Gaussian 09 GINC-KIMIK2132 CBGUSER 000052681 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30732.inp" -scrdir="/scratch/" chk=000052681.chk nprocshared=8 mem=31GB #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 000052681 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 4 5 6 3 13 29 4 5 23 24 25 26 27 7 8 28 9 14 10 15 11 16 12 17 12 30 31 32 33 20 34 35 18 36 19 37 21 38 22 39 21 40 22 41 42 43 44 45 46 1.4835 1.4835 1.4683 1.4408 1.4554 1.02 1.5352 1.5353 1.0982 1.0978 1.0951 1.0952 1.0983 1.5247 1.5188 1.1012 1.4109 1.4163 1.4058 1.407 1.5149 1.415 1.5036 1.4046 1.524 1.099 1.0989 1.0979 1.0946 1.5192 1.0963 1.0966 1.3936 1.0885 1.395 1.0876 1.3929 1.0891 1.3934 1.0875 1.3845 1.0857 1.3899 1.0859 1.0952 1.0952 1.0948 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 24 1 1 1 3 3 26 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 30 10 10 10 11 11 32 2 2 2 20 20 34 7 7 18 8 8 19 9 9 21 10 10 22 14 14 21 15 15 22 13 13 13 42 42 43 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 6 6 13 29 29 4 5 23 5 23 23 3 24 25 24 25 25 3 26 27 26 27 27 7 8 28 8 28 28 9 14 14 10 15 15 11 16 16 12 17 17 12 30 31 30 31 31 11 32 33 32 33 33 20 34 35 34 35 35 18 36 36 19 37 37 21 38 38 22 39 39 21 40 40 22 41 41 42 43 44 43 44 44 18 45 45 19 46 46 88.457 110.8541 110.8563 110.9887 113.3229 109.0921 112.7481 112.751 115.6707 84.7543 112.6487 114.466 88.316 116.9959 114.4798 113.0242 114.6988 108.4113 88.3128 114.1343 116.7631 114.6184 114.3125 107.9417 111.2187 112.1911 108.6391 115.5065 105.1418 103.3723 125.8838 115.8035 118.2732 121.9709 119.2306 118.781 126.7811 118.5261 114.6485 120.567 119.6999 119.7146 119.404 107.4587 107.3394 106.3902 108.9366 106.6614 111.4072 109.385 110.9284 108.2335 111.5712 105.0667 111.1794 110.3217 110.3984 108.6406 108.5467 107.6566 122.076 120.3156 117.6068 121.0184 120.5896 118.3916 122.0547 119.784 118.1613 120.7357 120.3902 118.873 119.5576 120.1332 120.309 119.9236 119.9858 120.0904 111.2502 111.134 110.2149 108.2547 107.9125 107.9497 119.4943 120.1747 120.331 119.8413 120.0495 120.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 29 29 29 3 3 3 29 29 29 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 8 8 28 28 1 1 7 7 28 28 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 7 7 7 16 16 16 7 7 11 11 8 8 8 17 17 17 8 8 12 12 9 9 9 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 14 14 40 40 15 15 41 41 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 24 25 3 24 25 3 26 27 3 26 27 7 8 28 7 8 28 4 5 23 4 5 23 20 34 35 20 34 35 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 9 14 9 14 9 14 10 15 10 15 10 15 11 16 11 16 18 36 18 36 12 17 12 17 19 37 19 37 12 30 31 12 30 31 21 38 21 38 11 32 33 11 32 33 22 39 22 39 10 32 33 10 32 33 10 32 33 42 43 44 42 43 44 42 43 44 21 40 21 40 22 41 22 41 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17 46 24.1655 -90.932 140.6484 135.9341 20.8367 -107.5829 -24.1638 -140.4896 92.3526 -135.9304 107.7439 -19.414 -179.9966 48.9125 -64.7401 -83.4333 145.4758 31.8232 179.5062 85.588 -48.8255 -57.3387 -151.2568 74.3296 178.5905 -60.8103 58.0582 53.0331 173.6323 -67.4992 -135.8913 -17.1448 107.8277 -23.3956 95.3508 -139.6766 90.9562 -150.2974 -25.3248 135.8887 -108.2333 17.1359 23.3959 139.2739 -95.3569 -89.1282 26.7498 152.1189 -85.2696 92.3936 44.088 -138.2487 157.3277 -25.0091 66.78 -111.6767 -62.1017 119.4416 -176.3632 5.1801 -3.3227 179.2382 179.0661 1.627 -179.0213 1.4499 -1.1709 179.3002 3.1316 -178.4407 -178.405 0.0227 178.532 -1.2075 0.0258 -179.7138 16.1769 137.2939 -108.3086 -166.2985 -45.1816 69.216 -1.2016 178.7913 -178.9451 1.0478 67.889 -172.4928 -57.0512 -110.5385 9.0796 124.5213 0.0147 -179.5943 178.4559 -1.153 -66.6697 173.0317 57.9103 171.6803 51.3817 -63.7397 57.0429 -63.2557 -178.3771 -60.832 59.8754 179.5076 177.5826 -61.71 57.9222 60.7868 -178.5059 -58.8737 0.1918 -179.6605 179.7329 -0.1195 -0.112 -179.9683 179.6331 -0.2231 0.219 -179.78 -179.7739 0.2271 -0.1008 -179.9339 179.5139 -0.3191 0.2959 -179.7052 -179.852 0.147 0.1485 179.9815 -179.9954 -0.1624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16290 NPrTT= 82344 LenC2= 14468 LenP2D= 45790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00511 0.00583 0.00635 0.00933 0.01032 0.01146 0.01182 0.01241 0.01347 0.01506 0.01624 0.02008 0.02021 0.02036 0.02063 0.02076 0.02095 0.02105 0.02178 0.02184 0.02204 0.02210 0.02219 0.02255 0.02565 0.02595 0.02623 0.03281 0.03772 0.04359 0.04527 0.04841 0.04902 0.04982 0.05234 0.05402 0.05614 0.05645 0.05675 0.05814 0.06317 0.06478 0.06651 0.06721 0.07168 0.07678 0.07859 0.08880 0.09255 0.09279 0.09455 0.09929 0.10397 0.11431 0.11772 0.12148 0.12787 0.14580 0.15861 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16013 0.16041 0.17937 0.20851 0.21098 0.21788 0.22000 0.22009 0.22279 0.22618 0.22688 0.23258 0.23616 0.24539 0.24658 0.25587 0.27066 0.28614 0.29498 0.29728 0.30410 0.30522 0.31209 0.32040 0.32664 0.32883 0.33686 0.33804 0.33816 0.33853 0.33975 0.34000 0.34073 0.34096 0.34211 0.34224 0.34229 0.34297 0.34439 0.34869 0.34939 0.35010 0.35102 0.35177 0.35285 0.35299 0.35320 0.35574 0.36001 0.37965 0.39152 0.39780 0.40366 0.41328 0.41585 0.43196 0.44311 0.44883 0.45542 0.45836 0.45978 0.46270 0.47001 0.47548 RFO step: Lambda=-6.52393619D-08. 