Gaussian 09 GINC-KIMIK2075 CBGUSER 000254104 EM64L-G09RevD.01 14-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 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7821.inp" -scrdir="/scratch/" chk=000254104.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 000254104 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R51 R52 R53 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 13 15 19 23 20 23 15 24 27 25 28 26 29 9 10 13 30 11 31 32 12 15 14 16 14 17 33 34 18 19 35 21 22 20 36 20 25 37 24 38 39 40 26 26 41 42 43 44 45 46 47 48 49 1.4617 1.4052 1.3837 1.4697 1.391 1.4637 1.1988 1.3806 1.4541 1.3663 1.452 1.3924 1.4598 1.5322 1.5128 1.5433 1.1201 1.5086 1.1079 1.1134 1.3445 1.4826 1.4102 1.4173 1.4784 1.485 1.1005 1.1012 1.4213 1.3758 1.0864 1.3936 1.4011 1.3731 1.0904 1.4282 1.412 1.089 1.4007 1.0878 1.098 1.098 1.414 1.4118 1.0937 1.0954 1.0962 1.0961 1.0959 1.0931 1.0936 1.0955 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 13 19 20 24 25 26 9 9 9 10 10 13 8 8 8 11 11 31 8 8 12 9 9 14 10 10 14 1 1 1 8 8 33 11 11 12 1 1 4 11 11 19 12 12 21 14 14 20 2 2 16 3 3 18 17 17 25 17 17 24 2 2 2 3 3 39 5 5 22 6 6 21 7 7 24 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 23 23 27 28 29 10 13 30 13 30 30 11 31 32 31 32 32 12 15 15 14 16 16 14 17 17 8 33 34 33 34 34 12 18 18 4 10 10 19 35 35 21 22 22 20 36 36 16 20 20 18 19 19 25 37 37 24 38 38 3 39 40 39 40 40 22 26 26 21 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.1942 106.0828 105.9879 116.2938 118.8941 112.2741 110.4616 115.1517 109.0346 103.2732 108.9119 109.7711 110.4268 110.0186 110.7971 111.334 108.4202 105.743 122.1315 108.0833 129.6116 120.2849 118.2468 121.4555 118.8283 122.7213 118.4252 106.3681 104.803 105.8767 114.0994 114.2249 110.5694 118.9904 121.3646 119.6416 117.8808 108.1648 133.9544 116.4699 121.7342 121.7956 119.5414 119.2381 121.212 116.4715 121.4538 122.0746 127.9004 109.984 122.1152 128.0047 109.8793 122.1159 119.4818 121.6816 118.8081 119.0176 121.5532 119.4232 108.0659 107.7117 107.7095 108.0352 108.0329 116.9936 114.4965 124.1684 121.1829 111.9628 127.6133 120.415 121.2158 120.1981 118.5668 108.4143 102.0047 111.6596 111.4732 111.1716 111.743 101.6078 110.6628 109.4425 111.997 111.8193 110.9408 102.28 109.9372 109.9415 111.7643 111.8254 110.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 23 23 19 19 19 23 23 20 20 20 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 10 10 10 13 13 13 30 30 30 9 9 13 13 30 30 9 9 9 10 10 10 30 30 30 8 8 31 31 32 32 8 8 15 15 8 8 12 12 9 9 16 16 9 9 14 14 10 10 17 17 10 10 14 14 11 11 12 12 11 11 35 35 12 12 22 22 12 12 21 21 14 14 36 36 2 2 16 16 17 17 37 37 17 17 38 38 5 5 22 22 6 6 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 13 13 13 15 15 19 19 23 23 23 20 20 23 23 23 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 8 33 34 4 10 16 20 3 39 40 18 19 2 39 40 22 26 41 42 43 21 26 44 45 46 24 25 47 48 49 11 31 32 11 31 32 11 31 32 12 15 12 15 12 15 1 33 34 1 33 34 1 33 34 14 16 14 16 14 16 14 17 14 17 1 4 1 4 12 18 12 18 19 35 19 35 11 18 11 18 21 22 21 22 20 36 20 36 2 20 2 20 25 37 25 37 24 38 24 38 3 19 3 19 3 18 3 18 6 26 6 26 5 26 5 26 7 25 7 25 7 24 7 24 -10.7477 -131.9324 111.1327 -179.6128 0.2947 179.7286 -0.0744 0.0348 -116.4548 116.5205 179.8442 -0.0639 0.0182 116.2975 -116.2573 133.9262 -50.525 -72.685 169.589 50.1206 -178.7259 0.1792 170.6278 51.5411 -71.0197 -74.5384 107.0839 179.4676 60.611 -61.6033 -48.2408 -171.5303 71.9007 -164.7229 71.9876 -44.5814 71.4077 -51.8817 -168.4507 35.6455 -139.9933 159.2947 -16.3441 -84.0771 100.2841 136.7728 -108.197 20.3618 16.2715 131.3016 -100.1396 -99.7472 15.283 143.8418 32.8297 -148.4536 155.3519 -25.9313 -88.7297 89.987 -2.0745 179.7785 172.5414 -5.6057 10.5915 -169.5221 -164.6136 15.2729 0.382 179.7138 -178.2928 1.039 -179.5203 0.655 -0.8193 179.356 -17.457 163.1995 160.7705 -18.5731 -82.2895 98.7557 99.5563 -79.3984 -0.513 179.4463 178.8145 -1.2262 -179.6412 0.1402 0.1834 179.9648 178.1289 0.0953 -2.9375 179.0289 -178.4462 0.6563 2.6171 -178.2804 179.9346 -0.1674 -0.0244 179.8735 0.09 -179.8245 -179.7264 0.3591 179.1892 0.1949 -2.7205 178.2852 176.1454 0.45 -2.9765 -178.672 3.2456 -178.3509 178.5104 -3.0861 2.3472 -176.0731 -178.8303 2.7494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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= 23005 NPrTT= 119010 LenC2= 18945 LenP2D= 57897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.74D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00213 0.00310 0.00628 0.00743 0.00822 0.00865 0.00900 0.01036 0.01418 0.01494 0.01539 0.01641 0.01720 0.01779 0.01835 0.01931 0.01964 0.02009 0.02037 0.02045 0.02049 0.02074 0.02121 0.02158 0.02192 0.02218 0.02325 0.02514 0.02877 0.03476 0.03614 0.03824 0.04135 0.04723 0.04798 0.05606 0.05783 0.06751 0.07468 0.08952 0.09422 0.09885 0.10072 0.10096 0.10238 0.10575 0.10617 0.10684 0.10835 0.11263 0.11516 0.11774 0.15048 0.15584 0.15893 0.15931 0.15974 0.16001 0.16019 0.16033 0.16052 0.16088 0.16140 0.16285 0.16649 0.16957 0.18624 0.21631 0.22240 0.23136 0.23321 0.23470 0.23812 0.24041 0.24295 0.24412 0.24756 0.24924 0.24937 0.25068 0.25368 0.25421 0.26146 0.26705 0.27221 0.27722 0.28362 0.29849 0.31018 0.31489 0.31631 0.32121 0.32302 0.32866 0.33000 0.33536 0.33633 0.33704 0.33799 0.33928 0.34079 0.34168 0.34187 0.34214 0.34307 0.34411 0.34415 0.34481 0.34714 0.34758 0.35048 0.35084 0.35110 0.35262 0.35560 0.36219 0.37117 0.37386 0.37595 0.38373 0.38957 0.39824 0.40603 0.41153 0.41746 0.42383 0.44316 0.44873 0.45028 0.45261 0.45973 0.46953 0.47274 0.47590 0.48406 0.49771 0.50422 0.56158 0.63260 1.00611 RFO step: Lambda=-1.20576123D-07. 