Gaussian 09 GINC-KIMIK2032 CBGUSER 000134939 EM64L-G09RevD.01 11-Jul-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 348.22109999999975 0 1 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1610.inp" -scrdir="/scratch/" chk=000134939.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 000134939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 20 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 20 26 21 27 17 19 25 55 25 8 9 28 29 14 30 31 12 18 11 12 32 33 13 17 34 19 23 15 35 16 24 22 36 37 20 38 39 40 21 21 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3809 1.414 1.3806 1.4139 1.2283 1.2287 1.3588 0.981 1.2232 1.5363 1.5179 1.0974 1.0979 1.5053 1.095 1.0974 1.3479 1.5041 1.4916 1.5004 1.0936 1.0968 1.346 1.4946 1.0902 1.4945 1.5051 1.3481 1.0898 1.5152 1.5067 1.5311 1.0984 1.0975 1.4796 1.0942 1.0916 1.0955 1.4796 1.3342 1.513 1.0957 1.0962 1.095 1.0923 1.0957 1.0949 1.0959 1.0919 1.0947 1.0942 1.0958 1.0941 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 20 21 25 8 8 8 9 9 28 7 7 7 14 14 30 7 7 12 11 11 11 12 12 32 10 10 13 9 9 10 11 11 19 8 8 15 14 14 16 15 15 15 22 22 36 3 3 11 9 9 9 38 38 39 4 4 13 1 1 17 2 2 19 16 16 16 25 25 41 13 13 13 43 43 44 15 15 15 46 46 47 5 5 6 1 1 1 49 49 50 2 2 2 52 52 53 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 55 9 28 29 28 29 29 14 30 31 30 31 31 12 18 18 12 32 33 32 33 33 13 17 17 10 34 34 19 23 23 15 35 35 16 24 24 22 36 37 36 37 37 11 20 20 38 39 40 39 40 40 13 21 21 17 21 21 19 20 20 25 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 6 22 22 49 50 51 50 51 51 52 53 54 53 54 54 110.7376 110.7564 111.8805 113.8242 108.8828 108.8164 108.6048 110.6874 105.6943 112.3406 109.6168 110.0482 111.7602 108.0448 104.74 119.9001 115.2377 124.8596 111.9781 110.1641 110.5793 112.7659 107.8431 103.1303 125.1653 114.3357 120.495 128.1084 117.525 114.3666 120.4957 125.1963 114.3036 128.2479 114.7546 116.9906 124.638 119.5897 115.7504 113.4848 109.0872 109.5661 108.8057 110.3298 105.2273 121.5219 120.0854 118.3921 110.611 113.471 110.0804 107.7618 108.341 106.3632 121.4485 120.1584 118.3927 117.9931 120.9018 121.1051 116.4397 122.4516 121.1087 113.783 109.5981 109.5957 107.7682 107.5315 108.412 110.129 113.6516 110.3038 107.7191 108.4174 106.4212 109.8756 109.8657 114.6202 107.942 108.3054 105.9747 122.9213 111.6168 125.4314 111.0058 108.0909 111.8687 107.7135 110.1814 107.8144 108.1113 111.5302 111.4024 107.849 107.8123 109.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 27 27 21 21 21 55 55 9 9 9 28 28 28 29 29 29 8 8 28 28 29 29 7 7 30 30 31 31 7 7 18 18 7 7 7 12 12 12 12 12 32 32 33 33 11 11 32 32 33 33 10 10 17 17 10 10 13 13 11 11 23 23 11 11 11 19 19 19 8 8 35 35 14 14 14 24 24 24 14 14 14 16 16 16 15 15 15 36 36 36 37 37 37 3 3 11 11 4 4 13 13 1 1 17 17 16 16 41 41 42 42 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 26 26 26 21 21 27 27 27 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 23 23 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 17 21 49 50 51 19 20 52 53 54 6 22 14 30 31 14 30 31 14 30 31 12 18 12 18 12 18 15 35 15 35 15 35 10 34 10 34 38 39 40 38 39 40 13 17 13 17 13 17 9 34 9 34 9 34 19 23 19 23 3 20 3 20 4 21 4 21 43 44 45 43 44 45 16 24 16 24 22 36 37 22 36 37 46 47 48 46 47 48 25 41 42 25 41 42 25 41 42 1 21 1 21 2 20 2 20 2 19 2 19 5 6 5 6 5 6 -90.008 90.0037 -67.9914 174.0845 55.5352 -89.9448 90.0067 178.9405 60.5348 -62.7733 0.9944 179.0834 55.9324 -179.1795 -64.4965 177.2394 -57.8725 56.8105 -68.0155 56.8726 171.5556 -116.5532 62.8875 121.985 -58.5742 6.3772 -174.1821 94.4695 -84.5335 -29.2316 151.7653 -143.9506 37.0464 178.9053 -1.1904 -0.4782 179.4261 -73.4908 165.2691 