1 2 3 0.00134043 0.00000122 0.00000000 0.00000048 0.00000021 0.00000021 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 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 D136 D137 D138 2.85909 2.86113 2.82464 2.77333 2.79931 1.94829 2.95033 2.96304 2.10747 2.10443 2.08408 2.08314 2.10141 2.90600 2.89184 2.11758 2.69992 2.68734 2.69270 2.67260 2.89855 2.68906 2.86768 2.67485 2.92535 2.09471 2.09862 2.09100 2.08856 2.90595 2.09345 2.11651 2.66274 2.07335 2.67159 2.07357 2.66152 2.07487 2.67270 2.07338 2.66935 2.07020 2.66854 2.07064 2.09251 2.08635 2.08783 2.07090 2.07125 1.58020 2.05083 2.06547 1.99639 1.94612 1.94357 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1.90661 1.88624 1.89879 1.89738 1.93739 1.88144 1.96119 1.91231 1.91252 1.85660 2.13661 2.06633 2.08024 2.11550 2.07875 2.08894 2.13998 2.06371 2.07949 2.11817 2.07531 2.08971 2.07624 2.10001 2.10694 2.08450 2.09734 2.10133 1.93955 1.92630 1.93457 1.88553 1.87919 1.89707 2.08048 2.09798 2.10471 2.08735 2.09676 2.09907 0.31656 -1.63254 2.43130 2.45855 0.50945 -1.70990 -0.31520 -2.43433 1.61936 -2.44528 1.71878 -0.51072 -2.95062 1.09730 -0.93161 -1.08183 2.96608 0.93717 3.11188 1.37134 -0.89335 -0.94620 -2.68674 1.33176 3.12165 -1.06709 0.97306 0.89526 2.98971 -1.25333 -2.35898 -0.36598 1.87314 -0.30576 1.68724 -2.35682 1.62925 -2.66093 -0.42181 2.35260 -1.88495 0.35651 0.30559 2.35123 -1.69050 -1.64256 0.40308 2.64454 -1.35270 1.76983 0.83266 -2.32800 2.88300 -0.27766 1.05692 -2.06218 -1.12960 2.03449 3.10849 -0.01061 -0.07473 3.11065 3.08640 -0.01140 -3.11520 0.03116 0.00863 -3.12819 0.05889 -3.11245 -3.10524 0.00660 3.12048 -0.02295 0.00099 3.14075 0.24644 2.39560 -1.90657 -2.93782 -0.78867 1.19235 0.00573 -3.14146 -3.09712 0.03888 1.18890 -2.99699 -0.91931 -1.92227 0.17503 2.25270 -0.00738 3.13765 3.10410 -0.03405 -1.13749 3.03249 0.97522 3.00086 0.88766 -1.16961 1.00871 -1.10449 3.12142 -1.08483 1.00666 3.10938 3.12238 -1.06932 1.03339 1.09153 -3.10017 -0.99746 0.00046 -3.14073 3.13724 -0.00395 -0.00796 3.13786 3.13548 -0.00189 0.00332 3.14099 -3.13262 0.00504 0.00047 -3.14056 3.13859 -0.00244 -0.00641 3.13913 3.13478 -0.00287 0.00718 -3.13497 -3.13864 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006809 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 4 5 6 3 13 29 4 5 23 24 25 26 27 7 8 28 9 14 10 15 11 16 12 17 12 30 31 32 33 20 34 35 18 36 19 37 21 38 22 39 21 40 22 41 42 43 44 45 46 1.513 1.514 1.4947 1.4676 1.4813 1.031 1.5612 1.568 1.1152 1.1136 1.1028 1.1023 1.112 1.5378 1.5303 1.1206 1.4287 1.4221 1.4249 1.4143 1.5338 1.423 1.5175 1.4155 1.548 1.1085 1.1105 1.1065 1.1052 1.5378 1.1078 1.12 1.4091 1.0972 1.4137 1.0973 1.4084 1.098 1.4143 1.0972 1.4126 1.0955 1.4121 1.0957 1.1073 1.104 1.1048 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 13 2 2 2 4 4 5 1 1 1 3 3 24 1 1 1 3 3 26 1 1 1 7 7 8 6 6 9 6 6 10 7 7 11 8 8 12 9 9 9 12 12 30 10 10 10 11 11 32 2 2 2 20 20 34 7 7 18 8 8 19 9 9 21 10 10 22 14 14 21 15 15 22 13 13 13 42 42 43 16 16 18 17 17 19 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 6 6 13 29 29 4 5 23 5 23 23 3 24 25 24 25 25 3 26 27 26 27 27 7 8 28 8 28 28 9 14 14 10 15 15 11 16 16 12 17 17 12 30 31 30 31 31 11 32 33 32 33 33 20 34 35 34 35 35 18 36 36 19 37 37 21 38 38 22 39 39 21 40 40 22 41 41 42 43 44 43 44 44 18 45 45 19 46 46 90.539 117.5038 118.3428 114.3847 111.5043 111.3586 115.7945 116.169 113.3954 86.8207 111.3524 110.5905 88.6599 113.0822 114.6109 110.4204 118.6923 109.9919 88.3731 114.3937 113.448 119.0939 109.7386 110.3026 110.2021 110.0544 108.5929 115.1655 105.9929 106.5128 125.2255 116.0467 118.7187 121.2003 119.2963 119.4911 126.762 118.0854 115.1098 119.9616 118.9059 121.1101 119.1461 107.4945 107.41 107.9999 108.2054 105.8442 112.2977 109.6536 109.2352 108.0744 108.8 108.7091 110.9998 107.802 112.3744 109.5684 109.5726 106.3763 122.4182 118.3938 119.1875 121.21 119.1046 119.6853 122.6104 118.2439 119.145 121.3614 118.9085 119.7298 118.9601 120.3218 120.7181 119.4323 120.1686 120.3987 111.125 110.372 110.8428 108.0328 107.6704 108.693 119.2036 120.2059 120.59 119.5966 120.1346 120.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 13 13 13 29 29 29 3 3 3 29 29 29 2 2 2 5 5 5 23 23 23 2 2 2 4 4 4 23 23 23 1 1 8 8 28 28 1 1 7 7 28 28 6 6 14 14 6 6 9 9 6 6 15 15 6 6 10 10 7 7 7 16 16 16 7 7 11 11 8 8 8 17 17 17 8 8 12 12 9 9 9 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 14 14 40 40 15 15 41 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 16 16 16 16 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 24 25 3 24 25 3 26 27 3 26 27 7 8 28 7 8 28 4 5 23 4 5 23 20 34 35 20 34 35 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 9 14 9 14 9 14 10 15 10 15 10 15 11 16 11 16 18 36 18 36 12 17 12 17 19 37 19 37 12 30 31 12 30 31 21 38 21 38 11 32 33 11 32 33 22 39 22 39 10 32 33 10 32 33 10 32 33 42 43 44 42 43 44 42 43 44 21 40 21 40 22 41 22 41 18 45 18 45 19 46 19 46 16 45 16 45 17 46 17 18.1118 -93.567 139.277 140.8063 29.1275 -98.0285 -18.0338 -139.4492 92.8183 -140.0262 98.5584 -29.1741 -169.0013 62.9244 -53.3095 -61.97 169.9557 53.7218 178.3073 78.586 -51.1723 -54.2195 -153.9408 76.3009 178.8593 -61.1366 55.762 51.3116 171.3156 -71.7858 -135.1239 -20.9349 107.3551 -17.4954 96.6935 -135.0165 93.3883 -152.4227 -24.1327 134.762 -108.0426 20.3853 17.4849 134.6802 -96.8919 -94.1495 23.0459 151.4737 -77.4794 101.399 47.7318 -133.3897 165.2053 -15.9162 60.571 -118.1476 -64.7169 116.5645 178.1029 -0.6157 -4.3215 178.1854 176.8274 -0.6656 -178.4626 1.809 0.4927 -179.2356 3.3602 -178.3404 -177.9236 0.3758 178.7994 -1.3041 0.0586 179.9551 14.1455 137.2893 -109.2048 -168.297 -45.1533 68.3527 0.3431 -179.9793 -177.4391 2.2385 68.1221 -171.7106 -52.6746 -110.139 10.0282 129.0643 -0.4221 179.775 177.857 -1.9459 -65.1784 173.7428 55.8687 171.9268 50.8479 -67.0261 57.7808 -63.298 178.8279 -62.1498 57.6837 178.1611 178.9031 -61.2633 59.214 62.5462 -177.6202 -57.1429 0.0397 -179.9392 179.766 -0.2129 -0.4556 179.7861 179.6485 -0.1098 0.1875 179.966 -179.4872 0.2913 0.0279 -179.9359 179.8291 -0.1346 -0.3783 179.8441 179.6005 -0.1771 0.4097 -179.6266 -179.8326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315216 0.000000 2.103240 1.440753 0.000000 1.483479 2.478519 1.535174 0.000000 1.483463 2.478644 1.535274 2.069507 0.000000 1.468337 4.247866 3.333049 2.430553 2.430572 0.000000 2.470110 5.408392 4.411580 3.791670 3.159962 1.524740 0.000000 2.479418 4.995805 4.168179 2.818227 3.703720 1.518832 2.574128 0.000000 3.351852 6.559891 5.404777 4.686769 4.269045 2.614840 1.410907 3.157433 0.000000 3.151489 5.922881 4.909389 3.503521 4.587054 2.558142 3.210149 1.405769 3.189237 0.000000 3.755749 7.061191 5.810437 4.848031 4.998469 3.212550 2.616332 3.143998 1.514912 2.501245 0.000000 