1 2 3 0.00140145 0.00000281 0.00000000 0.00000343 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.81191 2.71640 2.66858 2.82002 2.68298 2.80650 2.35245 2.67289 2.79893 2.65394 2.79520 2.67564 2.80885 2.90371 2.87671 2.92517 2.09873 2.87921 2.08848 2.10123 2.60820 2.80682 2.71355 2.67980 2.81549 2.82674 2.08027 2.09169 2.70626 2.64099 2.06622 2.67215 2.68382 2.62801 2.06305 2.66484 2.66965 2.06452 2.65989 2.06744 2.08871 2.08127 2.69093 2.69054 2.09177 2.08001 2.08694 2.07987 2.09287 2.08300 2.08017 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1.93697 1.91701 1.92000 1.93034 1.83078 1.92014 1.93839 1.91555 1.93405 1.92304 1.84125 1.92467 1.91811 1.92955 1.92445 1.92431 -0.32826 -2.46234 1.76005 -3.00388 0.14584 3.05387 -0.09751 0.15663 -1.90677 2.21865 -3.06045 0.10005 -0.15737 1.89981 -2.21564 2.11470 -1.09960 -1.10547 3.11297 1.02390 -2.29632 0.93704 -3.11176 1.11236 -1.02148 -1.24511 1.88716 3.13591 1.05206 -1.07289 -0.90979 -3.04871 1.18092 -2.93146 1.21281 -0.84075 1.18643 -0.95248 -3.00604 0.64499 -2.43887 2.79624 -0.28762 -1.45215 1.74718 2.46232 -1.76947 0.41647 0.36542 2.41681 -1.68043 -1.66098 0.39042 2.57635 0.63878 -2.53426 2.78403 -0.38901 -1.44472 1.66542 -0.01964 3.13324 3.05172 -0.07858 0.09960 -3.03247 -2.97864 0.17247 -0.02229 3.12292 -3.13222 0.01298 -3.12159 0.02378 -0.01210 3.13328 -0.31563 2.82235 2.81521 -0.33000 -0.97902 2.19047 2.17399 -0.93971 -0.00358 3.12756 -3.14156 -0.01042 3.13306 0.00221 -0.01232 3.14002 3.13872 0.02393 -0.03063 3.13776 -3.12301 -0.00733 0.04591 -3.12159 -3.12702 -0.00633 0.02508 -3.13742 -0.00132 -3.12529 3.13118 0.00721 -3.07894 -0.02609 0.03675 3.08960 3.06496 -0.00449 -0.05151 -3.12096 0.01344 -3.11892 3.08040 -0.05197 -0.01853 3.11393 -3.06549 0.06696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.009425 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.720972e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 13 15 19 23 20 23 15 24 27 25 28 26 29 9 10 13 30 11 31 32 12 15 14 16 14 17 33 34 18 19 35 21 22 20 36 20 25 37 24 38 39 40 26 26 41 42 43 44 45 46 47 48 49 1.488 1.4375 1.4122 1.4923 1.4198 1.4851 1.2449 1.4144 1.4811 1.4044 1.4792 1.4159 1.4864 1.5366 1.5223 1.5479 1.1106 1.5236 1.1052 1.1119 1.3802 1.4853 1.4359 1.4181 1.4899 1.4958 1.1008 1.1069 1.4321 1.3975 1.0934 1.414 1.4202 1.3907 1.0917 1.4102 1.4127 1.0925 1.4076 1.094 1.1053 1.1014 1.424 1.4238 1.1069 1.1007 1.1044 1.1006 1.1075 1.1023 1.1008 1.1048 1.105 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 13 19 20 24 25 26 9 9 9 10 10 13 8 8 8 11 11 31 8 8 12 9 9 14 10 10 14 1 1 1 8 8 33 11 11 12 1 1 4 11 11 19 12 12 21 14 14 20 2 2 16 3 3 18 17 17 25 17 17 24 2 2 2 3 3 39 5 5 22 6 6 21 7 7 24 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 23 23 27 28 29 10 13 30 13 30 30 11 31 32 31 32 32 12 15 15 14 16 16 14 17 17 8 33 34 33 34 34 12 18 18 4 10 10 19 35 35 21 22 22 20 36 36 16 20 20 18 19 19 25 37 37 24 38 38 3 39 40 39 40 40 22 26 26 21 26 26 24 25 25 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 109.8226 105.2405 105.3439 115.243 117.3065 113.0806 110.4694 115.0562 109.2432 102.8169 109.1739 109.835 109.7159 111.1383 108.8285 110.5311 109.4946 107.0708 121.6002 109.2357 129.0651 118.8551 120.2396 120.8802 117.6478 123.4621 118.8868 106.0909 106.9571 107.8867 114.1933 111.5534 109.8031 119.9034 119.9222 120.1741 120.0777 107.5946 132.3256 117.7951 121.0991 121.1054 121.1825 119.6483 119.1507 117.8544 120.8301 121.3128 127.6817 110.7189 121.5972 127.7489 110.2967 121.9459 120.8601 121.2908 117.8325 120.3249 121.3807 118.2786 107.5752 108.7242 108.8283 109.2763 109.1642 113.1223 117.9312 121.3372 120.5994 116.7418 123.0825 119.968 120.9928 120.0413 118.9636 110.0507 105.2782 110.9788 109.8346 110.0022 110.6027 104.8961 110.0117 111.0755 109.757 110.7821 110.1984 105.5045 110.2764 109.9037 110.5447 110.2591 110.2554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 23 23 19 19 19 23 23 20 20 20 27 27 24 24 24 28 28 25 25 25 29 29 26 26 26 10 10 10 13 13 13 30 30 30 9 9 13 13 30 30 9 9 9 10 10 10 30 30 30 8 8 31 31 32 32 8 8 15 15 8 8 12 12 9 9 16 16 9 9 14 14 10 10 17 17 10 10 14 14 11 11 12 12 11 11 35 35 12 12 22 22 12 12 21 21 14 14 36 36 2 2 16 16 17 17 37 37 17 17 38 38 5 5 22 22 6 6 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 13 13 13 15 15 19 19 23 23 23 20 20 23 23 23 24 24 27 27 27 25 25 28 28 28 26 26 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 8 33 34 4 10 16 20 3 39 40 18 19 2 39 40 22 26 41 42 43 21 26 44 45 46 24 25 47 48 49 11 31 32 11 31 32 11 31 32 12 15 12 15 12 15 1 33 34 1 33 34 1 33 34 14 16 14 16 14 16 14 17 14 17 1 4 1 4 12 18 12 18 19 35 19 35 11 18 11 18 21 22 21 22 20 36 20 36 2 20 2 20 25 37 25 37 24 38 24 38 3 19 3 19 3 18 3 18 6 26 6 26 5 26 5 26 7 25 7 25 7 24 7 -18.7549 -141.0221 100.9058 -172.153 8.3156 175.0567 -5.4788 8.7959 -109.4334 126.9484 -175.4381 5.6148 -8.8344 109.0381 -126.7698 121.1391 -63.0164 -63.2965 178.4009 58.7037 -131.4517 53.7965 -178.0747 63.9466 -58.3399 -71.3671 108.086 179.6177 60.2287 -61.5262 -52.1397 -174.6866 67.6446 -167.9818 