Gaussian 09 GINC-KIMIK2031 CBGUSER 000290153 EM64L-G09RevD.01 12-Apr-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 352.25439999999975 0 1 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11657.inp" -scrdir="/scratch/" chk=000290153.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 000290153 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 26 26 26 27 27 27 28 28 28 10 43 21 26 22 27 25 28 6 7 8 9 10 11 13 12 14 15 16 29 30 17 31 18 32 19 33 20 34 23 35 24 36 21 37 22 38 21 39 22 40 25 41 25 42 44 45 46 47 48 49 50 51 52 1.44 0.9799 1.3775 1.4476 1.3781 1.4475 1.3782 1.4476 1.3504 1.4808 1.4826 1.4782 1.5098 1.4107 1.4019 1.4096 1.4017 1.4095 1.4014 1.1083 1.1058 1.388 1.0972 1.3886 1.0914 1.398 1.0913 1.3982 1.0915 1.3886 1.0901 1.3984 1.0908 1.4112 1.0876 1.4111 1.0874 1.3999 1.0838 1.3996 1.0839 1.4114 1.0874 1.3994 1.0843 1.0979 1.0937 1.0936 1.0936 1.0979 1.0937 1.0936 1.0979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 22 25 6 6 7 5 5 9 5 5 11 5 5 12 6 6 15 1 1 1 6 6 29 7 7 17 8 8 18 7 7 19 8 8 20 9 9 23 9 9 24 11 11 21 12 12 22 13 13 21 14 14 22 2 2 17 3 3 18 15 15 25 16 16 25 4 4 23 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 43 26 27 28 7 8 8 9 10 10 11 13 13 12 14 14 15 16 16 6 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20 25 41 41 25 42 42 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 109.847 117.9115 117.8735 117.8369 123.2085 122.5092 114.2822 122.8869 122.8289 114.2598 120.6206 119.805 119.5635 120.6846 119.7274 119.5844 120.1094 120.258 119.6285 110.3791 102.8618 108.4435 113.3083 112.2464 109.1089 120.5832 119.4521 119.959 120.6126 119.5439 119.843 120.922 119.6965 119.3815 120.8953 119.6595 119.4452 120.5977 119.69 119.7112 120.8447 119.6335 119.5198 118.7265 121.6859 119.5866 118.6817 121.7756 119.542 118.3863 119.8954 121.7181 118.4 119.8768 121.7229 112.6133 125.5704 121.8162 112.5843 125.5918 121.8239 118.6891 121.8515 119.4592 118.4502 119.871 121.6771 112.543 125.6688 121.7881 101.781 110.3413 110.3444 110.9772 111.0045 111.9534 110.3435 101.7879 110.3552 110.9978 111.9389 110.9808 110.3408 101.7674 110.3493 110.9916 111.9776 110.9714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 26 26 21 21 21 27 27 22 22 22 28 28 25 25 25 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 16 16 6 6 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 9 9 35 35 9 9 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 10 10 10 21 21 26 26 26 22 22 27 27 27 25 25 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 6 29 30 17 19 44 45 46 18 20 47 48 49 23 24 50 51 52 9 10 9 10 11 13 11 13 12 14 12 14 15 16 15 16 1 29 30 1 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 25 41 25 41 25 42 25 42 2 19 2 19 3 20 3 20 2 17 2 17 3 18 3 18 4 24 4 24 4 23 4 23 56.0354 177.2189 -67.306 179.6733 -0.3751 -179.864 -62.002 62.2413 -179.4704 0.4892 -62.3738 179.7359 61.8601 -178.7769 1.3403 -62.7229 179.4059 61.5544 177.7804 -0.321 -2.1402 179.7584 -53.5407 127.6618 126.3858 -52.4117 -54.7727 125.9291 125.3002 -53.9981 115.5973 -65.14 -66.1526 113.1101 88.3036 -26.4435 -150.5929 -89.9476 155.3052 31.1559 -178.7449 2.1259 0.0554 -179.0738 179.1858 -0.8082 0.3756 -179.6185 -179.2762 0.9891 0.0231 -179.7116 179.6931 -0.2151 0.3871 -179.5211 179.0072 -1.3771 -0.2601 179.3556 -178.7674 1.7572 0.4988 -178.9767 -0.287 -179.937 178.8378 -0.8122 -0.3301 179.9893 179.4037 -0.2768 -0.553 179.6137 179.4411 -0.3922 -0.4687 179.7172 179.4397 -0.3744 -0.0494 179.8311 -179.665 0.2155 -0.4155 -179.9467 179.0605 -0.4707 -179.9459 0.1004 -0.2884 179.7579 -179.7946 0.2441 -0.1067 179.9319 -179.6315 0.316 0.1987 -179.8539 -179.8037 0.1524 0.0068 179.9629 -179.7569 0.131 0.3597 -179.7524 179.9718 0.0992 -0.506 179.6215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 19122 LenP2D= 58254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.42D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00924 0.01033 0.01062 0.01063 0.01094 0.01184 0.01360 0.01562 0.01746 0.01796 0.01842 0.01962 0.01981 0.01988 0.01991 0.01999 0.02007 0.02013 0.02017 0.02043 0.02057 0.02060 0.02063 0.02084 0.02086 0.02091 0.02093 0.02094 0.02097 0.02098 0.02103 0.02104 0.02108 0.02132 0.02140 0.02148 0.02161 0.02254 0.02525 0.05133 0.06565 0.06649 0.09913 0.09921 0.09928 0.10595 0.10598 0.10602 0.11283 0.14442 0.15014 0.15760 0.15910 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16023 0.16036 0.16068 0.16206 0.16807 0.21450 0.21847 0.22003 0.22099 0.22363 0.22885 0.22961 0.23071 0.23724 0.23998 0.24141 0.24208 0.24972 0.24998 0.24998 0.25000 0.25044 0.25064 0.25375 0.25649 0.28287 0.30470 0.31488 0.32487 0.33056 0.33442 0.33822 0.33916 0.33920 0.33941 0.34055 0.34268 0.34378 0.34390 0.34396 0.34401 0.34405 0.34650 0.34666 0.34698 0.34769 0.34867 0.34985 0.35067 0.35115 0.35118 0.35488 0.35536 0.35570 0.35893 0.38563 0.38572 0.39694 0.40828 0.40961 0.41237 0.41462 0.41521 0.41768 0.44328 0.44484 0.44802 0.44850 0.44866 0.45075 0.45532 0.45646 0.45710 0.47036 0.47065 0.48346 0.49441 0.49525 0.50399 0.51406 0.52445 0.59925 RFO step: Lambda=-9.28612940D-08. 1 2 0.00099816 0.00000040 0.00000024 0.00000004 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 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.81296 1.87526 2.65235 2.76744 2.65356 2.76692 2.65205 2.76820 2.62499 2.82785 2.83486 2.82976 2.87251 2.69989 2.68539 2.69404 2.68200 2.69704 2.68649 2.07611 2.09587 2.65425 2.07131 2.65199 2.06853 2.66637 2.07053 2.66962 2.07057 2.65594 2.07136 2.66535 2.06926 2.67881 2.06782 2.68044 2.06782 2.67940 2.06779 2.67781 2.06801 2.67893 2.06803 2.67904 2.06755 2.07855 2.09295 2.09322 2.09317 2.07857 2.09311 2.09302 2.07845 2.09274 1.87857 2.05152 2.05075 2.05028 2.13591 2.12512 2.02204 2.15424 2.12936 1.99762 2.12424 2.10640 2.05187 2.11827 2.11293 2.05152 2.12647 2.10914 2.04612 1.96578 1.82267 1.89721 1.95557 1.92576 1.89264 2.11521 2.08396 2.08402 2.12008 2.07933 2.08374 2.12743 2.07858 2.07713 2.12618 2.07838 2.07861 2.12240 2.09133 2.06904 2.12879 2.07318 2.08122 2.09740 2.11432 2.07145 2.09358 2.11892 2.07067 2.08310 2.08437 2.11571 2.08313 2.08411 2.11594 2.01546 2.17651 2.09120 2.01343 2.17813 2.09159 2.09352 2.11883 2.07083 2.08551 2.08274 2.11493 2.01519 2.17815 2.08984 1.83490 1.94330 1.94425 1.91448 1.91406 1.91146 1.94378 1.83533 1.94371 1.91438 1.91094 1.91436 1.94348 1.83484 1.94262 1.91406 1.91229 1.91514 0.96642 3.09251 -1.17323 3.13293 -0.01490 -3.13016 -1.05822 1.08109 -3.13214 0.00030 -1.07368 3.13718 1.06491 -3.12618 0.02016 -1.08534 3.12635 