Gaussian 09 GINC-KIMIK2034 CBGUSER 000258115 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 432.30259999999964 0 1 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10979.inp" -scrdir="/scratch/" chk=000258115.chk nprocshared=4 mem=7GB #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 000258115 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 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 7 8 7 8 11 13 12 14 33 34 10 13 17 14 18 12 15 16 19 20 21 23 22 24 25 35 26 36 27 37 28 38 29 39 30 40 31 41 32 42 27 43 28 44 45 46 33 47 34 48 33 49 34 50 1.2199 1.2199 1.2194 1.2194 1.2865 1.4323 1.2865 1.4323 1.4823 1.4823 1.4795 1.4133 1.4047 1.4133 1.4047 1.5191 1.489 1.489 1.4073 1.4073 1.4047 1.4027 1.4047 1.4027 1.3959 1.0916 1.3959 1.0916 1.3945 1.0902 1.3945 1.0902 1.3939 1.0919 1.3939 1.0919 1.3956 1.0921 1.3955 1.0921 1.3991 1.0896 1.3991 1.0896 1.0902 1.0902 1.4037 1.0962 1.4037 1.0962 1.4025 1.0965 1.4025 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 3 2 2 4 10 10 13 9 9 14 5 5 12 6 6 11 5 5 9 6 6 10 11 11 21 12 12 22 9 9 25 10 10 26 13 13 27 14 14 28 15 15 29 16 16 30 15 15 31 16 16 32 17 17 27 18 18 28 19 19 25 20 20 26 21 21 33 22 22 34 23 23 33 24 24 34 7 7 29 8 8 30 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 13 14 3 33 33 4 34 34 13 17 17 14 18 18 12 15 15 11 16 16 9 19 19 10 20 20 21 23 23 22 24 24 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 31 41 41 32 42 42 27 43 43 28 44 44 25 45 45 26 46 46 33 47 47 34 48 48 33 49 49 34 50 50 29 31 31 30 32 32 122.4717 122.4734 125.0252 117.447 117.5277 125.0255 117.4468 117.5277 122.9632 118.4902 118.5109 122.9621 118.4906 118.5115 125.3338 119.7203 114.9382 125.3328 119.7188 114.9407 122.6886 116.6142 120.5857 122.6906 116.6133 120.5848 119.1077 120.1457 120.7465 119.1082 120.145 120.7467 120.8559 119.2972 119.8454 120.8559 119.2973 119.8453 119.748 119.7816 120.4674 119.7485 119.7811 120.4674 119.7624 120.2741 119.9584 119.7623 120.2756 119.957 119.7753 120.0912 120.1273 119.775 120.09 120.1288 120.1273 119.8922 119.98 120.1271 119.8922 119.9801 120.1493 119.8341 120.0165 120.1493 119.8341 120.0165 119.1599 121.0184 119.8216 119.1598 121.0168 119.8233 119.1453 120.9456 119.9088 119.1455 120.9472 119.907 119.2426 119.3486 121.4082 119.2435 119.3476 121.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 14 14 12 12 1 1 3 3 2 2 4 4 13 13 17 17 10 10 17 17 10 10 13 13 9 9 18 18 9 9 14 14 5 5 15 15 5 5 12 12 6 6 11 11 5 5 9 9 6 6 10 10 11 11 23 23 11 11 21 21 12 12 24 24 12 12 22 22 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 21 21 47 47 22 22 48 48 23 23 49 49 24 24 50 50 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 11 11 13 13 12 12 14 14 33 33 33 33 34 34 34 34 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34 12 15 9 19 11 16 10 20 29 31 29 31 30 32 30 32 14 18 14 18 5 19 5 19 25 35 25 35 6 20 6 20 26 36 26 36 6 16 6 16 21 23 21 23 22 24 22 24 27 37 27 37 28 38 28 38 29 39 29 39 31 41 31 41 30 40 30 40 32 42 32 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 33 47 33 47 34 48 34 48 33 49 33 49 34 50 34 50 19 45 19 45 20 46 20 46 7 31 7 31 8 32 8 32 7 29 7 29 8 30 8 30 0.2725 -178.6693 62.5917 -121.2297 0.2745 -178.667 62.5862 -121.2348 0.4023 -179.8563 -179.6812 0.0602 0.4025 -179.856 -179.6807 0.0608 -64.2212 117.9902 117.988 -59.8006 -0.174 -176.205 177.6164 1.5854 177.4308 -3.013 -0.4599 179.0963 -0.1688 -176.2003 177.6193 1.5878 177.4272 -3.0163 -0.4613 179.0952 -67.8911 111.0951 111.0954 -69.9184 121.997 -58.1057 -57.051 122.8463 121.9794 -58.1233 -57.0684 122.829 -177.7704 1.5994 -1.5063 177.8634 -177.7726 1.597 -1.508 177.8617 179.6598 -1.1614 -0.2368 178.942 -179.4939 1.4088 0.4016 -178.6956 179.662 -1.1592 -0.2347 178.9441 -179.4959 1.4065 0.3997 -178.6979 -0.7474 179.5287 179.6987 -0.0252 -0.7477 179.5285 179.6982 -0.0256 0.2785 -179.8109 -179.0868 0.8237 0.2785 -179.8112 -179.0868 0.8236 -0.2008 179.7173 -179.3822 0.5359 -0.2013 179.7162 -179.3827 0.5347 -0.1238 -179.9295 178.9732 -0.8326 -0.1235 -179.9284 178.9738 -0.8311 0.8422 -179.0681 -179.4341 0.6555 0.8433 -179.0669 -179.4332 0.6567 -179.7812 0.4829 0.2997 -179.4362 -179.7823 0.4817 0.2992 -179.4368 179.9449 -0.3194 -0.2474 179.4883 179.9461 -0.3182 -0.247 179.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 27966 NPrTT= 146832 LenC2= 22468 LenP2D= 68415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 4.93D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00535 0.00603 0.00607 0.01499 0.01597 0.01608 0.01631 0.01706 0.01712 0.01740 0.01839 0.01918 0.01981 0.02036 0.02037 0.02042 0.02052 0.02059 0.02074 0.02078 0.02080 0.02083 0.02084 0.02085 0.02089 0.02094 0.02098 0.02101 0.02104 0.02111 0.02113 0.02118 0.02121 0.02121 0.02122 0.02123 0.02134 0.02138 0.02146 0.02170 0.02310 0.02845 0.03715 0.07045 0.08593 0.09645 0.15686 0.15849 0.15917 0.15997 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16010 0.16044 0.18931 0.20787 0.21978 0.21992 0.22004 0.22027 0.22508 0.22622 0.22874 0.22999 0.23353 0.23558 0.24005 0.24404 0.24522 0.24746 0.24849 0.24958 0.24987 0.24999 0.25000 0.25003 0.25015 0.25027 0.25698 0.25730 0.27191 0.29458 0.30335 0.33521 0.33800 0.34074 0.34077 0.34097 0.34105 0.34309 0.34520 0.34571 0.34578 0.34609 0.34628 0.34632 0.34785 0.34789 0.34792 0.34805 0.34854 0.34863 0.35034 0.38238 0.39212 0.39454 0.40694 0.41278 0.41350 0.41364 0.41604 0.41818 0.41837 0.43766 0.44008 0.44979 0.45035 0.45085 0.45098 0.45123 0.45335 0.45575 0.45655 0.45693 0.45746 0.46284 0.46360 0.46520 0.48028 0.59614 0.67773 0.69404 0.95445 0.95540 0.95656 RFO step: Lambda=-6.95027651D-08. 