69.4713 -48.1974 67.9677 -54.5792 -172.248 36.9626 -139.7272 160.2283 -16.4615 -83.1864 100.1238 141.0459 -101.4136 23.8116 20.8964 138.4368 -96.3379 -95.2162 22.3243 147.5496 36.6133 -145.1913 159.5197 -22.2848 -82.7633 95.4321 -1.1255 179.5379 174.8482 -4.4885 5.7209 -173.7307 -170.6476 9.9009 -1.2881 178.9243 -179.4715 0.7408 -178.8476 1.366 -0.6892 179.5244 -18.082 161.7051 161.2859 -18.927 -56.1067 125.4705 124.5645 -53.8584 -0.2043 179.1981 -179.9913 -0.589 179.5357 0.1237 -0.6779 179.9101 179.833 1.3496 -1.7365 179.7801 -178.9316 -0.4016 2.6133 -178.8566 -179.1988 -0.3626 1.4019 -179.7619 -0.0694 -179.0882 179.4331 0.4143 -176.4256 -1.5012 2.1089 177.0333 175.6224 -0.2542 -2.9526 -178.8291 0.7566 -178.7023 176.491 -2.9679 -1.046 178.4182 -175.6354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.410566 0.000000 8.407768 2.374133 0.000000 2.233219 8.746069 8.124142 0.000000 6.917885 8.501510 7.097348 5.349699 0.000000 6.882492 8.927210 7.138451 4.953822 4.949387 0.000000 7.785650 9.703624 7.858838 5.728166 2.912132 2.948846 0.000000 2.406154 6.124771 6.393547 3.606368 6.980621 6.835506 7.986954 0.000000 3.676723 4.985220 5.648251 4.812215 7.103561 7.616816 8.493852 1.532211 0.000000 2.339216 6.396008 6.117875 2.470345 5.632069 5.467331 6.490577 1.512827 2.501389 0.000000 4.709961 3.706496 4.141324 5.271091 6.603098 7.005026 7.890965 2.497396 1.508593 2.834450 0.000000 3.638616 5.611622 4.983085 3.186564 4.826338 4.787303 5.689102 2.502001 2.887542 1.344515 2.489030 0.000000 1.461675 7.521700 7.889082 3.476992 7.554872 7.652254 8.646147 1.543275 2.596031 2.396333 3.889684 3.663333 0.000000 4.698446 4.133913 3.715664 4.633188 5.515871 5.655184 6.550899 2.862419 2.531841 2.431124 1.410197 1.478414 4.292605 0.000000 1.405229 7.871691 7.515619 1.198784 5.741089 5.526979 6.434832 2.424731 3.666080 1.482643 4.273357 2.558887 2.365653 3.864197 0.000000 6.042886 2.479187 3.612214 6.687333 7.530024 8.031955 8.888516 3.747370 2.511691 4.247101 1.417341 3.804696 5.071965 2.466482 5.685271 0.000000 4.428228 6.422521 5.278709 3.169817 3.631603 3.599638 4.204754 3.887966 4.330965 2.484209 3.807705 1.484956 4.834939 2.545752 3.096575 4.990016 0.000000 6.027677 3.604342 2.484421 5.641104 5.466635 5.428518 6.280840 4.248729 3.847584 3.702150 2.468798 2.506803 5.701254 1.421252 5.053332 2.889640 2.917985 0.000000 7.062060 1.383734 2.307753 7.364720 7.458526 7.843799 8.663210 4.817110 3.753471 5.015735 2.374854 4.244377 6.241585 2.766660 6.490200 1.375782 5.137755 2.451640 0.000000 7.054670 2.303343 1.390976 6.917586 6.511332 6.647764 7.450395 5.017418 4.275957 4.796685 2.767445 3.736653 6.503477 2.375976 6.225571 2.453942 4.277568 1.373127 1.428231 0.000000 5.043487 7.129164 5.709856 3.457603 4.179475 2.302963 3.721935 4.669214 5.343019 3.283996 4.776661 2.487507 5.603192 3.457444 3.660541 5.900973 1.393552 3.544693 5.909117 4.889783 0.000000 5.075106 6.811009 5.625452 3.758830 2.339149 4.171776 3.727133 4.754422 4.951485 3.403354 4.440999 2.490140 5.532230 3.294675 3.826985 5.515550 1.401135 3.514823 5.601991 4.739425 2.434917 0.000000 9.185638 1.469690 1.463671 9.189595 8.325246 8.568066 9.283683 6.997815 6.024515 6.999527 4.595318 6.004991 8.466119 4.595611 8.455201 3.631441 6.517545 3.628040 2.280672 2.280060 7.049312 6.845715 0.000000 6.122489 7.865979 6.386276 4.445914 1.380564 3.732605 2.445161 6.068483 6.347610 4.644039 5.795489 3.771693 6.765434 4.575812 4.825767 6.809469 2.414381 4.535422 6.743902 5.722026 2.803481 1.400721 7.697648 0.000000 6.103138 8.156007 6.473894 4.199472 3.725388 1.366291 2.430876 6.013126 6.668720 4.568275 6.069197 3.782882 6.832268 4.708018 4.702520 7.138055 2.423347 4.573044 7.014361 5.860883 1.412021 2.815407 7.892106 2.429318 0.000000 6.576155 8.517427 6.815178 4.633863 2.469434 2.492847 1.392364 6.618482 7.109931 5.133282 6.518304 4.297172 7.343164 5.185587 5.201013 7.555414 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AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.520814 0.000000 8.512525 2.402289 0.000000 2.325854 8.846204 8.200853 0.000000 7.666974 8.061856 6.451538 6.005798 0.000000 6.494554 9.675574 8.005060 4.347820 4.958188 0.000000 7.960843 9.817787 7.946018 5.795237 2.888723 2.899685 0.000000 2.426319 6.177296 6.448540 3.677457 7.296795 6.861571 8.104407 0.000000 3.727562 5.068465 5.725623 4.859614 7.267449 7.761678 8.578254 1.536578 0.000000 2.358638 6.484086 6.202986 2.499167 5.989665 5.425840 6.605444 1.522292 2.512858 0.000000 4.775892 3.763632 4.202991 5.332031 6.571620 7.364552 7.992869 2.502412 1.523611 2.872604 0.000000 3.702098 5.694082 5.051081 3.201501 4.936658 4.931869 5.759166 2.534598 2.914474 1.380199 2.532765 0.000000 1.488000 7.590703 7.960359 3.562540 8.094081 7.465454 8.781638 1.547932 2.602269 2.399778 3.909099 3.701607 0.000000 4.752277 4.205158 3.779542 4.659551 5.394604 6.041927 6.625943 2.869435 2.548532 2.456252 1.435949 1.489895 4.312631 0.000000 1.437455 7.966672 7.602254 1.244863 6.353177 5.171024 6.561219 2.452211 3.690111 1.485304 4.320357 2.587456 2.393968 3.892193 0.000000 6.111230 2.521921 3.647325 6.746758 7.348120 8.498988 8.972431 3.754969 2.551199 4.283263 1.418089 3.839398 5.098817 2.482573 5.732489 0.000000 4.516840 6.513855 5.351661 3.174390 3.726627 3.709186 4.263943 3.935761 4.367203 2.533624 3.863750 1.495848 4.893166 2.571107 3.143860 5.035311 0.000000 6.092765 