1.05401 2.88499 -0.18550 -0.27391 2.93878 -0.74939 2.43251 2.40856 -0.69273 -0.76903 2.40603 2.35632 -0.75180 2.37939 -0.82168 -0.82843 2.25369 1.77447 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0.00019 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00008 -0.00002 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00025 -0.00010 -0.00008 -0.00008 0.00009 -0.00008 -0.00001 0.00001 0.00008 -0.00011 0.00003 0.00003 -0.00004 -0.00006 0.00009 -0.00002 -0.00002 0.00006 -0.00002 0.00010 0.00020 -0.00001 -0.00018 -0.00006 -0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00006 0.00004 -0.00010 0.00004 0.00003 -0.00007 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00004 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0.00004 0.00008 0.00010 -0.00003 -0.00006 0.00010 0.00007 -0.00037 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00012 -0.00006 0.00014 0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00002 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00020 -0.00008 -0.00005 -0.00006 0.00001 -0.00008 0.00008 0.00002 0.00006 -0.00010 0.00000 0.00008 -0.00006 -0.00005 0.00011 -0.00005 0.00003 0.00001 -0.00003 0.00013 0.00013 -0.00005 -0.00014 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00009 0.00005 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00004 -0.00045 -0.00046 -0.00047 0.00008 0.00018 -0.00025 -0.00023 -0.00026 0.00002 0.00013 -0.00001 -0.00003 -0.00003 0.00016 0.00015 -0.00013 -0.00014 -0.00015 -0.00040 0.00007 -0.00027 0.00020 -0.00002 -0.00056 -0.00014 -0.00068 -0.00073 -0.00102 -0.00060 -0.00090 0.00057 0.00083 0.00014 0.00040 0.00004 -0.00011 0.00005 0.00047 0.00031 0.00048 -0.00030 -0.00049 0.00022 0.00004 0.00030 0.00020 -0.00022 -0.00032 0.00002 -0.00030 0.00030 -0.00002 0.00001 -0.00003 -0.00028 -0.00031 0.00013 0.00008 -0.00012 -0.00017 -0.00017 -0.00023 0.00008 0.00002 -0.00012 -0.00009 0.00006 0.00010 -0.00017 -0.00024 0.00015 0.00008 0.00011 -0.00003 0.00021 0.00007 0.00012 -0.00004 0.00015 0.00000 0.00008 0.00002 0.00013 0.00007 0.00001 -0.00013 0.00007 -0.00007 0.00010 0.00000 0.00006 -0.00003 0.00010 0.00000 0.00017 0.00007 -0.00010 0.00000 0.00004 0.00015 -0.00009 0.00003 0.00007 0.00018 0.00001 0.00002 0.00006 0.00007 -0.00005 -0.00006 0.00009 0.00008 2.81259 1.87522 2.65236 2.76744 2.65358 2.76692 2.65203 2.76820 2.62501 2.82788 2.83498 2.82970 2.87265 2.69990 2.68544 2.69403 2.68203 2.69704 2.68647 2.07616 2.09585 2.65423 2.07128 2.65198 2.06848 2.66637 2.07048 2.66962 2.07053 2.65594 2.07132 2.66532 2.06925 2.67880 2.06781 2.68041 2.06780 2.67933 2.06777 2.67775 2.06799 2.67892 2.06802 2.67902 2.06755 2.07854 2.09292 2.09320 2.09314 2.07855 2.09308 2.09298 2.07843 2.09271 1.87877 2.05144 2.05069 2.05022 2.13592 2.12503 2.02212 2.15426 2.12942 1.99752 2.12424 2.10649 2.05180 2.11822 2.11304 2.05147 2.12651 2.10915 2.04609 1.96591 1.82280 1.89716 1.95543 1.92573 1.89260 2.11520 2.08396 2.08403 2.12009 2.07932 2.08374 2.12749 2.07860 2.07704 2.12623 2.07839 2.07854 2.12241 2.09137 2.06901 2.12881 2.07316 2.08121 2.09744 2.11431 2.07142 2.09359 2.11892 2.07066 2.08307 2.08438 2.11574 2.08310 2.08413 2.11596 2.01544 2.17653 2.09120 2.01341 2.17814 2.09160 2.09352 2.11879 2.07087 2.08550 2.08275 2.11493 2.01523 2.17811 