46.2076 105.9184 -15.3218 -134.3832 -90.1927 90.5313 143.4556 -35.8205 30.1041 -149.172 -119.982 60.1112 4.9427 -174.9642 118.1398 -61.7671 -177.9573 2.8525 1.2771 -177.9131 -1.9309 178.3401 178.756 -0.973 178.846 -0.9227 -1.8801 178.3512 -113.6367 7.3204 126.7337 67.1289 -171.914 -52.5007 -178.2173 0.0063 0.7667 178.9903 88.6703 -32.8143 -147.5194 -89.6147 148.9006 34.1955 107.2662 -134.1193 -14.9451 -74.3564 44.2581 163.4323 178.6921 -60.5839 58.2737 -59.6659 61.0581 179.9157 55.299 176.023 -65.1193 0.5618 -179.4499 -179.7052 0.2832 0.413 -179.5393 -179.8153 0.2325 0.0873 -179.9634 -179.9007 0.0486 -178.1356 -0.1043 60.12 -121.8487 -56.5632 121.4682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20812 LenP2D= 63211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00055 0.00192 0.00247 0.00410 0.00514 0.00606 0.00720 0.00889 0.00944 0.01034 0.01104 0.01228 0.01335 0.01384 0.01385 0.01468 0.01564 0.01635 0.01834 0.01963 0.02070 0.02159 0.02274 0.02520 0.02771 0.03338 0.03591 0.03880 0.03964 0.04226 0.04610 0.05079 0.05207 0.05341 0.05381 0.05556 0.06070 0.06814 0.06892 0.06975 0.07012 0.07222 0.07257 0.07351 0.07874 0.08401 0.09309 0.09454 0.09549 0.09823 0.09838 0.10008 0.10307 0.10418 0.10838 0.10949 0.13112 0.13299 0.13470 0.13624 0.13957 0.15247 0.15730 0.15849 0.15941 0.15970 0.15978 0.15998 0.16005 0.16009 0.16014 0.16023 0.16038 0.16094 0.16128 0.16174 0.16246 0.17047 0.18104 0.21849 0.22313 0.22839 0.23867 0.23896 0.24146 0.24408 0.24511 0.24739 0.24779 0.24851 0.24893 0.24989 0.25429 0.25979 0.26387 0.26708 0.28952 0.29186 0.30044 0.30467 0.30890 0.31131 0.31179 0.31575 0.31688 0.31850 0.32169 0.32273 0.32834 0.33118 0.33309 0.33784 0.33861 0.33905 0.33947 0.33983 0.34018 0.34045 0.34095 0.34134 0.34156 0.34164 0.34183 0.34191 0.34202 0.34225 0.34253 0.34308 0.34330 0.34339 0.34354 0.34436 0.34514 0.34604 0.34705 0.34745 0.34828 0.34885 0.35898 0.36809 0.41019 0.42405 0.46627 0.48073 0.49648 0.52227 0.53125 0.54423 0.55632 0.56117 0.59419 0.65204 0.83890 0.91605 0.92549 1.32049 2.34835 11.05643 RFO step: Lambda=-6.11836015D-08. 1 2 3 0.00105927 0.00000126 0.00000000 0.00000117 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.58520 2.81371 2.66169 2.80677 2.40461 2.41866 2.60417 1.93564 2.37871 2.95374 2.88818 2.10217 2.09109 2.86779 2.09008 2.09631 2.57853 2.86612 2.87373 2.88561 2.08052 2.08986 2.60372 2.83317 2.08023 2.84046 2.85349 2.58066 2.07977 2.89297 2.87358 2.93222 2.08710 2.09574 2.84717 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-3.09045 -2.85905 0.11971 -0.29208 3.01139 2.89119 -0.08852 -3.10727 0.01372 1.00320 -2.15899 -0.96705 2.15394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.007368 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.083954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 20 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 20 26 21 27 17 19 25 55 25 8 9 28 29 14 30 31 12 18 11 12 32 33 13 17 34 19 23 15 35 16 24 22 36 37 20 38 39 40 21 21 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.368 1.489 1.4085 1.4853 1.2725 1.2799 1.3781 1.0243 1.2588 1.5631 1.5284 1.1124 1.1066 1.5176 1.106 1.1093 1.3645 1.5167 1.5207 1.527 1.101 1.1059 1.3778 1.4992 1.1008 1.5031 1.51 1.3656 1.1006 1.5309 1.5206 1.5517 1.1044 1.109 1.5067 1.1071 1.1009 1.1082 1.475 1.3848 1.5249 1.1065 1.1073 1.1025 1.1015 1.1076 1.1087 1.1083 1.1023 1.1008 1.1004 1.0993 1.1002 1.1011 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 20 21 25 8 8 8 9 9 28 7 7 7 14 14 30 7 7 12 11 11 11 12 12 32 10 10 13 9 9 10 11 11 19 8 8 15 14 14 16 15 15 15 22 22 36 3 3 11 9 9 9 38 38 39 4 4 13 1 1 17 2 2 19 16 16 16 25 25 41 13 13 13 43 43 44 15 15 15 