3.640506 2.523348 5.681265 5.089834 6.066506 6.371479 4.261569 3.867821 3.745027 2.482822 2.532895 5.730063 1.432091 5.099807 2.878282 2.962935 0.000000 7.150108 1.412153 2.322359 7.436145 7.094384 8.475429 8.750565 4.847938 3.816306 5.076634 2.410900 4.296589 6.291317 2.806817 6.558145 1.397550 5.197160 2.449064 0.000000 7.137473 2.322026 1.419773 6.981779 6.047868 7.377303 7.549963 5.044202 4.321353 4.859001 2.798184 3.788291 6.547376 2.417835 6.292219 2.450899 4.343089 1.390684 1.410175 0.000000 4.771021 7.570694 6.219241 2.993824 4.233138 2.398670 3.747971 4.638364 5.397952 3.189030 4.985503 2.535234 5.447740 3.693913 3.355319 6.167384 1.414040 3.957609 6.282470 5.335549 0.000000 5.559384 6.548626 5.229578 4.176741 2.418046 4.232644 3.756445 4.941224 5.030698 3.640982 4.383631 2.521184 5.865239 3.137107 4.236049 5.366348 1.420215 3.180714 5.348147 4.408997 2.443969 0.000000 9.290768 1.492292 1.485135 9.281961 7.781810 9.420843 9.412099 7.043468 6.114448 7.087017 4.662967 6.088000 8.533564 4.671803 8.547772 3.679447 6.615643 3.673926 2.308470 2.310256 7.545097 6.535185 0.000000 6.575548 7.647986 6.043012 4.830297 1.414434 3.763230 2.471610 6.247487 6.428113 4.856802 5.773402 3.816589 7.076006 4.483208 5.196096 6.701403 2.452928 4.302218 6.543171 5.465451 2.820310 1.407555 7.433220 0.000000 5.937207 8.538703 6.912790 3.868697 3.759983 1.404402 2.459733 6.019818 6.728424 4.538171 6.248417 3.833911 6.745879 4.893447 4.520425 7.362258 2.458582 4.904271 7.327339 6.235513 1.412717 2.830862 8.331222 2.453248 0.000000 6.739439 8.602498 6.868510 4.695130 2.474536 2.486437 1.415887 6.716447 7.177487 5.231453 6.596831 4.345164 7.464048 5.233293 5.316191 7.613947 2.849485 5.075993 7.467771 6.322026 2.456083 2.459567 8.314286 1.423980 1.423773 0.000000 8.972695 8.373188 6.489625 7.263766 1.481128 5.447688 3.064151 8.440242 8.357187 7.154047 7.469393 5.979451 9.365011 6.242792 7.616610 8.076340 4.744674 5.621731 7.581127 6.404686 5.088700 3.519015 7.836558 2.445646 4.417072 3.092055 0.000000 7.930238 10.262423 8.355989 5.821293 5.424327 1.479159 2.971180 8.130532 8.952170 6.726011 8.384136 6.079804 8.844934 7.001937 6.600285 9.394376 4.811329 6.759600 9.179530 7.960293 3.592433 5.135676 9.802542 4.429062 2.462967 3.078753 5.522447 0.000000 8.165554 10.762847 9.041489 5.971420 3.176606 3.796391 1.486381 8.619681 9.100096 7.116909 8.695206 6.435900 9.086300 7.420940 6.855721 9.744652 4.996833 7.350044 9.653173 8.550388 4.602652 4.383095 10.472082 3.123489 3.433185 2.421598 3.600734 4.072116 0.000000 2.978172 6.133975 6.422823 4.188860 7.929421 6.993510 8.519950 1.110598 2.172411 2.159015 2.805051 3.000527 2.190015 3.161070 3.038331 3.867065 4.373417 4.390122 4.872416 5.079580 4.873220 5.519103 6.957145 6.791839 6.283977 7.132452 8.968284 8.181550 9.170428 0.000000 4.312480 5.114941 6.181862 5.767499 8.331448 8.767334 9.669002 2.192554 1.105178 3.480319 2.173458 3.965181 2.954114 3.445797 4.549347 2.668001 5.439191 4.638659 4.048393 4.838539 6.422367 6.112669 6.326642 7.514831 7.777073 8.263990 9.390321 9.944706 10.204764 2.490878 0.000000 3.783035 5.537369 6.173815 4.856663 6.969948 7.973230 8.502756 2.168012 1.111926 2.809622 2.165294 3.192837 2.759368 3.007374 3.769156 3.106264 4.479706 4.303053 4.321669 4.795375 5.625803 4.911816 6.591287 6.278128 6.862962 7.145258 8.151599 9.211712 8.863846 3.083528 1.783052 0.000000 2.093195 8.085921 8.614460 4.327776 9.148184 8.184718 9.714001 2.237096 3.243558 3.301912 4.572727 4.602646 1.100834 5.106466 3.228821 5.621753 5.826787 6.491281 6.855270 7.216850 6.262939 6.879905 9.085636 8.086971 7.579546 8.400852 10.393355 9.544733 10.051852 2.409120 3.261356 3.566284 0.000000 2.109748 7.732345 8.246069 4.051037 8.128607 8.078168 9.092153 2.209103 2.676383 2.975735 4.108114 4.134784 1.106874 4.651786 2.972946 5.216297 5.287807 6.081074 6.472585 6.828318 6.016219 6.042727 8.759770 7.260283 7.252164 7.797815 9.458712 9.479201 9.269180 3.066239 2.970347 2.405819 1.806273 0.000000 6.475670 2.831470 4.495883 7.418969 8.308772 9.493966 10.003607 4.122868 2.776428 4.942560 2.192773 4.723679 5.280203 3.478572 6.320095 1.093395 6.004936 3.971617 2.174283 3.444548 7.138714 6.346896 4.219781 7.702309 8.371413 8.637882 9.074161 10.432988 10.720961 4.213160 2.461080 3.270587 5.665248 5.289454 0.000000 6.438691 4.490110 2.833729 5.628228 4.434117 5.267511 5.464655 4.907327 4.747751 4.095651 3.477562 2.762809 6.311342 2.201190 5.274459 3.969960 2.621834 1.091717 3.441897 2.168854 3.399265 2.724431 4.214222 3.590776 4.123204 4.236220 4.821004 5.823642 6.552290 5.027103 5.598802 5.126024 7.108618 6.716251 5.063268 0.000000 4.382310 7.853998 6.648374 2.765632 5.325062 2.571240 4.607219 4.387662 5.387932 3.066617 5.118537 2.777734 5.124677 3.960805 3.082580 6.332466 2.190383 4.372286 6.550621 5.707724 1.092497 3.445610 7.897639 3.912351 2.151859 3.431130 6.154166 3.792518 5.445567 4.429599 6.326759 5.765077 5.795975 5.856585 7.246477 3.940770 0.000000 5.817836 5.978620 4.878732 4.784705 2.604792 5.326618 4.622052 4.945228 4.709670 3.866105 4.009890 2.754301 5.896253 2.974805 4.638832 4.848741 2.198205 3.021494 4.835039 4.041145 3.446638 1.094042 6.064879 2.153426 3.924564 3.437767 3.701269 6.201488 5.117777 5.622907 5.751336 4.450463 6.938985 5.911569 5.774803 2.840487 4.370186 0.000000 9.753927 2.123109 2.123939 9.781728 8.575464 9.757759 9.967193 7.478793 