1 2 3 0.00168064 0.00000132 0.00000000 0.00000081 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.44023 2.44023 2.43995 2.43995 2.47814 2.68824 2.47804 2.68811 2.80622 2.80630 2.83718 2.70777 2.68272 2.70814 2.68255 2.88943 2.81593 2.81618 2.68333 2.68346 2.68798 2.69153 2.68803 2.69161 2.66673 2.07066 2.66649 2.07069 2.66076 2.06856 2.66097 2.06859 2.65862 2.06848 2.65849 2.06845 2.65215 2.06641 2.65217 2.06647 2.67397 2.06906 2.67404 2.06905 2.06960 2.06962 2.66574 2.06521 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0.00000 -0.00002 0.00030 -0.00015 -0.00038 -0.00082 -0.00237 -0.00222 -0.00172 -0.00157 0.00091 0.00108 0.00134 0.00151 0.00003 0.00001 -0.00002 -0.00004 0.00015 0.00001 0.00003 -0.00012 0.00013 -0.00003 -0.00002 -0.00018 -0.00009 0.00004 0.00006 0.00019 0.00007 0.00003 -0.00010 -0.00014 -0.00009 -0.00015 0.00007 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00005 0.00005 0.00004 0.00006 0.00007 0.00008 0.00000 0.00000 0.00015 0.00015 -0.00005 -0.00008 0.00011 0.00008 0.00005 0.00008 0.00009 0.00012 -0.00004 -0.00012 -0.00017 -0.00025 0.00000 0.00004 0.00006 0.00009 -0.00003 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00009 0.00008 0.00012 0.00011 -0.00002 0.00004 -0.00005 0.00000 -0.00005 -0.00004 0.00003 0.00004 -0.00001 -0.00006 -0.00004 -0.00009 2.44034 2.44033 2.44005 2.44004 2.47813 2.68827 2.47806 2.68829 2.80636 2.80646 2.83718 2.70777 2.68272 2.70809 2.68255 2.88934 2.81594 2.81629 2.68334 2.68344 2.68798 2.69151 2.68804 2.69160 2.66674 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3.13931 3.14098 -0.00319 0.00166 3.13838 -3.13983 -0.00311 -1.15682 2.08913 2.09475 -0.94249 0.01909 -3.00829 3.05157 0.02419 3.05794 -0.09982 0.02048 -3.13729 0.00729 -3.01609 3.04522 0.02184 3.06437 -0.09495 0.02148 -3.13785 -1.39042 1.77105 1.78015 -1.34157 3.06541 -0.06083 -0.10398 3.05297 3.06858 -0.04707 -0.09207 3.07546 -3.08806 0.05526 -0.05592 3.08740 -3.08181 0.06017 -0.05399 3.08800 -3.13081 0.00188 -0.00449 3.12820 3.13579 -0.00198 0.00928 -3.12849 -3.11673 0.01428 -0.00095 3.13006 3.12199 -0.01172 0.00587 -3.12783 -0.03386 3.12228 3.12415 -0.00290 -0.03306 3.12163 3.12653 -0.00197 0.04251 -3.11606 -3.10086 0.02376 0.04244 -3.11616 -3.09956 0.02503 -0.00340 3.13956 -3.13618 0.00678 -0.00381 3.13752 -3.13493 0.00641 -0.00596 3.13781 3.13170 -0.00771 -0.00581 3.14024 3.12767 -0.00947 0.00197 -3.12257 3.12896 0.00442 0.00069 -3.12381 3.12914 0.00464 -3.13737 0.00688 0.00289 -3.13605 3.14047 0.00390 -0.00088 -3.13745 -3.14115 -0.00222 -0.00169 3.13725 -3.13567 0.00090 0.00158 3.13814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009042 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437281e-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 R54 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 7 8 7 8 11 13 12 14 33 34 10 13 17 14 18 12 15 16 19 20 21 23 22 24 25 35 26 36 27 37 28 38 29 39 30 40 31 41 32 42 27 43 28 44 45 46 33 47 34 48 33 49 34 50 1.2913 1.2913 1.2912 1.2912 1.3114 1.4226 1.3113 1.4225 1.485 1.485 1.5014 1.4329 1.4196 1.4331 1.4195 1.529 1.4901 1.4903 1.42 1.42 1.4224 1.4243 1.4224 1.4243 1.4112 1.0957 1.411 1.0958 1.408 1.0946 1.4081 1.0947 1.4069 1.0946 1.4068 1.0946 1.4035 1.0935 1.4035 1.0935 1.415 1.0949 1.415 1.0949 1.0952 1.0952 1.4106 1.0929 1.4107 1.0929 1.4145 1.093 1.4145 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 1 1 3 2 2 4 10 10 13 9 9 14 5 5 12 6 6 11 5 5 9 6 6 10 11 11 21 12 12 22 9 9 25 10 10 26 13 13 27 14 14 28 15 15 29 16 16 30 15 15 31 16 16 32 17 17 27 18 18 28 19 19 25 20 20 26 21 21 33 22 22 34 23 23 33 24 24 34 7 7 29 8 8 30 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 13 14 3 33 33 4 34 34 13 17 17 14 18 18 12 15 15 11 16 16 9 19 19 10 20 20 21 23 23 22 24 24 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 31 41 41 32 42 42 27 43 43 28 44 44 25 45 45 26 46 46 33 47 47 34 48 48 33 49 49 34 50 50 29 31 31 30 32 32 122.2963 122.355 124.1716 117.9516 117.8768 124.1724 117.9386 117.889 123.1556 118.696 117.8605 123.2667 118.5843 117.8891 123.0105 119.0524 117.9158 123.0131 119.0318 117.945 121.8246 117.576 120.2903 121.6201 117.7853 120.2624 121.0029 119.7515 119.2399 120.9998 119.7398 119.2442 121.7692 118.3446 119.8798 121.7684 118.3711 119.8527 120.5481 118.4204 121.0314 120.545 118.4386 121.0165 120.6964 120.1593 119.1424 120.7045 120.1585 119.1343 120.7088 118.21 121.0808 120.697 118.2143 121.0871 119.6614 119.9871 120.3462 119.647 120.0098 120.3389 119.7867 119.8509 120.3552 119.8081 119.8287 120.356 118.6361 121.9261 119.4378 118.6259 121.9308 119.4433 118.6519 121.9285 119.4194 118.6585 121.9297 119.4113 118.931 119.0045 122.0644 118.911 119.0197 122.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 14 14 12 12 1 1 3 3 2 2 4 4 13 13 17 17 10 10 17 17 10 10 13 13 9 9 18 18 9 9 14 14 5 5 15 15 5 5 12 12 6 6 11 11 5 5 9 9 6 6 10 10 11 11 23 23 11 11 21 21 12 12 24 24 12 12 22 22 9 9 35 35 10 10 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 21 21 47 47 22 22 48 48 23 23 49 49 24 24 50 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 11 11 13 13 12 12 14 14 33 33 33 33 34 34 34 34 10 10 10 10 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 12 15 9 19 11 16 10 20 29 31 29 31 30 32 30 32 14 18 14 18 5 19 5 19 25 35 25 35 6 20 6 20 26 36 26 36 6 16 6 16 21 23 21 23 22 24 22 24 27 37 27 37 28 38 28 38 29 39 29 39 31 41 31 41 30 40 30 40 32 42 32 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 33 47 33 47 34 48 34 48 33 49 33 49 34 50 34 50 19 45 19 45 20 46 20 46 7 31 7 31 8 32 8 32 7 29 7 29 8 30 8 7.1177 -174.5996 58.4956 -127.8752 7.6918 -173.4848 58.6024 -128.0022 0.0241 179.8759 179.9683 -0.1799 0.1023 179.8264 -179.9167 -0.1926 -66.2933 119.6936 120.0083 -54.0048 1.0991 -172.3602 174.8469 1.3876 175.2047 -5.7204 1.1708 -179.7544 0.4349 -172.7993 174.487 1.2528 175.5685 -5.4466 1.231 -179.784 -79.6823 101.4823 102.0167 -76.8188 175.7712 -3.3581 -5.8586 175.0122 175.7647 -2.759 -5.3522 176.1242 -176.9347 3.1657 -3.2032 176.8971 -176.5836 3.447 -3.0947 176.936 -179.3899 0.109 -0.2562 179.2427 179.6728 -0.1157 0.5282 -179.2604 -178.5795 0.8163 -0.0486 179.3471 178.8818 -0.6631 0.3321 -179.2128 -1.9394 178.8937 178.9996 -0.1673 -1.8959 178.8547 179.1339 -0.1156 2.4329 -178.5403 -177.6701 1.3567 2.4315 -178.5427 -177.6 1.4258 -0.192 179.8883 -179.6959 0.3843 -0.2211 179.7625 -179.623 0.3607 -0.3396 179.7903 179.4428 -0.4272 -0.3331 179.9206 179.1986 -0.5477 0.1143 -178.9075 179.2782 0.2564 0.041 -178.9796 179.288 0.2674 -179.7634 0.3895 0.1584 -179.6887 179.9366 0.2213 -0.0475 -179.7628 -179.9718 -0.1248 -0.0984 179.7486 -179.6603 0.0547 0.