3.197102 6.313896 5.065398 3.912351 4.637606 2.975475 3.133233 2.527234 2.623844 1.503616 1.524004 0.000000 4.339470 1.455371 2.386625 3.772202 3.175989 5.357806 6.299196 6.298424 7.443139 7.210694 8.066450 7.433551 0.000000 3.284587 5.613955 4.829928 4.570748 3.357893 2.492157 1.416327 3.731839 2.426879 4.572184 3.871418 4.539267 6.279459 0.000000 3.494209 5.208924 4.739273 3.389769 4.445922 2.524592 3.640896 1.406992 4.370238 2.420824 4.417826 3.807751 6.589100 4.523558 0.000000 4.572780 7.655669 6.523159 5.983685 5.245874 3.876278 2.428917 4.514565 1.414983 4.535225 2.466798 3.856883 8.390382 2.757755 5.632744 0.000000 4.433574 6.864142 5.976742 4.476995 5.847365 3.838751 4.526770 2.430189 4.410485 1.404631 3.508861 2.515477 8.229433 5.848528 2.779148 5.659455 0.000000 4.526104 6.865222 6.055770 5.890557 4.544886 3.804402 2.458584 4.934524 2.825509 5.588783 4.332288 5.339260 7.382519 1.393645 5.755075 2.399137 6.830593 0.000000 4.682426 6.261028 5.837941 4.391051 5.736129 3.817925 4.839638 2.438917 5.323002 2.802893 5.052536 4.306061 7.691338 5.808381 1.394953 6.566195 2.408495 6.963431 0.000000 5.650704 2.454360 3.738756 4.932612 4.502226 6.502231 7.505340 7.341995 8.734989 8.352443 9.396992 8.741218 1.519246 7.379930 7.389325 9.681199 9.268790 8.484920 8.413794 0.000000 5.057521 7.794272 6.807496 6.495921 5.369001 4.347582 2.828751 5.252338 2.456494 5.573475 3.781763 5.063202 8.370954 2.400562 6.226325 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7.318905 7.379787 7.226870 5.328146 6.087487 5.561135 9.133155 2.414939 2.739226 4.664473 4.503348 8.288620 9.155524 4.977136 6.857375 0.000000 5.106809 8.042471 6.801688 5.485921 6.592068 4.741695 5.292423 3.437428 4.934951 2.169998 3.766083 2.751141 9.278465 6.647676 3.902559 6.097704 1.097188 7.547385 3.436406 10.530083 7.306879 2.177899 6.895235 5.868892 4.941194 6.958017 7.231613 5.563814 8.144218 4.413606 3.520438 2.368647 3.580460 9.381136 9.405873 7.152105 4.999830 6.217277 0.000000 5.443049 7.217725 6.668679 6.693411 5.150039 4.689091 3.468237 5.851386 3.960126 6.643671 5.485696 6.482605 7.579340 2.178121 6.494957 3.433092 7.859929 1.095503 7.737784 8.490995 2.185495 8.351773 7.336494 6.734725 7.600772 4.981824 4.601109 4.548567 8.112263 5.875831 5.855224 7.478877 6.428546 6.734494 8.253580 2.497223 6.226927 4.338935 8.584575 0.000000 5.631487 7.644051 7.025670 5.510036 6.927189 4.722171 5.739802 3.453614 6.339816 3.944206 6.186401 5.461122 9.093562 6.509540 2.180895 7.526233 3.439910 7.671714 1.095737 9.866477 8.130540 2.181898 7.693740 5.013052 5.366349 7.776974 6.973728 4.623270 7.560477 7.248177 6.012215 5.932233 5.933699 9.292134 9.653310 6.396779 2.507828 8.154391 4.346965 8.374877 0.000000 6.179147 2.781063 4.150295 5.222065 5.232047 7.216636 8.139436 8.129980 9.206903 8.941942 9.753650 9.045556 2.195044 8.148310 8.436932 10.115365 9.920661 9.176264 9.481105 1.107311 10.118381 10.175266 4.414380 5.100541 5.732911 5.753830 5.099309 6.856648 2.519049 10.118505 10.710473 9.781447 8.101815 3.104620 2.553627 7.519066 8.046145 10.991546 10.645034 9.388661 9.897736 0.000000 5.826195 2.733195 4.123187 5.165099 4.720672 6.608780 7.352777 7.709134 8.536594 8.709534 9.334964 8.861875 2.183040 7.083313 7.977575 9.309680 9.795604 8.017888 9.163566 1.104050 9.097641 10.009161 4.715212 4.884839 5.957031 5.255216 4.231339 6.069423 2.948591 9.763706 10.251156 9.740130 7.998148 2.525948 3.105642 6.331376 7.431133 10.265492 10.622457 8.073058 9.556280 1.789401 0.000000 6.595855 3.448640 4.656111 6.000781 5.337560 7.620661 8.242630 8.772625 9.253311 9.592336 9.965792 9.497023 2.189603 8.042402 9.243982 9.946435 10.727178 8.849303 10.427542 1.104831 9.779369 11.116707 4.860643 6.012451 6.677541 5.577202 5.099867 7.284250 3.693434 10.213877 10.972403 10.283625 8.518646 2.520152 2.513043 7.450065 8.835545 10.806217 11.440821 8.928236 10.926848 1.785913 1.794841 0.000000 6.156590 8.593529 7.689294 7.631726 6.139598 5.483921 3.951385 6.358708 3.469691 6.635824 4.671389 6.065349 8.954021 3.431003 7.282294 2.176606 7.762250 2.184440 8.320908 10.118164 1.095873 8.537943 8.076827 7.963968 8.319724 5.671142 6.022042 5.830098 9.491990 4.696879 4.862189 6.818874 6.209653 8.120003 9.382974 4.337623 7.379784 2.494529 8.205302 2.529841 9.119416 10.985683 9.912364 10.522171 0.000000 6.134213 8.639866 7.694284 6.164355 7.626438 5.466330 6.303059 3.936629 6.380470 3.456537 5.636937 4.734741 10.047254 7.430698 3.437326 7.569624 2.181322 8.469863 2.180775 11.056099 8.532049 1.096057 8.050810 6.098325 5.673436 8.272309 8.005317 5.865974 8.565779 6.524398 5.282085 4.726519 5.443353 10.260344 10.366364 7.652504 4.344676 7.895630 2.508701 9.369786 2.519064 11.058750 10.965437 12.078085 9.472550 0.000000 0.3363996 0.2001081 0.1468177 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= 258 259 260 260 260 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= 16290 NPrTT= 82344 LenC2= 14393 LenP2D= 45352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.371963025795 -884.507524691101 -0.135561665307 -884.736493017126 -0.228968326025 -884.737777448697 -0.001284431570 -884.742198466780 -0.004421018083 -884.742357326346 -0.000158859566 -884.742392193503 -0.000034867157 -884.742394258538 -0.000002065035 -884.742037448537 0.000356810001 -884.742038334575 -0.000000886037 -884.742037996891 0.000000337683 -884.742038556092 -0.000000559201 -884.742038569413 -0.000000013320 -884.742038569972 -0.000000000559 -884.742038570171 -0.000000000199 -884.742038570149 0.000000000022 -884.742038570 16 8.815008848805e+02 -5.605003181789e+03 2.064152164200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 4160749568 MDV= 3510836622 LenX= 3510836622 LenY= 3510764357 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.13906802e-01 2.34050362e-01 -2.20011002e-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 7 7 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 1 1 -0.015306526 0.004959334 0.015225847 0.009503842 -0.001404227 0.004382546 0.000832441 0.014434783 0.026193602 0.009928938 