2.08984 1.83488 1.94332 1.94424 1.91450 1.91408 1.91143 1.94379 1.83531 1.94371 1.91440 1.91091 1.91438 1.94349 1.83480 1.94261 1.91408 1.91228 1.91518 0.96597 3.09205 -1.17370 3.13301 -0.01472 -3.13041 -1.05845 1.08083 -3.13213 0.00043 -1.07369 3.13716 1.06488 -3.12603 0.02030 -1.08547 3.12622 1.05386 2.88459 -0.18544 -0.27418 2.93898 -0.74941 2.43195 2.40842 -0.69341 -0.76976 2.40501 2.35571 -0.75270 2.37996 -0.82085 -0.82828 2.25409 1.77452 -0.27459 -2.38513 -1.30148 2.93260 0.82206 -3.11585 0.02465 -0.01283 3.12767 3.12377 -0.02834 0.02034 -3.13178 -3.12544 0.00671 -0.01590 3.11626 3.13547 -0.01317 0.02583 -3.12281 3.10667 -0.06607 0.02226 3.13270 -3.10197 0.03927 -0.01695 3.12429 -0.00035 3.13654 -3.14084 -0.00395 -0.00333 3.13260 -3.13546 0.00047 -0.01445 3.12690 3.13766 -0.00418 -0.01631 3.12800 3.13233 -0.00655 -0.01272 3.12433 -3.12354 0.01350 0.00212 3.13987 -3.13912 -0.00137 -3.14072 0.00669 0.00547 -3.13031 -3.13673 0.01342 0.01037 -3.12266 -3.13467 0.00054 0.00718 -3.14080 -3.13598 -0.00380 0.00284 3.13502 -3.14007 -0.00296 0.00594 -3.14013 -3.13835 0.00816 0.00716 -3.12951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.004525 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337795e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 26 26 26 27 27 27 28 28 28 10 43 21 26 22 27 25 28 6 7 8 9 10 11 13 12 14 15 16 29 30 17 31 18 32 19 33 20 34 23 35 24 36 21 37 22 38 21 39 22 40 25 41 25 42 44 45 46 47 48 49 50 51 52 1.4886 0.9923 1.4036 1.4645 1.4042 1.4642 1.4034 1.4649 1.3891 1.4964 1.5001 1.4974 1.5201 1.4287 1.421 1.4256 1.4193 1.4272 1.4216 1.0986 1.1091 1.4046 1.0961 1.4034 1.0946 1.411 1.0957 1.4127 1.0957 1.4055 1.0961 1.4104 1.095 1.4176 1.0942 1.4184 1.0942 1.4179 1.0942 1.417 1.0943 1.4176 1.0944 1.4177 1.0941 1.0999 1.1075 1.1077 1.1077 1.0999 1.1076 1.1076 1.0999 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 21 22 25 6 6 7 5 5 9 5 5 11 5 5 12 6 6 15 1 1 1 6 6 29 7 7 17 8 8 18 7 7 19 8 8 20 9 9 23 9 9 24 11 11 21 12 12 22 13 13 21 14 14 22 2 2 17 3 3 18 15 15 25 16 16 25 4 4 23 2 2 2 44 44 45 3 3 3 47 47 48 4 4 4 50 50 51 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 43 26 27 28 7 8 8 9 10 10 11 13 13 12 14 14 15 16 16 6 29 30 29 30 30 17 31 31 18 32 32 19 33 33 20 34 34 23 35 35 24 36 36 21 37 37 22 38 38 21 39 39 22 40 40 17 19 19 18 20 20 25 41 41 25 42 42 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 107.6342 117.5433 117.4991 117.4724 122.3788 121.7601 115.8543 123.4289 122.0035 114.455 121.7102 120.6881 117.5633 121.3679 121.0621 117.5436 121.838 120.8448 117.234 112.6309 104.4316 108.7018 112.0457 110.3381 108.4403 121.1925 119.4019 119.4056 121.4716 119.1367 119.3896 121.8927 119.0936 119.011 121.8211 119.0822 119.0955 121.6047 119.8246 118.5473 121.9704 118.7845 119.2451 120.1724 121.1414 118.6856 119.9532 121.4053 118.6408 119.353 119.4258 121.2211 119.3547 119.4105 121.2346 115.4775 124.7048 119.8167 115.3611 124.7976 119.8392 119.9497 121.4003 118.6496 119.4907 119.3324 121.1766 115.462 124.7987 119.7388 105.1323 111.3429 111.3971 109.6918 109.6674 109.5187 111.3704 105.1567 111.3664 109.6856 109.4887 109.685 111.3532 105.1284 111.3041 109.6675 109.5664 109.7296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 26 26 21 21 