46 46 47 5 5 6 1 1 1 49 49 50 2 2 2 52 52 53 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 55 9 28 29 28 29 29 14 30 31 30 31 31 12 18 18 12 32 33 32 33 33 13 17 17 10 34 34 19 23 23 15 35 35 16 24 24 22 36 37 36 37 37 11 20 20 38 39 40 39 40 40 13 21 21 17 21 21 19 20 20 25 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 6 22 22 49 50 51 50 51 51 52 53 54 53 54 54 122.0833 118.6573 114.1457 116.1783 106.6882 108.9039 108.4607 109.3365 106.8652 116.2354 107.4165 108.2364 110.5083 108.1144 105.8248 119.0592 116.3241 124.5721 107.7759 109.2543 110.6136 111.4468 109.7881 107.9745 123.8566 115.6096 120.4534 128.3964 117.4662 114.0856 120.1087 124.4366 115.3196 127.3862 115.7707 116.8075 120.8104 124.4042 114.7299 115.7599 109.5884 108.0463 108.0402 107.8975 107.1821 120.6352 120.3482 119.0091 110.8535 112.8447 110.6193 107.0974 106.676 108.4909 120.3144 120.8901 118.6784 122.6405 118.4812 118.8331 118.9605 118.3482 122.0515 113.1553 112.0059 111.2469 107.8761 106.6395 105.4735 110.1083 112.2074 110.6239 109.8203 105.9677 107.9021 110.9275 110.6343 113.1132 106.404 108.0214 107.4448 123.5293 111.3798 125.0799 109.0855 103.4962 110.5014 110.6792 111.1959 111.6036 105.0979 109.8015 109.0044 111.0576 110.149 111.5167 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 20 20 20 27 27 21 21 21 55 55 9 9 9 28 28 28 29 29 29 8 8 28 28 29 29 7 7 30 30 31 31 7 7 18 18 7 7 7 12 12 12 12 12 32 32 33 33 11 11 32 32 33 33 10 10 17 17 10 10 13 13 11 11 23 23 11 11 11 19 19 19 8 8 35 35 14 14 14 24 24 24 14 14 14 16 16 16 15 15 15 36 36 36 37 37 37 3 3 11 11 4 4 13 13 1 1 17 17 16 16 41 41 42 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 26 26 26 21 21 27 27 27 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 23 23 23 23 23 23 15 15 15 15 16 16 16 16 16 16 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 17 21 49 50 51 19 20 52 53 54 6 22 14 30 31 14 30 31 14 30 31 12 18 12 18 12 18 15 35 15 35 15 35 10 34 10 34 38 39 40 38 39 40 13 17 13 17 13 17 9 34 9 34 9 34 19 23 19 23 3 20 3 20 4 21 4 21 43 44 45 43 44 45 16 24 16 24 22 36 37 22 36 37 46 47 48 46 47 48 25 41 42 25 41 42 25 41 42 1 21 1 21 2 20 2 20 2 19 2 19 5 6 5 6 5 -32.2917 150.1847 -47.6652 -165.5263 74.8708 -65.2022 123.7749 178.7005 59.1839 -63.2482 0.8812 179.7307 58.8728 -176.7983 -62.9527 179.9195 -55.7516 58.094 -65.0685 59.2604 173.106 -132.5888 49.7272 107.315 -70.3691 -8.8713 173.4446 107.56 -74.6972 -15.1653 162.5775 -130.55 47.1928 -179.5759 3.2171 -2.097 -179.304 -64.4039 175.4727 53.7228 118.0548 -2.0686 -123.8186 -80.2365 96.507 158.5181 -24.7384 39.7919 -143.4647 -112.4354 64.8501 7.4324 -175.2821 127.0162 -55.6982 168.7446 -6.8273 -7.8486 176.5795 13.6969 -167.2981 -169.4401 9.5649 -176.2138 -0.1133 -0.2533 175.8472 -147.6367 -24.9888 95.5683 36.6007 159.2485 -80.1943 172.5077 -4.6367 -5.2148 177.6407 104.5883 -17.8709 -134.3405 -78.0055 159.5354 43.0658 112.816 -129.339 -8.7409 -64.4839 53.3611 173.9591 -90.8681 31.3356 149.1029 32.4075 154.6112 -87.6215 147.9807 -89.8156 27.9517 -1.4426 176.0727 179.5495 -2.9352 12.2756 -177.0489 -163.8017 6.8739 -16.7404 172.5293 165.64 -5.0903 -177.99 0.8381 57.5284 -123.6435 -55.