0.023703925 -0.032349957 0.010728704 -0.039000174 -0.031506757 -0.027623310 0.002671430 0.009588449 0.006965500 -0.002527419 0.002491543 -0.000176355 -0.003720134 0.001660790 -0.006178184 -0.000813398 -0.002892838 -0.002741042 0.001760037 -0.010540364 0.000912850 -0.004063211 -0.005946685 0.001676368 0.006553674 -0.002110185 0.011523614 -0.001961745 0.006935017 0.002469947 0.003671597 0.001645349 0.003206137 -0.005182706 0.002317200 -0.001836808 0.001701074 -0.002753303 -0.002762612 -0.000425554 -0.004389708 0.011505622 -0.006255111 0.010513488 0.004433078 0.005176401 0.011645508 0.004170487 -0.002928825 0.003132170 -0.013813091 -0.007375495 -0.005384879 -0.006801899 0.012317029 -0.000913508 0.001615322 -0.004125445 -0.007767257 0.001116527 -0.002361112 0.008031896 -0.005286314 0.006241965 -0.003049276 -0.003915113 -0.008083148 -0.001128428 0.001658870 0.007282547 0.007382113 0.007182594 -0.002085747 0.008548608 0.000154338 0.010856910 -0.000604870 -0.004531062 -0.004243557 -0.003537459 -0.005784724 0.003683187 0.001489676 -0.004721562 0.003758057 -0.002640095 0.006781517 -0.006769436 0.000657359 -0.005209916 -0.005480634 0.000369474 0.004644819 -0.004656511 -0.014177523 0.005230238 0.003899780 0.002543942 0.003869497 -0.004674430 0.003630005 -0.004226186 0.002100087 -0.004374106 -0.003177438 -0.000076721 -0.006020842 0.002497523 -0.005075139 0.004188981 0.001485013 0.003753085 0.005511801 0.003162733 0.006997817 -0.000976530 -0.002180949 0.000545416 0.005546952 0.006168130 -0.003597267 -0.000922143 -0.004392950 -0.005694299 -0.000003613 -0.002758609 0.006513309 0.000358007 0.039000174 0.008531775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.767792024548 -884.767808443715 -0.000016419167 -884.767807663650 0.000000780065 -884.767808742058 -0.000001078408 -884.767808762851 -0.000000020793 -884.767808766817 -0.000000003966 -884.767808767176 -0.000000000359 -884.767808767140 0.000000000036 -884.767808767181 -0.000000000041 -884.767808767 9 8.800952099813e+02 -5.551232142862e+03 2.038198400794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 4160749568 MDV= 3510836622 LenX= 3510836622 LenY= 3510764357 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.984025 -13.977859 -9.929764 -9.925758 -9.917722 -9.912231 -9.909941 -9.908223 -9.907463 -9.903341 -9.902828 -9.899111 -9.898914 -9.897811 -9.897464 -9.896937 -9.896741 -9.895362 -9.894786 -9.894595 -9.884568 -9.882138 -0.857775 -0.813138 -0.779714 -0.767339 -0.716582 -0.710824 -0.677082 -0.671418 -0.666872 -0.644067 -0.626561 -0.604775 -0.573099 -0.570838 -0.543511 -0.540417 -0.530244 -0.504830 -0.503129 -0.484200 -0.452669 -0.444805 -0.437867 -0.435086 -0.416614 -0.411350 -0.401221 -0.398525 -0.395964 -0.385844 -0.378322 -0.370810 -0.366115 -0.362213 -0.350019 -0.344690 -0.337325 -0.334147 -0.328490 -0.324344 -0.320780 -0.318768 -0.310532 -0.302758 -0.299873 -0.294206 -0.285150 -0.283341 -0.278624 -0.275392 -0.270964 -0.219338 -0.214426 -0.209634 -0.202927 -0.173460 -0.158360 -0.038801 -0.033095 -0.025608 -0.023526 0.051517 0.082201 0.088526 0.091156 0.093084 0.098448 0.105332 0.106458 0.108977 0.115626 0.121418 0.121601 0.129828 0.132320 0.136390 0.138244 0.142164 0.144557 0.145639 0.149560 0.155487 0.164548 0.169228 0.174258 0.179260 0.181208 0.186568 0.190681 0.192228 0.197556 0.201414 0.202876 0.207387 0.210478 0.217276 0.225096 0.227041 0.234116 0.240741 0.243770 0.252143 0.259929 0.266752 0.271159 0.276709 0.280080 0.280922 0.288698 0.296900 0.302692 0.307172 0.309207 0.318085 0.322141 0.324368 0.327881 0.336403 0.343285 0.348907 0.352061 0.354227 0.358509 0.365811 0.374037 0.376210 0.380037 0.388089 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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 1.15959 0.83058 0.84314 0.80546 0.93466 0.88224 1.13981 0.13134 0.09441 0.29852 1.15938 0.83096 0.83602 0.76583 0.92409 0.93776 1.17976 0.11164 0.12925 0.44334 1.17438 0.81411 0.73513 0.56100 0.81901 0.86056 0.90041 0.02279 0.07449 0.17191 1.17437 0.81411 0.73548 0.65822 0.79347 0.88202 0.94009 0.07962 0.14534 0.21028 1.17439 0.81412 0.73945 0.63144 0.79432 0.87327 0.94243 0.07533 0.12939 0.22339 1.17434 0.81378 0.72179 0.78410 0.85029 0.88888 0.86666 0.08710 0.12172 0.16267 1.17439 0.81377 0.75129 0.43813 0.84587 0.87724 0.85709 -0.05068 -0.06783 -0.02595 1.17437 0.81379 0.75284 0.41543 0.81807 0.86865 0.90389 0.04642 -0.05878 -0.15706 1.17443 0.81380 0.75465 0.45227 0.83777 0.89016 0.83774 -0.00558 -0.06026 0.03132 1.17441 0.81379 0.75615 0.41571 0.80554 0.88738 0.88537 0.07156 -0.05157 -0.12244 1.17427 0.81414 0.72320 0.65719 0.89799 0.87724 0.89418 0.20145 0.13102 0.17779 1.17421 0.81409 0.71625 0.72672 0.93998 0.87054 0.88082 0.20012 0.13924 0.15217 1.17434 0.81432 0.73279 0.60878 0.85421 0.86535 0.90399 0.06224 0.14992 0.15701 1.17440 0.81399 0.75431 0.54122 0.85228 0.89845 0.86141 0.24217 0.09040 0.21167 1.17439 0.81400 0.75257 0.55319 0.81956 0.88589 0.90881 0.24735 0.12541 0.19196 1.17438 0.81400 0.75079 0.55450 0.85405 0.89700 0.86513 0.21923 0.03375 0.19835 1.17439 0.81401 0.75160 0.55583 0.81906 0.88679 0.90836 0.23655 0.10094 0.19528 1.17440 0.81414 0.75254 0.53334 0.84362 0.90536 0.86211 0.10969 0.11218 0.15437 1.17440 0.81415 0.75301 0.53274 0.81205 0.88813 0.90778 0.15167 0.10401 0.11137 1.17425 0.81435 0.72509 0.68605 0.88087 0.91534 0.91112 0.15531 0.22520 0.20602 1.17441 0.81413 0.75393 0.53910 0.84533 0.91193 0.84911 0.14069 0.14646 0.08268 1.17442 0.81414 0.75457 0.53382 0.81371 0.89759 0.89250 0.19284 0.16098 0.00561 0.51560 0.25773 0.50968 0.29310 0.51780 0.25320 0.51830 0.24863 0.51035 0.29006 0.51536 0.28888 0.50519 0.24527 0.51338 0.26548 0.51078 0.25610 0.51524 0.28720 0.50318 0.22696 0.51694 0.26594 0.51316 0.30537 0.51756 0.25011 0.51696 0.24730 0.51707 0.25262 0.51698 0.24858 0.51649 0.25656 0.51637 0.25863 0.51046 0.28727 0.50890 0.25950 0.50988 0.27685 0.51650 0.25767 0.51636 0.26031 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 N N 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 H H -0.119746 -0.318038 -0.133794 -0.432994 -0.397537 -0.471337 0.386681 0.422374 0.273707 0.364117 -0.548482 -0.614140 -0.322953 -0.440290 -0.473128 -0.361176 -0.442822 -0.261751 -0.249312 -0.693604 -0.257779 -0.240195 0.226671 0.197224 0.228996 0.233075 0.199597 0.195753 0.249542 0.221131 0.233115 0.197563 0.269854 0.217124 0.181473 0.232333 0.235731 0.230310 0.234438 0.226954 0.225000 0.202276 0.231607 0.213276 0.225823 0.223334 0.00000 5.66595752e-01 3.71835026e-02 -2.75672414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4401 0.0945 -0.7007 1.6043 -121.2846 -124.4206 -127.5534 0.6607 2.7212 -0.1926 3.1349 -0.0011 -3.1339 0.6607 2.7212 -0.1926 9.8398 -14.8663 -2.7999 -36.1089 -0.6030 -43.7670 -17.4064 1.5029 14.0355 -2.2038 -5923.8545 -3356.6080 -962.4986 299.3066 61.6986 242.1599 -14.3908 94.0276 9.0601 -1482.0578 -1217.5066 -702.6736 6.1029 18.7392 72.4020 0 -884.7678088 4.532E-9 2.228E-5 2.3307446,-0.000783,-2.3299616,0.4912395,2.0231133,-0.1431675 C01 [X(C20H24N2)] 0.5665958 0.0371835 -0.2756724 @ 0.000044088 -0.000026696 0.000043654 -0.000042794 0.000021541 -0.000046761 0.000023368 -0.000019867 0.000088977 0.000031796 -0.000006595 -0.000030065 -0.000049095 0.000037934 -0.000080289 -0.000052601 0.000118552 0.000007164 0.000006362 -0.000034784 -0.000037869 0.000027951 -0.000058057 0.000010868 -0.000008186 -0.000013220 -0.000001161 0.000005470 -0.000020312 -0.000021152 0.000003916 -0.000009472 0.000009502 0.000010210 0.000028299 -0.000011046 0.000050687 -0.000010670 0.000020930 -0.000007143 -0.000010312 0.000008365 0.000002383 0.000008806 0.000009269 0.000008758 0.000003453 0.000019552 -0.000003357 0.000012521 0.000007920 -0.000000789 0.000004053 0.000009632 -0.000004139 0.000004888 -0.000015792 -0.000007893 -0.000009523 -0.000002366 -0.000000229 -0.000002086 -0.000001611 -0.000005344 -0.000004538 -0.000007759 -0.000001514 -0.000000118 -0.000042536 0.000000176 0.000003740 0.000003232 -0.000006129 -0.000018763 0.000000964 0.000010787 0.000016362 0.000020044 0.000009327 0.000002620 0.000044274 -0.000002762 -0.000012257 -0.000004045 -0.000006141 0.000000492 0.000007287 0.000001964 -0.000001427 -0.000003937 -0.000006933 -0.000006402 -0.000009334 -0.000000430 -0.000006781 0.000006516 0.000000210 -0.000020573 0.000002417 -0.000005418 -0.000003451 0.000005765 -0.000014470 0.000003073 0.000004653 -0.000001341 0.000008333 0.000003919 -0.000007090 0.000001039 -0.000011125 -0.000002079 0.000001478 0.000001941 0.000002023 -0.000006686 -0.000009049 0.000005597 0.000002963 -0.000002362 -0.000004202 0.000003786 -0.000008057 0.000002386 -0.000000357 0.000004211 -0.000006685 0.000005869 -0.000000314 -0.000000757 0.000007018 0.000006472 -0.000003675 0.000005253 0.000007605 0.000003735 0.000000870 -0.000008499 268.2273999999999 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052681 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31773.inp" -scrdir="/scratch/" chk=000052681-Freq.chk nprocshared=8 mem=31GB #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 000052681 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 14 14 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 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000338 0.000080 0.089685 0.025523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.863312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.1706966985 268 624 268 79 79 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 0 268.2273999999999 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398724 0.000000 2.148509 1.467580 0.000000 1.512967 2.566194 1.561249 0.000000 1.514048 2.577215 1.567975 2.150467 0.000000 1.494735 4.483068 3.477957 2.571390 2.583672 0.000000 2.487285 5.446655 4.415524 3.887000 3.095749 1.537790 0.000000 2.478868 5.437720 4.403488 3.082171 3.887503 1.530296 2.589979 0.000000 3.302016 6.484361 5.277962 4.768918 3.996302 2.634507 1.428735 3.190895 0.000000 3.083719 6.229280 5.000635 3.724361 4.569942 2.575146 3.242519 1.424915 3.229317 0.000000 3.648300 6.994488 5.635190 4.940050 4.657061 3.235194 2.648983 3.192222 1.533846 2.545948 0.000000 3.056997 6.313159 4.917671 4.004479 4.341929 2.976532 3.164583 2.548142 2.657436 1.517509 1.548030 0.000000 4.460465 1.481330 2.478553 3.898356 3.275030 5.599512 6.302557 6.711142 7.258992 7.444797 7.856327 7.319055 0.000000 3.388585 5.660812 4.913731 4.659407 3.458202 2.511498 1.422079 3.727571 2.452787 4.594791 3.912401 4.581447 6.340144 0.000000 3.550554 5.931111 5.162942 3.729266 4.835090 2.541666 3.642355 1.414282 4.397597 2.452495 4.474216 3.842848 7.309196 4.481491 0.000000 4.543024 7.487949 6.352467 6.046194 4.931665 3.901384 2.445498 4.550745 1.422988 4.583072 2.495998 3.906608 8.082174 2.782030 5.656252 0.000000 4.385151 7.302770 6.139506 4.741350 5.895286 3.861624 4.560835 2.446180 4.458844 1.415471 3.572035 2.554615 8.593975 5.861064 2.805375 5.715209 0.000000 4.622388 6.802607 6.067274 5.970694 4.529477 3.840217 2.481173 4.951627 2.864715 5.632997 4.390673 5.407178 7.285440 1.409062 5.729674 2.433176 6.864335 0.000000 4.738061 7.063761 6.285118 4.762105 6.113502 3.854173 4.861170 2.463939 5.369726 2.848493 5.131397 4.365497 8.487960 5.779443 1.413747 6.607795 2.442796 6.947248 0.000000 5.770814 2.488314 3.826948 5.052967 4.634670 6.765713 7.524205 7.841098 8.594150 8.696993 9.267040 8.716708 1.537761 7.405758 8.240948 9.395856 9.785332 8.340059 9.394329 0.000000 5.097656 7.643693 6.707974 6.568988 5.172748 4.388248 2.855616 5.288368 2.483687 5.626816 3.828072 5.129024 8.110363 2.430695 6.234698 1.408415 6.800796 1.412561 7.312565 9.299197 0.000000 5.075577 7.680384 6.709660 5.192357 6.563149 4.370317 5.236768 2.840596 5.395555 2.467317 4.762295 3.860108 9.070757 6.370905 2.440250 6.634311 1.414330 7.447832 1.412130 10.109813 7.563447 0.000000 2.699017 2.167321 1.115223 2.224664 2.220859 4.172650 4.991239 4.976246 5.608810 5.291270 5.756643 4.960034 2.738013 5.621987 5.870507 6.653494 6.388446 6.675386 6.886786 4.174823 7.137006 7.111918 0.000000 2.202346 2.638000 2.211534 1.113618 2.718676 2.720865 4.155056 