Gaussian 09 GINC-KIMIK2035 CBGUSER 000030264 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12948.inp" -scrdir="/scratch/" chk=000030264.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 000030264 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 11 12 19 22 15 5 6 10 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 33 34 35 36 13 14 15 17 19 37 16 18 38 39 20 40 21 41 42 20 43 44 45 46 47 48 49 1.4215 1.3705 1.3611 1.4267 1.2471 1.4696 1.4696 1.4628 1.5296 1.0968 1.0981 1.5294 1.0979 1.0933 1.5243 1.0959 1.0975 1.5245 1.0973 1.0959 1.097 1.0955 1.5204 1.0971 1.0974 1.097 1.0947 1.391 1.3912 1.4565 1.3948 1.3949 1.0865 1.5391 1.5287 1.096 1.0961 1.395 1.0865 1.52 1.0962 1.0963 1.3948 1.0847 1.0946 1.0945 1.0947 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 19 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 4 11 11 33 1 1 1 10 10 35 1 1 13 12 12 15 12 12 19 3 3 13 15 15 15 18 18 38 13 13 20 16 16 16 21 21 41 2 2 14 17 17 19 18 18 18 44 44 45 2 2 2 47 47 48 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 12 22 6 10 10 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 15 17 17 19 37 37 13 16 16 18 38 39 38 39 39 20 40 40 21 41 42 41 42 42 14 20 20 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.7937 117.0734 111.1934 110.4757 110.4689 111.1513 109.8402 110.8368 108.0453 109.5726 107.2766 111.1429 111.0278 111.9629 109.6981 105.1791 107.6094 111.3227 109.7478 109.5448 109.7121 109.4454 106.9669 111.3441 109.6096 109.8299 109.2783 109.7093 106.9667 110.4561 109.5085 110.098 109.4904 110.0999 107.1237 110.6727 111.6102 108.7941 109.9071 108.0535 107.6826 108.7459 109.6462 111.1369 106.7696 113.9664 106.4095 120.6043 118.8544 120.5414 121.1331 119.7343 119.1326 119.7217 121.0929 119.1746 120.6826 119.4332 119.8842 113.385 107.6243 108.8219 110.0342 108.3343 108.5382 120.0048 121.732 118.2556 111.5089 109.6559 110.0274 109.4445 109.2771 106.8105 120.0051 119.9842 120.0107 119.9871 116.1814 123.8311 110.9869 110.2483 111.0201 108.1031 108.3201 108.0563 111.5611 107.1674 111.56 106.9587 112.276 106.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 22 22 19 19 19 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 1 1 14 14 1 1 13 13 12 12 17 17 12 12 15 15 12 12 37 37 3 3 3 13 13 13 15 15 15 38 38 38 39 39 39 13 13 40 40 16 16 16 41 41 41 42 42 42 2 2 14 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 12 12 19 19 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 10 35 36 13 14 14 20 47 48 49 7 23 24 7 23 24 8 25 26 8 25 26 11 33 34 11 33 34 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 35 36 1 35 36 1 35 36 15 17 15 17 19 37 19 37 3 16 3 16 20 40 20 40 2 20 2 20 18 38 39 18 38 39 21 41 42 21 41 42 21 41 42 19 43 19 43 44 45 46 44 45 46 44 45 46 17 43 17 43 179.0837 62.6812 -54.6811 119.9805 -60.0031 179.9699 0.0018 63.2849 -179.9507 -63.1837 -58.9633 -178.4816 63.1496 178.0022 58.4839 -59.885 58.9493 -63.4517 176.2501 -178.0122 59.5867 -60.7114 -174.7733 62.4809 -56.1992 61.7716 -60.9742 -179.6543 55.8112 177.4683 -65.3732 176.3945 -61.9485 55.2101 -67.0325 54.6245 171.7831 -55.7956 65.2364 -177.5193 67.3718 -171.5962 -54.3519 -177.1557 -56.1238 61.1206 -52.3154 68.3448 -174.1223 -173.9932 -53.333 64.1999 68.9271 -170.4128 -52.8798 52.3186 -68.3524 174.1243 -68.907 170.422 52.8988 174.1123 53.4413 -64.0819 59.2609 177.4954 -65.3213 -177.0082 -58.7736 58.4096 -59.7621 58.4725 175.6558 0.035 -179.9887 -179.9817 -0.0054 179.994 -1.2137 0.0104 178.8026 30.0008 -150.0194 -149.9756 30.0041 0.0011 -178.9771 179.9778 0.9997 -179.9791 -0.011 1.2054 -178.8265 -29.1037 92.834 -149.7321 150.9163 -87.146 30.288 -178.6666 -57.2865 59.9114 60.7495 -177.8704 -60.6725 -57.7629 63.6172 -179.1849 -0.0018 -179.7883 179.0115 -0.775 -60.1816 -179.9326 60.3534 178.3156 58.5645 -61.1495 61.6753 -58.0758 -177.7897 179.9748 -0.2557 0.0068 179.7762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 14992 LenP2D= 46110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00277 0.00378 0.00490 0.00512 0.00574 0.00636 0.00667 0.00775 0.01022 0.01210 0.01340 0.01940 0.02123 0.02157 0.02157 0.02168 0.02176 0.02199 0.02215 0.02267 0.02359 0.02729 0.03037 0.03528 0.03623 0.04016 0.04114 0.04544 0.04574 0.04665 0.04858 0.04956 0.05083 0.05233 0.05347 0.05557 0.05582 0.05625 0.05681 0.05942 0.06072 0.06149 0.06383 0.06878 0.07988 0.08053 0.08089 0.08267 0.08580 0.08968 0.09221 0.09331 0.09494 0.09603 0.10133 0.10726 0.11471 0.11991 0.12197 0.12382 0.12673 0.13218 0.14528 0.15508 0.15700 0.15922 0.15972 0.16001 0.16013 0.16019 0.16052 0.16107 0.16211 0.16328 0.20621 0.21555 0.21801 0.22132 0.22371 0.23123 0.23529 0.24087 0.24662 0.25046 0.25343 0.25814 0.28238 0.28456 0.28686 0.28930 0.29450 0.29616 0.29703 0.29821 0.30548 0.31412 0.32653 0.33679 0.33854 0.33911 0.33980 0.33990 0.34023 0.34061 0.34084 0.34126 0.34135 0.34145 0.34158 0.34185 0.34204 0.34219 0.34252 0.34265 0.34282 0.34316 0.34332 0.34356 0.34443 0.34651 0.34705 0.34914 0.35356 0.35602 0.36391 0.36674 0.37491 0.39321 0.40175 0.41577 0.43233 0.45741 0.46070 0.46699 0.47357 0.48380 0.53697 0.55096 0.73294 0.84210 RFO step: Lambda=-3.04803650D-08. 