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316059 0.1516663 0.1204643 -18.76391 -10.03585 -10.00389 -10.00160 -9.98076 -9.97987 -9.94269 -9.94053 -9.93984 -9.93755 -9.91480 -9.90515 -9.90456 -9.90156 -9.90046 -9.89774 -9.89390 -9.89330 -9.89288 -9.88475 -9.88350 -9.88123 -1.03643 -1.01409 -0.99958 -0.98450 -0.97615 -0.94972 -0.79839 -0.75914 -0.75021 -0.73834 -0.71179 -0.69429 -0.67114 -0.66402 -0.65431 -0.62565 -0.62221 -0.61628 -0.60695 -0.59281 -0.55948 -0.54181 -0.53955 -0.52836 -0.50261 -0.47829 -0.47302 -0.46110 -0.46072 -0.45011 -0.44597 -0.44118 -0.42714 -0.41608 -0.41419 -0.41260 -0.40906 -0.40498 -0.40362 -0.40008 -0.39691 -0.38875 -0.38472 -0.37987 -0.37621 -0.37456 -0.36928 -0.36048 -0.35956 -0.35844 -0.34738 -0.34326 -0.33990 -0.33908 -0.33283 -0.32889 -0.31805 -0.31434 -0.31264 -0.31078 -0.30714 -0.29570 -0.28651 -0.28067 -0.27687 -0.25877 -0.24659 -0.24008 -0.23897 -0.23357 -0.22079 -0.21741 -0.20573 -0.20148 -0.15150 -0.04478 -0.04106 -0.02911 -0.00945 -0.00629 0.02984 0.04881 0.05907 0.07311 0.07783 0.07833 0.08111 0.09245 0.10007 0.10452 0.11260 0.11526 0.12087 0.12287 0.12546 0.12838 0.12940 0.13306 0.13841 0.14295 0.14411 0.14779 0.14841 0.15708 0.15919 0.16185 0.16434 0.16791 0.17086 0.17246 0.17866 0.18073 0.18384 0.19251 0.19510 0.19775 0.19977 0.20222 0.20680 0.21006 0.21382 0.21558 0.22498 0.23029 0.23481 0.24147 0.24431 0.25104 0.25596 0.25767 0.26873 0.26963 0.27439 0.27730 0.28445 0.28756 0.28931 0.29005 0.29908 0.30352 0.30534 0.31165 0.31412 0.32179 0.32748 0.33405 0.33938 0.34040 0.35087 0.35614 0.36410 0.36566 0.37394 0.38189 0.38358 0.39050 0.39323 0.39689 0.40290 0.40706 0.41373 0.42186 0.42914 0.43521 0.44195 0.44669 0.44714 0.45956 0.46024 0.47009 0.47885 0.48261 0.48396 0.48614 0.49001 0.50333 0.51561 0.51844 0.52516 0.52813 0.53897 0.54250 0.54876 0.55458 0.56111 0.57551 0.57801 0.59645 0.60541 0.61134 0.61566 0.62955 0.63358 0.63773 0.64892 0.65692 0.67221 0.69027 0.70489 0.71510 0.73914 0.75081 0.75870 0.76858 0.77777 0.79420 0.79896 0.81410 0.82001 0.83673 0.85119 0.86193 0.86785 0.87361 0.89866 0.90448 0.90771 0.91183 0.91853 0.92654 0.94082 0.95253 0.96457 0.97364 0.98233 0.98864 1.00389 1.01837 1.02032 1.03307 1.04487 1.05187 1.06278 1.07393 1.07543 1.08464 1.09152 1.09495 1.10675 1.11362 1.11911 1.12702 1.13813 1.15085 1.15944 1.16235 1.16415 1.17177 1.18106 1.18935 1.20200 1.20766 1.22122 1.22709 1.24807 1.25139 1.27194 1.27754 1.29783 1.33209 1.34124 1.36598 1.37994 1.42337 1.45471 1.47592 1.63308 1.67359 1.73384 1.73985 1.77173 1.81508 22.28876 22.36784 22.43515 22.47499 22.52934 22.54217 22.54743 22.59136 22.59808 22.61451 22.62653 22.62929 22.63898 22.65472 22.67383 22.68728 22.69173 22.73566 22.76733 22.79132 22.80999 41.47282 41.52946 41.54148 41.54819 41.56447 41.58793 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 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1.8012 1.6049 2.7460 -147.9523 -163.4503 -166.5829 1.4621 -6.5425 0.6659 11.3762 -4.1218 -7.2544 1.4621 -6.5425 0.6659 67.2745 71.3779 4.2316 22.5698 0.3881 -29.1692 -11.2842 -16.7074 30.8216 6.7551 -6582.6017 -4342.6744 -1878.4006 -43.0632 -118.8114 38.2569 -115.5508 -14.8999 64.4672 -1779.7230 -1594.5512 -956.0854 -73.8274 52.5428 -29.3924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186205 0.1547295 0.1239173 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20756 LenP2D= 62654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 315 315 316 316 316 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1266.03039090492 -1265.96383740440 0.066553500515 -1266.45381343742 -0.489976033015 -1266.21606159143 0.237751845987 -1266.59384310818 -0.377781516745 -1266.64212732690 -0.048284218722 -1266.64687594166 -0.004748614756 -1266.64891744663 -0.002041504971 -1266.64902295444 -0.000105507815 -1266.64902946512 -0.000006510681 -1266.64929260727 -0.000263142150 -1266.64929738802 -0.000004780749 -1266.64929094254 0.000006445486 -1266.64929874382 -0.000007801285 -1266.64929931324 -0.000000569415 -1266.64929933272 -0.000000019488 -1266.64929933386 -0.000000001141 -1266.64929933405 -0.000000000187 -1266.64929933408 -0.000000000029 -1266.64929933 19 1.262328768125e+03 -8.295195959059e+03 3.097695418918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16089330e-01 7.08638545e-01 6.31419731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.014029481 0.027216285 -0.006370896 -0.019256744 -0.024243813 0.004795731 -0.035067047 0.009942101 -0.046288179 0.035106014 -0.008910228 0.044942794 0.010816110 0.019727145 0.018102005 0.005886873 -0.037008053 -0.027932381 0.000615843 0.006823345 0.004532939 -0.000893799 -0.005924000 -0.006116549 -0.008462935 -0.002053633 -0.002635740 -0.004197022 0.017947235 0.005087515 -0.006552651 0.004894542 -0.021010092 0.001645778 -0.001937086 0.003482364 0.010228450 -0.004888322 0.023992052 0.006448379 0.003067619 -0.012743710 -0.007852636 0.000434891 0.014430827 -0.003248397 0.000082256 -0.013468714 0.022434940 -0.006695013 0.036064027 0.000542555 0.003673269 0.001858189 -0.029819607 0.010938369 -0.029006638 -0.010695676 0.004306829 -0.017551632 0.012721642 -0.004014970 0.023074323 -0.000739445 -0.001101291 0.001135706 -0.004720927 0.001094974 -0.001572479 0.003847470 -0.003821065 0.005523041 -0.025174663 0.016639443 0.010132322 -0.010376765 -0.031822142 -0.014309460 0.033992276 0.010282069 -0.008337498 -0.008241118 0.004348227 -0.000927569 0.003862382 -0.002099835 0.005004068 -0.004333809 -0.003306531 0.004788543 -0.001614622 0.004038746 -0.005792039 -0.002572300 -0.003507382 -0.008688931 0.004102587 0.003158161 0.008010807 0.001083842 -0.004256747 0.006134107 0.005119602 0.003087892 -0.006824073 0.002713009 0.000011119 -0.005374296 0.000708537 -0.005508867 0.003065050 -0.000034120 -0.004067331 -0.006978946 0.006682763 0.002348013 -0.001677066 -0.008230860 0.000600792 -0.001617928 0.000218159 0.007578042 0.002378869 0.000750213 0.004443486 0.007049581 0.006081785 0.001741221 0.004554580 -0.005464865 0.003591500 -0.002804948 0.004980652 -0.003795037 0.003941962 -0.004158779 -0.008013072 0.000957023 0.003488001 -0.005000635 0.006727778 -0.004669951 0.004688870 -0.001190238 0.002039022 -0.005742310 0.006054205 0.001207854 0.000164138 -0.005047723 -0.008015653 0.000141416 0.001746210 0.002876617 -0.004687346 0.000705247 0.001194294 0.006137796 0.005243006 -0.001655624 0.004376583 -0.006867528 0.010624884 -0.005121665 -0.002379614 0.046288179 0.012239528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.69512834399 -1266.69514141967 -0.000013075677 -1266.69514139744 0.000000022223 -1266.69514145308 -0.000000055632 -1266.69514146215 -0.000000009073 -1266.69514146463 -0.000000002481 -1266.69514146478 -0.000000000151 -1266.69514146489 -0.000000000104 -1266.69514146492 -0.000000000035 -1266.69514146 9 1.260509306212e+03 -8.268579063086e+03 3.086199497947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.260509306212D+03 PT53700.900S 2017-07-11T13:50:55.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13222 0.85950 0.93734 0.89789 1.29460 1.07803 1.09849 0.41571 0.22420 0.28810 1.13221 0.85950 0.93619 0.90047 0.97145 1.13173 1.36830 0.12976 0.36542 0.43959 1.13248 0.85913 0.97690 0.85547 1.13536 1.08229 1.16724 0.30724 0.35538 0.25630 1.13249 0.85914 0.97860 0.84973 1.13889 1.06875 1.17473 0.30455 0.34875 0.27765 1.13228 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85940 0.94402 0.89715 1.16752 1.23553 1.03184 0.37089 0.39567 0.20286 1.13223 0.85955 0.92453 0.93727 1.00615 1.08705 1.35511 0.24444 0.35352 0.47272 1.13255 0.85910 0.97674 0.88201 1.08948 1.14264 1.12343 0.35337 0.38183 0.26057 1.13256 0.85912 0.97678 0.87355 1.08259 1.17230 1.09989 0.33797 0.39966 0.27767 1.13230 0.85943 0.94602 0.89040 1.03238 1.21848 1.21195 0.21887 0.46522 0.45985 1.13249 0.85921 0.96815 0.86687 1.27883 1.06803 1.04221 0.45892 