3.146164 5.243567 4.095638 5.563136 4.696289 4.094151 4.733931 3.377182 6.506142 4.989972 6.114482 4.439856 4.980632 6.889906 5.145298 3.104792 0.000000 2.212490 3.300581 2.303712 1.102849 3.089426 3.197418 4.538188 3.236374 5.205195 3.529315 5.049554 3.839390 4.596305 5.504814 3.845913 6.554211 4.317861 6.799960 4.598099 5.731087 7.254362 4.800610 2.532721 1.815543 0.000000 2.210459 3.319318 2.314004 3.088593 1.102348 3.210668 3.257184 4.532319 3.854038 5.004005 4.533999 4.446404 3.620657 3.565116 5.639334 4.568812 6.378980 4.353032 6.896079 5.059214 4.801590 7.211467 2.529428 3.790480 3.871841 0.000000 2.206542 2.637788 2.207458 2.713922 1.112018 2.745202 3.162288 4.173900 4.312511 5.115725 5.238856 5.086646 3.274222 3.087328 4.904740 5.118335 6.426490 4.169006 6.270744 4.392080 5.080584 6.926679 3.092127 2.855191 3.786837 1.817259 0.000000 2.134951 4.274747 3.611193 2.780629 2.799626 1.120573 2.137762 2.138291 3.476463 3.456806 4.278291 4.070698 5.422281 2.500276 2.545842 4.570743 4.583366 3.905121 3.958977 6.394033 4.761391 4.793331 4.519846 2.496885 3.583270 3.606227 2.532975 0.000000 3.949435 1.030992 2.079911 2.773873 3.429614 5.006480 6.146306 5.731130 7.182116 6.488433 7.560194 6.707465 2.090392 6.459168 6.066552 8.278660 7.414101 7.671620 7.063100 2.656622 8.509909 7.679829 2.595999 2.691597 3.246904 4.230056 3.543601 4.774986 0.000000 4.240297 7.422427 6.018937 5.540457 5.043749 4.108959 3.408253 4.216203 2.145602 3.478002 1.108471 2.164628 8.131019 4.542573 5.540773 2.638572 4.424232 4.804531 6.179886 9.602056 4.015053 5.708893 5.964467 6.295636 5.615063 4.691832 5.723284 5.168506 8.031913 0.000000 4.542661 7.934310 6.606939 5.766218 5.638896 3.870233 3.261283 3.509673 2.146002 2.758528 1.110542 2.168850 8.865018 4.425429 4.578109 2.806525 3.425410 4.788621 5.010598 10.240620 4.120610 4.524666 6.782440 6.275673 5.819579 5.584786 6.130984 4.820369 8.458583 1.770366 0.000000 4.020309 7.114540 5.693534 4.791815 5.276335 4.059616 4.241826 3.452896 3.558604 2.157940 2.164169 1.106511 8.097492 5.650168 4.608616 4.645395 2.633851 6.390678 4.855455 9.517007 5.963494 4.045549 5.573008 5.535578 4.416796 5.314727 6.099783 5.139485 7.434280 2.409917 2.496410 0.000000 2.343285 5.408770 3.969497 3.259009 3.497782 2.789980 3.142817 2.788486 2.888863 2.151611 2.172706 1.105221 6.337954 4.492150 4.143390 4.145988 3.313483 5.393519 4.857652 7.772429 5.247986 4.523811 3.905497 4.122686 3.131434 3.561099 4.380423 3.876875 5.830855 2.528410 3.079344 1.797340 0.000000 4.359848 2.103566 2.724547 4.173473 2.953041 5.394611 5.843695 6.676274 6.775843 7.437595 7.527696 7.205619 1.107806 5.714124 7.370454 7.443732 8.688409 6.514173 8.640669 2.175565 7.344219 9.234190 3.049127 4.416113 5.010746 3.078322 2.804233 5.223429 2.976079 7.753965 8.545040 8.044420 6.249906 0.000000 4.815629 2.170683 2.760364 4.246172 3.704526 6.121129 6.798267 7.158660 7.590716 7.706428 8.029337 7.422194 1.120011 6.981762 7.871125 8.414278 8.829989 7.883617 8.984287 2.184739 8.560656 9.419156 2.546831 4.661994 4.745949 3.848279 3.987350 6.121084 2.566274 8.180822 9.080929 8.085917 6.372203 1.783622 0.000000 3.482737 5.182295 4.693802 4.484500 3.370873 2.652213 2.170251 3.927886 3.440743 5.037128 4.809026 5.242540 5.881988 1.097171 4.426218 3.879182 6.262326 2.167278 5.791405 6.780330 3.423377 6.589364 5.558856 4.336067 5.437023 3.712291 2.690219 2.171979 5.951940 5.502597 5.331745 6.343148 5.060468 5.290548 6.660654 0.000000 3.776762 5.683895 5.154738 3.847235 4.812957 2.723005 3.818213 2.171152 4.835866 3.443173 5.207608 4.717184 7.046106 4.331303 1.097283 5.998992 3.902650 5.612062 2.176973 7.825331 6.343524 3.434282 6.017055 3.221847 4.187233 5.705658 4.642262 2.250024 5.824794 6.269450 5.370149 5.576295 4.882575 7.089381 7.739420 4.021531 0.000000 5.341050 8.357464 7.144425 6.833178 5.786749 4.795610 3.435427 5.258027 2.170064 5.021050 2.627911 4.154676 8.918951 3.879995 6.397689 1.097974 6.019604 3.425488 7.206884 10.285565 2.166897 7.042255 7.318904 7.379786 7.226869 5.328146 6.087487 5.561135 9.133154 2.414938 2.739226 4.664472 4.503347 8.288620 9.155523 4.977136 6.857375 0.000000 5.106808 8.042471 6.801688 5.485921 6.592068 4.741694 5.292423 3.437428 4.934951 2.169998 3.766082 2.751140 9.278465 6.647675 3.902559 6.097704 1.097187 7.547385 3.436406 10.530083 7.306878 2.177899 6.895234 5.868892 4.941195 6.958017 7.231613 5.563814 8.144218 4.413606 3.520438 2.368647 3.580460 9.381136 9.405874 7.152105 4.999830 6.217276 0.000000 5.443050 7.217726 6.668679 6.693411 5.150038 4.689092 3.468237 5.851385 3.960127 6.643672 5.485697 6.482605 7.579339 2.178121 6.494956 3.433092 7.859929 1.095503 7.737784 8.490995 2.185495 8.351773 7.336494 6.734725 7.600772 4.981823 4.601109 4.548567 8.112263 5.875831 5.855224 7.478878 6.428546 6.734494 8.253580 2.497223 6.226927 4.338935 8.584575 0.000000 5.631487 7.644051 7.025671 5.510036 6.927189 4.722171 5.739802 3.453615 6.339816 3.944206 6.186401 5.461122 9.093562 6.509540 2.180895 7.526234 3.439910 7.671714 1.095737 9.866476 8.130540 2.181899 7.693739 5.013053 5.366350 7.776974 6.973727 4.623269 7.560477 7.248177 6.012215 5.932233 5.933699 9.292134 9.653310 6.396778 2.507827 8.154391 4.346965 8.374877 0.000000 6.179147 2.781063 4.150295 5.222065 5.232047 7.216635 8.139436 8.129981 9.206903 8.941942 9.753651 9.045556 2.195045 8.148310 8.436933 10.115365 9.920661 9.176264 9.481105 1.107311 10.118381 10.175267 4.414380 5.100541 5.732911 5.753831 5.099309 6.856648 2.519049 10.118505 10.710473 9.781447 8.101815 3.104620 2.553628 7.519066 8.046146 10.991545 10.645034 9.388661 9.897736 0.000000 5.826195 2.733195 4.123186 5.165099 4.720673 6.608780 7.352777 7.709134 8.536594 8.709534 9.334964 8.861875 2.183040 7.083314 7.977576 9.309680 9.795604 8.017888 9.163566 1.104049 9.097641 10.009162 4.715212 4.884839 5.957031 5.255216 4.231339 6.069423 2.948590 9.763705 10.251156 9.740130 7.998148 2.525948 3.105642 6.331377 7.431133 10.265492 10.622457 8.073059 9.556281 1.789401 0.000000 6.595855 3.448640 4.656110 6.000781 