1 2 0.00057189 0.00000016 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.79806 2.62111 2.64256 2.77234 2.39491 2.81843 2.80611 2.79373 2.91089 2.08045 2.12352 2.91722 2.12368 2.09238 2.92225 2.09171 2.09286 2.92295 2.09299 2.09345 2.09846 2.09214 2.89431 2.09442 2.11114 2.09936 2.09241 2.73046 2.67095 2.82841 2.68463 2.67021 2.06313 2.91869 2.91268 2.09521 2.09972 2.65819 2.06652 2.91633 2.08813 2.09052 2.67769 2.06497 2.09183 2.08876 2.09213 2.09153 2.07787 2.09144 2.06973 2.05503 1.94212 1.97211 1.97653 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2.09937 2.09240 2.73043 2.67097 2.82844 2.68461 2.67021 2.06312 2.91866 2.91268 2.09525 2.09967 2.65820 2.06651 2.91633 2.08816 2.09049 2.67768 2.06497 2.09183 2.08875 2.09213 2.09153 2.07787 2.09144 2.06979 2.05505 1.94219 1.97213 1.97659 1.93027 1.90717 1.92050 1.93416 1.90006 1.87078 1.93020 1.94705 1.89693 1.89860 1.91611 1.87405 1.93762 1.90394 1.89720 1.93281 1.91454 1.87637 1.93526 1.89282 1.91063 1.90986 1.93297 1.88105 1.92330 1.90647 1.93433 1.90605 1.92634 1.86624 1.98156 1.89147 1.96700 1.85237 1.89799 1.86645 1.89067 1.89946 1.91068 1.92601 1.91456 1.92205 2.05319 2.12965 2.10005 2.15330 2.03904 2.09056 2.10441 2.12684 2.05194 2.14537 2.08136 2.05636 1.97406 1.91166 1.89768 1.92294 1.90341 1.84974 2.15545 2.07103 2.05657 1.95531 1.90412 1.90530 1.92776 1.92380 1.84408 2.00406 2.17560 2.10352 2.06361 2.09428 2.12527 1.94354 1.93924 1.94135 1.87949 1.87824 1.87901 1.94097 1.83321 1.94054 1.91590 1.91582 1.91586 3.13289 1.03842 -1.06313 -3.13861 -0.02291 3.14067 -0.00449 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3.13925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.002645 0.000572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116652e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 11 12 19 22 15 5 6 10 7 23 24 8 25 26 9 27 28 9 29 30 31 32 11 33 34 35 36 13 14 15 17 19 37 16 18 38 39 20 40 21 41 42 20 43 44 45 46 47 48 49 1.4807 1.387 1.3984 1.4671 1.2673 1.4914 1.4849 1.4784 1.5404 1.1009 1.1237 1.5437 1.1238 1.1072 1.5464 1.1069 1.1075 1.5468 1.1076 1.1078 1.1105 1.1071 1.5316 1.1083 1.1172 1.1109 1.1073 1.4449 1.4134 1.4967 1.4206 1.413 1.0918 1.5445 1.5413 1.1087 1.1111 1.4067 1.0936 1.5433 1.105 1.1063 1.417 1.0927 1.1069 1.1053 1.1071 1.1068 1.0996 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 19 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 4 4 4 11 11 33 1 1 1 10 10 35 1 1 13 12 12 15 12 12 19 3 3 13 15 15 15 18 18 38 13 13 20 16 16 16 21 21 41 2 2 14 17 17 19 18 18 18 44 44 45 2 2 2 47 47 48 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 22 22 22 12 22 6 10 10 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 14 14 15 17 17 19 37 37 13 16 16 18 38 39 38 39 39 20 40 40 21 41 42 41 42 42 14 20 20 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.587 117.7447 111.2754 112.9936 113.2466 110.5962 109.2739 110.037 110.8234 108.8674 107.1805 110.5924 111.5539 108.6854 108.7852 109.783 107.3787 111.0155 109.0891 108.7024 110.74 109.6964 107.5078 110.8871 108.451 109.4712 109.4264 110.7498 107.7727 110.1972 109.2309 110.8292 109.2113 110.3706 106.9266 113.5331 108.3697 112.7022 106.1343 108.7471 106.942 108.3221 108.829 109.4787 110.3558 109.6957 110.1254 117.6414 122.0152 120.3263 123.3747 116.8258 119.7835 120.5737 121.8578 117.5685 122.921 119.2485 117.8249 113.1013 109.5414 108.7184 110.1754 109.0578 105.9867 123.4997 118.6607 117.8316 112.0337 109.0966 109.1634 110.4561 110.2226 105.6586 114.8242 124.6532 120.5223 118.2366 119.994 121.7684 111.3598 111.1106 111.2286 107.6859 107.6153 107.6591 111.2088 105.0343 111.1839 109.7736 109.7687 109.7716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 22 22 19 19 19 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 1 1 14 14 1 1 13 13 12 12 17 17 12 12 15 15 12 12 37 37 3 3 3 13 13 13 15 15 15 38 38 38 39 39 39 13 13 40 40 16 16 16 41 41 41 42 42 42 2 2 14 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 11 11 11 12 12 19 19 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 10 35 36 13 14 14 20 47 48 49 7 23 24 7 23 24 8 25 26 8 25 26 11 33 34 11 33 34 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 1 35 36 1 35 36 1 35 36 15 17 15 17 19 37 19 37 3 16 3 16 20 40 20 40 2 20 2 20 18 38 39 18 38 39 21 41 42 21 41 42 21 41 42 19 43 19 43 44 45 46 44 45 46 44 45 46 17 43 17 179.5214 59.5174 -60.8943 -179.8255 -1.3262 179.9439 -0.258 61.2902 179.9738 -61.358 -59.911 177.8318 60.4052 171.3813 49.1241 -68.3025 60.0146 -61.2019 -179.405 -171.4128 67.3706 -50.8324 -86.9259 155.4293 37.2808 145.392 27.7472 -90.4013 56.4473 178.7496 -64.2986 177.7925 -59.9053 57.0465 -64.5656 57.7367 174.6885 -56.7257 63.4465 -179.2139 66.1168 -173.711 -56.3715 -176.6494 -56.4772 60.8624 -53.3115 66.6663 -175.7768 -174.6498 -54.6721 62.8849 66.8457 -173.1766 -55.6196 53.3374 -66.6521 176.0722 -66.2523 173.7582 56.4825 175.0798 55.0902 -62.1854 73.6041 -167.3514 -45.8438 -167.4612 -48.4167 73.0909 -52.7194 66.3251 -172.1673 -4.2389 177.2236 177.2353 -1.3022 -178.0367 1.9616 0.4231 -179.5786 -14.2445 166.6247 164.2517 -14.8791 1.3561 -179.6961 -177.2367 1.7112 -179.6911 0.5017 0.3104 -179.4968 9.1988 132.5166 -112.0898 -171.6375 -48.3197 67.0739 -178.371 -55.7487 59.2562 58.6619 -178.7157 -63.7109 -57.2742 65.3482 -179.647 -0.4817 179.1707 -179.4377 0.2147 -59.7686 -179.8126 60.2655 178.3842 58.3403 -61.5816 61.999 -58.0449 -177.9668 179.7306 0.0846 -0.4822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764635 0.000000 2.669254 6.343992 0.000000 2.831929 7.480448 3.605992 0.000000 4.145807 8.789571 4.712386 1.469605 0.000000 3.438039 7.789013 3.777231 1.469610 2.425091 0.000000 5.072152 9.828055 4.824907 2.474192 1.529595 2.900656 0.000000 4.492488 8.913976 3.883463 2.473893 2.900236 1.529380 2.504342 0.000000 5.464545 10.097602 4.935860 2.922564 2.521668 2.521928 1.524312 1.524454 0.000000 2.391939 6.584479 4.221902 1.462756 2.409015 2.408918 3.773248 3.772908 4.291499 0.000000 1.421510 5.185912 3.737808 2.453864 3.759993 2.895454 4.924597 4.278755 5.204989 1.520381 0.000000 1.370484 3.652921 2.874630 4.118144 5.482435 4.461754 6.312354 5.418783 6.563420 3.671757 2.378086 0.000000 2.398749 4.150711 2.351642 4.738545 6.115349 4.822260 6.659810 5.454092 6.721515 4.659224 3.457864 1.390959 0.000000 2.377751 2.386908 4.244332 5.124314 6.439743 5.525047 7.443919 6.641432 7.757406 4.336296 2.957233 1.391158 2.415929 0.000000 2.842514 5.607068 1.247073 4.364955 5.640928 4.295854 5.866751 4.540517 5.798308 4.741389 3.876515 2.480122 1.456482 3.755679 0.000000 4.281601 6.500958 2.410459 5.432965 6.662571 5.010458 6.650113 4.930420 6.272755 5.973077 5.118952 3.822163 2.593044 4.966270 1.539076 0.000000 3.666958 3.658418 3.546904 6.112886 7.504254 6.109845 8.037583 6.708090 8.033955 5.946694 4.627024 2.409296 1.394793 2.789708 