Gaussian 09 GINC-KIMIK2080 CBGUSER 000258637 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2555999999998 0 1 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3015.inp" -scrdir="/scratch/" chk=000258637.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258637 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 7 19 7 4 5 6 7 8 27 28 9 29 30 10 11 12 14 13 15 16 31 17 32 20 33 21 34 22 35 23 36 18 37 18 38 39 26 40 41 24 42 25 43 24 44 25 45 46 47 48 49 50 1.3721 1.4658 1.2106 1.5574 1.5487 1.5271 1.5406 1.5039 1.1147 1.1107 1.5063 1.1097 1.1148 1.402 1.4055 1.4031 1.4039 1.4043 1.4026 1.3986 1.0905 1.3963 1.0892 1.3977 1.0878 1.397 1.0884 1.3968 1.0914 1.3971 1.0911 1.397 1.0892 1.3985 1.0886 1.0879 1.5134 1.1044 1.1051 1.3982 1.0888 1.3986 1.0884 1.3987 1.0889 1.3982 1.0882 1.0878 1.0873 1.0998 1.1002 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 10 1 1 2 4 4 12 5 5 13 6 6 16 6 6 17 8 8 20 9 9 21 8 8 22 9 9 23 10 10 18 11 11 18 16 16 17 1 1 1 26 26 40 12 12 24 13 13 25 14 14 24 15 15 25 20 20 22 21 21 23 19 19 19 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 19 5 6 7 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 2 3 3 12 14 14 13 15 15 16 31 31 17 32 32 20 33 33 21 34 34 22 35 35 23 36 36 18 37 37 18 38 38 17 39 39 26 40 41 40 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 48 49 50 49 50 50 117.9803 110.5245 109.2378 104.7145 109.5994 112.3537 110.2906 114.5214 108.1912 109.1607 109.9878 109.8027 104.7069 114.53 108.7555 108.7033 109.4301 109.8304 105.1685 121.7258 119.2358 119.0096 121.1198 111.7548 127.1056 120.6099 119.8631 119.5071 120.1984 120.4331 119.3488 120.332 120.8299 118.8376 120.5171 120.1397 119.3432 120.1046 120.2285 119.6668 120.1968 120.0517 119.7459 120.1581 119.8391 120.0021 120.2864 119.555 120.1576 120.3798 119.577 120.0432 120.186 119.8452 119.9688 119.5714 120.2327 120.1958 109.8791 108.5437 100.6713 112.768 113.2108 111.0144 120.2528 119.8047 119.9423 120.2456 119.8061 119.9481 120.2126 119.8106 119.9766 120.2025 119.8429 119.9547 119.7639 120.1101 120.1257 119.7196 120.1196 120.1607 111.3297 111.1784 111.6364 106.7654 107.9621 107.7508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 19 19 7 7 7 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 27 27 28 28 3 3 29 29 30 30 3 3 11 11 3 3 10 10 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 6 6 31 31 6 6 32 32 8 8 33 33 9 9 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 1 1 1 40 40 40 41 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 2 3 26 40 41 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 1 2 1 2 1 2 12 14 12 14 12 14 13 15 13 15 13 15 16 31 16 31 17 32 17 32 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 18 37 18 37 18 38 18 38 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 17 39 17 39 16 39 16 39 48 49 50 48 49 50 48 49 50 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 47 1.3196 -177.1729 78.7992 -44.9355 -161.5577 63.0454 -173.904 -60.5079 -176.2901 -53.2396 60.1565 -58.1654 64.8852 178.2813 163.7111 40.9507 -73.0467 43.2625 -79.4978 166.5048 -79.7243 157.5154 43.518 134.9725 -46.997 -103.7996 74.2309 20.3997 -161.5698 113.489 -64.8927 -6.5073 175.111 -129.1048 52.5135 -88.5882 93.0414 149.3349 -29.0354 34.6204 -143.7499 -92.2848 89.3388 30.1101 -148.2663 145.0811 -33.2953 178.7275 -1.5489 0.6927 -179.5837 -178.8038 1.0935 -0.7193 179.178 -178.7218 1.121 -0.3457 179.4971 178.559 -1.7357 0.1706 179.8759 -178.4961 2.3638 -0.1022 -179.2422 178.4734 -1.8869 0.0833 179.723 -0.2566 179.7984 -179.9857 0.0693 0.3074 -179.7223 -179.5907 0.3795 0.2888 -179.8538 -179.5549 0.3025 0.1279 -179.7433 179.2706 -0.6007 0.0628 -179.7413 -179.6421 0.5538 -0.0899 179.9474 -179.7275 0.3098 -0.1643 179.9124 179.7805 -0.1428 0.1387 -179.938 -179.8315 0.0918 45.0158 -73.8908 165.7494 166.2484 47.3418 -73.018 -66.6568 174.4365 54.0768 -0.054 179.7635 -179.9112 -0.0937 -0.1332 179.9363 179.7378 -0.1927 -0.1218 -179.9393 179.682 -0.1355 0.1142 -179.9553 -179.9232 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18591 LenP2D= 58278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00243 0.00339 0.00481 0.00505 0.00659 0.00795 0.00999 0.01534 0.01580 0.01631 0.02017 0.02057 0.02067 0.02077 0.02084 0.02091 0.02102 0.02104 0.02106 0.02107 0.02110 0.02111 0.02114 0.02115 0.02118 0.02118 0.02120 0.02121 0.02121 0.02122 0.02124 0.02129 0.02142 0.02154 0.02642 0.04065 0.04547 0.05046 0.05268 0.05458 0.05523 0.05678 0.05825 0.06129 0.07129 0.07967 0.08679 0.09966 0.10092 0.11648 0.13324 0.13444 0.13851 0.15487 0.15748 0.15984 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16010 0.16021 0.16064 0.16087 0.16146 0.17751 0.19912 0.21762 0.21966 0.21989 0.22001 0.22005 0.22033 0.22056 0.23220 0.23528 0.23679 0.23981 0.24661 0.25568 0.25924 0.26362 0.26709 0.27445 0.30420 0.30800 0.31030 0.31762 0.32092 0.32154 0.32489 0.32651 0.32746 0.33138 0.33185 0.33560 0.33792 0.33986 0.34176 0.34576 0.34677 0.34904 0.34931 0.34940 0.34962 0.34986 0.35008 0.35038 0.35065 0.35080 0.35100 0.35132 0.35230 0.35371 0.36731 0.39974 0.41340 0.41601 0.41656 0.41729 0.41979 0.42390 0.44658 0.45164 0.45361 0.45481 0.45543 0.45664 0.45839 0.45918 0.46070 0.46097 0.46147 0.46696 0.49429 0.51078 0.87720 RFO step: Lambda=-4.01471006D-09. 1 2 0.00083864 0.00000066 0.00000048 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.62422 2.83112 2.37117 3.00793 2.97850 2.92658 2.91721 2.87753 2.08718 2.08804 2.88607 2.09454 2.08472 2.67843 2.68391 2.68379 2.68370 2.68435 2.68231 2.66827 2.06731 2.66888 2.07051 2.66964 2.07327 2.66995 2.07072 2.66999 2.07207 2.66996 2.06953 2.66916 2.07071 2.67094 2.07121 2.07052 2.89087 2.08595 2.08385 2.67248 2.07115 2.67158 2.07135 2.67228 2.07147 2.67235 2.07179 2.07090 2.07129 2.08542 2.08255 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-0.00006 -0.00007 -0.00009 0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00066 0.00065 0.00066 0.00064 0.00063 0.00064 0.00065 0.00063 0.00064 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 2.62427 2.83108 2.37115 3.00794 2.97850 2.92655 2.91720 2.87753 2.08717 2.08804 2.88606 2.09455 2.08471 2.67844 2.68391 2.68378 2.68371 2.68434 2.68232 2.66826 2.06731 2.66888 2.07051 2.66964 2.07327 2.66995 2.07072 2.66999 2.07206 2.66995 2.06952 2.66916 2.07070 2.67093 2.07121 2.07052 2.89088 2.08595 2.08386 2.67248 2.07115 2.67157 2.07134 2.67228 2.07147 2.67235 2.07179 2.07090 2.07129 2.08542 2.08254 2.09038 2.05063 1.90412 1.90136 1.82791 1.92130 1.98512 1.92045 2.03488 1.85867 1.87012 1.91478 1.90093 1.87835 2.06577 1.83941 1.87719 1.89344 1.90735 1.87141 2.12708 2.09664 2.05730 2.14416 1.97216 2.16609 2.11897 2.09919 2.06433 2.11455 2.10615 2.06065 2.11412 2.09522 2.07383 2.11556 2.10183 2.06578 2.11177 2.08601 2.08529 2.11219 2.08704 2.08395 2.11019 2.07884 2.09414 2.11405 2.07413 2.09500 2.10202 2.08604 2.09512 2.09870 2.08760 2.09689 2.07867 2.10287 2.10164 1.92488 1.89108 1.81027 1.94992 1.95729 1.92446 2.09674 2.09167 2.09472 2.09926 2.08864 2.09527 2.09824 2.09066 2.09424 