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.30259999999964 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.106529 0.000000 2.163878 9.464383 0.000000 9.463828 2.163881 9.202063 0.000000 7.213263 7.696327 7.041332 8.209664 0.000000 7.696145 7.213190 8.209615 7.041310 3.227464 0.000000 1.219862 9.350992 1.219376 8.932791 6.489448 7.343871 0.000000 9.350718 1.219862 8.933047 1.219375 7.343981 6.489406 8.699124 0.000000 9.229179 8.663906 9.373771 9.141051 2.497103 2.992104 8.681481 8.297687 0.000000 8.663928 9.229151 9.141021 9.373780 2.992092 2.497119 8.297679 8.681476 1.479499 0.000000 6.397970 7.037863 6.404902 7.273129 1.286462 2.494613 5.746433 6.523735 3.120074 3.202383 0.000000 7.037692 6.397992 7.273100 6.404894 2.494619 1.286468 6.523637 5.746443 3.202393 3.120091 1.519104 0.000000 8.608775 7.928871 8.465837 8.595694 1.432290 3.307385 7.911178 7.665050 1.413336 2.542027 2.384313 2.934161 0.000000 7.928842 8.608711 8.595689 8.465810 3.307395 1.432281 7.665034 7.911138 2.542013 1.413337 2.934176 2.384329 3.270229 0.000000 4.939310 7.284040 4.941362 7.322577 2.402399 3.507423 4.257491 6.698112 4.516170 4.372566 1.489021 2.536207 3.749819 3.913118 0.000000 7.283794 4.939321 7.322596 4.941353 3.507465 2.402390 6.698004 4.257494 4.372580 4.516186 2.536247 1.489027 3.913109 3.749819 3.177069 0.000000 10.631974 9.197847 10.736822 9.814446 3.756935 4.003263 10.071313 8.931883 1.404695 2.478864 4.443927 4.349866 2.421975 3.580818 5.879121 5.326158 0.000000 9.197935 10.631946 9.814404 10.736821 4.003249 3.756944 8.931898 10.071303 2.478867 1.404691 4.349854 4.443940 3.580847 2.421980 5.326146 5.879133 3.076558 0.000000 9.531287 7.808180 9.108573 8.812563 2.416203 4.481266 8.711372 7.762229 2.449950 3.823709 3.429060 3.972616 1.407333 4.608941 4.688416 4.586976 2.800220 4.756247 0.000000 7.808225 9.531219 8.812621 9.108528 4.481319 2.416189 7.762283 8.711323 3.823696 2.449944 3.972680 3.429097 4.608967 1.407339 4.587052 4.688428 4.756198 2.800215 5.976510 0.000000 4.126575 8.055010 4.725334 7.731815 3.479174 3.679479 3.765977 7.302239 5.183894 4.632813 2.495097 3.078479 4.730786 3.901006 1.404744 3.810083 6.575597 5.398996 5.852267 4.129376 0.000000 8.055104 4.126605 7.732230 4.725338 3.679657 3.479057 7.302495 3.765994 4.632737 5.183830 3.078671 2.495095 3.900995 4.730697 3.810352 1.404728 5.398849 6.575544 4.129283 5.852202 4.774975 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6.195587 4.654284 4.879090 5.395718 2.553827 2.759851 3.822299 5.061833 2.878622 2.187663 5.924267 6.713703 4.143889 6.177049 3.402417 1.094577 3.605932 3.451336 6.117733 7.572537 5.329363 7.337357 4.408004 2.162546 4.562519 3.930481 4.880131 3.414140 6.813677 7.217497 3.811954 6.296108 3.517579 0.000000 5.784856 8.588652 4.856604 9.534097 2.474321 5.106789 4.674293 8.457671 4.810455 4.948476 2.700905 4.215592 3.793051 5.101899 2.167208 5.010561 6.077885 5.642051 4.427413 5.921224 3.436479 4.754222 1.093497 6.408089 6.504069 6.355219 5.793043 6.480712 3.929649 5.978303 2.179441 7.367434 3.427106 7.162750 6.922524 5.913815 4.104060 6.387165 4.342164 3.835059 0.000000 8.608640 5.784913 9.545759 4.857359 5.100148 2.473384 8.473054 4.674595 4.917410 4.790967 4.216519 2.700899 5.082661 3.790269 5.019553 2.167319 5.598862 6.060382 5.900722 4.441093 4.772900 3.436630 6.413320 1.093529 6.312254 6.498744 6.448808 5.801532 5.998115 3.929933 7.375916 2.179545 7.177146 3.427239 5.865596 6.898093 6.374974 4.134355 3.861167 4.342290 6.858729 0.000000 12.662351 9.986452 12.329542 9.970422 5.347241 5.981464 11.847835 9.435617 3.459247 4.688298 6.203707 6.094482 3.927997 5.777210 7.641021 6.661843 2.175939 5.100753 3.436779 6.942389 8.689915 7.141433 8.160594 7.111528 1.094900 6.406360 2.183235 7.223300 10.018984 7.974856 9.557603 7.950320 10.384802 8.333553 2.504292 4.645878 4.353009 7.792856 8.588894 7.108312 7.577830 7.032168 0.000000 10.099763 12.654587 10.093345 12.319404 5.979868 5.347531 9.546702 11.839650 4.687049 3.459200 6.102179 6.206298 5.770984 3.928546 6.694323 7.640925 5.102392 2.176063 6.933898 3.437045 7.181346 8.690662 7.166222 8.156009 6.405025 1.094892 7.217366 2.183183 8.043284 10.016570 8.031793 9.550610 8.421590 10.378887 4.652111 2.504098 7.781630 4.352989 7.128727 8.592746 7.080266 7.571902 6.946702 0.000000 11.826780 8.795514 11.250494 9.332139 4.601850 6.312010 10.906486 8.548694 3.954423 5.450504 5.629128 5.884685 3.445997 6.421987 6.914960 6.191536 3.438906 6.176215 2.171871 7.783957 8.112151 6.155545 7.180295 6.948663 2.183568 7.581432 1.095186 8.290955 9.335160 6.871102 8.528450 7.596924 9.496549 7.544722 4.346051 5.801076 2.517558 8.560529 8.217359 5.871021 6.467949 7.252411 2.521638 8.243821 0.000000 8.896788 11.850030 9.434150 11.278964 6.306103 4.604252 8.643861 10.930909 5.450485 3.953939 5.887437 5.633480 6.416841 3.445979 6.214037 6.924932 6.181738 3.438711 7.779331 2.171741 6.188247 8.122068 6.987187 7.196169 7.586106 2.183618 8.291113 1.095197 6.930924 9.350377 7.659591 8.549109 7.618267 9.516683 5.811056 4.345736 8.552501 2.517082 5.887261 8.222497 7.283046 6.484046 8.251116 2.521569 9.382313 0.000000 2.426390 8.066890 3.970342 8.459500 5.854477 5.535228 2.688744 7.713625 7.588938 6.992664 4.723161 4.993898 7.108674 6.016851 3.460424 5.214846 8.975084 7.809109 8.153951 6.025960 2.190849 5.293833 3.928958 5.923913 9.810979 7.788114 9.441898 6.945174 1.092863 6.048092 3.450707 6.604055 2.167869 6.643270 9.504498 8.659943 8.064976 5.589872 2.518027 5.138415 5.022230 6.222589 10.870441 8.623737 10.272438 7.230544 0.000000 8.036671 2.425612 8.411288 3.970154 5.527081 5.853997 7.677841 2.688500 6.959500 7.573638 4.994363 4.723155 5.989764 7.107021 5.215359 3.460494 7.757909 8.961853 5.984708 8.164179 5.303920 2.190836 5.905247 3.929231 7.724627 9.809135 6.885603 9.450417 6.043558 1.092863 6.575084 3.450835 6.619574 2.167976 8.607850 9.483534 5.555856 8.085297 5.167310 2.517892 6.198174 5.022510 8.551809 10.868452 7.164481 10.287413 6.459689 0.000000 3.975635 9.589505 2.429902 10.688608 4.913968 6.887617 2.693805 9.595674 7.208710 7.059315 4.706916 6.030598 6.293913 6.917807 3.459742 6.638899 8.536539 7.610716 6.950938 7.374345 3.928591 6.249186 2.187881 7.943278 9.041175 7.984638 8.328136 7.871688 3.450078 7.259074 1.092991 8.764881 2.171224 8.443586 9.308143 7.985247 6.527495 7.594722 5.023083 5.370159 2.546034 8.428640 10.117506 8.606604 8.960058 8.422811 4.333358 7.313542 0.000000 9.614031 3.975791 10.695362 