2.458613 2.978738 0.000000 4.971753 7.863336 2.845258 5.300067 6.344208 4.637498 6.032670 4.127782 5.402169 6.150988 5.600555 4.875295 3.860840 6.134715 2.563857 1.528701 4.463146 0.000000 3.653309 1.361109 5.006450 6.416638 7.770970 6.678573 8.698441 7.704612 8.918764 5.697318 4.265983 2.409421 2.789603 1.394915 4.245975 5.178070 2.415866 6.530553 0.000000 4.152643 2.386566 4.727537 6.835912 8.234817 6.928733 8.958863 7.733591 9.040508 6.382858 4.952963 2.782265 2.416065 2.416104 3.741621 4.349549 1.394971 5.813145 1.394811 0.000000 6.414253 8.847901 4.333106 6.706931 7.704857 5.882920 7.275074 5.230924 6.455343 7.568751 6.976754 6.188623 5.064623 7.354907 3.906807 2.520195 5.365280 1.520039 7.565058 6.676674 0.000000 6.014697 1.426658 7.258452 8.757242 10.102959 8.968791 11.070451 10.010787 11.265094 7.937535 6.500709 4.786522 4.965184 3.670856 6.379543 7.037646 4.102939 8.478142 2.378140 2.708212 9.286579 0.000000 4.255773 8.794445 4.990153 2.111126 1.096805 3.376394 2.140565 3.887264 3.454501 2.646383 4.028590 5.615744 6.355923 6.478196 5.988426 7.156763 7.736802 6.981570 7.837643 8.389083 8.404066 10.138437 0.000000 4.799757 9.250908 5.639192 2.124528 1.098099 2.716562 2.161214 3.323311 2.819791 2.673148 4.109243 6.127163 6.849709 6.967318 6.464965 7.438290 8.214456 7.080372 8.312883 8.864158 8.377808 10.589782 1.767535 0.000000 4.169606 8.252110 4.842737 2.126736 2.721716 1.097889 3.329183 2.162472 2.824659 2.673444 3.290703 5.182055 5.659595 6.083735 5.266335 5.919678 6.891454 5.515948 7.243928 7.597138 6.645174 9.452569 3.723452 2.551714 0.000000 3.007449 7.009234 3.332410 2.134726 3.389057 1.093346 3.877902 2.100016 3.426621 2.694242 2.555112 3.767130 4.000350 4.835882 3.558931 4.196961 5.204476 3.992881 5.871156 6.026821 5.221322 8.114166 4.224379 3.734156 1.768349 0.000000 6.048653 10.791481 5.860913 3.416528 2.161800 3.880514 1.095886 3.453168 2.156705 4.565136 5.846600 7.325516 7.721461 8.411756 6.936459 7.713871 9.103962 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5.927343 8.017311 8.145927 7.282520 10.346679 2.516907 2.484156 4.159687 4.975032 0.000000 4.310180 8.100534 4.287801 2.763413 2.166414 3.359739 1.107494 2.832785 2.184556 4.079585 4.477574 5.168481 5.592567 6.049950 5.250016 6.490085 6.776007 6.683126 7.147947 7.485049 8.103681 9.333025 2.492932 3.091123 4.053652 4.178699 1.785866 0.000000 5.474119 8.945580 6.439204 2.751363 3.349131 2.166114 2.823835 1.107562 2.181446 4.071709 4.860624 6.521390 7.395730 7.050051 7.364279 8.769710 8.590655 9.055309 8.298693 9.016178 10.543084 10.297731 4.178196 4.027194 3.090010 2.475626 3.848277 2.669799 0.000000 6.491406 10.354598 7.315535 3.443410 3.932319 2.179548 3.505956 1.107808 2.198600 4.640177 5.817171 7.709903 8.569851 8.341359 8.374435 9.732836 9.866216 9.810923 9.670397 10.383880 11.290512 11.756763 4.980556 4.142584 2.483369 2.520021 4.360432 3.855625 1.789685 0.000000 5.964708 10.439201 5.872253 3.384662 2.836664 2.836386 2.180741 2.180810 1.110455 4.645524 5.836354 7.198825 7.691567 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4.604671 4.859651 5.165325 4.755661 5.799456 1.788309 0.000000 2.118570 4.683833 4.773271 3.459576 4.280173 4.536643 5.602010 5.808327 6.386358 2.182593 1.110935 2.748496 4.102940 2.777728 4.889589 6.313760 5.062163 7.214701 4.109084 5.104213 8.639411 6.122889 3.947800 4.715458 4.966033 4.414134 6.325544 5.585771 5.794944 6.641370 6.767596 7.342996 2.387796 2.550336 0.000000 2.124096 4.745362 4.608257 2.679666 3.604012 3.826726 4.561010 4.745169 5.356770 2.171387 1.107257 2.766635 4.120430 2.822228 4.866518 6.392932 5.105966 7.299057 4.166544 5.162216 8.772367 6.188748 3.356873 4.411022 4.609640 3.746532 5.399301 4.260152 4.457846 5.667436 5.992496 6.161987 2.543809 3.084783 1.818428 0.000000 2.736546 2.523448 5.116796 4.866331 5.501989 6.095273 6.520204 7.044553 7.532046 4.039111 2.522458 2.195133 3.481733 1.091764 4.778359 6.073526 3.891227 7.325561 2.148599 3.427509 8.611354 3.988317 4.898383 6.219489 6.773150 5.977452 7.172279 6.141944 6.715942 7.980944 8.143103 8.309909 4.367712 4.576715 2.271141 2.313763 0.000000 4.749168 6.425987 3.209386 7.331623 6.555653 8.741227 7.368668 9.425313 8.845896 6.930165 6.184996 4.129364 2.799540 5.099088 2.181828 1.108735 2.836675 2.187184 5.100774 4.127501 2.800772 6.941320 5.491870 6.719682 8.931239 9.366262 7.088135 7.389258 9.532214 10.471887 9.041126 9.521511 7.918147 6.554821 6.407077 6.749298 6.116147 0.000000 4.989909 6.591677 3.091480 7.293255 6.403416 8.701494 6.874072 9.115900 8.411774 7.211270 6.454911 4.332648 2.921100 5.307469 2.172914 1.111121 2.885727 2.174552 5.260394 4.213408 2.773208 7.059953 5.334668 6.758875 9.033769 9.388333 6.501651 6.712670 9.094722 10.193682 8.742631 8.914001 8.261332 7.041587 6.913789 6.782748 6.350177 1.772702 0.000000 4.584272 4.630653 3.955544 7.416942 6.938838 8.900172 7.647726 9.516876 9.153965 7.022185 5.886349 3.435582 2.168945 3.893676 2.710148 2.519138 1.093555 4.034436 3.406404 2.147296 4.655414 4.938592 5.847088 7.440082 9.355251 9.357181 7.580305 7.343924 9.359609 10.612952 9.607271 9.755018 7.927753 6.991208 6.078542 6.119923 4.984459 2.316694 2.211642 0.000000 5.316779 8.438306 2.622519 6.743419 5.487232 7.937666 5.786929 8.213701 7.202632 6.929724 6.711114 5.320038 4.235529 6.628614 2.780831 2.170508 4.908987 1.104993 7.045119 6.306522 2.189659 9.176518 4.620724 5.527962 8.037875 8.831516 5.107297 5.961970 8.441218 9.193304 7.281476 7.669130 8.031004 6.561023 7.351171 7.196043 7.505675 3.093301 2.532115 4.554697 0.000000 5.125098 8.333901 2.786825 6.817558 5.693654 8.013246 6.390346 8.584198 7.729380 6.672375 6.487040 5.185472 4.176367 6.491706 2.809778 2.172308 4.896899 1.106255 6.950727 6.267558 2.187627 9.105908 4.831169 5.509360 7.954342 8.841616 5.854710 6.737579 8.938951 9.529099 7.660883 8.388660 7.713801 6.071796 6.912573 7.198003 7.339776 2.538000 3.087108 4.615328 1.762009 0.000000 5.330129 2.796190 5.826576 8.214248 8.157041 9.659722 8.929259 10.362401 