2.09769 2.09125 2.09422 2.08499 2.09860 2.09952 2.08241 2.10017 2.10057 1.93839 1.93654 1.91166 1.88972 1.89191 1.89451 -0.03570 -3.13665 1.74901 -0.39026 -2.43523 1.18742 -2.95272 -0.94652 -2.99792 -0.85488 1.15133 -0.94380 1.19924 -3.07773 3.05365 0.93331 -1.05907 0.96812 -1.15222 3.13859 -1.19616 2.96668 0.97430 2.41213 -0.80152 -1.78384 1.28569 0.41746 -2.79619 1.98153 -1.11882 -0.09587 3.08696 -2.26061 0.92222 -1.52401 1.65823 2.64555 -0.45539 0.59375 -2.50720 -1.37037 1.83752 0.72226 -2.35304 2.75729 -0.31801 3.07275 -0.07595 0.00166 3.13614 -3.07469 0.06158 -0.00231 3.13395 -3.11749 0.00778 -0.01576 3.10952 3.11369 -0.02396 0.01148 -3.12616 -3.09365 0.04700 -0.01667 3.12398 3.09004 -0.05407 0.01274 -3.13137 -0.00095 -3.14082 -3.13551 0.00779 0.00225 -3.13892 -3.13412 0.00789 0.00854 3.13853 -3.11674 0.01325 0.00882 -3.13902 -3.13183 0.00351 0.00001 -3.13138 3.13762 0.00623 -0.00091 -3.13555 -3.13996 0.00859 0.00082 3.14023 3.14068 -0.00309 -0.00146 -3.14088 3.13971 0.00030 0.96624 -1.13657 3.05540 3.07058 0.96778 -1.12344 -1.04182 3.13857 1.04734 0.00329 3.13179 -3.12668 0.00182 0.00339 3.13599 -3.13193 0.00067 -0.00751 -3.13601 3.12386 -0.00463 -0.00729 -3.13989 3.12733 -0.00527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.006304 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471651e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 7 19 7 4 5 6 7 8 27 28 9 29 30 10 11 12 14 13 15 16 31 17 32 20 33 21 34 22 35 23 36 18 37 18 38 39 26 40 41 24 42 25 43 24 44 25 45 46 47 48 49 50 1.3887 1.4982 1.2548 1.5917 1.5762 1.5487 1.5437 1.5227 1.1045 1.1049 1.5272 1.1084 1.1032 1.4174 1.4203 1.4202 1.4202 1.4205 1.4194 1.412 1.094 1.4123 1.0957 1.4127 1.0971 1.4129 1.0958 1.4129 1.0965 1.4129 1.0951 1.4125 1.0958 1.4134 1.096 1.0957 1.5298 1.1038 1.1027 1.4142 1.096 1.4137 1.0961 1.4141 1.0962 1.4141 1.0963 1.0959 1.0961 1.1036 1.102 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 6 3 3 3 8 8 27 3 3 3 9 9 29 3 3 10 1 1 2 4 4 12 5 5 13 6 6 16 6 6 17 8 8 20 9 9 21 8 8 22 9 9 23 10 10 18 11 11 18 16 16 17 1 1 1 26 26 40 12 12 24 13 13 25 14 14 24 15 15 25 20 20 22 21 21 23 19 19 19 48 48 49 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 19 5 6 7 6 7 7 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 2 3 3 12 14 14 13 15 15 16 31 31 17 32 32 20 33 33 21 34 34 22 35 35 23 36 36 18 37 37 18 38 38 17 39 39 26 40 41 40 41 41 24 42 42 25 43 43 24 44 44 25 45 45 22 46 46 23 47 47 48 49 50 49 50 50 117.492 109.0957 108.9436 104.7329 110.0827 113.7382 110.0325 116.5891 106.4962 107.1491 109.7098 108.9138 107.6213 118.3612 105.3907 107.5543 108.4856 109.2828 107.2231 121.8704 120.1312 117.8743 122.8511 112.9974 124.1074 121.4077 120.2747 118.278 121.1541 120.6742 118.0667 121.1305 120.0476 118.8207 121.2123 120.4264 118.3605 120.9955 119.5196 119.4785 121.0194 119.5783 119.4023 120.9052 119.1092 119.9852 121.126 118.8393 120.0345 120.437 119.5208 120.0421 120.2471 119.6107 120.1422 119.0987 120.4861 120.4151 110.2931 108.3505 103.7165 111.7193 112.146 110.2641 120.134 119.844 120.0186 120.2784 119.6702 120.0505 120.2199 119.7866 119.991 120.189 119.82 119.9898 119.4614 120.2408 120.2935 119.3137 120.3311 120.3531 111.0591 110.9562 109.5314 108.2731 108.3992 108.5464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 19 19 7 7 7 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 27 27 28 28 3 3 29 29 30 30 3 3 11 11 3 3 10 10 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 6 6 31 31 6 6 32 32 8 8 33 33 9 9 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 1 1 1 40 40 40 41 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 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 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 2 3 26 40 41 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 1 2 1 2 1 2 12 14 12 14 12 14 13 15 13 15 13 15 16 31 16 31 17 32 17 32 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 18 37 18 37 18 38 18 38 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 17 39 17 39 16 39 16 39 48 49 50 48 49 50 48 49 50 22 46 22 46 23 47 23 47 20 46 20 46 21 47 21 -2.0571 -179.7292 100.1251 -22.4457 -139.6121 68.0206 -169.1896 -54.2418 -171.7805 -48.9907 65.9571 -54.0874 68.7024 -176.3498 174.9649 53.4773 -60.6764 55.4695 -66.0181 179.8282 -68.5323 169.9801 55.8263 138.2141 -45.9221 -102.198 73.6657 23.9253 -160.211 113.5315 -64.1066 -5.4923 176.8696 -129.5214 52.8406 -87.3116 95.0147 151.5836 -26.0902 34.0242 -143.6495 -78.5144 105.2843 41.3851 -134.8162 157.9826 -18.2187 176.0515 -4.3559 0.0983 179.6908 -176.1623 3.5332 -0.1358 179.5597 -178.6212 0.4451 -0.9024 178.1639 178.4029 -1.3714 0.6574 -179.117 -177.2526 2.6935 -0.9551 178.9911 177.046 -3.0978 0.7299 -179.4139 -0.0554 -179.9571 -179.6528 0.4454 0.1305 -179.8463 -179.5712 0.4521 0.4893 179.825 -178.5773 0.7584 0.5053 -179.8528 -179.441 0.2009 0.0008 -179.4154 179.7731 0.3569 -0.0527 -179.6547 -179.9072 0.4908 0.0458 179.9227 179.947 -0.1761 -0.0827 -179.9597 179.894 0.017 55.3233 -65.1577 175.0237 175.8945 55.4135 -64.405 -59.7288 179.7902 59.9717 0.188 179.4384 -179.1466 0.1039 0.1941 179.6791 -179.4464 0.0386 -0.4301 -179.6802 178.9849 -0.2652 -0.4175 -179.9024 179.1838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250542 0.000000 2.413125 2.467652 0.000000 3.376394 3.012858 1.557383 0.000000 2.647352 3.730735 1.548670 2.552462 0.000000 3.553647 3.023839 1.527137 2.514928 2.513401 0.000000 1.372085 1.210551 1.540644 2.453145 2.566481 2.517445 0.000000 3.387782 3.495775 2.575129 1.503898 3.098333 3.885388 2.925988 0.000000 3.154691 4.387197 2.569897 3.903967 1.506316 2.879679 3.290754 4.573856 0.000000 3.809160 3.021502 2.559214 3.711813 3.482900 1.402015 2.848231 4.983844 3.373334 0.000000 4.827194 4.286825 2.530621 2.939610 3.182728 1.405465 3.808621 4.403454 3.564206 2.419127 0.000000 4.084312 4.741684 3.404157 2.525750 3.294983 4.738748 3.967960 1.403126 4.759191 5.944474 5.072222 0.000000 4.496241 5.403005 3.427666 4.637299 2.523664 3.175983 4.410543 5.533321 1.404262 3.611029 3.378665 5.659996 0.000000 3.551611 3.325594 3.433884 2.516991 4.181071 4.704659 3.155766 1.403904 5.554871 5.561506 5.409202 2.424899 6.640663 0.000000 2.937158 4.540710 3.403867 4.831822 2.525204 3.818622 3.524121 5.290017 1.402604 3.912639 4.755647 5.511243 2.422803 6.030028 0.000000 5.188381 4.267197 3.841334 4.837757 4.657227 2.429453 4.234521 6.216954 4.345500 1.398602 2.790038 7.158773 4.171510 6.823972 4.906098 0.000000 5.974270 5.238289 3.822257 4.274394 4.437355 2.432700 4.930667 5.761809 4.495410 2.794554 1.396299 6.452759 3.973457 6.699453 5.600765 2.415770 0.000000 6.128841 5.234447 4.339840 5.069978 5.052604 2.813173 5.106362 6.549573 4.832340 2.425724 2.422631 7.380974 4.338829 7.321687 5.670274 1.397048 1.398499 0.000000 1.465834 2.697968 3.787424 4.592202 4.100167 4.808522 2.432800 4.382145 4.450385 4.790609 6.148386 5.108830 5.789892 4.102929 3.887964 6.104952 7.217462 7.203568 0.000000 4.788071 5.609618 4.647144 3.808329 4.460304 6.057709 4.920957 2.426864 