6.663211 7.583841 5.241573 6.639012 8.991494 5.254159 9.039015 4.257874 7.188762 4.258409 2.970214 2.974706 7.979437 7.254415 1.105298 8.128725 8.775961 8.880491 8.571467 10.061871 11.113731 7.232377 6.794053 7.272961 9.448056 9.318528 4.729876 4.731927 8.219540 6.900855 0.000000 10.101638 2.121505 2.119556 10.035327 7.952919 10.081782 9.784073 7.888031 6.862613 7.888353 5.435518 6.839443 9.343198 5.443943 9.334719 4.419017 7.267226 4.415417 3.094226 3.098564 8.254275 6.991635 1.101359 7.795972 8.942516 8.766633 7.896857 10.412048 10.795966 7.896066 7.081706 7.209094 9.944554 9.477860 4.875456 4.874527 8.706763 6.419851 1.841400 0.000000 9.070866 7.526849 5.538090 7.511237 2.131480 5.703270 3.715069 8.254353 8.069563 7.062512 7.022728 5.782305 9.325104 5.808360 7.720193 7.482866 4.677129 4.979139 6.837945 5.612061 5.116729 3.517319 6.876855 2.755516 4.625096 3.492994 1.106917 5.722576 4.520049 8.699213 9.053953 7.961654 10.321610 9.463346 8.494983 4.162555 6.141118 3.602146 7.581836 6.912494 0.000000 9.717390 8.902945 7.117386 8.060689 2.065052 6.443496 3.873968 9.203452 9.014583 7.960019 8.154520 6.814898 10.077712 7.020973 8.407094 8.693036 5.649965 6.418846 8.191892 7.092273 6.088724 4.332114 8.375877 3.334303 5.428000 4.055631 1.100696 6.509521 4.085960 9.801968 10.030110 8.706387 11.133435 10.071707 9.641313 5.706971 7.168651 4.318767 9.173774 8.308263 1.806545 0.000000 9.277520 9.131816 7.124385 7.385727 2.141165 4.946851 2.374237 8.909417 8.989122 7.541450 8.126212 6.410192 9.803624 6.815156 7.878359 8.806184 5.046313 6.194573 8.309125 7.061228 5.083082 4.011695 8.528552 2.734675 4.149105 2.834320 1.104361 4.798775 3.045628 9.372031 10.043185 8.849068 10.803476 9.983281 9.837698 5.282322 6.094838 4.439596 9.173522 8.651763 1.811398 1.812905 0.000000 8.325334 11.196178 9.332409 6.220875 6.437524 2.058222 3.839553 8.733194 9.678552 7.362463 9.204546 6.866793 9.338495 7.861327 7.079905 10.255075 5.676516 7.700367 10.096031 8.910609 4.360101 6.116775 10.758423 5.443395 3.336504 4.059414 6.557445 1.100619 4.723734 8.725742 10.644586 9.967458 9.962827 10.024280 11.271053 6.801829 4.348816 7.198649 10.964684 11.407401 6.800963 7.511430 5.783095 0.000000 8.155327 9.664308 7.686139 6.213400 5.637342 2.129708 3.540489 8.055202 8.804652 6.734044 8.095658 5.977482 8.926723 6.709024 6.822108 8.993124 4.808908 6.303261 8.662320 7.405221 3.667473 5.184129 9.110304 4.615352 2.785963 3.441355 5.593953 1.107497 4.841620 7.999387 9.753158 9.166496 9.592831 9.612204 10.045307 5.335553 3.813843 6.205494 9.283352 9.738798 5.578939 6.633001 4.931561 1.806097 0.000000 8.534923 10.560280 8.562098 6.347726 4.941045 2.139047 2.255794 8.725437 9.434849 7.269541 8.817452 6.523141 9.443271 7.405660 7.163811 9.794664 5.131899 7.078805 9.515933 8.250238 4.090908 5.156377 10.037893 4.188318 2.759924 2.834757 4.875184 1.102275 3.341141 8.879452 10.467195 9.595004 10.219560 9.983284 10.851666 6.091267 4.524823 6.171526 10.369922 10.546818 5.198440 5.782160 4.021934 1.813087 1.812332 0.000000 9.216166 11.657711 9.832432 6.987463 3.954084 4.424346 2.072628 9.700684 10.185879 8.192516 9.740894 7.492284 10.168233 8.442418 7.912418 10.756174 6.032895 8.282773 10.595999 9.443893 5.560947 5.401138 11.276902 4.077931 4.292333 3.322722 4.044380 4.383510 1.100779 10.224285 11.290347 9.956936 11.121638 10.360727 11.747877 7.428470 6.359391 6.113652 11.896548 11.558162 4.993720 4.386542 3.295323 4.908805 5.179666 3.477730 0.000000 8.143821 10.417164 8.798355 6.094404 2.526874 4.571579 2.137283 8.493935 8.815815 7.040432 8.414861 6.320844 8.958230 7.214185 6.867853 9.414830 4.953124 7.160255 9.336686 8.297938 4.872456 4.091575 10.179605 2.865693 3.911619 2.703203 3.127377 4.978291 1.104767 9.144808 9.917172 8.469243 9.977670 9.019036 10.356428 6.445103 5.817492 4.625727 10.908197 10.425740 4.145019 3.417139 2.869593 5.719940 5.641355 4.282296 1.812672 0.000000 7.553442 11.083821 9.490628 5.309554 3.861563 3.509310 2.132760 8.291280 8.919807 6.788750 8.683279 6.307778 8.599846 7.458466 6.312629 9.839175 4.940349 7.579261 9.889934 8.859600 4.412196 4.573843 10.907508 3.530174 3.329750 2.707519 4.539061 4.050043 1.104999 8.846962 10.014848 8.680828 9.525343 8.802700 10.780602 6.852816 5.118213 5.374061 11.531839 11.311998 5.404746 5.065825 4.065220 4.538607 4.956740 3.530726 1.809725 1.812955 0.000000 0.1966286 0.1176177 0.0838328 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= 314 315 316 317 317 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 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= 23005 NPrTT= 119010 LenC2= 18866 LenP2D= 57530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.91D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.70091981467 -1374.69118889174 0.009730922934 -1374.94478164836 -0.253592756623 -1374.94535769545 -0.000576047092 -1375.07248988540 -0.127132189948 -1375.08427914173 -0.011789256326 -1375.08569638180 -0.001417240068 -1375.08633585082 -0.000639469026 -1375.08637352459 -0.000037673773 -1375.08660932934 -0.000235804743 -1375.08662136348 -0.000012034145 -1375.08661257147 0.000008792014 -1375.08662470914 -0.000012137671 -1375.08662505644 -0.000000347301 -1375.08662506946 -0.000000013025 -1375.08662506971 -0.000000000244 -1375.08662506981 -0.000000000101 -1375.08662506976 0.000000000048 -1375.08662507 18 1.370279400088e+03 -8.741768190314e+03 3.232757987301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. 