10.329080 7.631472 6.203597 3.944171 3.468782 3.456875 4.693622 4.926645 2.170155 6.462741 2.198247 1.092736 7.091461 2.599426 7.157441 8.810960 10.264941 9.855616 9.118812 8.456119 10.024219 11.432235 10.922756 10.943226 8.306228 7.823662 6.126563 6.189740 4.337007 4.602073 4.635922 2.463565 6.945424 6.936903 0.000000 7.015836 9.002512 4.840076 9.151797 8.089516 10.435920 8.693667 10.976605 10.109626 8.925330 8.458305 6.628200 5.309714 7.692813 4.277811 2.827511 5.355136 2.202584 7.693949 6.625020 1.106948 9.397989 7.134764 8.022005 10.456007 11.216538 8.116788 8.871747 11.220185 11.963671 10.119787 10.682713 9.954805 8.387642 8.755447 9.083081 8.694476 2.616483 3.135682 4.598339 3.116013 2.561046 6.921652 0.000000 7.457367 10.110833 4.911373 9.073392 7.817106 10.227086 8.183160 10.577536 9.512045 9.098061 8.874821 7.323657 6.084565 8.546667 4.765164 3.521275 6.406663 2.198209 8.742953 7.772936 1.105323 10.637388 6.989602 7.658258 10.180243 11.126625 7.425085 8.453219 10.893982 11.506304 9.432681 9.973790 10.165969 8.550208 9.345441 9.476722 9.497244 3.815781 3.791588 5.741810 2.536122 2.531334 8.185567 1.786194 0.000000 7.161634 9.106549 4.747128 9.096678 7.943478 10.377375 8.253450 10.685074 9.706161 9.123352 8.636286 6.739362 5.361321 7.814999 4.261436 2.829489 5.372085 2.201050 7.786189 6.668596 1.107107 9.473955 6.992448 8.034091 10.520159 11.209152 7.586415 8.289946 10.822635 11.693709 9.829967 10.118304 10.207449 8.754089 9.113428 9.084406 8.841377 3.169131 2.587675 4.542929 2.559350 3.113913 6.937070 1.786828 1.786017 0.000000 6.419462 2.133559 7.655761 9.173679 9.463693 10.508419 10.376220 11.367439 11.627637 8.353671 6.842263 5.141150 5.228370 4.088045 6.631771 7.064407 4.224807 8.588568 2.777066 2.875229 9.271309 1.106788 8.585793 10.121814 11.139709 10.461262 10.759484 9.893892 10.973967 12.362928 12.244756 12.309545 8.759520 8.626904 6.434627 6.750221 4.488314 6.612817 6.936515 4.736644 9.120987 8.895989 2.390418 8.985036 10.354246 9.217651 0.000000 6.865184 2.048948 8.492166 9.239043 9.753130 10.451996 10.575788 11.244024 11.693766 8.482994 6.965146 5.719383 6.146123 4.417241 7.624801 8.298055 5.357716 9.824859 3.326203 3.961176 10.649910 1.099562 9.001612 10.521483 11.197141 10.250591 11.101898 9.984660 10.718902 12.179018 12.410750 12.322325 8.728640 8.956921 6.561424 6.626591 4.444865 8.008060 8.143450 6.033908 10.218615 10.132757 3.693522 10.480289 11.720547 10.571050 1.804837 0.000000 6.428120 2.133215 7.560418 8.938650 9.206534 10.258448 9.884248 10.901108 11.133080 8.376135 6.855389 5.138406 5.220824 4.087361 6.607332 7.120018 4.224868 8.655506 2.777142 2.879153 9.385065 1.106743 8.352762 10.015211 11.024326 10.233751 10.272254 9.237961 10.366109 11.910106 11.873928 11.681755 8.831057 8.825387 6.695774 6.512715 4.489195 6.921853 6.782081 4.734897 8.998272 9.121501 2.397752 9.288800 10.468832 9.172884 1.810652 1.804778 0.000000 0.2788967 0.1572616 0.1067109 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= 264 264 264 264 264 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 87279 LenC2= 14541 LenP2D= 44168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.06D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.700993795087 -980.843799423214 -0.142805628127 -980.909069200438 -0.065269777224 -978.429423179628 2.479646020810 -980.985416798951 -2.555993619323 -981.136838509048 -0.151421710098 -981.169807293999 -0.032968784951 -981.171883833741 -0.002076539741 -981.172671449912 -0.000787616171 -981.172709611960 -0.000038162048 -981.173139253624 -0.000429641664 -981.173138278428 0.000000975196 -981.173140487327 -0.000002208899 -981.173140802299 -0.000000314972 -981.173141005193 -0.000000202895 -981.173141013647 -0.000000008454 -981.173141014160 -0.000000000513 -981.173141014311 -0.000000000151 -981.173141014283 0.000000000027 -981.173141014 19 9.777905487262e+02 -6.031021612374e+03 2.200575223522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39186241e+00 -1.92323371e-01 -1.29006614e+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 8 8 8 7 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 0.012762633 -0.009740411 0.021453612 -0.001529411 0.033349847 -0.003014543 0.024056063 0.003457758 0.015866743 0.000981801 0.001116139 -0.001267788 0.001083121 -0.008187407 0.010845111 0.003543399 -0.017163998 0.008217537 0.002663060 0.000188873 0.002712640 0.003062528 -0.002479166 0.000675250 0.002753878 -0.002031149 -0.000562611 -0.006449349 -0.013959216 0.012063472 -0.000837120 0.028177931 -0.012288520 -0.006966537 0.019684826 -0.002101802 0.003453134 -0.024619106 0.000793224 -0.008313220 0.013884883 -0.002856099 0.008990305 -0.016781948 -0.001337285 -0.001396312 0.010644121 -0.005088742 -0.012316694 0.003674693 -0.002962085 0.001215690 0.001059951 0.005700379 0.000015637 -0.011223941 0.000603669 -0.000921723 -0.027560950 0.003076510 0.001910906 -0.002790308 -0.001933364 -0.020603653 0.005366153 -0.003437113 -0.004805725 0.004596966 0.003795869 0.008025546 0.009492896 -0.011567151 0.006107621 0.008411537 -0.013349385 -0.008934323 0.002488620 0.000151186 0.006070658 0.004696007 0.002666084 -0.004241625 -0.001987471 0.004191977 -0.005020816 -0.001052420 0.004487494 -0.000025387 -0.003930156 -0.007443672 0.004451516 0.003987632 -0.006215101 0.005256377 -0.005154869 0.001550932 0.001740180 0.009558372 -0.013900624 -0.000394735 0.003136768 0.004816872 -0.006480787 0.008602306 -0.004933584 0.002642402 -0.006023907 -0.005946417 0.000387583 0.004945788 -0.000471196 -0.004591325 -0.007055073 0.004215352 -0.007048736 -0.003095265 -0.004285435 0.002644952 -0.005201927 0.000221749 0.003126543 0.005620765 -0.003220060 0.002694936 0.003325677 0.004803142 -0.006372131 0.002068808 -0.000840058 -0.003196137 -0.005799920 0.003935995 0.005961277 -0.004054713 -0.001910671 -0.004023948 -0.002004767 -0.006557346 -0.000979581 -0.007721188 0.004311341 -0.000353373 0.006458352 -0.000626375 0.000200901 -0.008376389 -0.003039113 0.033349847 