5.845530 7.192203 6.463302 1.397699 6.838003 2.795688 6.401832 8.456939 7.845996 8.747977 5.525780 0.000000 5.389193 6.352911 4.665505 5.975703 3.808107 4.253925 5.435249 6.868456 2.428394 4.310630 4.468861 6.996026 1.397029 7.912068 2.794422 4.592393 4.742392 4.805092 6.513263 8.119221 0.000000 4.346259 4.481204 4.669659 3.802244 5.149405 6.031397 4.296129 2.427436 6.509837 6.880356 6.730007 2.796771 7.668766 1.396827 6.854718 8.176389 8.049099 8.697893 4.617240 2.419302 8.920203 0.000000 4.180662 5.639634 4.648564 6.128007 3.809562 4.752734 4.746087 6.674639 2.428094 4.566485 5.581907 6.876653 2.795506 7.408193 1.397083 5.268167 6.168456 6.033186 4.904250 7.756228 2.418710 8.232330 0.000000 4.905417 5.505414 5.171116 4.309604 5.268188 6.610712 5.060613 2.805952 6.638468 7.601457 7.183414 2.424440 7.757833 2.423546 7.023275 8.909746 8.554940 9.336764 5.308295 1.398248 9.015416 1.398654 8.392942 0.000000 5.265026 6.459300 5.171260 6.617219 4.313878 4.938299 5.579255 7.362251 2.807837 4.746117 5.466249 7.525145 2.424095 8.249965 2.423272 5.128259 5.801249 5.648608 6.143103 8.525541 1.398621 9.172020 1.398223 9.299371 0.000000 2.438809 3.150161 4.427854 4.750006 4.862771 5.630549 3.116122 4.132818 5.557072 5.810894 6.878358 4.846133 6.921882 3.429103 5.182946 7.152810 8.041910 8.165331 1.513418 4.952006 7.793394 3.584573 6.302987 4.385527 7.530368 0.000000 3.873808 2.790148 2.179893 1.114702 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4.872777 7.562886 2.440507 8.271174 0.000000 5.050530 5.528000 5.303085 4.376457 5.483400 6.737910 5.146915 2.854069 6.759182 7.738752 7.333591 2.449845 8.028485 2.450969 6.933059 9.062479 8.718974 9.507622 5.481377 1.414217 9.224245 1.414108 8.286375 0.000000 5.135165 6.620053 5.349628 6.815265 4.383963 5.359686 5.639718 7.483277 2.857729 5.175971 6.023771 7.587299 2.451345 8.394476 2.450606 5.692049 6.475660 6.328098 5.926034 8.545849 1.413737 9.274234 1.414146 9.345049 0.000000 2.484849 3.566033 4.641957 5.045427 4.974651 5.882060 3.365318 4.393184 5.417386 6.072750 7.156002 4.907640 6.704219 3.898936 4.979476 7.432974 8.344082 8.472982 1.529783 4.976742 7.462756 3.987799 5.960404 4.547251 7.145249 0.000000 3.937216 2.789694 2.179880 1.104486 3.507100 2.651479 2.735407 2.161708 4.807562 3.695566 3.024163 3.422308 5.445525 2.667024 5.787149 4.718888 4.213653 4.941652 4.999134 4.591380 6.790170 4.057555 7.069249 4.849493 7.508647 5.381870 0.000000 4.304275 4.047175 2.188988 1.104944 2.723143 2.803210 3.438977 2.151823 4.158018 4.190546 2.711266 2.707621 4.741243 3.377213 5.276848 5.159830 4.049988 5.113742 5.649740 4.085292 6.153571 4.556414 6.576450 4.844803 6.954591 6.030608 1.783165 0.000000 3.803043 4.601967 2.154084 2.684825 1.108385 2.786425 3.510253 3.444808 2.152771 3.963403 2.950430 3.449697 2.737866 4.767349 3.343503 4.947365 4.179919 5.045691 5.297170 4.749146 4.097346 5.780170 4.525117 5.777567 4.833506 5.968894 3.633471 2.358857 0.000000 2.534043 4.015059 2.179485 2.778876 1.103187 3.498362 2.799283 2.841114 2.159224 4.443631 4.222016 2.744314 3.436163 3.931680 2.646018 5.706455 5.536598 6.176342 3.922462 3.771951 4.600232 4.710295 4.043070 4.647840 4.848970 4.389666 3.807170 3.034394 1.780347 0.000000 3.284403 2.579405 2.808385 4.121484 3.723810 2.181399 2.515144 5.184613 3.627762 1.093974 3.429748 6.205459 3.759128 5.586952 4.283441 2.163276 3.908939 3.432865 3.997925 7.350975 4.484446 6.837836 4.937028 7.631165 5.027919 5.350287 4.057887 4.739540 4.414062 4.472267 0.000000 5.217872 4.757527 2.781567 2.712477 3.230641 2.189472 4.223907 4.117549 4.131365 3.433338 1.095666 4.679028 4.056772 5.236887 5.511639 3.907104 2.159910 3.430662 6.614929 6.082936 5.374605 6.521856 6.545674 6.886047 6.494622 7.372583 2.910557 2.058194 2.634288 4.070864 4.351346 0.000000 4.484571 5.260416 3.520298 2.775828 3.073668 4.754632 4.359524 2.180849 4.443958 6.044569 4.942354 1.097126 5.437574 3.434848 5.078585 7.206191 6.309239 7.328977 5.707767 2.173675 6.718356 3.915855 6.429796 3.439923 7.151526 5.637119 3.767202 2.532242 2.815316 2.500894 6.311527 4.265978 0.000000 4.815827 5.386106 3.383587 4.551400 2.774664 2.827324 4.478371 5.693545 2.180641 3.217997 2.855265 5.987044 1.095776 6.836428 3.431696 3.603008 3.284565 3.640576 6.146396 7.287047 2.171884 8.002169 3.914190 8.203209 3.439151 7.285580 5.117770 4.335154 2.603671 3.794842 3.813983 3.248241 5.418890 0.000000 3.809714 2.767977 3.596727 2.744703 4.730365 4.590890 3.089235 2.175822 5.976570 5.291908 5.354178 3.431623 6.986707 1.096491 6.485466 6.494098 6.545682 7.052478 4.240196 3.917321 8.226397 2.178789 7.806080 3.443712 8.593877 3.979225 2.444063 3.693264 5.206881 4.501715 5.165603 5.290840 4.340990 6.971232 0.000000 2.567071 4.769200 3.746132 4.879939 2.750380 4.736344 3.623789 4.912807 2.171108 5.061606 5.748809 4.870835 3.426328 5.621623 1.095146 6.253896 6.824505 7.051259 3.372205 5.525783 3.911954 6.202341 2.178189 6.159875 3.442545 4.131974 5.732481 5.312035 3.642749 2.402350 4.685460 5.935312 4.747210 4.335757 6.031775 0.000000 5.742628 4.795579 4.763896 5.880776 5.557564 3.449983 4.901174 7.208701 5.251409 2.172363 3.907477 8.230035 4.692319 7.699969 6.079031 1.095771 3.432488 2.178405 6.427345 9.496842 5.069513 9.041831 6.380846 9.864402 5.923125 7.805681 5.622681 6.194706 5.903337 6.518447 2.479304 5.002865 8.175542 4.372880 7.184461 6.754486 0.000000 7.026563 6.235476 4.746463 4.991452 5.243050 3.454531 5.956553 6.479096 5.616875 3.911150 2.173848 7.147619 4.943757 7.442370 7.003554 3.433258 1.096039 2.180550 8.306846 8.550133 5.882469 8.797817 7.699517 9.294523 7.218770 9.303129 4.852855 4.487341 4.728656 6.251671 5.004960 2.474366 6.723933 3.901807 7.265715 7.677113 4.344535 0.000000 7.254373 6.274630 5.502607 6.232514 6.164878 3.955961 6.236109 7.740148 6.086936 3.445913 3.444813 8.630535 5.231639 8.473420 7.255478 2.183074 2.183167 1.095674 8.258823 10.013855 5.754949 9.878782 7.647335 10.581217 6.980615 9.506140 5.950686 6.123185 6.048131 7.239639 4.336696 4.333535 8.364831 4.428697 8.064790 8.032144 2.516912 2.518473 0.000000 2.122319 2.346848 4.048699 4.881598 4.747321 4.796743 2.532450 4.885901 4.917233 4.527948 6.195108 5.791967 5.899978 4.562418 4.689200 5.749426 7.140286 6.958774 1.103836 6.322865 6.556059 5.221225 5.493133 6.071175 6.381093 2.192825 4.965941 5.909930 5.799578 4.648736 3.608846 6.714866 6.367922 6.409002 4.209800 4.257049 5.926416 8.190395 7.904850 0.000000 2.060087 3.681329 4.441262 5.477320 4.518229 5.358574 3.230900 5.355710 4.326549 5.193745 6.728608 5.874225 5.426163 5.322585 3.610903 6.435951 7.731454 7.613239 1.102724 6.306441 5.863465 5.799329 4.239112 6.273129 5.355722 2.197288 5.892345 6.363495 5.623851 4.236565 4.317645 7.171306 6.280468 6.190829 5.315557 3.006080 6.636282 8.761715 8.573028 1.810420 0.000000 5.637712 6.613843 5.554207 4.742303 5.165232 6.974167 5.868432 3.454540 6.366516 8.146918 7.341091 2.176700 7.562306 3.916804 6.558468 9.420255 8.732010 9.689124 6.407198 1.096007 8.715077 3.437784 7.856826 2.179933 8.852196 5.733028 