21 27 27 22 22 22 28 28 25 25 25 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 16 16 6 6 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 9 9 35 35 9 9 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 10 10 10 21 21 26 26 26 22 22 27 27 27 25 25 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 6 29 30 17 19 44 45 46 18 20 47 48 49 23 24 50 51 52 9 10 9 10 11 13 11 13 12 14 12 14 15 16 15 16 1 29 30 1 29 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 25 41 25 41 25 42 25 42 2 19 2 19 3 20 3 20 2 17 2 17 3 18 3 18 4 24 4 24 4 23 4 55.372 177.1879 -67.221 179.5036 -0.8537 -179.3452 -60.6315 61.9419 -179.4586 0.0171 -61.5174 179.7473 61.015 -179.1172 1.1548 -62.1855 179.1267 60.3904 165.2978 -10.6286 -15.694 168.3796 -42.937 139.3723 138.0001 -39.6906 -44.0622 137.8556 135.0071 -43.0752 136.3292 -47.0787 -47.4653 129.1268 101.6697 -15.7262 -136.661 -74.5961 168.0081 47.0733 -178.5076 1.4401 -0.7478 179.2 178.9618 -1.6353 1.1779 -179.4193 -179.0754 0.4019 -0.9281 178.5492 179.6488 -0.7526 1.4956 -178.9059 177.992 -3.7901 1.2825 179.5004 -177.7197 2.2634 -0.9756 179.0075 -0.0129 179.7155 -179.9606 -0.2322 -0.1812 179.4984 -179.6572 0.0224 -0.834 179.1601 179.7627 -0.2433 -0.9411 179.2233 179.4604 -0.3752 -0.7331 179.0096 -178.9731 0.7696 0.1209 179.9084 -179.8622 -0.0746 -179.9555 0.3831 0.3095 -179.3519 -179.7271 0.7693 0.5845 -178.9191 -179.5974 0.0308 0.4087 -179.9631 -179.6733 -0.2195 0.1591 179.613 -179.9133 -0.1705 0.337 -179.9203 -179.8116 0.4712 0.4049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277874 0.1061443 0.0782414 -9.95538 -9.95255 -9.94651 -9.94605 -9.94341 -9.93021 -9.90085 -9.90039 -9.90036 -9.90005 -9.89922 -9.89808 -9.89738 -9.89692 -9.89633 -9.89562 -9.89525 -9.89439 -9.89429 -9.89423 -9.89146 -9.88706 -9.88625 -0.97815 -0.97682 -0.97425 -0.92791 -0.79217 -0.77971 -0.77200 -0.73696 -0.69942 -0.68563 -0.68347 -0.67818 -0.67591 -0.66456 -0.64512 -0.62876 -0.62063 -0.59336 -0.55602 -0.55117 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.3480 3.3354 0.9861 3.7302 -140.3303 -157.8523 -154.6002 10.6114 -19.4573 6.9641 10.5973 -6.9247 -3.6725 10.6114 -19.4573 6.9641 32.0531 161.0002 -6.2419 -15.6851 62.2439 -1.3280 -6.7954 8.1668 30.1461 -0.6551 -9610.6633 -4821.4475 -859.5329 115.5833 -734.8722 -439.0399 196.5455 -40.0086 -48.9888 -2859.1453 -2029.6282 -959.7974 -126.4305 -120.3554 -90.3793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2135988 0.1044293 0.0747502 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 18947 LenP2D= 57577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.77198355154 -1227.90336550999 -0.131381958442 -1228.10742921714 -0.204063707155 -1227.67125622109 0.436172996048 -1228.12105871488 -0.449802493785 -1228.16894028879 -0.047881573909 -1228.16923891983 -0.000298631042 -1228.16927835251 -0.000039432678 -1228.16928202622 -0.000003673711 -1228.16938962558 -0.000107599364 -1228.16940457646 -0.000014950880 -1228.16940247986 0.000002096604 -1228.16940499407 -0.000002514212 -1228.16940501219 -0.000000018124 -1228.16940501351 -0.000000001316 -1228.16940501358 -0.000000000072 -1228.16940501364 -0.000000000059 -1228.16940501 17 1.223509925365e+03 -7.843517241727e+03 2.902399662396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.30338140e-01 