2.430578 6.875775 4.912875 9.611355 2.694014 7.011072 7.181177 6.031950 4.706874 6.883290 6.290136 6.652121 3.459691 7.538597 8.510350 7.330036 6.968784 6.279375 3.928470 7.946571 2.187900 7.903636 9.033039 7.804575 8.340274 7.288834 3.450109 8.770880 1.092985 8.460355 2.171142 7.906958 9.269858 7.562675 6.566730 5.415349 5.022947 8.422388 2.546189 8.513241 10.108175 8.352337 8.984180 7.352865 4.333396 9.787979 0.000000 0.1049612 0.1043272 0.0653847 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= 347 348 348 349 349 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 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= 27966 NPrTT= 146832 LenC2= 22292 LenP2D= 67692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 4.35D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 341 341 345 345 345 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1517.44025272492 -1517.67714410312 -0.236891378201 -1518.05180036241 -0.374656259286 -1518.08507899998 -0.033278637571 -1518.10462891377 -0.019549913794 -1518.11055674575 -0.005927831976 -1518.11139846180 -0.000841716052 -1518.11172773989 -0.000329278093 -1518.11175178860 -0.000024048702 -1518.11162300703 0.000128781568 -1518.11165126827 -0.000028261245 -1518.11164293266 0.000008335615 -1518.11165216980 -0.000009237141 -1518.11165250487 -0.000000335072 -1518.11165252230 -0.000000017430 -1518.11165252343 -0.000000001130 -1518.11165252375 -0.000000000322 -1518.11165252368 0.000000000071 -1518.11165252366 0.000000000018 -1518.11165252 19 1.512848711461e+03 -1.001034491554e+04 3.742916014051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438266 IEndB= 438266 NGot= 939524096 MDV= 939241227 LenX= 939241227 LenY= 939102402 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. 6.79641825e-01 -2.67509002e+00 -7.84962307e-02 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 8 8 7 7 7 7 6 6 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 0.048018827 0.020752893 -0.081012776 -0.050957665 -0.009189306 0.081339043 -0.008588787 0.055191920 0.078874103 -0.019865657 0.056881766 -0.075564880 0.001440198 -0.013074193 0.016461582 0.004697286 -0.011086709 -0.017112029 -0.032364473 -0.062141382 0.001571895 0.058030223 -0.039006086 -0.004526995 -0.002664320 0.001948984 -0.004867508 0.001464157 0.002821024 0.005002698 0.002611904 0.007490367 -0.013712764 -0.005759385 0.004650695 0.014034344 0.002232159 0.012328838 0.002010506 -0.007881158 0.009906414 -0.001324843 -0.005363748 -0.010549613 0.001679967 0.009675013 -0.006603487 -0.002161415 0.001620765 -0.005903488 -0.002831084 0.001507324 -0.006136084 0.002459095 0.000608047 0.003884043 0.005091464 -0.002471389 0.003397809 -0.004850565 -0.001989112 -0.001941865 -0.006116234 0.002589599 -0.000992835 0.006188791 -0.001247372 -0.000847276 0.007417414 0.001402053 0.000142929 -0.007341815 -0.005184653 -0.011866290 0.001395791 0.010188617 -0.007882628 -0.002021596 -0.007115474 -0.002050090 0.008983679 0.007052245 0.002058828 -0.009068883 0.009114510 0.007604232 -0.010030303 -0.011471593 0.001836470 0.010208531 0.000894405 0.010904862 0.010190821 -0.005988768 0.009642920 -0.009685908 -0.004267513 -0.009061372 -0.000280340 0.008098921 -0.005887521 -0.000174269 0.000685554 -0.000931091 -0.002368527 -0.000155814 -0.001242223 0.002325042 0.001553888 0.002798226 0.001570430 -0.002692210 0.001796893 -0.001432454 -0.000041549 -0.001390447 -0.001587225 0.000793221 -0.001307142 0.001482270 -0.001003816 -0.001115827 0.000316280 0.001430471 -0.000479704 -0.000363149 -0.001396661 -0.003491880 0.000501087 0.002877874 -0.002354198 -0.000667072 -0.001948023 -0.000572522 0.002931687 0.001936386 0.000596185 -0.002924838 -0.000430577 0.000547023 0.002179988 0.000096282 0.000804532 -0.002157064 0.000739907 -0.000222003 -0.002304209 -0.000510115 -0.000660590 0.002272237 0.081339043 0.018512631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1518.15507534921 -1518.15511975368 -0.000044404474 -1518.15511963985 0.000000113832 -1518.15511994120 -0.000000301347 -1518.15512001484 -0.000000073643 -1518.15512012744 -0.000000112602 -1518.15512013089 -0.000000003442 -1518.15512013096 -0.000000000078 -1518.15512013099 -0.000000000022 -1518.15512013106 -0.000000000075 -1518.15512013 10 1.510999931555e+03 -9.924277908698e+03 3.701218553031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438266 IEndB= 438266 NGot= 939524096 MDV= 939241227 LenX= 939241227 LenY= 939102402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85882 0.99207 0.93032 1.17323 1.10900 1.00220 0.40214 0.33083 0.27109 1.13277 0.85882 0.99205 0.93034 1.28936 1.01359 0.98152 0.42400 0.32250 0.25757 1.13277 0.85882 0.99216 0.93063 1.02010 1.28985 0.97420 0.31975 0.42763 0.25557 1.13277 0.85882 0.99217 0.93060 1.14418 1.14877 0.99119 0.34556 0.39510 0.26233 1.15969 0.83030 0.87635 0.79384 0.94391 0.93170 1.05644 0.25301 -0.00809 0.18755 1.15969 0.83030 0.87622 0.79381 0.99254 0.88243 1.05740 0.13110 0.12811 0.17362 1.15967 0.83046 0.89507 0.64496 0.97128 0.99134 0.94541 0.24117 0.19805 0.09498 1.15967 0.83046 0.89507 0.64494 0.99461 0.96855 0.94484 0.19640 0.24950 0.08830 1.17433 0.81379 0.74760 0.47309 0.83945 0.90754 0.85696 0.10810 -0.07660 -0.04074 1.17433 0.81379 0.74758 0.47272 0.87569 0.87422 0.85411 -0.00880 0.02357 -0.02341 1.17443 0.81363 0.76622 0.45230 0.82848 0.87953 0.84078 0.15693 0.01558 0.20201 1.17443 0.81364 0.76625 0.45328 0.88880 0.81457 0.84514 0.03864 0.14367 0.19254 1.17438 0.81383 0.76186 0.41931 0.82409 0.84247 0.91447 0.11657 0.06463 -0.03130 1.17438 0.81383 0.76179 0.41951 0.81776 0.85206 0.91119 0.03818 0.13618 -0.02382 1.17439 0.81373 0.75462 0.48560 0.82437 0.87191 0.89700 0.07638 -0.07990 -0.21987 1.17439 0.81373 0.75466 0.48544 0.87649 0.81541 0.90124 -0.05726 0.06981 -0.23648 1.17440 0.81396 0.75367 0.56340 0.81396 0.89951 0.89441 0.16214 0.13473 0.16551 1.17440 0.81396 0.75369 0.56326 0.86101 0.85976 0.88712 0.08871 0.21102 0.16246 1.17437 0.81402 0.75116 0.56111 0.82122 0.90912 0.88644 0.18478 0.08712 0.17110 1.17437 0.81402 0.75106 0.56105 0.87525 0.86258 0.87911 0.09117 0.18365 0.16850 1.17437 0.81391 0.75117 0.59795 0.83164 0.87845 0.90570 0.17316 0.03965 0.15762 1.17437 0.81391 0.75123 0.59773 0.90261 0.80457 0.90861 0.07806 0.14333 