0.008408978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -981.211298099023 -981.211318931054 -0.000020832031 -981.211318918299 0.000000012755 -981.211318980798 -0.000000062499 -981.211318987854 -0.000000007056 -981.211318991625 -0.000000003771 -981.211318991809 -0.000000000184 -981.211318991823 -0.000000000014 -981.211318992 8 9.762702283294e+02 -5.887585181163e+03 2.129852072725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804698 -18.789632 -18.734489 -13.969776 -9.978783 -9.976573 -9.975093 -9.959966 -9.948004 -9.919859 -9.916114 -9.914709 -9.911203 -9.906993 -9.902783 -9.894831 -9.882557 -9.880809 -9.877140 -9.875981 -9.873657 -9.866240 -0.980696 -0.971016 -0.929271 -0.822676 -0.783687 -0.715156 -0.712720 -0.698932 -0.687578 -0.659315 -0.656092 -0.652383 -0.622845 -0.585023 -0.563842 -0.548077 -0.539713 -0.524946 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0.333516 0.341815 0.344939 0.345724 0.351083 0.361090 0.362030 0.365438 0.376874 0.379167 0.385587 0.386716 0.397597 0.398381 0.404434 0.414570 0.416614 0.422944 0.433583 0.440376 0.446894 0.455341 0.456369 0.469100 0.474181 0.475799 0.492038 0.494200 0.500554 0.505361 0.512233 0.523308 0.538959 0.544828 0.555858 0.566544 0.573585 0.608756 0.610817 0.639788 0.655473 0.674092 0.690279 0.703540 0.724039 0.742413 0.765614 0.790789 0.799638 0.823007 0.823558 0.845365 0.857295 0.861382 0.864581 0.874286 0.887831 0.900344 0.905743 0.921956 0.925272 0.959811 0.963452 0.970731 0.981261 0.989930 0.998506 1.003855 1.023965 1.031793 1.038458 1.048752 1.050163 1.062062 1.086407 1.090712 1.102113 1.108893 1.119130 1.122829 1.124848 1.126895 1.140826 1.150083 1.152233 1.160756 1.179112 1.183830 1.189820 1.211682 1.215466 1.238530 1.259565 1.279440 1.327400 1.358509 1.386780 1.408572 1.427553 1.477718 1.490281 1.563523 1.593751 1.715754 1.762901 1.845857 22.295851 22.494867 22.503666 22.517152 22.537023 22.556485 22.570649 22.609373 22.614982 22.619191 22.652313 22.663610 22.681517 22.689419 22.707447 22.713657 22.723708 22.788726 31.567277 41.539814 41.564618 41.589409 29.116375 29.115262 29.116599 22.049307 15.956271 15.955905 15.956209 15.958272 15.958020 15.953982 15.957195 15.953228 15.953766 15.952455 15.958660 15.955815 15.958399 15.957455 15.957697 15.957873 15.958585 15.957752 2.541139 2.522193 2.629122 1.699892 1.594661 1.567297 1.438026 1.513459 1.639050 1.618704 1.435536 1.622765 1.506852 1.574217 1.675167 1.507839 1.392818 1.477155 1.493678 1.354782 1.695327 1.180922 1.466862 1.423171 1.107748 1.228070 1.465002 0.899751 1.162344 1.220517 1.182540 1.391205 1.396024 1.213274 1.230763 1.270673 1.121564 1.089632 1.142672 1.578087 1.371430 1.455950 1.376726 1.394495 1.398888 1.368043 1.530227 1.742186 1.829292 1.452230 1.912790 1.138443 1.192747 1.517933 1.120582 1.383942 1.501945 1.729442 1.761880 2.400770 1.669593 1.876865 1.610142 1.840239 1.952400 2.065610 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2.790420 2.852004 2.907201 2.702152 2.744932 2.704943 2.783744 2.889929 3.013359 3.008982 3.021679 2.828761 2.860115 3.008837 2.981762 2.939793 2.645327 2.667967 2.812680 2.767169 2.675522 2.741215 2.770571 2.773047 2.614324 2.591874 2.684057 2.772573 2.701382 2.699573 2.787354 2.776402 2.791075 2.885952 2.727252 2.868539 2.732838 2.685464 2.693223 3.037526 2.803979 2.877291 2.750833 2.847186 2.749945 2.886171 2.965080 3.005294 3.198524 4.038130 5.156573 5.335589 5.428964 57.410387 57.407018 57.392748 57.409993 57.410656 57.413932 57.404928 57.411250 57.398617 57.397503 57.394272 57.394046 57.376614 57.374290 57.386182 57.395684 57.397836 57.382792 80.072636 105.842372 105.843024 105.842903 9.762702283294D+02 PT19113.900S Mon May 1 21:55:24 2017 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 O O O N 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 -0.216735 -0.230998 -0.174156 -0.011726 -0.374976 -0.353768 -0.404485 -0.424950 -0.413733 -0.366259 -0.347425 0.301206 0.181192 -0.539900 0.070843 -0.472273 -0.362031 -0.368607 0.379477 -0.434386 -0.697691 -0.563198 0.218534 0.166076 0.172388 0.208857 0.188280 0.222645 0.239898 0.181992 0.187350 0.214741 0.174788 0.231653 0.200238 0.223148 0.267833 0.218902 0.215842 0.251505 0.211431 0.230480 0.253108 0.208118 0.224430 0.207286 0.226961 0.253205 0.224893 0.00000 -9.97657 -9.97509 -9.95997 -9.94800 -9.91986 -9.91611 -9.91471 -9.91120 -9.90699 -9.90278 -9.89483 -9.88256 -9.88081 -9.87714 -9.87598 -9.87366 -9.86624 -0.98070 -0.97102 -0.92927 -0.82268 -0.78369 -0.71516 -0.71272 -0.69893 -0.68758 -0.65932 -0.65609 -0.65238 -0.62284 -0.58502 -0.56384 -0.54808 -0.53971 -0.52495 -0.52023 -0.49716 -0.48074 -0.47201 -0.45403 -0.44179 -0.43583 -0.42280 -0.42238 -0.41223 -0.40316 -0.39474 -0.39030 -0.38971 -0.38141 -0.37634 -0.36622 -0.35978 -0.35853 -0.35702 -0.34591 -0.34220 -0.33367 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AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030264 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18095.inp" -scrdir="/scratch/" chk=000030264-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 000030264 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000062 0.073717 0.024667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1800.2515392740 274 636 274 83 83 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817723 0.000000 2.718269 6.529485 0.000000 3.071105 7.284910 4.389757 0.000000 3.145417 7.738554 3.411707 1.491447 0.000000 4.520590 8.558736 5.737932 1.484930 2.456957 0.000000 4.364884 8.619970 4.167262 2.492695 1.540378 2.934125 0.000000 5.472636 9.386671 6.273200 2.490102 2.934688 1.543726 2.536805 0.000000 5.547392 9.767975 5.636593 2.944058 2.544124 2.545222 1.546388 1.546756 0.000000 2.442125 6.532624 4.404672 1.478378 2.476413 2.474578 3.824650 3.825525 4.368937 0.000000 1.480668 5.002622 4.089380 2.517848 3.285173 3.761393 4.533703 4.902285 5.383020 1.531600 0.000000 1.387031 3.684247 2.996974 4.353172 4.374592 5.810719 5.411093 6.662817 6.701417 3.746178 2.466096 0.000000 2.423047 