.331513 9.252996 1.110499 2.179648 2.803552 7.394459 7.108241 6.553569 10.025447 9.055762 9.208627 5.385652 5.153788 4.441727 4.793032 9.221800 7.716036 9.374737 3.129784 2.582308 6.788681 10.154583 3.096496 2.537318 8.543751 10.096318 0.000000 6.714268 7.425261 8.943349 8.832395 7.080601 5.273036 8.169300 4.254381 8.860319 2.813456 6.721104 8.810554 2.180723 7.497009 8.522872 1.110427 2.179573 2.804006 7.376351 7.621079 6.953617 10.009562 9.471938 9.389905 5.109146 5.470166 4.778409 4.446737 9.183333 7.900917 9.653149 2.582496 3.138333 6.069153 9.735207 2.535630 3.095973 7.508020 9.258878 1.775796 0.000000 7.879371 8.327080 9.404849 9.573304 7.984176 6.686229 8.747822 5.282992 8.918484 4.253308 7.729707 9.202267 2.810145 8.248331 8.981036 2.178366 1.109373 2.181668 8.766721 8.699133 7.584381 10.454375 10.090678 10.337061 6.784907 7.036618 5.444446 5.175593 9.040808 7.901326 9.653710 4.446455 4.786696 7.374763 9.946831 2.584184 3.130900 8.309182 9.571177 3.093682 2.533566 0.000000 7.884037 8.046801 9.384245 9.348643 8.261251 6.679936 8.989302 5.283429 8.801463 4.251405 8.291673 9.654472 2.810083 9.012714 9.675791 2.178544 1.109464 2.181422 8.781850 8.253762 7.219379 10.469205 9.701095 10.172579 6.995315 6.793773 5.151458 5.475502 9.079347 7.716141 9.375074 4.784909 4.442399 7.976816 10.356910 3.135667 2.579952 9.254771 10.382489 2.534072 3.093761 1.774345 0.000000 9.274126 9.865651 11.309689 11.261140 9.590572 7.852705 10.583228 6.726977 11.026210 5.320803 9.206293 11.130075 4.286490 9.837782 10.797501 2.845804 2.198480 1.106506 9.976525 10.039205 9.271222 12.382868 11.817530 11.896763 7.728405 7.987437 7.064771 6.852841 11.263872 10.008827 11.764750 5.202013 5.500499 8.592832 11.988141 4.476723 4.815713 9.753963 11.424697 3.167195 2.619519 2.547948 3.108227 0.000000 9.276550 9.627277 11.291284 11.068198 9.822523 7.845633 10.783751 6.725876 10.930254 5.317657 9.684535 11.508073 4.285252 10.489769 11.384500 2.844538 2.198281 1.106542 9.988205 9.651767 8.971868 12.394314 11.483226 11.751725 7.913166 7.771153 6.838784 7.082275 11.294256 9.861470 11.534862 5.494220 5.199857 9.116512 12.331716 4.817396 4.473926 10.574944 12.115817 2.617576 3.166193 3.108270 2.548184 1.785771 0.000000 9.990022 10.352712 11.693238 11.694645 10.297778 8.661969 11.128750 7.363370 11.179497 6.099827 10.077921 11.674558 4.781951 10.683076 11.476540 3.540674 2.204465 1.105749 10.806924 10.542982 9.604409 12.770857 12.124628 12.453130 8.738969 8.780479 7.452707 7.476112 11.380603 10.116706 11.818281 6.265914 6.265659 9.613133 12.427385 4.941886 4.937463 10.706474 12.085160 3.819767 3.820646 2.529687 2.528539 1.787226 1.787301 0.000000 C18H28 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 0 216.1925999999999 AuxInfo=1/0/N:18,9,17,16,13,10,8,15,14,6,12,11,4,2,3,1,7,5/CRV:8.3,9.3,11.3,12.3,17.3,18.3/rA:46CCCCC3CC3CCCC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s1;s3s5;s6;s3;s8;s5;s7;s10;s11;s12s14;s13;s16;s17;s1;s2;s2;s3;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6514700 0.1541468 0.1434969 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= 13530 NPrTT= 66892 LenC2= 11681 LenP2D= 36697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -701.306598576474 -701.450927766547 -0.144329190073 -701.732213257297 -0.281285490749 -701.729630733993 0.002582523304 -701.734839256536 -0.005208522542 -701.735090679337 -0.000251422801 -701.735106397634 -0.000015718297 -701.735428342408 -0.000321944774 -701.735428461765 -0.000000119358 -701.735428730535 -0.000000268770 -701.735428793375 -0.000000062839 -701.735428810019 -0.000000016645 -701.735428810672 -0.000000000653 -701.735428810757 -0.000000000085 -701.735428810725 0.000000000032 -701.735428811 15 6.977340649551e+02 -4.189670083647e+03 1.508591240211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731790. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.72D+02 8.73D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 4.51D+01 1.60D+00. 138 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.69D-01 4.25D-02. 138 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.61D-05 4.48D-04. 55 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.24D-09 4.47D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 2.50D-13 3.24D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.91D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 611 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.979 0.274 196.160 21.543 0.730 162.601 289.241 0.880 352.360 57.127 1.060 288.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3700.200S Thu Aug 3 07:33:54 2017 -9.90230 -9.90110 -9.90085 -9.89984 -9.89544 -9.89511 -9.89285 -9.89174 -9.88655 -9.88638 -9.88485 -9.88375 -9.88181 -9.88106 -9.88089 -9.87978 -9.87949 -9.87584 -0.77863 -0.73485 -0.72365 -0.71104 -0.68604 -0.65990 -0.65453 -0.64453 -0.61354 -0.58126 -0.55373 -0.54037 -0.53948 -0.51502 -0.50687 -0.50124 -0.46982 -0.44220 -0.42051 -0.41617 -0.40989 -0.39940 -0.38767 -0.38113 -0.37755 -0.36831 -0.36564 -0.35737 -0.35230 -0.34566 -0.33610 -0.33220 -0.32460 -0.32083 -0.31669 -0.31235 -0.29864 -0.29661 -0.29445 -0.28627 -0.28341 -0.27741 -0.27366 -0.26945 -0.26648 -0.25787 -0.25624 -0.25040 -0.20992 -0.20299 -0.02992 -0.02450 0.08139 0.08465 0.08745 0.09460 0.09707 0.10176 0.11175 0.11395 0.12123 0.12367 0.12955 0.13289 0.13807 0.14314 0.14530 0.15026 0.15433 0.15667 0.16060 0.16414 0.16691 0.16801 0.17719 0.18175 0.18301 0.18823 0.19181 0.19259 0.19454 0.19967 0.20739 0.20917 0.21347 0.22455 0.22754 0.23063 0.23394 0.23716 0.24114 0.24326 0.24492 0.25572 0.26018 0.26336 0.26992 0.28065 0.28226 0.28865 0.29841 0.30154 0.30788 0.31260 0.31657 0.32552 0.33052 0.33392 0.33623 0.34605 0.35378 0.35904 0.37097 0.37582 0.37901 0.38437 0.38997 0.39900 0.40116 0.40926 0.41575 0.41846 0.42519 0.43316 0.43923 0.44354 0.44818 0.45980 0.46186 0.48049 0.48702 0.49542 0.50520 0.50870 0.51827 0.52683 0.53449 0.54067 0.54400 0.55501 0.57841 0.58345 0.59122 0.59930 0.62754 0.63934 0.65949 0.68758 0.70046 0.72418 0.76703 0.78473 0.80600 0.81929 0.84770 0.85399 0.89295 0.90948 0.92375 0.92881 0.94328 0.95448 0.96635 0.98826 0.99497 1.00154 1.00468 1.01156 1.02360 1.04993 1.05642 1.06498 1.07344 1.07557 1.08849 1.10836 1.11536 1.12257 1.13382 1.14274 1.14852 1.16265 1.17698 1.18477 1.18791 1.19173 1.21198 1.22082 1.23928 1.26271 1.28081 1.31580 1.31912 1.34622 1.35141 1.42313 1.44389 1.49829 1.52433 1.56741 22.34817 22.50443 22.54053 22.57836 22.59490 22.59926 22.60847 22.62451 22.64876 22.66607 22.68108 22.69152 22.69594 22.70044 22.70440 22.73021 22.73985 22.80925 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.157050 -0.474141 -0.214375 -0.452650 0.260171 -0.434217 0.302382 -0.391681 -0.735281 -0.373754 -0.392505 -0.418776 -0.377197 -0.267156 -0.260019 -0.353073 -0.356891 -0.696868 0.215155 0.203356 0.209311 0.215697 0.199394 0.204979 0.196395 0.193473 0.197243 0.220749 0.225193 0.225153 0.214606 0.188247 0.188605 0.233778 0.234204 0.192584 0.188298 0.223630 0.224283 0.186821 0.187803 0.195579 0.194599 0.209721 0.209394 0.214831 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 C C C C C C C C C C C C C C C C C C 0.058105 -0.061474 0.001322 -0.048276 0.260171 -0.044350 0.302382 0.026311 -0.070329 0.003099 -0.158727 -0.184572 0.003685 -0.043527 -0.035736 0.021551 0.033288 -0.062923 0.00000 6.44030647e-03 -2.76717377e-01 -2.58949869e-02 2.03978949e+02 2.74020000e-01 1.96159506e+02 2.15428349e+01 7.29634596e-01 1.62601495e+02 -8.0445 -0.0004 0.0004 0.0008 3.8744 11.9441 20.5029 25.6370 42.1158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3181 25.2110 41.8404 58.4679 67.3831 89.7241 104.1706 123.8047 138.6235 146.7540 176.2373 203.9625 211.2453 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