0.14837 1.17438 0.81395 0.75270 0.58123 0.80357 0.90072 0.90615 0.14003 0.12391 0.17885 1.17438 0.81395 0.75271 0.58137 0.88005 0.81636 0.91399 0.07032 0.18828 0.18359 1.17440 0.81414 0.75391 0.53993 0.81473 0.91887 0.87377 0.18053 0.14670 0.03590 1.17440 0.81414 0.75389 0.53971 0.88070 0.85793 0.86885 0.16840 0.14750 0.04740 1.17442 0.81414 0.75604 0.54065 0.81690 0.89154 0.89505 0.19949 0.00777 0.12544 1.17442 0.81414 0.75604 0.54057 0.87315 0.84099 0.88925 0.11900 0.07726 0.13651 1.17437 0.81400 0.75357 0.57570 0.80788 0.90733 0.90213 0.15132 0.16556 0.13256 1.17437 0.81400 0.75355 0.57587 0.88761 0.81966 0.91012 0.11168 0.20232 0.13575 1.17438 0.81400 0.75351 0.57982 0.83352 0.87718 0.90452 0.19659 0.09538 0.13284 1.17438 0.81400 0.75353 0.57977 0.91255 0.79624 0.90644 0.14703 0.15374 0.12424 1.17442 0.81394 0.76951 0.38072 0.83029 0.79843 0.93648 0.08405 -0.02041 -0.14736 1.17442 0.81394 0.76952 0.38073 0.79002 0.83515 0.93996 -0.02301 0.09858 -0.15918 0.51451 0.23159 0.51451 0.23156 0.51310 0.23325 0.51311 0.23343 0.51376 0.22961 0.51379 0.23009 0.50887 0.19675 0.50883 0.19689 0.51500 0.25023 0.51501 0.25022 0.51502 0.24889 0.51504 0.24900 0.50588 0.20405 0.50587 0.20408 0.50594 0.20369 0.50596 0.20373 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 O O N N N N C C 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 -0.202453 -0.202514 -0.201475 -0.201491 -0.024709 -0.025224 0.027623 0.027658 0.196476 0.196190 -0.129891 -0.130956 0.099709 0.098938 0.401778 0.402576 -0.375677 -0.375394 -0.360452 -0.360767 -0.323619 -0.322804 -0.375486 -0.374992 -0.252894 -0.252929 -0.221427 -0.221343 -0.384422 -0.384933 -0.361730 -0.361909 0.379921 0.379867 0.253904 0.253928 0.253649 0.253460 0.256622 0.256122 0.294388 0.294278 0.234769 0.234775 0.236091 0.235962 0.290075 0.290050 0.290370 0.290312 0.00000 7.26389535e-01 -2.81272381e+00 -9.75673344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8463 -7.1492 -0.2480 7.3880 -238.4284 -214.4643 -181.5388 -6.1403 -12.1729 -4.2543 -26.9512 -2.9871 29.9384 -6.1403 -12.1729 -4.2543 219.0172 -306.6817 -4.4395 -76.1324 -257.3748 -13.8064 3.4448 -14.3620 -7.9024 4.0840 -11563.4854 -10514.7192 -2604.8569 354.2862 -493.5926 -640.6108 -375.4596 -269.6442 -203.8443 -4095.6305 -1987.3093 -2139.7669 -51.2008 -303.6859 20.7031 0 -1518.1551201 5.834E-9 1.661E-5 -20.0375775,-2.2208641,22.2584416,-4.565193,-9.0502483,-3.162948 C01 [X(C26H16N4O4)] 0.7263895 -2.8127238 -0.0975673 @ 0.000020239 0.000034954 -0.000019732 -0.000031430 0.000026432 0.000023873 0.000033798 0.000020405 0.000022771 -0.000038691 0.000011043 -0.000014194 -0.000009431 -0.000009878 -0.000021695 -0.000030761 0.000009022 -0.000013918 -0.000028556 -0.000064377 -0.000002347 0.000078661 -0.000000741 -0.000020143 -0.000013325 -0.000000388 0.000006360 -0.000007471 0.000010101 -0.000009383 -0.000054189 0.000010056 0.000004033 0.000050153 0.000000107 0.000017912 0.000017900 -0.000004479 -0.000029273 0.000035669 -0.000036689 0.000028635 0.000033320 -0.000003290 0.000007587 -0.000009143 0.000015915 0.000020646 -0.000006549 0.000002631 0.000002282 -0.000003387 -0.000002768 0.000000443 -0.000001149 0.000013595 0.000014233 -0.000017557 0.000017496 -0.000005505 0.000014546 -0.000002689 -0.000009623 -0.000005964 0.000004187 -0.000007465 -0.000005278 0.000005447 0.000006340 -0.000014031 -0.000003811 -0.000000604 -0.000006796 0.000001605 0.000001184 -0.000006519 -0.000001326 -0.000002644 -0.000010854 -0.000001895 -0.000001614 0.000010130 -0.000013443 0.000003611 -0.000006933 -0.000021353 -0.000003669 0.000017991 -0.000008685 0.000002499 -0.000000366 -0.000018906 -0.000000762 0.000020935 -0.000004186 -0.000004328 0.000021152 0.000019381 0.000006221 -0.000027049 0.000015066 -0.000003554 -0.000007261 -0.000001583 0.000001385 -0.000004993 -0.000003875 0.000000594 -0.000003520 -0.000000942 -0.000000162 0.000001842 -0.000007033 -0.000000723 0.000000991 -0.000007173 0.000000689 -0.000006841 0.000003325 -0.000001719 -0.000000068 -0.000007544 -0.000001966 0.000007361 0.000006100 0.000002316 -0.000007540 0.000000756 -0.000000856 -0.000004620 -0.000007716 0.000002800 -0.000007344 0.000004115 -0.000000126 -0.000001729 -0.000004870 0.000001481 0.000009377 -0.000001192 0.000003334 0.000002892 0.000005648 -0.000005911 -0.000000339 -0.000000937 -0.000000093 0.000002732 0.000004380 0.000000784 432.30259999999964 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258115 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C26H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.30259999999964 0 1 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11958.inp" -scrdir="/scratch/" chk=000258115-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258115 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 16 16 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000050 0.077335 0.020036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.572780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3193.9042639655 372 880 372 116 116 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 0 432.30259999999964 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.705565 0.000000 2.282008 10.407531 0.000000 10.433074 2.282016 11.458363 0.000000 7.383552 7.737185 7.012698 8.287622 0.000000 7.751648 7.382131 8.302714 7.011902 3.276342 0.000000 1.291314 9.581043 1.291166 10.459171 6.514068 7.369916 0.000000 9.591027 1.291313 10.445593 1.291167 7.355915 6.512978 9.514957 0.000000 9.392538 8.783325 9.233663 8.805947 2.495315 3.002770 8.646749 8.143092 0.000000 8.834882 9.366038 8.863229 9.202785 3.004638 2.492944 8.195300 8.619355 1.501372 0.000000 6.493067 7.124022 6.486332 7.535478 1.311374 2.498456 5.784119 6.649933 3.096470 3.157436 0.000000 7.123440 6.492515 7.533640 6.486640 2.498472 1.311320 6.648707 5.784014 3.151734 3.094655 1.529023 0.000000 8.764268 8.010488 8.429648 8.380970 1.422556 3.360121 7.925384 7.548763 1.432893 2.580786 2.395169 2.909623 0.000000 8.052219 8.760424 8.425056 8.425813 3.358554 1.422489 7.589807 7.921732 2.582306 1.433085 2.911524 2.395738 3.339296 0.000000 5.030264 7.399746 5.029138 7.983661 2.416207 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4.252785 8.874472 10.747140 3.824898 2.472914 5.114395 5.127935 