5.545968 4.793578 5.171816 4.248492 8.197824 6.703310 2.498057 7.735095 5.013256 5.871098 10.318099 9.174232 10.749337 7.196773 6.971808 0.000000 6.156344 7.053203 5.498905 6.874125 4.741726 4.956300 6.183743 7.891126 3.454035 4.746999 5.170788 8.108843 2.175056 8.940696 3.912878 4.781532 5.205040 5.017871 7.185201 9.285614 1.096109 10.023737 3.436459 10.182765 2.179927 8.485899 7.431022 6.778967 4.815449 5.559728 5.008081 5.700675 7.539869 2.493418 9.047636 5.008013 5.060328 5.759814 5.455596 7.447242 6.856225 9.641072 0.000000 5.137276 4.884375 5.614205 4.727972 6.307209 6.873334 5.012764 3.453617 7.534068 7.617451 7.630493 3.915049 8.758927 2.176390 7.720111 8.898380 8.910088 9.489826 5.165888 3.437757 9.942509 1.096176 9.039905 2.179677 10.074369 4.137032 4.748048 5.497532 6.787813 5.676790 7.366887 7.401409 5.011846 8.905335 2.505457 6.972474 9.564335 9.582022 10.525231 5.402808 6.141133 4.346308 10.878485 0.000000 4.628497 6.612582 5.743542 7.109491 4.736616 6.261754 5.612286 7.359057 3.455195 6.166656 7.200599 7.330582 3.914776 8.062776 2.176874 7.018154 7.945180 7.868730 5.035526 7.983520 3.436189 8.665641 1.096345 8.629065 2.179838 6.010950 7.882865 7.453630 5.455224 4.726571 5.719337 7.574427 7.077728 5.010447 8.360586 2.506229 7.237934 8.783188 8.658078 5.718072 4.220626 8.223168 4.346071 9.373752 0.000000 5.918894 6.478621 6.369277 5.472251 6.480318 7.820565 6.134622 3.949935 7.694814 8.794559 8.427216 3.443828 8.998886 3.445039 7.750146 10.131144 9.813890 10.599358 6.180070 2.182207 10.151224 2.182673 9.060136 1.095875 10.185671 5.057257 5.922550 5.918465 6.780963 5.581070 8.639030 7.964693 4.344888 9.221531 4.350162 6.900876 10.912006 10.380681 11.674082 6.798370 6.916087 2.514452 11.134045 2.514845 9.308894 0.000000 6.096965 7.569675 6.419263 7.901773 5.479921 6.351971 6.644006 8.569793 3.953809 6.041196 6.984533 8.661119 3.445686 9.454790 3.445381 6.411036 7.309988 7.045332 6.749531 9.585756 2.182911 10.312956 2.183515 10.374861 1.096081 7.982656 8.571856 8.038599 5.905700 5.922489 5.854020 7.492944 8.216841 4.344254 9.634423 4.350158 6.504148 8.020582 7.585876 7.169844 6.070271 9.859058 2.516146 11.090083 2.516037 11.187754 0.000000 2.714954 4.266814 4.797835 5.145291 4.809355 6.176593 3.781111 4.322143 5.258570 6.533817 7.369876 4.509872 6.630116 4.021982 4.705798 7.925922 8.630449 8.882505 2.184336 4.418906 7.382930 3.923146 5.715344 4.129140 6.995411 1.103558 5.674981 6.014999 5.747932 4.031309 5.903890 7.465198 5.172907 7.266320 4.384727 3.721475 8.380381 9.540403 9.941813 3.109707 2.555067 5.021178 8.449152 4.227889 5.702187 4.559969 7.838331 0.000000 2.790946 3.228616 4.487964 4.575502 5.068975 5.738210 3.248939 3.806328 5.779687 6.045578 6.933935 4.478241 7.045868 3.036007 5.587563 7.403355 8.147205 8.360243 2.181890 4.516671 7.955717 3.092995 6.697807 3.893354 7.809569 1.102037 4.774843 5.600950 5.969024 4.509570 5.424975 7.083143 5.347343 7.483017 3.034174 4.799953 7.845272 9.064016 9.401063 2.520466 3.111017 5.395418 8.947060 3.138512 6.874743 4.446831 8.712766 1.787448 0.000000 3.439872 4.338823 5.674983 6.105745 6.023949 6.832273 4.313993 5.444738 6.342150 6.878407 8.146729 5.954188 7.593122 4.812460 5.770290 8.188767 9.282647 9.309273 2.166876 5.898267 8.237354 4.745065 6.593698 5.320757 7.799339 1.106176 6.365255 7.112519 7.041907 5.453974 6.056437 8.419053 6.710387 8.225519 4.795840 4.914835 8.450224 10.269944 10.310396 2.557739 2.534746 6.611814 9.252846 4.679980 6.499448 5.672318 8.548585 1.792226 1.792652 0.000000 0.2834198 0.1594067 0.1338198 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= 296 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18474 LenP2D= 57555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.73D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1077.48918484278 -1077.57789611784 -0.088711275060 -1077.79678285809 -0.218886740250 -1076.80376643183 0.993016426266 -1077.84334687108 -1.039580439255 -1077.94026671595 -0.096919844872 -1077.94285309567 -0.002586379720 -1077.94377572534 -0.000922629667 -1077.94384361147 -0.000067886125 -1077.94385108883 -0.000007477365 -1077.94383051091 0.000020577926 -1077.94384376848 -0.000013257576 -1077.94384249743 0.000001271048 -1077.94384398420 -0.000001486766 -1077.94384401448 -0.000000030278 -1077.94384401635 -0.000000001875 -1077.94384401667 -0.000000000319 -1077.94384401668 -0.000000000013 -1077.94384401673 -0.000000000045 -1077.94384402 19 1.073585390469e+03 -7.182461566149e+03 2.693868318911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 3.02224467e-01 -4.17945636e-01 2.25966554e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000484781 -0.005755516 0.014595573 0.005734992 0.035128515 -0.056075492 0.000265526 0.002543982 -0.004020381 0.000291085 0.018086946 -0.001266673 0.013559729 -0.007561952 0.011270562 0.008075222 0.000040049 -0.001699946 -0.009930888 -0.021277543 0.047126054 -0.007807567 0.006531482 -0.000839067 0.008658613 0.002415057 0.003665410 -0.000388516 -0.004164088 -0.004948343 0.002894332 0.001219057 0.002583275 -0.000006913 -0.001080597 0.003887447 -0.001198441 0.002603027 0.002328622 -0.000236973 0.002715634 -0.005225011 0.004652787 -0.006035354 -0.003881506 -0.004537714 -0.003752941 -0.007396635 -0.002953621 0.006580844 0.006773611 -0.008867369 0.004841143 -0.001635647 -0.003487085 -0.008841722 -0.000832251 0.002146916 -0.003770230 0.010403136 -0.008473953 0.003663881 0.004812342 0.007040373 -0.000025575 -0.007508919 -0.000826050 -0.008105042 -0.004710298 0.009534415 -0.003675719 0.000683678 -0.008546922 -0.005293466 -0.000489958 0.009340676 0.003896235 -0.002821999 -0.000590144 -0.005502379 0.001727105 0.000904847 -0.005100642 -0.001295732 -0.002805689 0.002492697 -0.002821024 -0.005796482 0.004989161 -0.000645084 0.001058949 -0.001231770 -0.001178951 0.001239110 0.001697920 0.003506116 -0.003810573 0.001197098 0.004106606 0.000854497 0.003642184 0.002956318 -0.001116764 0.002376300 -0.002073551 0.000602654 -0.000019863 0.001416345 -0.002771374 -0.001057541 -0.003420657 -0.001552012 0.003650744 0.003355542 -0.004710075 0.002653428 -0.000863503 0.001201742 -0.001727706 -0.001499346 0.002734691 -0.001443068 -0.006465351 0.001701090 -0.001418785 0.004465698 -0.004434039 0.001541797 0.002533111 0.003358657 -0.000163069 -0.003707736 -0.000237467 -0.005131331 -0.002425679 0.005203619 -0.001750682 0.000819265 -0.005115823 -0.003332908 0.000016197 -0.000453447 -0.002578942 0.002488962 -0.001222861 0.000698975 -0.001407808 0.001309022 -0.005407724 -0.004364424 0.056075492 0.008309165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.95986970406 -1077.95987418287 -0.000004478815 -1077.95987405644 0.000000126431 -1077.95987420314 -0.000000146701 -1077.95987420589 -0.000000002746 -1077.95987420693 -0.000000001041 -1077.95987420701 -0.000000000083 -1077.95987420709 -0.000000000079 -1077.95987421 8 1.072301451890e+03 -7.087189895232e+03 2.647032572816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803680 -18.755822 -10.025006 -9.954326 -9.941658 -9.917732 -9.916062 -9.908409 -9.907479 -9.906954 -9.906501 -9.906114 -9.905616 -9.905535 -9.904681 -9.904577 -9.903563 -9.902350 -9.900958 -9.900729 -9.896999 -9.896600 -9.895980 -9.892828 -9.892497 -9.891841 -1.005484 -0.926639 -0.788397 -0.776572 -0.766622 -0.744310 -0.700156 -0.693806 -0.681099 -0.674107 -0.673272 -0.662913 -0.651644 -0.613125 -0.600165 -0.571947 -0.547888 -0.545687 -0.535566 -0.530821 -0.522139 -0.516448 -0.490524 -0.470263 -0.458192 -0.454251 -0.432699 -0.424337 -0.416162 -0.411593 -0.407443 -0.403511 -0.398854 -0.394018 -0.393741 -0.379557 -0.376250 -0.374306 -0.372317 -0.368718 -0.362054 -0.352543 -0.350225 -0.349893 -0.335590 -0.332115 -0.328869 -0.324974 -0.318340 -0.312262 -0.308180 -0.305013 -0.299014 -0.295973 -0.290161 -0.287403 -0.283618 -0.279646 -0.253560 -0.227812 -0.226446 -0.224845 -0.222977 -0.217594 -0.210589 -0.207644 -0.049697 -0.043814 -0.038657 -0.036948 -0.033210 -0.027548 -0.024358 0.053032 0.075603 0.081300 0.085998 0.090939 0.094814 0.096496 0.102185 0.108141 0.118707 0.125143 0.126132 0.129853 0.131294 0.134646 0.137486 0.138887 0.142917 0.144582 0.148852 0.152382 0.155268 0.158237 0.161866 0.165151 0.168958 0.173242 0.179533 0.186723 0.189599 0.192663 0.195308 0.198471 0.210520 0.213034 0.221877 0.225972 0.231585 0.234569 0.239234 0.244227 0.250723 0.253006 0.261419 0.264989 0.266745 0.272346 0.276933 0.280747 0.292068 0.294554 0.297888 0.301539 0.304468 0.316175 0.319372 0.322642 0.326354 0.332625 0.338944 0.342712 0.345388 0.350036 0.354727 0.358442 0.364807 0.366592 0.373013 0.375375 0.378379 0.380777 0.383314 0.387259 0.390349 0.394961 0.396552 0.397006 0.407479 0.410543 0.415649 0.419257 0.422705 0.428965 0.434265 0.438541 0.443913 0.450275 0.452725 0.454527 0.458273 0.468720 0.481100 0.484518 0.490184 0.495772 0.502875 0.507150 0.520847 0.524811 0.530888 0.536915 0.551734 0.560743 0.573929 0.584414 0.593532 0.599086 0.608152 0.612774 0.621000 0.625070 0.632643 0.638053 0.644483 0.651359 0.660048 0.666882 0.677592 0.679990 0.690725 0.705991 0.709029 0.731990 0.746682 0.752125 0.764430 0.780090 0.803668 0.818823 0.822221 0.848890 0.877032 0.888409 0.895621 0.907234 0.915620 0.918766 0.923001 0.927879 0.941643 0.945752 0.959580 0.969471 0.978940 0.986056 0.993050 1.003959 1.021167 1.030885 1.044546 1.050491 1.052863 1.073064 1.079032 1.089345 1.093319 1.112726 1.128803 1.132424 1.143887 1.157959 1.166775 1.171075 1.204439 1.210266 1.228172 1.249709 1.264549 1.284993 1.288856 1.313339 1.340679 1.356329 1.378199 1.397146 1.416050 1.453705 1.492569 1.512562 1.528398 1.550502 1.744183 1.820416 22.294016 22.367376 22.381652 22.498774 22.504248 22.548479 22.554003 22.559646 22.564561 22.570372 22.585045 22.624783 22.636831 22.647333 22.665818 22.682645 22.690271 22.699003 22.705981 22.717958 22.752241 22.783332 22.790468 22.798955 41.533321 41.598463 29.115077 29.116334 15.955149 15.959225 15.957652 15.954579 15.955094 15.955708 15.955640 15.955983 15.955950 15.955410 15.954598 15.955419 15.955669 15.954455 15.955544 15.954463 15.955618 15.953937 15.955927 15.955926 15.955854 15.954432 15.954337 15.956608 2.481123 2.809346 1.438097 1.481336 1.485930 1.468167 1.532094 1.547480 1.591781 1.603030 1.600656 1.603709 1.637397 1.520249 1.592503 1.516133 1.428130 1.435734 1.434318 1.506359 1.473302 1.491185 1.529906 1.121486 1.025213 1.026768 1.243186 1.364427 1.311558 1.376462 1.551824 1.378752 1.361106 1.387103 1.480505 1.327290 1.303409 1.232675 1.243513 1.277291 1.203700 1.270865 1.343949 1.332518 1.216620 1.241921 1.353189 1.297330 1.088661 1.189161 1.134361 1.324449 1.373441 1.435042 1.522948 1.642782 1.396445 1.593391 2.306648 1.829923 1.150392 1.341923 1.395770 1.199984 1.330433 1.249758 2.090119 1.413425 1.411630 1.398028 1.565170 1.423588 1.419622 2.215693 1.266345 1.195367 1.258087 1.539620 1.301296 1.346808 1.298463 1.378803 1.448567 1.186360 1.267219 1.168635 1.333481 1.189804 1.203621 1.159716 1.264136 1.253294 1.161801 1.134791 1.278900 1.401095 1.374227 1.237422 1.233381 1.181900 1.448142 1.447143 1.245924 1.225858 1.504823 1.515281 1.386406 1.462176 1.265449 1.384471 1.167057 1.304514 1.102988 1.164788 1.341705 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85924 0.94960 0.90967 1.21985 1.03836 1.15720 0.44051 0.19827 0.35883 1.13251 0.85913 0.97207 0.86859 1.05748 1.22741 1.09609 0.38186 0.40336 0.25297 1.17439 0.81371 0.72209 0.62020 0.85898 0.86331 0.84630 -0.00979 0.00805 -0.00865 1.17427 0.81403 0.71898 0.73161 0.85369 0.87638 0.93834 0.06612 0.16289 0.29873 1.17426 0.81401 0.71821 0.73888 0.91325 0.89482 0.86511 0.18147 0.13883 0.15761 1.17440 0.81383 0.75159 0.42925 0.85938 0.84107 0.87644 -0.03090 -0.02296 -0.15602 1.17465 0.81366 0.80276 0.30693 0.73815 0.79365 0.89476 0.17074 0.04807 0.09610 1.17440 0.81390 0.75385 0.41000 0.88601 0.78858 0.90408 -0.10230 0.11412 -0.23596 1.17441 0.81391 0.75423 0.40927 0.90223 0.90384 0.76981 -0.21935 -0.17997 0.19074 1.17438 0.81395 0.75337 0.57140 0.88082 0.85739 0.87681 0.05289 0.20389 0.16663 1.17435 0.81401 0.74826 0.55514 0.89254 0.85068 0.88013 0.10054 0.14444 0.22138 1.17439 0.81401 0.75137 0.56109 0.90920 0.79051 0.91241 0.10471 0.21503 0.17301 1.17439 0.81397 0.75301 0.56037 0.91158 0.93519 0.76449 0.02135 0.20566 0.24650 1.17439 0.81401 0.75260 0.56450 0.90134 0.79194 0.91821 0.05668 0.23857 0.20302 1.17440 0.81398 0.75435 0.55501 0.93838 0.90897 0.76042 0.18570 0.07792 0.23543 1.17441 0.81410 0.75428 0.53748 0.88698 0.84161 0.87741 0.10733 0.09745 0.15718 1.17441 0.81411 0.75219 0.54680 0.87920 0.85421 0.87337 0.05550 0.20591 0.11588 1.17442 0.81415 0.75461 0.54094 0.89516 0.84749 0.86111 0.15739 0.13718 0.06265 1.17444 0.81415 0.74929 0.61395 0.89869 0.88651 0.79012 0.07987 0.13841 0.11544 1.17441 0.81413 0.75430 0.52878 0.89923 0.78751 0.91793 0.01871 0.23226 0.11818 1.17441 0.81413 0.75427 0.52404 0.93283 0.90934 0.76322 0.15007 -0.02205 0.24266 1.17441 0.81413 0.75440 0.52800 0.90843 0.78389 0.91208 0.08122 0.19523 0.09376 1.17441 0.81413 0.75343 0.52364 0.91205 0.92979 0.76436 -0.03994 0.16048 0.25474 1.17442 0.81417 0.75470 0.53764 0.91770 0.78841 0.89628 0.14880 0.21641 -0.00533 1.17442 0.81417 0.75429 0.53660 0.92216 0.91703 0.76374 0.07236 0.05541 0.23858 1.17423 0.81437 0.72727 0.68174 0.85452 0.93597 0.92831 0.10424 0.22621 0.20926 0.51021 0.23271 0.51525 0.27291 0.51307 0.29446 0.51323 0.23622 0.51709 0.24829 0.51857 0.26152 0.51715 0.24743 0.51644 0.22994 0.51425 0.22159 0.51620 0.24489 0.51609 0.25963 0.51644 0.25964 0.51592 0.25567 0.50929 0.25141 0.51570 0.26291 0.51632 0.25861 0.51663 0.26041 0.51620 0.25639 0.51694 0.26287 0.51600 0.25517 0.51641 0.25901 0.50833 0.26380 0.50945 0.23834 0.50712 0.28110 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263930 -0.251470 0.111412 -0.635046 -0.596445 0.463927 0.160532 0.493313 0.480889 -0.351542 -0.381467 -0.405741 -0.386508 -0.415257 -0.404561 -0.248234 -0.271573 -0.245093 -0.260861 -0.245451 -0.242924 -0.245561 -0.247083 -0.243206 -0.248770 -0.656120 0.257080 0.211838 0.192471 0.250551 0.234621 0.219913 0.235414 