1.05059243e+00 -1.60878304e+00 -1.56789944e-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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000262139 0.014387892 0.000051489 0.017064421 -0.001844278 -0.003164842 -0.007902215 -0.012395567 0.004953741 -0.075921551 -0.012634692 0.007842317 -0.008063346 0.005772078 -0.007653069 -0.003857579 0.000206624 0.010395826 -0.005581036 -0.009411192 -0.001930365 0.007317300 0.000056906 0.002513313 0.002102032 0.007966696 -0.004285619 0.004486804 0.026947344 -0.001478062 0.016768467 0.004051586 -0.000420838 -0.000175155 -0.020565591 0.000147501 0.004479499 0.007470541 0.001512084 -0.010787850 0.004123204 0.003353067 0.048682807 -0.002566001 -0.003754438 -0.003965699 0.006755404 -0.001040409 0.008121485 0.006562859 0.000418275 -0.006223039 -0.001028797 0.000002561 -0.017889100 -0.007710894 0.004952552 0.012744656 0.011110520 -0.005474814 -0.003210698 -0.000227131 -0.003200034 -0.000738516 -0.000353217 0.002118038 0.003405604 -0.006280331 0.000996220 0.013068524 0.009598583 0.000920578 0.019363394 0.005833688 -0.001794823 0.012101609 0.000309618 0.003648998 -0.004885731 -0.000514336 -0.010324707 0.001555533 -0.003594937 0.013455609 -0.005540212 -0.008454509 -0.000885043 -0.001257959 -0.000525388 -0.005353135 -0.000534146 -0.002368384 0.000183045 -0.002731435 0.002528637 0.001000121 0.005897975 -0.000224222 -0.001642383 0.006453545 -0.002082548 -0.001815181 0.003622162 0.002181687 -0.001033535 -0.000993266 0.000042696 -0.000047125 -0.000108742 0.000613751 0.002428106 0.000538200 -0.000193856 -0.003345070 0.003569032 -0.006863094 -0.000122336 0.003967857 -0.006351628 0.001806875 0.003248888 -0.008646413 -0.000269218 -0.002855245 -0.008350627 -0.003208504 -0.002070396 -0.003656344 0.001432701 -0.007521158 -0.002259611 0.003142841 -0.003687724 -0.002823811 0.001536363 -0.008768728 0.000643144 0.000140004 -0.009011042 0.003490673 -0.003214063 -0.001583101 0.003476726 -0.006119685 -0.002957265 0.007796543 0.002625075 0.075921551 0.009944759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1375.11056377221 -1375.11058655989 -0.000022787682 -1375.11058826492 -0.000001705038 -1375.11076733362 -0.000179068694 -1375.11077678633 -0.000009452715 -1375.11077121988 0.000005566450 -1375.11077811503 -0.000006895150 -1375.11077830689 -0.000000191858 -1375.11077830811 -0.000000001221 -1375.11077830839 -0.000000000278 -1375.11077830844 -0.000000000047 -1375.11077830840 0.000000000036 -1375.11077831 12 1.368767910669e+03 -8.679301242636e+03 3.202473103269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 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229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85920 0.95970 0.89327 1.00021 1.13678 1.25272 0.19283 0.34041 0.44998 1.13242 0.85924 0.95483 0.91046 1.14862 0.95811 1.29701 0.37384 0.17368 0.45062 1.13241 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0.20927 1.17437 0.81431 0.74790 0.69297 0.91001 0.80200 0.91567 0.17674 0.12467 0.16772 1.17439 0.81429 0.74712 0.69848 0.86056 0.91162 0.85005 0.14688 0.18005 0.14116 0.51170 0.21302 0.51381 0.24715 0.50778 0.26038 0.51612 0.25533 0.51453 0.26446 0.51142 0.22336 0.50874 0.20230 0.51040 0.21183 0.51122 0.20950 0.51400 0.24832 0.51420 0.24215 0.51279 0.26752 0.51406 0.25661 0.50908 0.23677 0.51402 0.25492 0.51298 0.27553 0.50795 0.23091 0.51432 0.26042 0.50992 0.23718 0.51163 0.24741 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 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.217589 -0.258818 -0.263484 -0.202123 -0.303894 -0.281286 -0.312134 -0.233033 -0.662356 -0.027484 0.420381 0.202689 -0.347149 0.167828 0.114799 -0.589761 0.387621 -0.485226 0.178655 0.162753 -0.550214 -0.570410 -0.204020 0.276940 0.254297 0.008249 -0.528522 -0.526358 -0.524610 0.275279 0.239041 0.231846 0.228555 0.221009 0.265226 0.288961 0.277772 0.279270 0.237681 0.243649 0.219693 0.229323 0.254146 0.231055 0.211488 0.261143 0.225254 0.252904 0.240965 0.00000 1.61093119e+00 -1.97198980e+00 -2.45367782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0946 -5.0123 -0.6237 6.5021 -141.5568 -167.2306 -164.7906 19.9518 3.2740 -4.3872 16.3025 -9.3712 -6.9313 19.9518 3.2740 -4.3872 -46.0523 -190.3877 44.9775 123.4757 -71.4680 -1.0940 -9.3469 -29.6023 -24.3905 1.0606 -9075.5206 -5524.9565 -1354.8390 -101.7147 384.8624 -57.8206 -300.9619 164.3145 -325.6860 -2139.4468 -1756.4508 -1058.7202 -160.8778 143.3966 9.0332 0 -1375.1107783 5.39E-9 2.824E-5 12.1205435,-6.967287,-5.1532565,14.8336575,2.4341175,-3.2618038 C01 [X(C22H20O7)] 1.6109312 -1.9719898 -0.2453678 @ -0.000103140 -0.000044382 0.000023679 0.000020290 -0.000060940 -0.000003661 -0.000004150 -0.000029120 -0.000008035 0.000042836 0.000001912 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AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000254104 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9808.inp" -scrdir="/scratch/" chk=000254104-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 000254104 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000193 0.000060 0.113987 0.021403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.528647e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2732.9494138246 330 776 330 104 104 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 0 376.2311999999997 