0.32816 0.27948 1.17431 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0.83517 0.85167 0.12526 0.14452 0.09759 1.17445 0.81376 0.77305 0.36313 0.86779 0.82338 0.83467 0.13822 0.09665 -0.03868 1.17434 0.81387 0.75405 0.39925 0.84931 0.78416 0.92339 0.10643 0.04718 0.06928 1.17426 0.81416 0.72754 0.64524 0.86457 0.89997 0.91445 0.09114 0.17797 0.18540 1.17416 0.81431 0.72247 0.72964 0.94641 0.91174 0.88484 0.24175 0.20423 0.16995 1.17421 0.81429 0.72326 0.72687 0.90921 0.92206 0.89318 0.21161 0.25837 0.18869 1.17470 0.81402 0.81047 0.23588 0.82486 0.80045 0.78935 0.08334 0.13017 0.11742 1.17439 0.81426 0.75284 0.70075 0.86591 0.96254 0.79367 0.15211 0.17403 0.12084 1.17440 0.81426 0.74994 0.69858 0.65995 0.98333 0.97502 0.06163 0.20343 0.18615 0.51065 0.28506 0.51447 0.26910 0.51517 0.28057 0.51337 0.27559 0.50957 0.23529 0.51113 0.27096 0.51740 0.25660 0.51457 0.25754 0.51050 0.25118 0.51234 0.29514 0.50895 0.25364 0.51180 0.24454 0.50803 0.27326 0.50669 0.24513 0.50714 0.24518 0.50450 0.23011 0.51064 0.26667 0.50408 0.24750 0.50798 0.26597 0.50935 0.26734 0.51273 0.25905 0.50721 0.22337 0.51424 0.25995 0.51011 0.23825 0.51341 0.25453 0.50671 0.22036 0.51214 0.25650 0.43879 0.13653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.237181 -0.372591 -0.201713 -0.212092 -0.434891 -0.282341 -0.536411 -0.478947 0.463660 -0.647425 0.319285 -0.310022 0.226642 -0.282999 0.372860 -0.508417 -0.060220 -0.847255 0.000933 0.153581 0.078754 -0.494702 -0.799498 -0.821752 0.219347 -0.511327 -0.506691 0.204291 0.216427 0.204263 0.211041 0.255142 0.217907 0.225999 0.227894 0.238322 0.192512 0.237408 0.243663 0.218704 0.248174 0.247685 0.265390 0.222686 0.248421 0.226054 0.223304 0.228223 0.269424 0.225807 0.251644 0.232066 0.272936 0.231354 0.424672 0.00000 -3.93276458e-01 2.61759915e-02 -1.53176519e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9996 0.0665 -0.0389 1.0026 -148.0753 -153.2958 -162.1165 0.2773 -6.5866 3.8563 6.4206 1.2001 -7.6206 0.2773 -6.5866 3.8563 93.5321 -64.5465 -25.7075 8.0138 -29.7680 -4.4021 -7.6893 -27.4417 18.8620 10.5461 -6141.3893 -4263.1019 -2035.5908 -414.6995 31.6891 -192.9787 108.1065 -50.3317 136.3642 -1856.1230 -1543.7713 -1103.2443 -41.1138 2.5515 -109.0612 0 -1266.6951415 5.284E-9 1.234E-5 4.7735382,0.8922159,-5.6657541,0.2061387,-4.8969709,2.8670437 C01 [X(C21H28O6)] -0.3932765 0.026176 -0.0153177 @ 0.000000387 0.000001446 -0.000014482 0.000044543 -0.000013634 0.000019719 -0.000001345 -0.000007831 -0.000020277 -0.000011029 -0.000001864 0.000017661 0.000020758 -0.000003592 0.000035126 0.000007493 -0.000006209 0.000006266 -0.000018408 -0.000006466 0.000001734 0.000013929 0.000008893 0.000017871 0.000015089 -0.000015385 -0.000041189 -0.000007972 -0.000004477 -0.000010004 -0.000010147 -0.000001914 -0.000013359 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-0.000007751 -0.000000937 0.000000088 -0.000006175 -0.000003580 -0.000004597 -0.000006102 0.000001287 0.000008305 0.000009551 0.000000409 0.000006297 0.000007500 -0.000000633 0.000008141 -0.000000075 -0.000004331 0.000002820 -0.000001514 0.000000354 0.000003498 0.000000011 -0.000003188 -0.000002296 0.000000074 -0.000001589 0.000000045 -0.000000366 -0.000000677 -0.000001457 0.000002160 0.000000841 -0.000000265 -0.000001463 0.000002269 -0.000001332 -0.000000237 0.000004521 0.000003509 -0.000006619 0.000007271 0.000002662 0.000006385 0.000003783 0.000002736 0.000006528 0.000007824 0.000004382 0.000005094 0.000008992 0.000012726 0.000003613 348.22109999999975 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000134939 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4085.inp" -scrdir="/scratch/" chk=000134939-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 