0.253621 0.264170 0.238912 0.224288 0.223926 0.228413 0.239298 0.221387 0.225068 0.222952 0.227408 0.220187 0.228836 0.224574 0.227862 0.252205 0.211775 0.00000 2.42271969e-01 -4.86757562e-01 2.28386832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6158 -1.2372 0.5805 1.4990 -138.9883 -146.8354 -151.3130 -9.0830 0.1799 10.3744 6.7239 -1.1232 -5.6008 -9.0830 0.1799 10.3744 -13.1716 -8.5776 -2.4647 -29.2468 -0.9811 -17.7864 12.8065 1.4527 -5.3240 -6.5103 -6571.6072 -3247.6607 -1766.8902 -169.3034 88.0540 -33.5215 158.8041 172.6837 159.7572 -1686.0178 -1411.5337 -875.6132 -44.3125 -20.9499 -75.8387 0 -1077.9598742 5.294E-9 6.365E-6 4.9990923,-0.8350637,-4.1640286,-6.7529943,0.1337848,7.713143 C01 [X(C24H24O2)] 0.242272 -0.4867576 0.2283868 @ 0.000013488 -0.000016096 -0.000009058 0.000002013 -0.000012168 0.000011307 0.000026488 0.000004262 0.000004373 -0.000021772 0.000007814 0.000003004 -0.000007205 0.000000281 -0.000006777 -0.000009956 -0.000011988 -0.000006154 -0.000012764 0.000015744 -0.000014571 0.000002983 -0.000000761 -0.000008562 -0.000003485 0.000006748 0.000005496 -0.000000020 0.000002641 -0.000003461 0.000002130 0.000000822 -0.000009118 -0.000000718 0.000006800 0.000002235 0.000009710 -0.000001348 -0.000000675 0.000006008 -0.000000798 -0.000001191 -0.000001679 -0.000008908 0.000000471 0.000004651 -0.000008135 -0.000008759 -0.000005757 -0.000001179 -0.000009230 -0.000000628 -0.000003667 -0.000004826 -0.000005990 0.000008591 0.000005801 0.000000024 0.000005569 0.000002604 -0.000001146 -0.000004615 -0.000000625 -0.000004390 0.000003377 0.000007498 0.000006161 0.000003436 0.000003027 -0.000001080 0.000004957 0.000005115 -0.000001208 0.000000481 0.000003228 0.000009213 0.000000416 0.000016485 -0.000001797 -0.000002203 -0.000002176 -0.000001131 0.000003725 -0.000002747 -0.000003214 0.000004575 0.000001642 -0.000003999 0.000003419 0.000003989 0.000001990 -0.000007153 -0.000004138 -0.000002573 0.000002357 -0.000005979 -0.000001799 0.000007604 0.000000367 -0.000004085 -0.000000601 -0.000003837 -0.000000460 0.000000862 0.000002003 -0.000001607 0.000002451 0.000005079 0.000000511 -0.000006903 -0.000005525 -0.000002940 -0.000000807 -0.000010591 -0.000001043 -0.000005382 -0.000011619 0.000003214 -0.000007120 0.000003304 0.000005348 -0.000005525 0.000008779 -0.000003373 0.000009656 0.000004189 0.000000199 -0.000001078 -0.000002423 0.000000266 0.000001575 0.000002930 0.000003162 0.000000093 0.000007121 -0.000001675 0.000006512 0.000004822 0.000002020 -0.000000218 0.000002613 0.000002249 -0.000002436 0.000003484 0.000001035 -0.000003118 0.000007589 0.000004630 -0.000002559 0.000003490 320.2555999999998 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000258637 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4301.inp" -scrdir="/scratch/" chk=000258637-Freq.chk nprocshared=4 mem=3GB #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 000258637 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000045 0.086033 0.024500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2289.8959989215 308 720 308 92 92 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 50 50 50 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 0 320.2555999999998 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322349 0.000000 2.446746 2.475859 0.000000 3.432273 3.014307 1.591725 0.000000 2.728828 3.802559 1.576154 2.580571 0.000000 3.600791 3.014394 1.548681 2.555878 2.561057 0.000000 1.388677 1.254771 1.543722 2.483236 2.612719 2.533652 0.000000 3.473350 3.487224 2.649898 1.522722 3.214411 3.956564 2.967344 0.000000 3.085124 4.473770 2.665271 4.007695 1.527241 3.119923 3.310185 4.672061 0.000000 3.852727 3.061446 2.593321 3.786197 3.528306 1.417367 2.888996 5.075012 3.577748 0.000000 4.899671 4.272932 2.573679 2.986946 3.245511 1.420265 3.840761 4.490702 3.873233 2.430721 0.000000 4.124711 4.733963 3.490783 2.567018 3.416783 4.857967 3.989148 1.420199 4.834544 6.065394 5.241289 0.000000 4.291983 5.272781 3.434405 4.781497 2.568064 3.234068 4.261853 5.725848 1.420496 3.468905 3.655828 5.949714 0.000000 3.734580 3.351267 3.541834 2.552637 4.358792 4.775061 3.265377 1.420156 5.695128 5.663817 5.468075 2.438201 6.805229 0.000000 3.025151 4.936283 3.647914 4.967968 2.561062 4.316034 3.787096 5.312023 1.419419 4.545681 5.235199 5.353931 2.435134 6.157170 0.000000 5.241097 4.318790 3.892793 4.934558 4.706567 2.464129 4.290417 6.327204 4.585375 1.411985 2.811759 7.310023 4.067575 6.931560 5.592424 0.000000 6.055224 5.250361 3.881206 4.351424 4.499577 2.467932 4.983788 5.868808 4.821608 2.815168 1.412311 6.641606 4.230317 6.772922 6.168586 2.436075 0.000000 6.205514 5.277800 4.407104 5.173199 5.114462 2.860288 5.173454 6.672335 5.132711 2.451406 2.450177 7.566820 4.420932 7.422876 6.330917 1.412458 1.413399 0.000000 1.498164 2.774900 3.842275 4.678971 4.216965 4.853699 2.468544 4.496087 4.384638 4.816799 6.219985 5.174589 5.536227 4.320307 3.984895 6.132126 7.289493 7.260247 0.000000 4.864924 5.616091 4.758748 3.866918 4.630781 6.192117 4.967988 2.465587 5.930264 7.327938 6.643518 1.412712 7.145583 2.820848 6.201829 8.619157 8.044872 8.943615 5.624862 0.000000 5.173634 6.290229 4.737607 6.156459 3.869320 4.455431 5.336329 7.050165 2.466280 4.351998 4.887963 7.235044 1.412876 8.070454 2.816810 4.706244 5.208559 5.128443 6.206021 8.356335 0.000000 4.541510 4.511784 4.797471 3.856792 5.366475 6.127876 4.409003 2.464613 6.654088 6.999845 6.824045 2.818964 7.875440 1.412900 6.911499 8.301016 8.153621 8.822291 4.852959 2.442728 9.092960 0.000000 4.183236 6.013494 4.896653 6.303771 3.865214 5.297184 4.967276 6.718388 2.466643 5.255640 6.162925 6.752285 2.818498 7.532086 1.412882 6.078534 6.881139 6.849330 4.872777 7.562886 2.440506 8.271174 0.000000 5.050530 5.528000 5.303084 4.376456 5.483399 6.737910 5.146914 2.854068 6.759182 7.738751 7.333590 2.449844 8.028485 2.450969 6.933059 9.062479 8.718974 9.507622 5.481377 1.414217 9.224245 1.414108 8.286375 0.000000 5.135164 6.620053 5.349627 6.815265 4.383962 5.359685 5.639717 7.483277 2.857728 5.175971 6.023771 7.587300 2.451344 8.394476 2.450606 5.692048 6.475660 6.328098 5.926034 8.545848 1.413736 9.274234 1.414146 9.345048 0.000000 2.484849 3.566032 4.641957 5.045427 4.974651 5.882059 3.365318 4.393183 5.417386 6.072750 7.156002 4.907640 6.704219 3.898935 4.979477 7.432974 8.344083 8.472982 1.529783 4.976742 7.462756 3.987798 5.960405 4.547251 7.145248 0.000000 3.937216 2.789694 2.179880 1.104486 3.507099 2.651479 2.735408 2.161708 4.807562 3.695566 3.024163 3.422308 5.445525 2.667024 5.787149 4.718888 4.213653 4.941651 4.999134 4.591380 6.790170 4.057555 7.069249 4.849493 7.508646 5.381870 0.000000 4.304275 4.047176 2.188988 1.104944 2.723144 2.803211 3.438977 2.151823 4.158019 4.190547 2.711266 2.707621 4.741244 3.377213 5.276849 5.159830 4.049988 5.113742 5.649740 4.085292 6.153572 4.556413 6.576451 4.844802 6.954591 6.030608 1.783165 0.000000 3.803043 4.601967 2.154084 2.684826 1.108385 2.786425 3.510253 3.444808 2.152770 3.963403 2.950429 3.449698 