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5.282323 6.094838 4.439596 9.173523 8.651764 1.811398 1.812905 0.000000 8.325334 11.196178 9.332410 6.220875 6.437524 2.058222 3.839552 8.733194 9.678553 7.362463 9.204546 6.866794 9.338496 7.861328 7.079906 10.255075 5.676515 7.700366 10.096031 8.910609 4.360101 6.116775 10.758423 5.443396 3.336505 4.059414 6.557445 1.100619 4.723734 8.725742 10.644587 9.967458 9.962827 10.024281 11.271053 6.801829 4.348816 7.198649 10.964684 11.407401 6.800963 7.511429 5.783096 0.000000 8.155327 9.664309 7.686139 6.213399 5.637342 2.129708 3.540488 8.055203 8.804653 6.734045 8.095658 5.977482 8.926723 6.709025 6.822108 8.993125 4.808908 6.303260 8.662320 7.405220 3.667473 5.184129 9.110304 4.615352 2.785963 3.441354 5.593952 1.107497 4.841619 7.999387 9.753158 9.166496 9.592831 9.612205 10.045308 5.335553 3.813843 6.205494 9.283352 9.738799 5.578939 6.633000 4.931561 1.806097 0.000000 8.534923 10.560280 8.562098 6.347726 4.941045 2.139047 2.255794 8.725437 9.434850 7.269541 8.817452 6.523141 9.443271 7.405660 7.163812 9.794664 5.131899 7.078804 9.515933 8.250238 4.090908 5.156377 10.037893 4.188318 2.759924 2.834757 4.875184 1.102275 3.341141 8.879452 10.467196 9.595004 10.219560 9.983284 10.851666 6.091267 4.524822 6.171526 10.369922 10.546818 5.198440 5.782160 4.021934 1.813087 1.812332 0.000000 9.216166 11.657711 9.832433 6.987463 3.954083 4.424345 2.072629 9.700685 10.185880 8.192516 9.740894 7.492284 10.168233 8.442419 7.912418 10.756173 6.032895 8.282773 10.595999 9.443893 5.560947 5.401137 11.276902 4.077931 4.292333 3.322721 4.044380 4.383510 1.100778 10.224284 11.290347 9.956936 11.121638 10.360727 11.747877 7.428470 6.359391 6.113652 11.896548 11.558162 4.993721 4.386542 3.295324 4.908805 5.179666 3.477730 0.000000 8.143822 10.417165 8.798356 6.094404 2.526874 4.571579 2.137283 8.493936 8.815815 7.040433 8.414861 6.320845 8.958230 7.214186 6.867853 9.414831 4.953124 7.160256 9.336687 8.297939 4.872456 4.091574 10.179606 2.865693 3.911619 2.703203 3.127377 4.978291 1.104767 9.144809 9.917173 8.469244 9.977670 9.019036 10.356429 6.445103 5.817492 4.625728 10.908198 10.425740 4.145019 3.417139 2.869594 5.719940 5.641355 4.282297 1.812671 0.000000 7.553442 11.083822 9.490629 5.309554 3.861563 3.509310 2.132760 8.291280 8.919808 6.788750 8.683280 6.307778 8.599846 7.458467 6.312630 9.839175 4.940349 7.579261 9.889935 8.859600 4.412196 4.573843 10.907508 3.530175 3.329750 2.707519 4.539061 4.050043 1.105000 8.846962 10.014849 8.680828 9.525343 8.802700 10.780602 6.852816 5.118213 5.374061 11.531839 11.311999 5.404746 5.065826 4.065221 4.538607 4.956739 3.530727 1.809725 1.812955 0.000000 C22H20O7 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 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,9,16,22,21,18,13,23,11,17,8,14,19,20,24,25,12,10,26,15,4,5,6,7,1,2,3/E:(1,2)(6,7)(17,18)(24,25)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:49OOOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s1s8;s11s12;s1s4s10;s11;s12;s14;s2s16;s3s18s19;s17;s17;s2s3;s5s22;s6s21;s7s24s25;s5;s6;s7;s8;s9;s9;s13;s13;s16;s18;s21;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1966286 0.1176177 0.0838328 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= 23005 NPrTT= 119010 LenC2= 18866 LenP2D= 57530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.91D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 316 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1374.74778629040 -1374.68326678920 0.064519501206 -1374.93921989081 -0.255953101617 -1374.97091815547 -0.031698264657 -1375.10257472966 -0.131656574189 -1375.10794022951 -0.005365499848 -1375.10998193104 -0.002041701531 -1375.11059344140 -0.000611510364 -1375.11063493374 -0.000041492336 -1375.11066757203 -0.000032638293 -1375.11067887767 -0.000011305635 -1375.11066836204 0.000010515630 -1375.11068229661 -0.000013934568 -1375.11068275006 -0.000000453453 -1375.11068276723 -0.000000017167 -1375.11068276795 -0.000000000721 -1375.11068276800 -0.000000000056 -1375.11068276809 -0.000000000088 -1375.11068277 18 1.368768407984e+03 -8.679302371319e+03 3.202473866743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 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= 402652360 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 9.27D+02 1.82D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 3.18D+02 2.90D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.28D+00 1.05D-01. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 9.72D-04 2.84D-03. 114 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.94D-07 3.01D-05. 17 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.08D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 6.43D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 722 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.382 -10.146 326.658 -11.713 0.442 179.574 642.552 -41.626 658.861 -45.080 12.315 330.