1.31224095e+00 3.87957119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010766869 -0.012661453 0.024248243 0.011220201 -0.002231970 0.004863798 -0.007502682 0.008629508 -0.004544537 -0.009995247 -0.002786113 -0.005250422 0.010700979 0.015212204 0.001841811 -0.005184383 -0.017680730 -0.009827296 -0.008538262 -0.004871995 0.001414774 0.000684576 -0.008280865 -0.002105118 0.007367907 0.003129631 0.003432851 0.009956700 0.000630251 -0.016535950 -0.004677158 -0.007825119 0.009086209 -0.002540856 -0.004460730 -0.005995039 -0.002571053 0.006059581 -0.004265861 0.005731814 -0.000556159 0.003953677 0.003050902 -0.005239552 -0.004165904 0.001367987 0.001719226 0.005510812 -0.000518402 0.001140333 -0.001681634 0.001250907 -0.001670712 0.000459971 0.001509961 0.002551843 -0.003426059 0.000634188 0.002914927 0.003751774 0.001660690 -0.008640806 0.010933437 -0.007077433 -0.001635651 -0.010910360 0.001594682 0.000278629 0.000117711 -0.003457953 0.001684249 0.003877039 -0.001358909 -0.004795681 -0.011274414 0.007082186 -0.006661670 0.009512887 -0.008692206 0.003614989 -0.009849181 -0.006774746 -0.004854093 -0.010747554 -0.005097235 0.002022174 -0.002328095 -0.001829035 0.001840233 -0.005033053 0.000494168 0.000933825 -0.001738275 0.000207304 -0.001348205 -0.001456513 -0.002000721 0.001399238 -0.001589833 0.002114419 -0.001217065 0.001392724 0.002680253 -0.001042737 -0.003076625 0.002188766 0.001246019 0.001950987 0.003345698 -0.001065749 0.002145567 -0.002569312 0.002682622 -0.002213809 0.003925196 0.003842196 -0.004417319 0.000855157 0.004890198 0.005007559 -0.003398715 -0.001031191 -0.002514238 -0.004104204 0.001747417 0.005014811 -0.009293952 -0.000814125 0.004026755 0.004675394 0.004660867 -0.005076311 0.001272731 0.000700038 -0.009300611 0.000232218 0.009090455 -0.002795531 -0.000686346 0.000400410 0.009490247 0.001110988 0.005788656 0.005858857 0.007327738 0.004495895 0.003771105 -0.000914518 -0.001957577 0.009278685 -0.004961322 0.002337293 0.006247516 -0.001265927 0.007687042 0.004929734 0.024248243 0.005918265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.18912754020 -1228.18914535230 -0.000017812099 -1228.18914518390 0.000000168398 -1228.18914546110 -0.000000277198 -1228.18914547159 -0.000000010489 -1228.18914547796 -0.000000006374 -1228.18914547818 -0.000000000217 -1228.18914547818 0.000000000001 -1228.18914547821 -0.000000000034 -1228.18914548 9 1.222068338002e+03 -7.766440178837e+03 2.864560755140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793145 -18.792805 -18.790468 -18.747866 -9.964167 -9.963127 -9.960769 -9.952092 -9.951554 -9.949699 -9.933265 -9.912390 -9.910690 -9.907460 -9.906290 -9.906224 -9.905349 -9.905294 -9.905182 -9.905054 -9.903672 -9.902923 -9.902915 -9.901943 -9.901707 -9.899465 -9.895866 -9.895455 -0.968297 -0.967867 -0.965610 -0.910037 -0.787038 -0.775330 -0.768900 -0.733349 -0.696929 -0.682709 -0.679596 -0.676249 -0.673918 -0.661935 -0.644004 -0.629928 -0.622922 -0.594737 -0.553503 -0.551981 -0.547139 -0.546212 -0.528190 -0.519430 -0.492004 -0.480539 -0.477029 -0.469768 -0.446867 -0.441268 -0.428847 -0.421621 -0.417915 -0.413365 -0.413126 -0.412150 -0.410936 -0.399711 -0.396479 -0.392780 -0.385446 -0.376405 -0.373540 -0.371976 -0.370965 -0.366493 -0.364036 -0.362240 -0.344563 -0.336185 -0.334071 -0.331466 -0.326032 -0.314307 -0.311075 -0.306448 -0.300152 -0.282099 -0.279244 -0.278171 -0.277932 -0.276031 -0.274932 -0.269331 -0.231522 -0.228410 -0.224226 -0.220707 -0.209092 -0.198645 -0.192529 -0.164693 -0.066788 -0.043170 -0.036004 -0.027849 -0.026547 -0.016866 0.022524 0.042965 0.043581 0.046075 0.062094 0.088205 0.089041 0.090296 0.093565 0.096197 0.100221 0.101875 0.105145 0.113218 0.118068 0.139437 0.141470 0.144027 0.148236 0.150419 0.153635 0.157375 0.159493 0.162831 0.164142 0.166407 0.166776 0.167504 0.169274 0.170686 0.181449 0.186881 0.188378 0.189747 0.196694 0.198975 0.202508 0.210459 0.211512 0.217234 0.220199 0.227104 0.229776 0.231204 0.232662 0.247684 0.255582 0.271908 0.274446 0.278352 0.286576 0.288056 0.289561 0.293980 0.295664 0.297160 0.298648 0.300413 0.301889 0.305146 0.311047 0.321197 0.325751 0.330596 0.332035 0.338410 0.339835 0.349465 0.350698 0.360896 0.363051 0.366392 0.368097 0.375982 0.379406 0.383018 0.387662 0.391112 0.396471 0.401174 0.401893 0.409579 0.411063 0.419103 0.419672 0.426244 0.431038 0.434231 0.438665 0.441097 0.446665 0.450465 0.452269 0.455275 0.462149 0.464708 0.468406 0.485756 0.492714 0.498834 0.506478 0.518766 0.526499 0.536564 0.548950 0.565615 0.573522 0.581146 0.584449 0.593489 0.599811 0.607909 0.616563 0.622225 0.626670 0.630753 0.635639 0.645049 0.651482 0.658299 0.668738 0.680336 0.684517 0.689769 0.716675 0.736819 0.740024 0.747489 0.754559 0.778534 0.782450 0.786301 0.791348 0.794671 0.807740 0.817913 0.825027 0.860728 0.864203 0.865342 0.887903 0.895817 0.898398 0.910189 0.919823 0.921948 0.941927 0.945798 0.965517 0.967178 0.980795 1.000668 1.005639 1.009724 1.021364 1.025913 1.031296 1.042975 1.044223 1.050759 1.052214 1.062495 1.068758 1.078134 1.079405 1.082698 1.094739 1.108529 1.116616 1.128827 1.153872 1.159699 1.163443 1.188618 1.201998 1.206398 1.230623 1.234606 1.255924 1.275773 1.283390 1.306351 1.319982 1.337878 1.384592 1.424882 1.434989 1.489869 1.509905 1.514959 1.701784 1.789747 1.792953 1.804923 22.267225 22.390863 22.412790 22.509819 22.511583 22.513026 22.519521 22.564247 22.576141 22.583067 22.583353 22.595552 22.611091 22.616219 22.664414 22.682463 22.693393 22.719764 22.730595 22.740066 22.787868 22.793634 22.798052 22.811411 41.504616 41.559974 41.560469 41.563494 29.116482 29.116471 29.116469 29.118971 15.956983 15.956992 15.956961 15.958343 15.958336 15.958340 15.958036 15.954195 15.954214 15.953600 15.954255 15.954644 15.954060 15.954434 15.953819 15.954116 15.954093 15.954294 15.954411 15.954151 15.954094 15.954251 15.953844 15.954193 2.540835 2.540830 2.541242 2.531377 1.498942 1.531312 1.543366 1.607689 1.661517 1.651580 1.611323 1.616669 1.613804 1.682676 1.616520 1.649235 1.708068 1.689197 1.556417 1.456091 1.485627 1.545587 1.623705 1.580779 1.215329 1.307179 1.400015 1.710476 1.384427 1.523638 1.347555 1.426906 1.508502 1.161072 1.167476 1.417633 1.169856 1.243278 1.272910 1.220727 1.275246 1.276412 1.244343 1.304499 1.273440 1.366467 1.500970 1.319704 1.462653 1.158677 1.110901 1.140070 1.539341 1.508411 1.519811 1.645467 1.651029 1.745357 1.901221 1.636220 1.743211 1.850652 1.744299 1.840371 1.472360 1.245238 1.167471 1.185300 