2.737865 4.767349 3.343502 4.947365 4.179919 5.045691 5.297170 4.749146 4.097345 5.780170 4.525117 5.777567 4.833506 5.968894 3.633471 2.358858 0.000000 2.534042 4.015059 2.179485 2.778876 1.103186 3.498361 2.799282 2.841115 2.159224 4.443631 4.222015 2.744314 3.436163 3.931680 2.646018 5.706455 5.536599 6.176342 3.922462 3.771951 4.600232 4.710294 4.043070 4.647840 4.848970 4.389665 3.807170 3.034395 1.780348 0.000000 3.284403 2.579405 2.808385 4.121484 3.723810 2.181398 2.515144 5.184613 3.627762 1.093974 3.429748 6.205459 3.759127 5.586952 4.283441 2.163276 3.908939 3.432865 3.997925 7.350975 4.484446 6.837836 4.937028 7.631165 5.027918 5.350287 4.057887 4.739540 4.414061 4.472267 0.000000 5.217872 4.757527 2.781568 2.712477 3.230640 2.189472 4.223907 4.117549 4.131364 3.433338 1.095666 4.679028 4.056772 5.236887 5.511638 3.907104 2.159910 3.430662 6.614929 6.082936 5.374605 6.521856 6.545674 6.886047 6.494621 7.372583 2.910557 2.058194 2.634287 4.070864 4.351346 0.000000 4.484571 5.260417 3.520297 2.775829 3.073668 4.754632 4.359524 2.180849 4.443958 6.044569 4.942354 1.097126 5.437574 3.434849 5.078585 7.206190 6.309239 7.328977 5.707768 2.173676 6.718356 3.915855 6.429796 3.439924 7.151525 5.637120 3.767202 2.532242 2.815316 2.500894 6.311527 4.265978 0.000000 4.815827 5.386106 3.383588 4.551401 2.774664 2.827323 4.478371 5.693545 2.180641 3.217998 2.855264 5.987045 1.095777 6.836428 3.431697 3.603008 3.284565 3.640576 6.146397 7.287047 2.171885 8.002169 3.914190 8.203209 3.439151 7.285580 5.117770 4.335154 2.603671 3.794842 3.813983 3.248240 5.418890 0.000000 3.809714 2.767976 3.596726 2.744702 4.730365 4.590890 3.089235 2.175822 5.976571 5.291907 5.354178 3.431624 6.986706 1.096490 6.485466 6.494098 6.545682 7.052478 4.240196 3.917321 8.226397 2.178789 7.806080 3.443712 8.593876 3.979224 2.444063 3.693264 5.206881 4.501715 5.165603 5.290840 4.340991 6.971232 0.000000 2.567070 4.769200 3.746131 4.879939 2.750380 4.736344 3.623788 4.912807 2.171108 5.061607 5.748809 4.870836 3.426329 5.621623 1.095146 6.253896 6.824506 7.051259 3.372205 5.525783 3.911954 6.202341 2.178189 6.159875 3.442545 4.131973 5.732481 5.312036 3.642749 2.402350 4.685460 5.935312 4.747210 4.335758 6.031775 0.000000 5.742629 4.795579 4.763897 5.880776 5.557564 3.449983 4.901174 7.208701 5.251409 2.172364 3.907478 8.230036 4.692318 7.699969 6.079031 1.095771 3.432489 2.178405 6.427344 9.496842 5.069513 9.041831 6.380846 9.864401 5.923124 7.805681 5.622681 6.194707 5.903337 6.518447 2.479304 5.002865 8.175542 4.372880 7.184461 6.754486 0.000000 7.026563 6.235476 4.746464 4.991452 5.243050 3.454532 5.956553 6.479096 5.616875 3.911150 2.173848 7.147619 4.943757 7.442370 7.003554 3.433258 1.096039 2.180550 8.306846 8.550133 5.882469 8.797817 7.699517 9.294523 7.218769 9.303129 4.852855 4.487341 4.728656 6.251671 5.004960 2.474366 6.723933 3.901806 7.265715 7.677113 4.344535 0.000000 7.254373 6.274630 5.502607 6.232514 6.164878 3.955961 6.236109 7.740148 6.086936 3.445913 3.444814 8.630535 5.231639 8.473420 7.255478 2.183075 2.183167 1.095674 8.258822 10.013855 5.754950 9.878781 7.647336 10.581216 6.980615 9.506140 5.950685 6.123185 6.048131 7.239639 4.336696 4.333535 8.364830 4.428696 8.064790 8.032144 2.516913 2.518473 0.000000 2.122318 2.346848 4.048699 4.881597 4.747320 4.796742 2.532450 4.885901 4.917233 4.527948 6.195108 5.791967 5.899977 4.562417 4.689200 5.749426 7.140286 6.958774 1.103836 6.322864 6.556058 5.221225 5.493133 6.071174 6.381092 2.192824 4.965941 5.909930 5.799577 4.648735 3.608846 6.714866 6.367922 6.409002 4.209800 4.257048 5.926416 8.190395 7.904850 0.000000 2.060087 3.681329 4.441261 5.477320 4.518229 5.358574 3.230900 5.355710 4.326549 5.193745 6.728608 5.874225 5.426163 5.322585 3.610903 6.435951 7.731454 7.613239 1.102724 6.306441 5.863465 5.799328 4.239112 6.273128 5.355722 2.197288 5.892345 6.363495 5.623851 4.236564 4.317645 7.171306 6.280468 6.190829 5.315557 3.006079 6.636283 8.761716 8.573028 1.810420 0.000000 5.637712 6.613843 5.554206 4.742303 5.165232 6.974166 5.868431 3.454540 6.366516 8.146917 7.341090 2.176700 7.562305 3.916805 6.558468 9.420255 8.732010 9.689124 6.407198 1.096007 8.715076 3.437784 7.856825 2.179933 8.852195 5.733028 5.545968 4.793577 5.171816 4.248492 8.197824 6.703310 2.498057 7.735095 5.013256 5.871097 10.318099 9.174232 10.749336 7.196773 6.971808 0.000000 6.156343 7.053203 5.498905 6.874125 4.741726 4.956299 6.183742 7.891126 3.454034 4.746999 5.170788 8.108844 2.175056 8.940696 3.912877 4.781532 5.205040 5.017870 7.185200 9.285613 1.096109 10.023736 3.436459 10.182764 2.179926 8.485898 7.431021 6.778968 4.815449 5.559728 5.008080 5.700674 7.539868 2.493418 9.047635 5.008013 5.060328 5.759813 5.455596 7.447241 6.856225 9.641071 0.000000 5.137276 4.884375 5.614204 4.727972 6.307209 6.873334 5.012763 3.453617 7.534068 7.617450 7.630492 3.915049 8.758927 2.176390 7.720111 8.898379 8.910088 9.489826 5.165887 3.437757 9.942509 1.096176 9.039905 2.179677 10.074368 4.137032 4.748048 5.497532 6.787813 5.676790 7.366887 7.401408 5.011847 8.905335 2.505457 6.972474 9.564335 9.582022 10.525230 5.402808 6.141133 4.346309 10.878484 0.000000 4.628497 6.612582 5.743541 7.109491 4.736616 6.261753 5.612285 7.359057 3.455194 6.166655 7.200599 7.330583 3.914775 8.062775 2.176873 7.018153 7.945180 7.868730 5.035527 7.983520 3.436188 8.665640 1.096344 8.629065 2.179838 6.010950 7.882865 7.453630 5.455223 4.726570 5.719337 7.574426 7.077728 5.010447 8.360585 2.506229 7.237933 8.783187 8.658077 5.718071 4.220626 8.223168 4.346069 9.373752 0.000000 5.918894 6.478621 6.369276 5.472251 6.480318 7.820565 6.134622 3.949935 7.694814 8.794558 8.427216 3.443828 8.998886 3.445040 7.750146 10.131144 9.813890 10.599358 6.180070 2.182207 10.151223 2.182673 9.060136 1.095876 10.185671 5.057257 5.922551 5.918465 6.780963 5.581070 8.639030 7.964693 4.344888 9.221532 4.350163 6.900876 10.912006 10.380681 11.674082 6.798369 6.916087 2.514452 11.134045 2.514845 9.308895 0.000000 6.096965 7.569675 6.419263 7.901773 5.479921 6.351970 6.644005 8.569792 3.953809 6.041196 6.984533 8.661119 3.445686 9.454789 3.445380 6.411036 7.309989 7.045332 6.749531 9.585755 2.182911 10.312955 2.183515 10.374861 1.096081 7.982656 8.571856 8.038599 5.905699 5.922488 5.854020 7.492944 8.216841 4.344254 9.634422 4.350158 6.504147 8.020582 7.585876 7.169844 6.070270 9.859057 2.516146 11.090082 2.516036 11.187753 0.000000 2.714954 4.266814 4.797834 5.145290 4.809355 6.176593 3.781111 4.322143 5.258570 6.533817 7.369876 4.509872 6.630116 4.021982 4.705799 7.925922 8.630450 8.882505 2.184336 4.418906 7.382929 3.923146 5.715344 4.129140 6.995411 1.103558 5.674981 6.014999 5.747932 4.031309 5.903890 7.465198 5.172907 7.266321 4.384727 3.721475 8.380381 9.540403 9.941813 3.109707 2.555066 5.021178 8.449151 4.227889 5.702188 4.559969 7.838330 0.000000 2.790946 3.228615 4.487963 4.575502 5.068975 5.738210 3.248939 3.806328 5.779687 6.045578 6.933935 4.478242 7.045868 3.036007 5.587564 7.403355 8.147206 8.360243 2.181890 