4.256451 2.430668 5.287837 4.921972 6.771206 5.810890 7.490180 7.250503 4.856039 3.782480 1.444898 0.000000 2.449531 2.368801 4.396427 5.089738 5.431409 6.453172 6.424487 7.336239 7.604964 4.355252 2.846795 1.413406 2.479473 0.000000 2.913280 5.752192 1.267332 5.273486 4.507519 6.702091 5.289495 7.306860 6.781459 5.068162 4.393283 2.589845 1.496731 3.871537 0.000000 4.425052 6.612826 2.429894 6.743272 5.840898 8.135403 6.495434 8.678442 7.998652 6.551426 5.904024 3.950170 2.604568 5.075252 1.544505 0.000000 3.698507 3.740423 3.679095 6.608756 6.303607 8.091950 7.104670 8.778689 8.561933 6.134770 4.906591 2.441031 1.420643 2.800219 2.524048 2.945583 0.000000 5.285772 8.096914 2.793220 7.107073 5.969336 8.368483 6.498023 8.818026 7.926177 7.065183 6.724745 5.141019 3.947892 6.397191 2.574734 1.541324 4.477047 0.000000 3.734350 1.398385 5.174764 6.459526 6.704137 7.835889 7.603156 8.648980 8.855271 5.765682 4.259584 2.454795 2.861871 1.413013 4.357015 5.234165 2.423325 6.706542 0.000000 4.237798 2.493323 4.899608 7.134881 7.094315 8.583485 7.918109 9.317101 9.300675 6.545870 5.133516 2.851601 2.490545 2.457264 3.841064 4.344975 1.406654 5.879434 1.416973 0.000000 6.753463 9.082580 4.323334 8.648451 7.487840 9.897876 7.936601 10.308740 9.349241 8.592774 8.207858 6.467016 5.158780 7.623854 3.944650 2.557739 5.362404 1.543255 7.729326 6.710612 0.000000 6.145630 1.467062 7.554988 8.701748 9.075660 9.995912 9.898309 10.774964 11.100060 7.978215 6.447088 4.905627 5.170929 3.716739 6.628062 7.233203 4.294684 8.766166 2.453130 2.890110 9.562569 0.000000 2.363423 6.972132 2.361458 2.126132 1.100928 3.405615 2.188724 3.939742 3.506140 2.645235 2.961566 3.464686 3.859422 4.647954 3.414150 4.778568 5.243527 5.030788 5.841902 6.106917 6.564441 8.252847 0.000000 3.713242 8.484174 3.687705 2.153050 1.123721 2.723945 2.180601 3.335606 2.817694 2.815349 3.873622 4.998754 5.451542 6.130381 4.857347 6.061270 6.867511 5.968309 7.411009 7.745128 7.450459 9.823952 1.790433 0.000000 4.975920 9.266863 5.971536 2.166582 2.751910 1.123802 3.356257 2.182507 2.830643 2.828752 4.307706 6.338666 7.220397 7.085837 7.005762 8.362947 8.592670 8.439501 8.485566 9.175204 9.942887 10.710984 3.742851 2.537124 0.000000 4.869672 8.451636 6.497378 2.117660 3.408130 1.107239 3.935222 2.183142 3.504376 2.649010 3.811722 6.092595 7.214831 6.511524 7.347135 8.833280 8.467798 9.195923 7.893342 8.793963 10.736407 9.903801 4.228009 3.725915 1.797841 0.000000 4.834317 9.136033 3.961233 3.442940 2.170986 3.927740 1.106888 3.504827 2.197458 4.634350 5.274886 5.782156 5.917595 6.927103 5.139865 6.144357 7.184138 5.927343 8.017311 8.145927 7.282519 10.346680 2.516907 2.484156 4.159687 4.975033 0.000000 4.310179 8.100534 4.287800 2.763413 2.166413 3.359740 1.107494 2.832785 2.184556 4.079584 4.477574 5.168481 5.592566 6.049949 5.250015 6.490085 6.776007 6.683125 7.147948 7.485048 8.103680 9.333026 2.492931 3.091123 4.053652 4.178699 1.785866 0.000000 5.474118 8.945581 6.439205 2.751363 3.349132 2.166114 2.823835 1.107562 2.181446 4.071709 4.860623 6.521390 7.395730 7.050051 7.364279 8.769711 8.590655 9.055308 8.298693 9.016178 10.543084 10.297732 4.178196 4.027194 3.090009 2.475626 3.848278 2.669799 0.000000 6.491406 10.354599 7.315535 3.443410 3.932320 2.179547 3.505957 1.107808 2.198600 4.640177 5.817170 7.709903 8.569851 8.341359 8.374435 9.732837 9.866216 9.810923 9.670398 10.383880 11.290511 11.756764 4.980556 4.142584 2.483369 2.520020 4.360433 3.855626 1.789686 0.000000 5.964708 10.439202 5.872253 3.384662 2.836664 2.836386 2.180741 2.180810 1.110456 4.645524 5.836354 7.198825 7.691567 8.191952 7.086699 8.226018 9.055427 7.984533 9.473543 9.877014 9.375272 11.789537 3.840715 2.651453 2.664165 3.845756 2.494925 3.095267 3.093376 2.498155 0.000000 6.424160 10.445410 6.333691 3.936876 3.509765 3.508135 2.198761 2.193244 1.107113 5.396645 6.307728 7.484666 7.960393 8.361616 7.459687 8.605951 9.212667 8.489191 9.549446 9.951723 9.849406 11.732840 4.357986 3.838843 3.845411 4.348557 2.569877 2.508163 2.502652 2.559458 1.781764 0.000000 3.368101 6.884104 5.503695 2.108724 3.380450 2.500781 4.589698 3.967583 4.833819 1.108319 2.125466 4.556725 5.782847 4.908493 6.117062 7.600075 6.986424 8.141881 6.308194 7.242669 9.661427 8.348836 3.713428 3.631366 2.816208 2.220397 5.490345 4.828490 4.199514 4.586902 5.083984 5.843169 0.000000 2.616244 6.977896 4.166325 2.169909 2.627961 3.028453 4.132887 4.409463 4.716474 1.117167 2.166494 3.944712 4.862551 4.738499 4.873884 6.247154 6.187344 6.613895 6.104664 6.740848 8.111333 8.386456 2.711107 2.542360 2.981770 3.368341 4.750008 4.604671 4.859651 5.165325 4.755662 5.799456 1.788309 0.000000 2.118570 4.683834 4.773271 3.459576 4.280173 4.536644 5.602010 5.808326 6.386359 2.182593 1.110935 2.748496 4.102940 2.777727 4.889589 6.313761 5.062163 7.214701 4.109084 5.104212 8.639411 6.122890 3.947800 4.715458 4.966033 4.414134 6.325544 5.585771 5.794944 6.641371 6.767597 7.342997 2.387796 2.550336 0.000000 2.124095 4.745362 4.608256 2.679666 3.604011 3.826726 4.561010 4.745168 5.356770 2.171387 1.107256 2.766634 4.120430 2.822227 4.866517 6.392932 5.105966 7.299056 4.166544 5.162216 8.772367 6.188749 3.356872 4.411021 4.609641 3.746532 5.399301 4.260152 4.457847 5.667436 5.992496 6.161987 2.543809 3.084782 1.818428 0.000000 2.736546 2.523448 5.116796 4.866331 5.501989 6.095274 6.520204 7.044553 7.532046 4.039111 2.522459 2.195133 3.481732 1.091763 4.778358 6.073526 3.891227 7.325561 2.148599 3.427509 8.611354 3.988317 4.898382 6.219489 6.773150 5.977453 7.172280 6.141944 6.715942 7.980944 8.143103 8.309909 4.367712 4.576715 2.271141 2.313763 0.000000 4.749169 6.425987 3.209387 7.331623 6.555653 8.741228 7.368668 9.425313 8.845896 6.930165 6.184997 4.129365 2.799540 5.099088 2.181828 1.108736 2.836674 2.187184 5.100774 4.127500 2.800772 6.941319 5.491870 6.719682 8.931239 9.366262 7.088135 7.389257 9.532214 10.471888 9.041126 9.521511 7.918148 6.554822 6.407078 6.749298 6.116146 0.000000 