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11937.700S 2018-02-14T19:10:26.000+01:00 -18.82665 -18.82229 -18.78993 -18.78485 -18.78113 -18.77569 -18.74523 -10.02992 -10.01506 -9.98595 -9.98163 -9.96175 -9.96125 -9.96065 -9.95841 -9.94182 -9.94017 -9.93969 -9.93654 -9.93436 -9.93196 -9.92978 -9.92821 -9.92609 -9.92553 -9.92218 -9.92145 -9.90472 -9.90172 -1.04226 -0.98770 -0.96825 -0.95892 -0.95108 -0.94010 -0.92434 -0.81752 -0.78428 -0.76966 -0.73106 -0.71073 -0.69411 -0.68567 -0.67518 -0.65043 -0.64352 -0.63347 -0.61603 -0.61252 -0.59218 -0.57410 -0.57038 -0.54009 -0.53377 -0.53153 -0.49752 -0.48120 -0.47512 -0.47172 -0.46241 -0.45671 -0.45271 -0.44839 -0.44577 -0.42469 -0.42095 -0.41657 -0.41347 -0.41012 -0.40248 -0.40108 -0.39480 -0.39171 -0.38371 -0.38120 -0.37735 -0.37300 -0.37103 -0.36409 -0.35700 -0.35231 -0.34543 -0.34066 -0.33578 -0.33517 -0.32951 -0.32840 -0.32429 -0.30685 -0.30409 -0.30170 -0.29566 -0.28968 -0.28061 -0.25566 -0.24735 -0.23976 -0.23880 -0.22550 -0.22008 -0.21418 -0.19897 -0.19185 -0.18848 -0.10044 -0.05314 -0.04216 -0.02849 -0.01986 0.01358 0.02226 0.03395 0.03849 0.04599 0.05420 0.05975 0.06271 0.07968 0.08229 0.09036 0.09183 0.10218 0.11071 0.11121 0.11538 0.11978 0.12518 0.12947 0.13214 0.13916 0.14412 0.14780 0.15079 0.15569 0.15854 0.16434 0.16735 0.17030 0.17293 0.17711 0.17936 0.18267 0.18615 0.18713 0.18998 0.19904 0.20563 0.20710 0.20948 0.21728 0.22054 0.22415 0.23107 0.23286 0.23444 0.23464 0.23885 0.24272 0.24876 0.25311 0.25882 0.26887 0.26893 0.27501 0.28036 0.28328 0.28552 0.29437 0.29812 0.30353 0.30713 0.30994 0.31653 0.32344 0.32502 0.32786 0.33231 0.33798 0.34876 0.35333 0.35495 0.35914 0.36436 0.36817 0.37214 0.38059 0.38532 0.39091 0.39649 0.39890 0.40223 0.40842 0.40997 0.41379 0.42253 0.42603 0.44047 0.44370 0.44982 0.45828 0.46535 0.46592 0.48058 0.48156 0.48861 0.49818 0.50803 0.51959 0.53116 0.53550 0.54533 0.55241 0.56132 0.57428 0.57675 0.58265 0.59593 0.59825 0.61127 0.61778 0.62155 0.63457 0.64168 0.64910 0.67420 0.68768 0.70647 0.71702 0.74475 0.74648 0.76048 0.76561 0.78262 0.78945 0.79931 0.80370 0.80742 0.81001 0.82326 0.82644 0.84157 0.84355 0.85095 0.86511 0.88044 0.88281 0.88773 0.89218 0.90227 0.91068 0.91686 0.92822 0.94112 0.94623 0.95196 0.96198 0.97394 0.97964 0.98669 1.00064 1.01060 1.01852 1.03236 1.04804 1.05625 1.06666 1.07478 1.08105 1.08855 1.10203 1.10923 1.11529 1.12537 1.12840 1.14153 1.14665 1.15230 1.15431 1.17170 1.17672 1.18260 1.18661 1.19301 1.20303 1.21051 1.22037 1.24757 1.27873 1.33802 1.34901 1.37445 1.41140 1.44408 1.48097 1.68560 1.71654 1.73662 1.74257 1.76491 1.76935 1.78857 22.25910 22.39592 22.44448 22.46691 22.51894 22.52751 22.52911 22.53269 22.53639 22.55866 22.58881 22.60485 22.62370 22.63877 22.67150 22.68251 22.69887 22.71383 22.72346 22.78300 22.78991 22.79996 41.51395 41.51645 41.53935 41.54296 41.56299 41.57444 41.58026 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 O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.217572 -0.258856 -0.263512 -0.202137 -0.303893 -0.281252 -0.312173 -0.233071 -0.662588 -0.027247 0.420421 0.202547 -0.347136 0.168114 0.114780 -0.589852 0.388031 -0.485420 0.178701 0.162661 -0.549951 -0.570607 -0.203962 0.276880 0.254004 0.008259 -0.528503 -0.526467 -0.524498 0.275292 0.239094 0.231902 0.228538 0.221010 0.265261 0.288922 0.277749 0.279278 0.237690 0.243619 0.219679 0.229316 0.254118 0.231095 0.211523 0.261164 0.225209 0.252886 0.240954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.217572 -0.258856 -0.263512 -0.202137 -0.303893 -0.281252 -0.312173 0.042222 -0.191592 -0.027247 0.420421 0.202547 0.102412 0.168114 0.114780 -0.324591 0.388031 -0.196497 0.178701 0.162661 -0.272202 -0.291329 0.277346 0.276880 0.254004 0.008259 0.174610 0.177315 0.194550 0.00000 1.49191594e+00 -2.07132569e+00 1.67664340e-01 3.55382314e+02 -1.01456364e+01 3.26657780e+02 -1.17125436e+01 4.42325658e-01 1.79574308e+02 -7.0942 -5.2465 0.0004 0.0008 0.0008 2.4020 20.2313 32.0103 34.6001 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 20.2298 31.9848 34.5895 49.1626 60.4696 64.1157 72.1036 77.2220 82.9927 92.8754 126.3082 132.8242 146.1102 157.9691 161.5279 171.1806 178.5479 189.1102 208.1592 219.0236 231.4088 246.3704 255.3393 273.5534 283.0586 294.0583 317.6916 325.3439 355.8283 369.2181 418.0810 423.9298 443.4554 453.0832 489.0027 514.1690 524.3986 539.5101 567.4358 591.3174 605.3663 631.6102 643.1845 659.0802 667.8067 677.6733 680.5975 687.9663 725.9165 743.8068 755.8439 764.1535 776.0058 778.4007 836.9541 841.2172 867.2331 870.1802 884.5984 886.8968 902.0762 909.6172 919.8318 938.3768 949.6820 956.7071 975.3552 983.0185 1028.4551 1033.4654 1042.2289 1066.9053 1069.5040 1086.0272 1112.4268 1112.7479 1114.5174 1117.8884 1123.2114 1150.7386 1153.8071 1158.5666 1160.4958 1165.9549 1175.7793 1186.9319 1189.8451 1214.9681 1235.0531 1236.4395 1266.5390 1279.7648 1302.0689 1322.7211 1336.6676 1347.4579 1356.4708 1359.7555 1389.3291 1390.7938 1418.1388 1424.3273 1433.9255 1436.1675 1453.1130 1454.8900 1457.6613 1460.7801 1464.3942 1475.7640 1476.5602 1480.2981 1484.1506 1486.5965 1489.4606 1557.1649 1589.7446 1603.1053 1611.3178 1628.7195 1669.0347 2943.6671 2959.1754 2971.4416 2972.8678 2979.7498 2998.4724 3009.6993 3041.1147 3070.4145 3080.2277 3081.4137 3096.1543 3104.3635 3120.9054 3122.3396 3126.7262 3160.9541 3165.9292 3179.7039 3185.3924 4.8640 5.1769 5.1990 3.0826 3.7667 3.8745 4.5546 3.7027 2.8371 3.0035 6.0247 3.6887 1.2738 3.2874 1.6448 2.2275 1.2017 3.8829 4.1675 3.2675 5.1899 6.7199 5.5646 5.1534 5.2122 5.5485 5.5985 4.5970 6.8071 5.4535 4.5383 4.3751 4.9587 4.1749 4.2894 5.8270 6.0952 6.1358 7.0164 5.2455 5.9197 4.6239 7.6501 5.1070 6.1684 5.6898 9.0886 7.0061 5.4750 5.6771 4.2059 4.8768 6.4029 6.5104 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