4.906503 2.833697 5.777007 6.553133 4.405205 1.411048 6.147558 2.442569 6.246203 7.626661 6.382340 7.064459 5.766313 0.000000 11.067323 8.612578 10.585789 9.017000 3.731110 5.307774 10.180044 8.250671 2.859246 4.355838 4.738235 4.966347 2.455837 5.341824 6.083589 5.442699 2.443356 5.118256 1.408016 6.694981 7.259532 5.584945 6.444126 6.229136 1.415003 6.517578 0.000000 8.702599 11.079140 9.109499 10.600214 5.303196 3.732891 8.336899 10.192569 4.355739 2.858751 4.969987 4.741803 5.337180 2.455956 5.465980 6.089911 5.123043 2.443100 6.690868 1.408127 5.616611 7.265875 6.268050 6.452822 6.521428 1.415039 7.198884 0.000000 2.774259 7.899720 3.650222 8.434692 4.873728 5.016793 2.494365 7.585378 6.754576 6.255802 3.826532 4.350065 6.182561 5.434525 2.458806 4.717286 8.157617 7.085747 7.198906 5.621296 1.406880 4.730513 2.836533 5.643865 8.943240 7.199257 8.517458 6.515992 0.000000 7.879485 2.773643 8.399179 3.650233 5.008590 4.873230 7.559969 2.494190 6.222108 6.738513 4.350697 3.826549 5.407746 6.180831 4.719492 2.458868 7.034988 8.143800 5.582818 7.209730 4.742778 1.406810 5.629613 2.836805 7.138301 8.941039 6.460429 8.526112 5.647960 0.000000 3.655207 8.817003 2.776207 9.771726 4.238982 5.894174 2.498586 8.724512 6.511673 6.297322 3.814294 5.043273 5.655529 6.014128 2.457624 5.645798 7.883545 6.960467 6.438066 6.472522 2.836043 5.353878 1.403456 6.915098 8.466842 7.319999 7.825884 7.090493 2.471691 6.410034 0.000000 8.829736 3.655271 9.768996 2.776827 5.883633 4.237950 8.730195 2.498828 6.253981 6.487719 5.044411 3.814198 5.982738 5.652309 5.656149 2.457527 6.896582 7.861577 6.432264 6.453619 5.378992 2.835931 6.914676 1.403468 7.248228 8.460663 7.030285 7.836660 6.431568 2.471797 7.765402 0.000000 2.381243 8.651210 2.380190 9.458262 5.060183 5.964497 1.484987 8.498526 7.187136 6.789468 4.299139 5.202100 6.464080 6.212885 2.809096 5.660800 8.596587 7.498688 7.366110 6.466447 2.423112 5.461693 2.423674 6.755139 9.291710 7.672709 8.742063 7.184001 1.410649 6.398169 1.414488 7.534230 0.000000 8.652178 2.381117 9.441267 2.380379 5.953294 5.059231 8.492238 1.485028 6.745531 7.164297 5.203152 4.299041 6.179005 6.461122 5.669497 2.809023 7.432849 8.575800 6.419785 7.380631 5.485337 2.422971 6.749224 2.423776 7.595209 9.286473 7.115474 8.752742 6.414484 1.410703 7.525579 1.414499 7.358016 0.000000 11.400206 10.128394 11.315064 9.824139 4.652239 4.360142 10.708761 9.369029 2.166356 2.686385 5.202262 4.920497 3.433300 3.763527 6.578690 5.865132 1.095745 2.901491 3.908488 4.689361 7.429952 6.750059 7.288361 6.243296 2.175484 4.057862 3.436844 4.824938 8.750410 7.813057 8.628127 7.377356 9.263121 8.072578 0.000000 10.210841 11.361997 9.917879 11.269977 4.363030 4.650181 9.452641 10.669618 2.684194 2.166578 4.929158 5.201188 3.758341 3.433869 5.894666 6.567348 2.898630 1.095762 4.680764 3.908696 6.781700 7.419247 6.293337 7.264908 4.051638 2.175094 4.816248 3.436498 7.864960 8.728940 7.445524 8.595901 8.141277 9.231860 2.711484 0.000000 9.438829 7.635425 8.790054 8.495764 2.617231 5.196589 8.480465 7.497863 3.454202 4.739190 3.671857 4.377566 2.166571 5.447071 4.709088 4.730927 3.906738 5.688748 1.094634 6.814735 5.982655 4.420440 4.808481 5.868317 3.441906 6.994172 2.183987 7.481653 7.079415 5.343731 6.108384 6.600162 7.109849 6.353237 5.002196 5.584337 0.000000 7.686294 9.472134 8.544527 8.832466 5.191347 2.622016 7.544519 8.516611 4.741293 3.454354 4.376612 3.677061 5.446418 2.166847 4.739239 4.724157 5.696238 3.906926 6.817141 1.094651 4.435253 5.995928 5.884712 4.835722 7.003141 3.442118 7.488625 2.183944 5.373820 7.101076 6.629074 6.141919 6.389025 7.140417 5.593805 5.002432 7.486961 0.000000 4.830762 6.848025 5.768486 6.948019 4.058960 3.082785 4.654621 6.245452 5.397018 4.887085 2.759786 2.554506 5.061204 3.826705 2.187660 2.893616 6.713106 5.938809 6.173771 4.152475 1.094591 3.417907 3.451249 3.635440 7.569223 6.135758 7.333253 5.344750 2.162707 4.438532 3.930605 4.603624 3.414305 4.922173 7.218115 6.828695 6.291289 3.816524 0.000000 6.800533 4.829903 6.892728 5.768393 3.084536 4.059145 6.195586 4.654283 4.879090 5.395719 2.553828 2.759851 3.822299 5.061833 2.878622 2.187663 5.924268 6.713703 4.143889 6.177049 3.402417 1.094578 3.605931 3.451336 6.117734 7.572536 5.329363 7.337358 4.408004 2.162546 4.562519 3.930481 4.880130 3.414140 6.813677 7.217497 3.811954 6.296108 3.517579 0.000000 5.784857 8.588652 4.856604 9.534097 2.474321 5.106789 4.674293 8.457671 4.810455 4.948476 2.700905 4.215593 3.793051 5.101899 2.167208 5.010562 6.077885 5.642051 4.427413 5.921224 3.436479 4.754223 1.093497 6.408089 6.504069 6.355218 5.793043 6.480712 3.929649 5.978303 2.179441 7.367434 3.427106 7.162750 6.922524 5.913815 4.104060 6.387165 4.342165 3.835059 0.000000 8.608640 5.784913 9.545759 4.857359 5.100148 2.473384 8.473054 4.674594 4.917411 4.790968 4.216520 2.700898 5.082661 3.790269 5.019553 2.167319 5.598862 6.060382 5.900722 4.441093 4.772900 3.436629 6.413319 1.093529 6.312254 6.498744 6.448809 5.801533 5.998115 3.929933 7.375917 2.179545 7.177146 3.427239 5.865597 6.898093 6.374974 4.134355 3.861167 4.342291 6.858729 0.000000 12.662352 9.986452 12.329542 9.970422 5.347242 5.981464 11.847836 9.435617 3.459247 4.688299 6.203707 6.094482 3.927998 5.777210 7.641022 6.661843 2.175940 5.100753 3.436780 6.942390 8.689916 7.141434 8.160594 7.111528 1.094900 6.406361 2.183235 7.223301 10.018985 7.974856 9.557603 7.950320 10.384803 8.333553 2.504293 4.645878 4.353010 7.792856 8.588895 7.108313 7.577831 7.032169 0.000000 10.099764 12.654587 10.093345 12.319404 5.979869 5.347532 9.546703 11.839649 4.687048 3.459200 6.102179 6.206298 5.770985 3.928546 6.694324 7.640925 5.102391 2.176063 6.933898 3.437045 7.181346 8.690663 7.166222 8.156009 6.405025 1.094892 7.217365 2.183183 8.043284 10.016570 8.031793 9.550610 8.421590 10.378887 4.652110 2.504098 7.781631 4.352989 7.128728 8.592746 7.080266 7.571902 6.946702 0.000000 11.826780 8.795513 11.250494 9.332140 4.601850 6.312009 10.906486 8.548694 3.954423 5.450504 5.629128 5.884685 3.445997 6.421987 6.914960 6.191536 3.438906 6.176214 2.171870 7.783957 8.112150 6.155545 7.180294 6.948663 2.183568 7.581432 1.095186 8.290955 9.335160 6.871102 8.528450 7.596924 9.496549 7.544722 