5.337560 7.620660 8.242629 8.772625 9.253311 9.592335 9.965792 9.497023 2.189603 8.042402 9.243982 9.946434 10.727178 8.849303 10.427542 1.104831 9.779369 11.116707 4.860642 6.012451 6.677540 5.577201 5.099867 7.284250 3.693434 10.213876 10.972403 10.283626 8.518646 2.520152 2.513043 7.450065 8.835545 10.806216 11.440821 8.928236 10.926847 1.785913 1.794841 0.000000 6.156590 8.593529 7.689294 7.631726 6.139598 5.483921 3.951385 6.358708 3.469692 6.635824 4.671390 6.065349 8.954020 3.431002 7.282294 2.176606 7.762250 2.184440 8.320908 10.118163 1.095872 8.537943 8.076827 7.963969 8.319724 5.671142 6.022043 5.830099 9.491990 4.696879 4.862189 6.818875 6.209654 8.120003 9.382975 4.337624 7.379784 2.494530 8.205301 2.529842 9.119415 10.985683 9.912364 10.522171 0.000000 6.134213 8.639866 7.694285 6.164355 7.626438 5.466330 6.303059 3.936629 6.380470 3.456537 5.636938 4.734742 10.047255 7.430698 3.437326 7.569624 2.181322 8.469863 2.180776 11.056099 8.532050 1.096057 8.050810 6.098325 5.673437 8.272310 8.005318 5.865974 8.565780 6.524398 5.282085 4.726520 5.443354 10.260344 10.366365 7.652504 4.344676 7.895630 2.508701 9.369786 2.519064 11.058751 10.965437 12.078085 9.472550 0.000000 C20H24N2 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 0 268.2273999999999 AuxInfo=1/0/N:20,13,21,22,18,19,16,17,14,15,11,12,4,5,9,10,3,7,8,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3/rA:46NNCCCCC3C3C3C3CCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s3;s1;s6;s6;s7;s8;s9;s10s11;s2;s7;s8;s9;s10;s14;s15;s13;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s2;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3363996 0.2001081 0.1468177 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= 16290 NPrTT= 82344 LenC2= 14393 LenP2D= 45352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -884.429385894148 -884.552492554067 -0.123106659919 -884.762107797986 -0.209615243919 -884.762834343529 -0.000726545543 -884.767681312916 -0.004846969387 -884.767844697562 -0.000163384645 -884.767877640438 -0.000032942877 -884.767806270401 0.000071370037 -884.767806113899 0.000000156502 -884.767806796682 -0.000000682783 -884.767806983240 -0.000000186557 -884.767807010202 -0.000000026963 -884.767807011045 -0.000000000842 -884.767807011158 -0.000000000114 -884.767807011165 -0.000000000006 -884.767807011 15 8.800953542796e+02 -5.551232347094e+03 2.038198489105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645815. IVT= 238314 IEndB= 238314 NGot= 4160749568 MDV= 3510836174 LenX= 3510836174 LenY= 3510763909 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= 36046 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= 4160748836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420977. 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= 36046 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= 1.49D-14 1.00D-09 XBig12= 3.73D+02 6.62D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.26D+01 1.45D+00. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.43D-01 3.93D-02. 138 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 4.89D-05 5.28D-04. 73 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.50D-08 8.00D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.06D-12 6.48D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.36D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 631 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.948 -14.972 250.412 -23.413 -3.346 190.005 346.130 -33.399 429.632 -74.860 -8.865 388.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3765.900S 2017-05-18T09:18:05.000+02:00 -13.98401 -13.97787 -9.92976 -9.92576 -9.91773 -9.91224 -9.90994 -9.90822 -9.90747 -9.90333 -9.90281 -9.89912 -9.89892 -9.89781 -9.89747 -9.89693 -9.89674 -9.89535 -9.89479 -9.89460 -9.88457 -9.88212 -0.85778 -0.81314 -0.77971 -0.76734 -0.71658 -0.71082 -0.67708 -0.67142 -0.66687 -0.64406 -0.62656 -0.60478 -0.57310 -0.57084 -0.54351 -0.54042 -0.53025 -0.50483 -0.50313 -0.48420 -0.45267 -0.44480 -0.43786 -0.43508 -0.41662 -0.41135 -0.40122 -0.39853 -0.39596 -0.38584 -0.37832 -0.37081 -0.36611 -0.36221 -0.35002 -0.34469 -0.33733 -0.33415 -0.32849 -0.32435 -0.32078 -0.31877 -0.31053 -0.30276 -0.29987 -0.29421 -0.28515 -0.28334 -0.27862 -0.27539 -0.27096 -0.21934 -0.21442 -0.20963 -0.20293 -0.17346 -0.15836 -0.03880 -0.03310 -0.02561 -0.02352 0.05151 0.08221 0.08852 0.09115 0.09309 0.09844 0.10533 0.10646 0.10898 0.11563 0.12142 0.12160 0.12984 0.13232 0.13639 0.13825 0.14217 0.14455 0.14564 0.14956 0.15549 0.16455 0.16923 0.17427 0.17926 0.18121 0.18657 0.19069 0.19223 0.19755 0.20141 0.20288 0.20738 0.21049 0.21729 0.22511 0.22703 0.23412 0.24074 0.24376 0.25215 0.25994 0.26675 0.27116 0.27672 0.28007 0.28093 0.28870 0.29689 0.30271 0.30716 0.30921 0.31808 0.32216 0.32435 0.32787 0.33639 0.34330 0.34889 0.35205 0.35422 0.35851 0.36581 0.37406 0.37622 0.38005 0.38811 0.38856 0.39058 0.39520 0.39922 0.40709 0.40901 0.42281 0.42725 0.42790 0.43160 0.43465 0.44300 0.45098 0.45607 0.46544 0.48658 0.49329 0.49725 0.50303 0.50647 0.52177 0.52769 0.53760 0.54310 0.54697 0.55063 0.56454 0.58132 0.58863 0.60194 0.60843 0.62469 0.62718 0.63308 0.63946 0.65445 0.67408 0.68169 0.69397 0.70977 0.72688 0.74293 0.75262 0.77014 0.77440 0.79899 0.81283 0.82265 0.87003 0.88313 0.88731 0.89220 0.90249 0.92412 0.93244 0.94052 0.95613 0.96027 0.96654 0.97987 0.99323 0.99731 1.01296 1.02269 1.03607 1.04423 1.06037 1.06567 1.07818 1.08208 1.11166 1.12018 1.12140 1.12572 1.14642 1.15003 1.16163 1.17167 1.18668 1.20579 1.21862 1.23993 1.25367 1.26132 1.27148 1.28297 1.32573 1.33981 1.35623 1.37832 1.42082 1.48626 1.49419 1.53230 1.59204 1.67967 22.30993 22.40711 22.50606 22.54620 22.56659 22.57912 22.58922 22.59273 22.60679 22.63008 22.63557 22.66254 22.69083 22.69579 22.70827 22.71494 22.72790 22.74853 22.80407 22.81447 31.52413 31.56867 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 N N 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 H H -0.119641 -0.318011 -0.133964 -0.433010 -0.397437 -0.471350 