000134939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000235 0.000067 0.142849 0.023328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.480284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2655.1751239939 326 760 326 101 101 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 55 55 55 1.00e+00 60 F C21H28O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:18,24,23,27,26,8,7,14,12,16,10,22,9,15,13,11,25,19,17,21,20,5,6,4,3,2,1/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:55OOO1O1OO1CCC3CC3C3C3C3C3CC3CC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s10;s9s10;s11;s8;s14;s15;s3s11;s9;s4s13;s1s17;s2s19s20;s16;s13;s15;s5s6s22;s1;s2;s7;s7;s8;s8;s10;s10;s12;s14;s16;s16;s18;s18;s18;s22;s22;s23;s23;s23;s24;s24;s24;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186205 0.1547295 0.1239173 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= 23871 NPrTT= 120946 LenC2= 20756 LenP2D= 62654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 315 315 316 316 316 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1266.11463157875 -1266.27786302197 -0.163231443222 -1266.41342304842 -0.135560026452 -1264.02454691370 2.388876134719 -1266.20917753209 -2.184630618388 -1264.94139741064 1.267780121446 -1266.63601814072 -1.694620730079 -1266.66631089161 -0.030292750891 -1266.68994095377 -0.023630062156 -1266.69391062434 -0.003969670574 -1266.69504362251 -0.001132998164 -1266.69510275091 -0.000059128402 -1266.69511239527 -0.000009644364 -1266.69526658762 -0.000154192341 -1266.69527090865 -0.000004321031 -1266.69526802727 0.000002881374 -1266.69527230999 -0.000004282721 -1266.69527288415 -0.000000574159 -1266.69527293332 -0.000000049168 -1266.69527293571 -0.000000002390 -1266.69527293577 -0.000000000060 -1266.69527293589 -0.000000000123 -1266.69527293590 -0.000000000005 -1266.69527294 23 1.260508812656e+03 -8.268578632413e+03 3.086199422827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 8.18D+02 1.17D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.31D+02 2.21D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 5.95D-01 5.45D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 2.16D-04 8.45D-04. 93 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 2.25D-08 1.05D-05. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.32D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 3.11D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 761 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.213 21.239 243.460 -29.381 -10.327 254.781 472.203 75.759 422.980 -184.712 -111.417 714.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13156.400S 2017-07-11T14:46:12.000+02:00 -18.80895 -18.80633 -18.77921 -18.77806 -18.76509 -18.74935 -10.02284 -10.01007 -9.99823 -9.99267 -9.97504 -9.94960 -9.94109 -9.93912 -9.93896 -9.90741 -9.90726 -9.90668 -9.90000 -9.89964 -9.89479 -9.89473 -9.89316 -9.89275 -9.88608 -9.88395 -9.88303 -0.99664 -0.99055 -0.97620 -0.96163 -0.94828 -0.91271 -0.78516 -0.74628 -0.73686 -0.72695 -0.69802 -0.68293 -0.66442 -0.65802 -0.65113 -0.62125 -0.61414 -0.60586 -0.60284 -0.58173 -0.54878 -0.53094 -0.52429 -0.51514 -0.49030 -0.46719 -0.46403 -0.45828 -0.45119 -0.44045 -0.43270 -0.42695 -0.41445 -0.41426 -0.40418 -0.40329 -0.40033 -0.39565 -0.39080 -0.38871 -0.38570 -0.37727 -0.37555 -0.37072 -0.36475 -0.36196 -0.36031 -0.35544 -0.34849 -0.34438 -0.34040 -0.33669 -0.33391 -0.33190 -0.32730 -0.32426 -0.31624 -0.31458 -0.30822 -0.30305 -0.29743 -0.28734 -0.28226 -0.28106 -0.27026 -0.26211 -0.25545 -0.24579 -0.22276 -0.21778 -0.21519 -0.20903 -0.20153 -0.19279 -0.15118 -0.04585 -0.03458 -0.03284 -0.00702 -0.00505 0.01598 0.04657 0.06755 0.07456 0.07978 0.09215 0.09469 0.10553 0.10923 0.11339 0.11735 0.11785 0.12138 0.12174 0.12675 0.12724 0.13532 0.13811 0.13921 0.14163 0.14785 0.15013 0.15325 0.15863 0.16028 0.16270 0.16604 0.17032 0.17283 0.17418 0.17957 0.18275 0.18665 0.18947 0.19190 0.19669 0.20189 0.20722 0.20864 0.21283 0.21749 0.22070 0.22836 0.23284 0.23604 0.23842 0.24108 0.24951 0.25446 0.25956 0.26211 0.27051 0.27146 0.27645 0.27867 0.28439 0.28728 0.29101 0.29514 0.29743 0.29899 0.30689 0.31406 0.31656 0.32182 0.33085 0.33545 0.33832 0.34256 0.34496 0.35010 0.35293 0.35948 0.36545 0.37240 0.37795 0.38573 0.38956 0.39454 0.39561 0.41293 0.41701 0.41934 0.42254 0.42962 0.43647 0.44431 0.44492 0.45087 0.45983 0.46104 0.46880 0.47771 0.48707 0.49413 0.49833 0.50302 0.51355 0.51664 0.52446 0.53509 0.53746 0.54297 0.54536 0.55705 0.55946 0.57197 0.57880 0.59189 0.59414 0.61271 0.62042 0.62831 0.64082 0.65366 0.66083 0.69550 0.71069 0.71603 0.72801 0.73153 0.74414 0.75994 0.76471 0.77924 0.78136 0.79247 0.81391 0.82028 0.84782 0.85062 0.85537 0.87124 0.88665 0.89612 0.90067 0.90792 0.91132 0.92132 0.93512 0.93722 0.94706 0.96248 0.98913 0.99003 1.00783 1.01855 1.03521 1.04873 1.05271 1.05869 1.06117 1.07012 1.08365 1.08654 1.09300 1.10136 1.11171 1.11691 1.12028 1.12720 1.13273 1.13842 1.14383 1.15255 1.15929 1.16794 1.16906 1.17681 1.18560 1.19827 1.20121 1.21343 1.21830 1.23113 1.23431 1.24920 1.27848 1.30116 1.32961 1.35035 1.37431 1.37964 1.40481 1.41995 1.44283 1.66003 1.69303 1.71578 1.75938 1.77167 1.81693 22.27350 22.37755 22.42041 22.46046 22.51389 22.52895 22.54746 22.57574 22.59706 22.60614 22.62257 22.62718 22.63350 22.65332 22.66221 22.67902 22.68494 22.70591 22.76530 22.77383 22.79014 41.52030 41.52447 41.53704 41.54963 41.56963 41.58252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.237143 -0.372559 -0.201661 -0.212013 -0.434925 -0.282367 -0.536263 -0.478881 0.463313 -0.647630 0.319435 -0.309893 0.226594 -0.283059 0.372903 -0.508539 -0.060118 -0.847263 0.000946 0.153735 0.078314 -0.494771 -0.799546 -0.821792 0.219359 -0.511394 -0.506594 0.204321 0.216382 0.204260 0.211004 0.255187 0.217930 0.226001 0.227872 0.238385 0.192527 0.237430 0.243669 0.218731 0.248230 0.247712 0.265370 0.222732 0.248442 0.226069 0.223317 0.228230 0.269491 0.225805 0.251692 0.232043 0.272922 0.231312 0.424746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.237143 -0.372559 -0.201661 -0.212013 -0.010178 -0.282367 -0.115559 -0.063617 0.463313 -0.174513 0.319435 -0.083892 0.226594 -0.055187 0.372903 -0.077628 -0.060118 -0.147432 0.000946 0.153735 0.078314 0.001171 -0.063002 -0.144175 0.219359 0.235593 0.229682 0.00000 -3.79709356e-01 -1.03448615e-01 1.79667874e-02 2.75213255e+02 2.12389209e+01 2.43459987e+02 -2.93812391e+01 -1.03271242e+01 2.54781207e+02 -3.1496 -0.0006 -0.0003 0.0003 8.2552 11.0670 26.0817 31.2333 41.4827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9908 31.0638 41.3740 42.4710 54.2728 59.6088 61.1699 65.5356 73.2863 80.3279 94.2303 102.0883 104.8056 115.5190 118.2893 130.2331 137.7979 147.4364 153.6948 165.3060 178.1190 205.9450 211.2242 224.6065 235.2613 241.0812 269.5524 287.5153 317.6466 321.2055 328.8273 338.7442 364.6517 372.7060 377.2319 388.2066 399.6538 405.6025 419.9696 431.5813 459.6390 476.9428 497.9202 511.5000 518.7190 554.1172 564.8134 578.3195 587.8028 596.1173 624.0311 699.2445 729.3668 729.5854 764.4126 798.2029 806.9297 825.4064 845.1287 858.4104 863.2874 884.9288 910.4599 918.4701 925.3729 929.1010 948.4316 959.3844 974.7938 990.1432 1017.4994 1024.4629 1026.7793 1038.4354 1038.9346 1046.2939 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