4.346052 5.801075 2.517558 8.560529 8.217359 5.871021 6.467949 7.252412 2.521639 8.243821 0.000000 8.896789 11.850031 9.434150 11.278964 6.306104 4.604253 8.643862 10.930910 5.450485 3.953939 5.887437 5.633481 6.416842 3.445980 6.214038 6.924932 6.181738 3.438711 7.779331 2.171742 6.188247 8.122069 6.987187 7.196169 7.586106 2.183618 8.291113 1.095197 6.930924 9.350377 7.659592 8.549109 7.618267 9.516683 5.811056 4.345736 8.552502 2.517083 5.887262 8.222497 7.283047 6.484047 8.251117 2.521569 9.382313 0.000000 2.426390 8.066890 3.970342 8.459499 5.854477 5.535228 2.688744 7.713625 7.588938 6.992664 4.723161 4.993899 7.108674 6.016851 3.460424 5.214846 8.975084 7.809109 8.153951 6.025960 2.190850 5.293833 3.928959 5.923913 9.810980 7.788114 9.441899 6.945174 1.092863 6.048093 3.450708 6.604055 2.167869 6.643271 9.504499 8.659943 8.064977 5.589873 2.518027 5.138415 5.022231 6.222589 10.870442 8.623738 10.272438 7.230545 0.000000 8.036671 2.425612 8.411288 3.970155 5.527080 5.853996 7.677841 2.688501 6.959500 7.573638 4.994363 4.723155 5.989763 7.107021 5.215358 3.460494 7.757909 8.961853 5.984708 8.164178 5.303920 2.190836 5.905246 3.929230 7.724627 9.809135 6.885604 9.450418 6.043558 1.092863 6.575084 3.450836 6.619574 2.167976 8.607850 9.483534 5.555856 8.085297 5.167310 2.517892 6.198174 5.022510 8.551809 10.868452 7.164481 10.287413 6.459689 0.000000 3.975635 9.589505 2.429902 10.688608 4.913968 6.887617 2.693805 9.595674 7.208710 7.059315 4.706916 6.030599 6.293913 6.917807 3.459742 6.638900 8.536539 7.610716 6.950938 7.374345 3.928592 6.249187 2.187882 7.943278 9.041175 7.984638 8.328136 7.871688 3.450078 7.259074 1.092991 8.764881 2.171224 8.443587 9.308144 7.985247 6.527495 7.594722 5.023083 5.370159 2.546035 8.428640 10.117506 8.606604 8.960058 8.422811 4.333359 7.313543 0.000000 9.614032 3.975792 10.695362 2.430577 6.875775 4.912875 9.611356 2.694014 7.011072 7.181178 6.031951 4.706874 6.883289 6.290136 6.652121 3.459691 7.538597 8.510350 7.330036 6.968784 6.279375 3.928470 7.946571 2.187901 7.903636 9.033038 7.804575 8.340274 7.288834 3.450109 8.770880 1.092985 8.460355 2.171141 7.906958 9.269857 7.562675 6.566730 5.415350 5.022947 8.422389 2.546189 8.513241 10.108175 8.352337 8.984180 7.352866 4.333396 9.787980 0.000000 C26H16N4O4 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 0 432.30259999999964 AuxInfo=1/0/N:25,26,27,28,17,18,19,20,21,23,22,24,29,31,30,32,15,16,33,34,9,10,13,14,11,12,5,6,7,8,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.1,32.1,33.1,34.1/rA:50O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s5;s6s11;s5s9;s6s10;s11;s12;s9;s10;s13;s14;s15;s16;s15;s16;s17;s18;s19s25;s20s26;s21;s22;s23;s24;s7s29s31;s8s30s32;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1049612 0.1043272 0.0653847 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= 27966 NPrTT= 146832 LenC2= 22292 LenP2D= 67692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 4.35D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 347 347 347 348 348 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1517.45615899872 -1517.53732668782 -0.081167689099 -1491.48542597789 26.051900709924 -1515.29957418274 -23.814148204840 -1516.35134129658 -1.051767113841 -1517.96132626208 -1.609984965507 -1516.06309074613 1.898235515954 -1517.90418000339 -1.841089257265 -1518.04355198722 -0.139371983825 -1518.00148724317 0.042064744051 -1518.01497499909 -0.013487755926 -1518.14532739887 -0.130352399775 -1518.14971608805 -0.004388689176 -1518.15348125539 -0.003765167346 -1518.15461986073 -0.001138605335 -1518.15473100925 -0.000111148524 -1518.15481700839 -0.000085999145 -1518.15487867918 -0.000061670782 -1518.15491982106 -0.000041141884 -1518.15509438011 -0.000174559048 -1518.15512276196 -0.000028381851 -1518.15509697580 0.000025786160 -1518.15512295908 -0.000025983277 -1518.15512572086 -0.000002761784 -1518.15512581272 -0.000000091855 -1518.15512581573 -0.000000003010 -1518.15512581615 -0.000000000419 -1518.15512581635 -0.000000000203 -1518.15512581638 -0.000000000031 -1518.15512581647 -0.000000000093 -1518.15512582 30 1.510999886698e+03 -9.924278144933e+03 3.701218868452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 438874 IEndB= 438874 NGot= 939524096 MDV= 939240619 LenX= 939240619 LenY= 939101794 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= 939523220 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= 670000000 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= 2.97D-14 1.00D-09 XBig12= 1.75D+03 1.97D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 7.62D+02 4.10D+00. 150 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 3.60D+00 1.28D-01. 150 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 3.84D-03 4.30D-03. 135 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 9.88D-07 6.73D-05. 31 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 1.24D-10 7.29D-07. 3 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 2.72D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 769 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.586 12.671 398.036 -6.057 30.894 304.025 908.297 34.319 746.256 -4.952 34.108 781.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14981S 2018-02-22T13:02:34.000+01:00 -18.80979 -18.80974 -18.80967 -18.80959 -14.22033 -14.22027 -14.04023 -14.04022 -9.99763 -9.99750 -9.99122 -9.99116 -9.96603 -9.96598 -9.96425 -9.96421 -9.95303 -9.95294 -9.95165 -9.95159 -9.95158 -9.95152 -9.94580 -9.94573 -9.94190 -9.94174 -9.92708 -9.92702 -9.92621 -9.92618 -9.92615 -9.92611 -9.92415 -9.92402 -1.11891 -1.11884 -0.96375 -0.96369 -0.91559 -0.88233 -0.83432 -0.83227 -0.80806 -0.78716 -0.76581 -0.75949 -0.72630 -0.72292 -0.72212 -0.71431 -0.70008 -0.67836 -0.67159 -0.66061 -0.62259 -0.60089 -0.59757 -0.58465 -0.58407 -0.56479 -0.55653 -0.55240 -0.54832 -0.52119 -0.51282 -0.51065 -0.50086 -0.47914 -0.47817 -0.47801 -0.47744 -0.46505 -0.46273 -0.45506 -0.44181 -0.43930 -0.43719 -0.43247 -0.43240 -0.42841 -0.42817 -0.41709 -0.41697 -0.41063 -0.40098 -0.39407 -0.39072 -0.38133 -0.37821 -0.37573 -0.36052 -0.35335 -0.35234 -0.34441 -0.34291 -0.34087 -0.33346 -0.32760 -0.32735 -0.31321 -0.28911 -0.28110 -0.27921 -0.27866 -0.27073 -0.26836 -0.26593 -0.26583 -0.26096 -0.26074 -0.25679 -0.24757 -0.24751 -0.23630 -0.22742 -0.20555 -0.15484 -0.15421 -0.11663 -0.10699 -0.08143 -0.07689 -0.07116 -0.05637 -0.04981 -0.03920 -0.03257 -0.02015 0.04384 0.04543 0.06629 0.07196 0.07422 0.07677 0.08090 0.08299 0.08542 0.09565 0.10480 0.10803 0.11629 0.11971 0.12509 0.12735 0.12761 0.13027 0.13236 0.13599 0.13765 0.13789 0.14321 0.14381 0.14855 0.15100 0.16422 0.16971 0.17062 0.17912 0.18089 0.18374 0.18594 0.19156 0.19645 0.20158 0.21298 0.21551 0.21886 0.22468 0.22988 0.23439 0.24136 0.24674 0.25209 0.25309 0.25604 0.25988 0.26733 0.26938 0.27623 0.28776 0.28814 0.29374 0.29400 0.29703 0.30135 0.30369 0.30419 0.31071 0.31212 0.31269 0.31617 0.31761 0.32236 0.32996 0.33354 0.33610 0.33671 0.34154 0.34513 0.34726 0.34855 0.35271 0.35708 0.35921 0.36278 0.36765 0.36826 0.37332 0.37823 0.38077 0.38614 0.38827 0.39126 0.39528 0.40227 0.40534 0.40891 0.40911 0.40990 0.41514 0.42234 0.42397 0.42613 0.43260 0.43858 0.44687 0.45156 0.46110 0.46810 0.47519 0.47875 0.49017 0.49120 0.49608 0.49749 0.51206 0.51234 0.51298 0.52645 0.53009 0.54037 0.54319 0.54562 0.55720 0.55769 0.56140 0.57375 0.58216 0.58341 0.58716 0.58764 0.59680 0.60098 0.60677 0.61387 0.61655 0.62183 0.62796 0.63363 0.64528 0.64853 0.65634 0.66508 0.66755 0.67174 0.67580 0.68552 0.69126 0.70392 0.70606 0.71664 0.71691 0.72891 0.73010 0.74717 0.76329 0.78386 0.78483 0.80065 0.80381 0.81112 0.83513 0.84724 0.86859 0.87812 0.88104 0.88670 0.89103 0.90065 0.90533 0.90627 0.90802 0.91733 0.93034 0.93197 0.93928 0.95275 0.96067 0.97279 0.99032 1.00043 1.00810 1.02362 1.04146 1.05376 1.05383 1.08060 1.10145 1.10927 1.11055 1.12942 1.14015 1.15882 1.17496 1.17915 1.20724 1.20847 1.21825 1.22004 1.22521 1.25856 1.26355 1.29703 1.30932 1.36771 1.37636 1.38607 1.38750 1.44921 1.45561 1.47228 1.47353 1.53134 1.53513 1.53715 1.55072 1.73360 1.74181 22.22714 22.33375 22.36439 22.42210 22.51388 22.52905 22.52975 22.53444 22.54197 22.55772 22.56871 22.57399 22.58077 22.58748 22.64910 22.65047 22.66117 22.67208 22.68220 22.68677 22.69687 22.70266 22.74326 22.74701 22.76090 22.76807 31.33223 31.33445 31.55043 31.55189 41.43963 41.43979 41.54434 41.54743 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 O O N N N N C C 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 -0.202456 -0.202503 -0.201478 -0.201472 -0.024562 -0.025262 0.027582 0.027643 0.196567 0.196186 -0.129992 -0.130692 0.099399 0.098686 0.401883 0.402235 -0.375647 -0.375330 -0.360291 -0.360772 -0.323698 -0.322697 -0.375427 -0.374878 -0.252923 -0.252953 -0.221432 -0.221383 -0.384381 -0.384952 -0.361781 -0.361870 0.380033 0.379883 0.253890 0.253906 0.253626 0.253470 0.256652 0.256118 0.294333 0.294275 0.234778 0.234791 0.236092 0.235984 0.290045 0.290062 0.290389 0.290325 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 30 31 32 33 34 O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.202456 -0.202503 -0.201478 -0.201472 -0.024562 -0.025262 0.027582 0.027643 0.196567 0.196186 -0.129992 -0.130692 0.099399 0.098686 0.401883 0.402235 -0.121757 -0.121423 -0.106666 -0.107302 -0.067047 -0.066579 -0.081094 -0.080603 -0.018146 -0.018162 0.014660 0.014601 -0.094336 -0.094891 -0.071392 -0.071545 0.380033 0.379883 0.00000 -2.84139393e+00 -6.12751591e-01 1.11246320e-03 4.57586425e+02 1.26708283e+01 3.98036025e+02 -6.05688675e+00 3.08943318e+01 3.04025070e+02 -1.3118 -0.0006 0.0002 0.0007 2.3980 6.4033 16.2262 28.4459 29.4835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1973 28.4135 29.4230 33.2403 38.9522 64.8537 67.8317 70.7186 78.5812 88.7726 92.7936 111.5327 115.5281 161.4834 165.6196 182.9719 197.3854 241.3589 248.3971 259.6723 277.2667 306.2846 307.3041 331.8518 365.6525 367.6705 395.6704 407.2995 408.3471 434.9912 442.2211 461.8668 486.7920 505.2126 507.5342 508.5905 532.6205 549.9601 555.3391 574.8216 577.6208 598.7161 607.9407 622.1986 626.2260 630.6619 663.9605 667.1884 684.0503 691.4254 699.5351 716.2930 726.4258 749.6656 755.4462 763.4725 764.2068 774.8609 786.2601 789.8299 816.6858 838.9737 853.0203 856.6935 868.4891 877.7586 879.7823 885.2174 920.3334 949.9100 954.1427 986.5711 986.7871 990.4979 993.0366 993.5311 1001.4118 1003.5394 1015.8765 1016.4028 1026.6575 1039.9289 1047.6391 1091.5196 1091.9938 1094.9106 1108.7462 1110.2241 1116.5343 1171.3991 1172.6512 1176.2855 1178.6244 1179.4269 1202.6537 1214.1507 1218.0603 1235.7375 1249.3474 1281.9072 1283.9692 1292.2647 1296.1857 1297.1140 1355.4612 1356.7501 1363.5814 1364.4156 1401.5137 1402.8801 1414.2087 1415.4360 1422.1218 1429.2961 1455.4192 1477.1415 1478.5611 1483.3079 1560.2092 1565.4435 1570.0500 1571.7234 1591.0340 1591.3976 1603.2874 1604.7741 1611.0768 1612.3403 3132.4694 3133.6932 3141.5039 3142.6298 3152.0504 3152.6405 3155.7216 3156.1655 3166.1705 3166.2037 3170.8808 3171.2918 3184.6490 3184.8046 3187.3815 3187.5201 9.6330 6.9899 6.7412 6.9663 7.2323 6.5616 5.9351 5.6635 4.5216 7.4697 6.8983 4.2760 5.8984 7.5074 8.6861 8.5044 7.7824 7.7941 7.0868 6.4128 7.5235 4.7108 6.7310 5.6196 4.4582 6.2427 7.3769 2.9352 2.9097 5.2901 6.4345 3.8994 4.8350 6.0827 6.3696 5.4466 3.8280 5.0070 4.3436 5.1837 6.4710 6.4788 6.9151 6.8564 7.1077 7.1149 5.0984 4.6426 6.8277 6.9919 4.5759 6.4556 3.6586 4.6694 4.3706 2.7840 1.4646 1.6158 7.8699 8.9463 6.0683 5.5838 1.3220 1.2973 1.3984 1.4468 1.6269 1.6539 5.2907 1.4207 1.3835 1.3411 1.3277 6.3242 1.3775 1.3608 3.5951 2.9345 1.3624 1.3630 4.0576 2.3499 2.0614 3.2000 3.0403 2.2064 1.3732 1.3102 1.6175 1.3166 1.0777 1.3960 1.3740 1.7382 3.2069 5.7610 5.5590 1.9878 2.5352 1.8600 1.8783 3.0675 1.3220 1.3905 7.5821 9.3357 7.5291 7.9105 10.1826 10.5884 4.1754 4.1374 2.2796 2.2482 2.4225 2.6114 2.5098 2.9563 6.3348 7.8449 7.8608 9.5874 7.6692 7.8542 6.5815 6.5713 6.9789 7.3214 1.0859 1.0855 1.0893 1.0896 1.0901 1.0899 1.0945 1.0945 1.0892 1.0893 1.1010 1.1009 1.0950 1.0949 1.0966 1.0965 0.0015 0.0033 0.0034 0.0045 0.0065 0.0163 0.0161 0.0167 0.0165 0.0347 0.0350 0.0313 0.0464 0.1153 0.1404 0.1677 0.1786 0.2675 0.2576 0.2548 0.3408 0.2604 0.3745 0.3646 0.3512 0.4972 0.6804 0.2869 0.2859 0.5898 0.7414 0.4901 0.6750 0.9147 0.9667 0.8301 0.6398 0.8923 0.7892 1.0092 1.2721 1.3683 1.5058 1.5639 1.6423 1.6673 1.3242 1.2176 1.8823 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