4.989910 6.591678 3.091480 7.293255 6.403416 8.701495 6.874072 9.115900 8.411774 7.211270 6.454911 4.332649 2.921100 5.307469 2.172915 1.111121 2.885727 2.174551 5.260395 4.213408 2.773208 7.059954 5.334668 6.758875 9.033769 9.388333 6.501651 6.712670 9.094722 10.193683 8.742632 8.914000 8.261332 7.041587 6.913789 6.782748 6.350177 1.772702 0.000000 4.584272 4.630653 3.955544 7.416942 6.938838 8.900173 7.647726 9.516875 9.153964 7.022184 5.886349 3.435582 2.168945 3.893676 2.710148 2.519139 1.093554 4.034435 3.406404 2.147296 4.655414 4.938592 5.847087 7.440081 9.355251 9.357181 7.580305 7.343924 9.359609 10.612952 9.607271 9.755018 7.927753 6.991208 6.078542 6.119923 4.984458 2.316693 2.211642 0.000000 5.316779 8.438307 2.622520 6.743420 5.487232 7.937667 5.786929 8.213701 7.202632 6.929724 6.711114 5.320038 4.235529 6.628614 2.780830 2.170508 4.908986 1.104993 7.045119 6.306521 2.189658 9.176519 4.620724 5.527962 8.037875 8.831516 5.107297 5.961970 8.441219 9.193305 7.281477 7.669130 8.031004 6.561024 7.351171 7.196043 7.505675 3.093300 2.532115 4.554697 0.000000 5.125099 8.333901 2.786825 6.817559 5.693655 8.013247 6.390346 8.584198 7.729381 6.672375 6.487040 5.185473 4.176368 6.491706 2.809778 2.172308 4.896899 1.106255 6.950727 6.267558 2.187627 9.105908 4.831170 5.509361 7.954342 8.841617 5.854710 6.737579 8.938951 9.529100 7.660884 8.388660 7.713801 6.071796 6.912573 7.198003 7.339776 2.538000 3.087108 4.615328 1.762009 0.000000 5.330129 2.796190 5.826577 8.214248 8.157040 9.659723 8.929259 10.362401 10.329080 7.631472 6.203598 3.944172 3.468781 3.456875 4.693622 4.926645 2.170155 6.462740 2.198247 1.092736 7.091461 2.599426 7.157441 8.810960 10.264941 9.855617 9.118812 8.456119 10.024220 11.432236 10.922756 10.943226 8.306228 7.823662 6.126563 6.189740 4.337007 4.602073 4.635923 2.463565 6.945423 6.936903 0.000000 7.015836 9.002512 4.840076 9.151797 8.089515 10.435920 8.693667 10.976605 10.109625 8.925330 8.458305 6.628199 5.309714 7.692813 4.277811 2.827511 5.355136 2.202584 7.693949 6.625020 1.106948 9.397989 7.134764 8.022005 10.456007 11.216537 8.116787 8.871746 11.220185 11.963671 10.119788 10.682713 9.954805 8.387642 8.755447 9.083080 8.694475 2.616483 3.135682 4.598339 3.116012 2.561046 6.921652 0.000000 7.457366 10.110833 4.911373 9.073392 7.817106 10.227086 8.183160 10.577536 9.512045 9.098060 8.874820 7.323657 6.084564 8.546667 4.765163 3.521275 6.406663 2.198209 8.742953 7.772935 1.105323 10.637388 6.989601 7.658258 10.180243 11.126624 7.425085 8.453218 10.893982 11.506304 9.432681 9.973790 10.165969 8.550208 9.345440 9.476722 9.497243 3.815781 3.791588 5.741810 2.536121 2.531333 8.185566 1.786194 0.000000 7.161634 9.106549 4.747128 9.096679 7.943478 10.377376 8.253450 10.685074 9.706161 9.123352 8.636287 6.739363 5.361321 7.815000 4.261436 2.829489 5.372084 2.201050 7.786190 6.668595 1.107107 9.473955 6.992449 8.034092 10.520160 11.209152 7.586415 8.289946 10.822635 11.693709 9.829968 10.118304 10.207450 8.754089 9.113429 9.084406 8.841377 3.169131 2.587675 4.542929 2.559350 3.113913 6.937069 1.786828 1.786017 0.000000 6.419462 2.133559 7.655762 9.173679 9.463693 10.508419 10.376220 11.367439 11.627637 8.353672 6.842264 5.141150 5.228370 4.088045 6.631772 7.064408 4.224807 8.588568 2.777066 2.875230 9.271309 1.106787 8.585793 10.121814 11.139709 10.461263 10.759485 9.893892 10.973967 12.362929 12.244757 12.309545 8.759520 8.626904 6.434627 6.750221 4.488314 6.612817 6.936516 4.736644 9.120987 8.895989 2.390419 8.985036 10.354246 9.217651 0.000000 6.865184 2.048947 8.492166 9.239043 9.753130 10.451997 10.575788 11.244024 11.693766 8.482994 6.965147 5.719384 6.146123 4.417242 7.624802 8.298055 5.357717 9.824858 3.326203 3.961177 10.649910 1.099563 9.001612 10.521483 11.197141 10.250591 11.101898 9.984660 10.718903 12.179018 12.410750 12.322325 8.728640 8.956921 6.561424 6.626591 4.444865 8.008060 8.143451 6.033908 10.218615 10.132757 3.693523 10.480289 11.720547 10.571050 1.804837 0.000000 6.428121 2.133215 7.560419 8.938651 9.206534 10.258449 9.884248 10.901108 11.133080 8.376136 6.855389 5.138407 5.220824 4.087361 6.607332 7.120019 4.224869 8.655506 2.777141 2.879153 9.385065 1.106742 8.352762 10.015211 11.024327 10.233752 10.272255 9.237961 10.366109 11.910107 11.873929 11.681755 8.831057 8.825387 6.695774 6.512715 4.489195 6.921853 6.782081 4.734897 8.998272 9.121501 2.397752 9.288800 10.468832 9.172884 1.810651 1.804778 0.000000 C18H27NO3 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,9,7,8,16,20,17,5,6,10,11,14,19,13,15,12,4,3,2,1/E:(5,6)(10,11)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:49OOO1NCCCCCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s12;s3s13;s15;s13;s16;s2s14;s17s19;s18;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s16;s17;s18;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788967 0.1572616 0.1067109 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= 17391 NPrTT= 87279 LenC2= 14541 LenP2D= 44168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.06D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.774177745195 -980.920517593186 -0.146339847992 -981.036043889093 -0.115526295907 -978.135882385090 2.900161504003 -980.917555589313 -2.781673204223 -981.193387489868 -0.275831900554 -981.207494927191 -0.014107437324 -981.210164392424 -0.002669465232 -981.211122309388 -0.000957916964 -981.211151453663 -0.000029144275 -981.211371499361 -0.000220045698 -981.211370244261 0.000001255101 -981.211372277940 -0.000002033680 -981.211372291177 -0.000000013237 -981.211372387925 -0.000000096747 -981.211372396474 -0.000000008549 -981.211372396632 -0.000000000158 -981.211372396636 -0.000000000004 -981.211372396674 -0.000000000038 -981.211372397 19 9.762699505330e+02 -5.887584666263e+03 2.129851804060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368122. IVT= 248172 IEndB= 248172 NGot= 4160749568 MDV= 3450779747 LenX= 3450779747 LenY= 3450704230 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134248. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.20D+02 1.31D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.97D+02 2.88D+00. 147 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.44D-01 5.52D-02. 147 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.76D-04 1.34D-03. 74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.84D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.90D-12 8.71D-08. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.09D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 672 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.330 -22.399 255.116 -14.185 -3.808 146.601 446.965 -60.631 439.777 -41.539 -1.899 244.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3542.200S Mon May 1 22:03:05 2017 -18.80470 -18.78964 -18.73448 -13.96979 -9.97878 -9.97658 -9.97509 -9.95997 -9.94801 -9.91987 -9.91612 -9.91471 -9.91121 -9.90700 -9.90278 -9.89483 -9.88256 -9.88082 -9.87714 -9.87598 -9.87365 -9.86624 -0.98070 -0.97102 -0.92927 -0.82268 -0.78369 -0.71516 -0.71272 -0.69893 -0.68758 -0.65931 -0.65609 -0.65238 -0.62285 -0.58503 -0.56384 -0.54808 -0.53971 -0.52495 -0.52023 -0.49716 -0.48074 -0.47201 -0.45404 -0.44179 -0.43584 -0.42280 -0.42238 -0.41223 -0.40316 -0.39475 -0.39030 -0.38972 -0.38141 -0.37634 -0.36622 -0.35978 -0.35853 -0.35702 -0.34591 -0.34220 -0.33367 -0.33309 -0.33002 -0.31665 -0.31064 -0.30175 -0.29961 -0.29343 -0.29123 -0.28486 -0.28343 -0.28104 -0.27657 -0.26689 -0.26195 -0.25280 -0.24394 -0.20994 -0.19685 -0.18119 -0.14677 -0.07790 -0.03502 0.00372 0.03354 0.05397 0.08183 0.08822 0.08906 0.09451 0.10353 0.10523 0.11013 0.11449 0.11977 0.12355 0.12741 0.13314 0.13912 0.14370 0.14644 0.14799 0.15538 0.16010 0.16102 0.16538 0.16967 0.17331 0.17561 0.17951 0.18250 0.18311 0.18677 0.19321 0.19622 0.20099 0.20255 0.21029 0.21512 0.21885 0.22258 0.22365 0.22975 0.23116 0.23419 0.23545 0.23873 0.24607 0.25589 0.26240 0.26812 0.27123 0.27322 0.27756 0.28369 0.28795 0.28824 0.29677 0.30406 0.30951 0.31464 0.31556 0.32502 0.32740 0.33352 0.34182 0.34496 0.34573 0.35105 0.36108 0.36202 0.36541 0.37688 0.37916 0.38553 0.38670 0.39759 0.39840 0.40441 0.41458 0.41660 0.42301 0.43358 0.44037 0.44689 0.45535 0.45637 0.46909 0.47418 0.47580 0.49204 0.49418 0.50056 0.50537 0.51224 0.52332 0.53897 0.54487 0.55586 0.56655 0.57357 0.60877 0.61083 0.63980 0.65551 0.67408 0.69027 0.70354 0.72408 0.74242 0.76562 0.79080 0.79965 0.82301 0.82355 0.84539 0.85727 0.86139 0.86457 0.87429 0.88781 0.90036 0.90572 0.92194 0.92526 0.95980 0.96342 0.97073 0.98126 0.98992 0.99849 1.00383 1.02396 1.03178 1.03845 1.04872 1.05015 1.06206 1.08641 1.09071 1.10211 1.10889 1.11912 1.12282 1.12484 1.12689 1.14082 1.15005 1.15223 1.16076 1.17912 1.18383 1.18983 1.21169 1.21547 1.23853 1.25955 1.27945 1.32741 1.35849 1.38679 1.40857 1.42756 1.47771 1.49029 1.56350 1.59374 1.71574 1.76293 1.84588 22.29585 22.49486 22.50366 22.51715 22.53702 22.55648 22.57064 22.60937 22.61498 22.61919 22.65231 22.66361 22.68151 22.68942 22.70744 22.71366 22.72370 22.78872 31.56726 41.53981 41.56462 41.58941 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 O O O N 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 -0.235326 -0.260934 -0.211112 -0.079247 -0.409520 -0.372679 -0.394039 -0.385527 -0.397524 -0.367874 -0.276407 0.267642 0.183940 -0.515404 0.108591 -0.488097 -0.319588 -0.369702 0.343400 -0.413666 -0.692338 -0.534241 0.322848 0.156004 0.164509 0.201283 0.195379 0.199690 0.200542 0.185666 0.186169 0.207262 0.193146 0.207060 0.194061 0.225418 0.278268 0.227826 0.217061 0.247103 0.223888 0.214276 0.244113 0.204945 0.222066 0.203635 0.224256 0.247793 0.225386 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 O O O N C C C C C C C C C C C C C C C C C C -0.235326 -0.260934 -0.211112 -0.079247 0.069331 -0.006887 0.001030 0.000682 -0.004093 0.032332 0.143071 0.267642 0.183940 -0.237135 0.108591 -0.043209 -0.072485 0.068462 0.343400 -0.169553 -0.061693 0.163194 0.00000 1.60765899e+00 -8.78382299e-01 1.03233066e-01 2.69329587e+02 -2.23985051e+01 2.55116325e+02 -1.41850959e+01 -3.80816372e+00 1.46600657e+02 -5.2734 -0.0005 0.0002 0.0007 3.4219 6.5861 18.3263 20.6140 36.4942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1011 20.3259 36.4684 44.7983 61.1235 73.4441 77.0735 91.7152 100.7511 110.0937 120.5376 140.8327 187.9057 216.7791 226.5678 231.6302 234.6003 242.0033 248.2502 263.8712 282.8903 297.1347 332.2272 339.0731 369.9078 386.5892 409.6850 440.6936 450.5639 458.3796 502.4559 519.8151 537.8165 554.5737 592.4935 598.8830 636.2658 710.6662 725.2459 730.1872 749.1434 763.8545 791.4648 804.6641 831.1101 844.6357 854.4597 857.0929 877.9741 885.1247 901.2785 932.9913 939.1382 947.9247 959.2051 980.6269 996.4148 1013.7333 1018.1869 1049.1208 1054.2728 1074.8986 1078.9978 1092.5416 1111.9343 1113.6464 1114.9565 1122.5744 1142.7968 1147.1417 1149.5220 1164.2562 1187.9124 1197.0022 1210.4514 1218.3727 1235.5784 1251.2318 1257.5721 1266.4976 1279.6134 1287.1184 1291.7632 1292.0344 1305.3057 1330.3773 1337.7593 1341.9447 1346.3860 1349.5340 1364.2933 1382.1962 1391.4047 1393.6917 1396.8153 1413.7365 1435.4996 1440.9423 1447.2334 1451.6053 1452.6336 1458.7329 1465.8494 1468.2384 1469.9367 1470.2192 1472.9614 1478.5547 1484.1321 1491.4891 1494.7990 1550.6304 1588.6015 1616.8550 2813.7280 2824.6470 2891.8120 2954.0198 2955.7776 2961.5688 2967.1116 2968.9814 2978.4919 2985.9193 3005.1634 3008.2336 3011.4488 3017.1734 3027.2766 3039.0382 3041.6541 3046.1828 3051.6655 3058.0602 3071.0565 3076.6620 3086.8487 3129.4992 3156.4482 3177.8293 3186.6177 4.0843 3.6861 4.6926 3.6715 2.6637 2.2488 3.1307 4.0613 3.5371 3.1200 3.9841 2.9817 3.5431 1.6089 2.1535 1.1483 2.7325 2.1844 3.4966 2.5433 4.2024 4.1572 1.9073 5.5116 3.5704 2.1280 2.7629 3.9325 2.8789 3.0486 3.1966 4.1395 1.6844 2.9448 4.2578 5.3525 3.4835 5.5162 2.2798 2.2774 1.5223 4.5590 1.4686 1.4993 3.3141 2.7147 1.4219 1.8261 1.4751 2.3941 2.6889 3.2273 1.3783 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