4.516671 7.955717 3.092994 6.697807 3.893354 7.809569 1.102037 4.774843 5.600950 5.969024 4.509569 5.424975 7.083143 5.347344 7.483017 3.034174 4.799952 7.845272 9.064017 9.401063 2.520466 3.111017 5.395418 8.947060 3.138511 6.874743 4.446830 8.712765 1.787448 0.000000 3.439872 4.338822 5.674983 6.105745 6.023949 6.832273 4.313993 5.444738 6.342150 6.878407 8.146729 5.954188 7.593122 4.812460 5.770290 8.188766 9.282647 9.309273 2.166876 5.898267 8.237353 4.745065 6.593698 5.320757 7.799338 1.106176 6.365255 7.112519 7.041907 5.453973 6.056437 8.419053 6.710387 8.225519 4.795840 4.914835 8.450224 10.269944 10.310396 2.557739 2.534745 6.611814 9.252845 4.679980 6.499448 5.672318 8.548585 1.792227 1.792652 0.000000 C24H24O2 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 0 320.2555999999998 AuxInfo=1/0/N:26,19,24,25,18,20,22,21,23,16,17,12,14,13,15,10,11,4,5,8,9,6,7,3,2,1/E:(3,4)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:50OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s6;s8;s9;s8;s9;s10;s11;s16s17;s1;s12;s13;s14;s15;s20s22;s21s23;s19;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2834198 0.1594067 0.1338198 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= 20910 NPrTT= 106648 LenC2= 18474 LenP2D= 57555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.73D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 296 296 296 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1077.52607676278 -1077.56297839497 -0.036901632192 -1077.75971514491 -0.196736749939 -1077.12470700536 0.635008139548 -1077.91089372924 -0.786186723885 -1077.95782680928 -0.046933080041 -1077.95984003984 -0.002013230555 -1077.95992791601 -0.000087876176 -1077.95994866441 -0.000020748399 -1077.95980059064 0.000148073779 -1077.95981078337 -0.000010192739 -1077.95980057136 0.000010212016 -1077.95981327810 -0.000012706742 -1077.95981379118 -0.000000513082 -1077.95981379865 -0.000000007463 -1077.95981379904 -0.000000000393 -1077.95981379913 -0.000000000089 -1077.95981379918 -0.000000000050 -1077.95981380 18 1.072301759346e+03 -7.087190061307e+03 2.647032489240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 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= 780000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.10D+02 7.20D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.31D+02 2.96D+00. 150 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 4.33D-01 4.32D-02. 150 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.19D-04 5.85D-04. 97 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.62D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.86D-12 9.61D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.87D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.787 27.735 238.587 -3.622 8.482 202.430 535.408 69.139 441.128 -4.434 16.105 413.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13015.400S 2018-02-22T01:15:23.000+01:00 -18.80369 -18.75583 -10.02501 -9.95433 -9.94164 -9.91772 -9.91604 -9.90839 -9.90747 -9.90695 -9.90650 -9.90610 -9.90560 -9.90556 -9.90467 -9.90457 -9.90356 -9.90234 -9.90096 -9.90072 -9.89701 -9.89661 -9.89599 -9.89285 -9.89251 -9.89184 -1.00549 -0.92665 -0.78839 -0.77657 -0.76663 -0.74431 -0.70016 -0.69381 -0.68110 -0.67410 -0.67327 -0.66292 -0.65164 -0.61313 -0.60017 -0.57195 -0.54788 -0.54568 -0.53557 -0.53082 -0.52214 -0.51645 -0.49052 -0.47026 -0.45819 -0.45425 -0.43270 -0.42434 -0.41616 -0.41159 -0.40744 -0.40352 -0.39885 -0.39402 -0.39374 -0.37956 -0.37625 -0.37430 -0.37231 -0.36872 -0.36206 -0.35254 -0.35023 -0.34990 -0.33559 -0.33212 -0.32887 -0.32498 -0.31834 -0.31226 -0.30819 -0.30501 -0.29901 -0.29597 -0.29017 -0.28740 -0.28363 -0.27965 -0.25357 -0.22781 -0.22644 -0.22484 -0.22297 -0.21759 -0.21059 -0.20765 -0.04970 -0.04381 -0.03865 -0.03694 -0.03321 -0.02756 -0.02437 0.05303 0.07561 0.08131 0.08600 0.09094 0.09481 0.09650 0.10218 0.10814 0.11871 0.12515 0.12613 0.12986 0.13130 0.13465 0.13749 0.13889 0.14292 0.14458 0.14886 0.15238 0.15527 0.15825 0.16187 0.16515 0.16896 0.17325 0.17954 0.18673 0.18960 0.19267 0.19531 0.19848 0.21056 0.21304 0.22189 0.22598 0.23159 0.23458 0.23923 0.24422 0.25072 0.25300 0.26143 0.26498 0.26676 0.27234 0.27693 0.28074 0.29206 0.29456 0.29789 0.30154 0.30447 0.31617 0.31937 0.32265 0.32636 0.33262 0.33894 0.34271 0.34537 0.35004 0.35472 0.35844 0.36481 0.36659 0.37301 0.37538 0.37838 0.38075 0.38331 0.38726 0.39035 0.39498 0.39655 0.39701 0.40749 0.41056 0.41564 0.41924 0.42272 0.42897 0.43426 0.43851 0.44394 0.45028 0.45272 0.45453 0.45828 0.46868 0.48110 0.48452 0.49021 0.49576 0.50289 0.50716 0.52082 0.52484 0.53089 0.53694 0.55173 0.56076 0.57394 0.58442 0.59353 0.59909 0.60816 0.61277 0.62099 0.62507 0.63263 0.63805 0.64451 0.65135 0.66007 0.66684 0.67757 0.67995 0.69073 0.70599 0.70906 0.73200 0.74669 0.75213 0.76443 0.78008 0.80368 0.81883 0.82222 0.84890 0.87703 0.88842 0.89563 0.90723 0.91562 0.91877 0.92301 0.92788 0.94165 0.94574 0.95957 0.96946 0.97894 0.98604 0.99306 1.00395 1.02115 1.03089 1.04453 1.05047 1.05286 1.07304 1.07904 1.08935 1.09332 1.11272 1.12881 1.13241 1.14390 1.15794 1.16677 1.17108 1.20444 1.21025 1.22818 1.24971 1.26455 1.28500 1.28886 1.31335 1.34068 1.35634 1.37825 1.39717 1.41605 1.45372 1.49257 1.51255 1.52840 1.55050 1.74416 1.82043 22.29402 22.36737 22.38166 22.49877 22.50424 22.54849 22.55401 22.55964 22.56456 22.57037 22.58504 22.62478 22.63684 22.64734 22.66581 22.68265 22.69028 22.69901 22.70598 22.71796 22.75225 22.78334 22.79048 22.79894 41.53331 41.59845 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263865 -0.251421 0.112031 -0.634913 -0.596585 0.463937 0.160105 0.493357 0.480413 -0.351564 -0.381422 -0.405790 -0.386414 -0.415204 -0.404286 -0.248272 -0.271561 -0.245106 -0.260755 -0.245383 -0.242973 -0.245553 -0.247128 -0.243278 -0.248763 -0.656121 0.256987 0.211766 0.192496 0.250594 0.234587 0.219921 0.235405 0.253628 0.264091 0.238888 0.224284 0.223924 0.228404 0.239303 0.221360 0.225034 0.222979 0.227398 0.220214 0.228848 0.224582 0.227852 0.252196 0.211775 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 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.263865 -0.251421 0.112031 -0.166160 -0.153495 0.463937 0.160105 0.493357 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4948 6.9703 21.3171 33.8645 43.0966 50.9363 60.1208 67.6457 81.4719 104.8847 118.7243 139.5947 159.3650 188.5602 198.2656 213.6312 228.6698 244.4034 267.5507 293.7097 335.3697 352.0463 367.4819 398.0535 405.1198 407.2538 415.3682 423.0858 454.0178 493.2318 526.0039 551.1102 585.2772 610.5491 617.9398 618.3965 618.6549 632.2772 697.9807 701.1332 705.6099 708.7495 726.7033 750.6705 763.4289 774.5841 782.6210 817.1785 818.0287 827.5930 843.2532 853.7091 856.9856 864.7808 892.3558 914.0233 921.3600 929.2452 967.5500 971.0158 976.7738 979.0686 990.5058 990.5915 991.5172 992.2612 992.6366 995.0307 1000.0528 1022.2089 1028.3517 1029.0217 1030.1897 1047.2229 1082.9042 1088.8533 1093.5300 1099.2169 1139.6674 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