0.386700 0.422400 0.273798 0.364306 -0.548834 -0.613599 -0.322935 -0.440369 -0.473203 -0.361328 -0.443001 -0.261749 -0.249342 -0.693659 -0.257697 -0.240269 0.226703 0.197242 0.228973 0.233055 0.199620 0.195739 0.249551 0.221159 0.233162 0.197437 0.269689 0.217129 0.181481 0.232417 0.235735 0.230348 0.234454 0.226965 0.224998 0.202282 0.231620 0.213280 0.225802 0.223352 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 N N C C C C C C C C C C C C C C C C C C C C -0.119641 -0.068460 0.092739 -0.006794 0.035238 -0.275611 0.386700 0.422400 0.273798 0.364306 -0.094512 -0.146473 0.075676 -0.207952 -0.237468 -0.130980 -0.208547 -0.034785 -0.024344 -0.046478 -0.031895 -0.016917 0.00000 -5.56435225e-01 -1.43205901e-01 -2.61689235e-01 2.26948327e+02 -1.49717639e+01 2.50411793e+02 -2.34133712e+01 -3.34568844e+00 1.90004551e+02 -6.3074 -4.4249 -0.0003 0.0006 0.0006 7.8954 25.2289 28.1749 40.5675 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 25.1698 27.9832 40.5580 62.7729 75.0508 80.6794 97.8951 111.8798 154.7813 163.1647 176.5056 232.5132 243.5601 264.8561 277.9190 311.1156 322.0615 326.3965 352.0910 363.0219 411.6354 432.7484 455.7340 474.4673 477.3448 516.5113 534.3797 547.1851 589.0755 623.0366 627.7913 646.3763 700.7054 710.1928 725.3135 743.1788 758.2660 762.6971 771.4006 809.5887 812.3312 849.0152 855.7579 876.8735 883.1671 890.5087 896.9301 919.9186 936.1034 945.5813 951.8609 975.5389 984.7228 985.5402 996.5850 1033.7205 1040.5859 1051.8996 1057.2656 1058.7586 1086.4459 1092.7736 1103.9985 1106.8904 1112.8868 1124.3447 1164.5864 1165.6286 1170.4306 1171.9203 1179.7052 1183.3898 1192.7646 1194.7911 1213.1011 1225.5491 1230.3135 1238.2127 1251.7288 1256.7963 1262.9460 1268.5056 1292.8054 1327.3207 1335.1405 1340.4750 1348.7361 1360.8777 1367.9116 1381.9883 1390.0537 1393.8546 1431.0958 1438.8658 1441.3398 1445.3707 1453.9035 1460.5364 1470.9912 1477.5610 1480.0737 1486.0053 1487.6422 1496.9107 1585.5348 1593.0017 1608.0305 1612.4152 2837.6213 2855.4085 2898.7694 2929.3087 2947.9138 2954.4526 2978.2656 2984.2992 2999.7023 3008.7525 3049.7493 3053.7402 3063.1433 3070.7723 3092.7511 3106.9434 3110.8603 3113.1395 3115.8796 3134.5722 3134.9447 3156.9281 3158.1579 3417.0870 4.1324 3.7911 4.3720 1.9930 3.2396 3.4134 3.1791 3.3826 3.0950 2.6558 3.3097 3.7132 1.2319 2.8396 3.6242 4.3329 3.6769 3.4712 3.1423 3.2954 3.1331 2.6779 3.0210 3.0773 2.3037 3.6685 4.2881 3.9215 2.9147 1.7380 5.8261 3.9628 3.2740 4.0730 2.2957 3.5643 2.1177 1.3547 2.0805 1.3622 1.9805 3.2448 2.0330 1.6946 1.6272 1.2918 2.1617 2.5603 2.6128 1.5025 1.5035 2.2737 1.3359 1.3330 2.6746 2.8343 2.3664 3.4305 2.8903 3.1585 1.9067 1.1643 2.1145 2.5881 1.9023 1.8023 1.6130 1.8214 1.3331 1.1528 1.5400 1.4055 2.4678 1.6994 2.2103 1.4047 1.6059 1.3093 1.3223 1.4081 1.2474 1.3617 1.4459 1.3547 1.8783 1.4574 1.5052 1.4064 1.4944 5.1376 1.2593 3.0576 2.2375 1.2652 2.0941 1.1199 1.1329 1.0813 1.0537 1.1148 1.0436 2.6525 2.2965 1.0858 6.5342 6.6535 6.1364 6.4243 1.0815 1.0722 1.0840 1.0644 1.0646 1.0616 1.0377 1.0633 1.0862 1.0942 1.1025 1.0974 1.1011 1.0978 1.1002 1.0868 1.0861 1.0886 1.0890 1.0928 1.0922 1.1005 1.1006 1.0741 0.0015 0.0017 0.0042 0.0046 0.0108 0.0131 0.0180 0.0249 0.0437 0.0417 0.0608 0.1183 0.0431 0.1174 0.1649 0.2471 0.2247 0.2179 0.2295 0.2559 0.3128 0.2955 0.3697 0.4082 0.3093 0.5766 0.7215 0.6918 0.5959 0.3975 1.3529 0.9755 0.9471 1.2104 0.7116 1.1599 0.7174 0.4643 0.7294 0.5261 0.7700 1.3781 0.8772 0.7677 0.7478 0.6036 1.0246 1.2766 1.3490 0.7915 0.8026 1.2749 0.7632 0.7628 1.5651 1.7844 1.5097 2.2364 1.9035 2.0860 1.3260 0.8192 1.5184 1.8683 1.3881 1.3424 1.2890 1.4581 1.0760 0.9329 1.2628 1.1597 2.0686 1.4293 1.9164 1.2431 1.4322 1.1828 1.2207 1.3105 1.1723 1.2910 1.4238 1.4062 1.9728 1.5430 1.6133 1.5346 1.6476 5.7812 1.4336 3.5000 2.6999 1.5433 2.5632 1.3785 1.4110 1.3591 1.3434 1.4339 1.3469 3.4511 2.9944 1.4335 9.6783 9.9480 9.3487 9.8407 5.1309 5.1507 5.3665 5.3813 5.4511 5.4595 5.4230 5.5793 5.7587 5.8363 6.0416 6.0297 6.0871 6.0992 6.2005 6.1813 6.1930 6.2159 6.2294 6.3260 6.3243 6.4619 6.4677 7.3894 0.2953 0.0732 0.0381 0.6865 0.1828 0.4122 0.4472 1.0219 1.4787 1.5607 0.5684 0.8392 0.2831 5.4711 1.1216 0.6952 0.5469 3.3745 0.4921 2.6380 1.7630 5.8744 1.6527 6.3764 10.4488 3.9944 1.3346 0.1768 6.9094 57.8243 7.2982 25.5452 23.4120 9.9692 15.1141 3.8010 11.5721 44.6739 51.3537 13.0868 11.3851 1.9186 1.8303 1.2183 0.2032 3.6117 3.9877 2.6982 2.0789 0.3745 2.6604 2.4915 0.1192 0.0432 6.7329 6.0327 9.9808 18.9355 3.6913 20.8741 3.5203 1.9294 6.4844 5.4221 0.6344 3.7275 9.6550 28.5507 2.3153 1.0248 1.3348 0.7934 39.4745 19.8151 3.3411 0.5615 2.7303 4.4301 1.0765 10.6533 8.0547 4.5560 4.4676 2.3001 1.9751 51.3728 3.1094 1.3963 33.2580 1.9665 11.7509 1.5359 5.3614 7.9136 0.7752 9.5578 25.3475 0.8593 11.0356 14.0455 5.0561 10.0184 30.3090 4.1590 1.6765 0.4783 1.6908 0.6457 55.2067 108.9371 68.5812 69.3196 63.6814 25.6241 34.8001 35.7380 27.0779 42.5952 5.3366 40.3710 33.6288 51.2537 38.6386 15.3538 11.5245 4.7546 3.0935 19.6528 38.4121 45.0491 31.5388 1.6181 7 7 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 1 1 0.01 -0.10 -0.01 -0.01 0.06 0.00 0.00 -0.05 -0.01 -0.03 -0.06 0.05 0.04 -0.05 -0.07 0.00 -0.07 0.00 -0.04 -0.05 0.00 0.04 -0.04 0.00 -0.07 -0.02 0.00 0.05 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 0.05 0.14 -0.02 -0.07 -0.07 0.01 0.06 -0.03 0.00 -0.12 0.00 0.00 0.10 0.03 0.00 -0.12 -0.06 0.01 0.11 0.00 0.00 0.05 0.30 0.03 -0.15 -0.02 0.00 0.13 0.04 0.00 0.00 -0.10 -0.01 -0.05 0.00 0.07 -0.05 -0.10 0.10 0.07 -0.09 -0.12 0.03 0.01 -0.09 0.00 -0.09 0.00 -0.09 0.08 0.01 -0.05 0.01 0.00 -0.03 0.05 0.00 0.04 0.01 0.00 0.02 -0.06 0.00 0.16 0.12 -0.07 0.02 0.12 0.00 -0.05 -0.10 0.02 0.05 -0.06 -0.01 -0.14 0.03 -0.01 0.11 0.06 0.01 -0.15 -0.07 0.02 0.13 0.01 0.00 -0.06 0.33 0.08 0.09 0.33 0.01 0.10 0.37 0.02 -0.19 -0.01 0.00 0.16 0.06 0.01 -0.02 -0.01 0.11 -0.06 0.03 0.00 0.00 0.02 0.08 -0.03 0.01 0.13 0.00 0.01 0.11 0.02 -0.01 0.06 0.02 -0.01 0.03 0.03 0.00 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