2.220029 1.708817 1.699286 1.622478 1.599263 1.330519 1.389258 1.555081 1.486935 1.644078 1.747234 1.878736 1.889038 1.892135 1.441327 1.254301 1.203420 1.170899 1.271423 1.282490 1.687174 1.524139 1.594608 1.449894 1.520554 1.228589 1.331020 1.325765 1.349880 1.461511 1.493105 1.364878 1.386812 1.618932 1.515767 1.326206 1.254220 1.203518 1.194079 1.531847 1.712750 1.526190 1.525426 1.543438 1.371166 1.627702 1.381297 1.575328 1.144809 1.096879 1.349987 1.617823 1.124107 1.148125 1.118576 1.686884 1.486701 1.359726 1.462063 1.786337 1.504736 1.839521 1.654819 1.802655 1.818704 1.893632 1.922314 1.852184 1.491791 1.590141 1.402003 1.554906 1.571176 1.467733 1.593358 1.878936 1.461997 1.550516 1.995678 1.459744 1.580302 1.791278 1.705299 1.640616 1.749874 1.780062 1.807931 1.750765 1.982953 1.939518 1.692816 1.720577 1.594118 1.992357 1.836134 2.211575 1.948366 1.627246 2.080996 1.984345 2.112967 1.965965 2.175008 2.017675 1.729565 1.853728 2.111179 1.924181 2.070398 1.785568 2.098397 2.024196 1.878486 2.141648 2.208846 2.925121 1.904237 2.415645 2.101220 2.131408 2.209307 2.298697 2.498357 2.634958 2.221872 2.805234 2.590400 2.705291 2.683963 2.275110 2.016014 2.497928 2.350865 2.279234 2.096262 2.467492 2.403321 2.410972 2.537088 2.614798 2.680897 2.438926 2.689152 2.513574 2.421648 2.512542 2.462839 2.852426 2.719551 2.801906 2.832244 2.566925 2.724750 2.836145 2.745917 2.741229 2.829433 2.656744 2.731363 2.702642 2.871863 2.850909 2.882453 2.825837 2.807854 2.820852 2.869847 2.545503 2.873468 2.509150 2.664409 2.942467 2.763404 2.938305 2.755478 2.788377 2.925648 2.907793 2.968088 2.810618 2.847437 2.821905 2.806873 3.044891 2.779331 2.954998 2.687949 2.720656 2.870150 2.947668 2.851100 2.885469 2.794499 2.881485 2.808555 2.872997 2.831913 3.006176 2.999279 2.978245 4.788809 5.368223 5.379573 5.358515 57.410207 57.406762 57.405957 57.394676 57.391011 57.391869 57.408205 57.404974 57.408163 57.406770 57.406013 57.405125 57.401226 57.389095 57.401597 57.400506 57.399732 57.397791 57.401210 57.400845 57.381806 57.382705 57.384299 57.401183 105.849918 105.841487 105.841276 105.841176 1.222068338002D+03 PT8962.300S 2018-04-12T16:27:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13231 0.85950 0.94509 0.89633 1.11532 1.32377 1.01633 0.34894 0.52669 0.26619 1.13229 0.85938 0.94370 0.89161 1.00788 1.23331 1.20946 0.19166 0.40233 0.38647 1.13228 0.85938 0.94357 0.89170 1.24298 1.02378 1.18390 0.42857 0.19457 0.35850 1.13229 0.85938 0.94360 0.89198 0.99718 1.28635 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0.19924 1.17431 0.81404 0.74763 0.55059 0.93559 0.83718 0.87134 0.08517 0.19789 0.18069 1.17431 0.81405 0.74776 0.54808 0.85528 0.90389 0.88486 0.22325 0.07344 0.15851 1.17426 0.81408 0.74434 0.51747 0.92831 0.85686 0.87750 0.06219 0.23198 0.16743 1.17427 0.81408 0.74418 0.51843 0.85321 0.91756 0.89149 0.17722 0.12704 0.15905 1.17444 0.81398 0.77799 0.30664 0.76734 0.87367 0.90680 -0.04311 0.08562 0.01757 1.17444 0.81398 0.77745 0.30838 0.83202 0.78951 0.92695 0.10552 -0.02718 -0.01806 1.17432 0.81405 0.74898 0.54312 0.93126 0.80479 0.90500 0.06960 0.23410 0.15042 1.17427 0.81407 0.74451 0.52025 0.93140 0.82494 0.90469 0.07001 0.25992 0.13439 1.17443 0.81399 0.77763 0.30506 0.76920 0.83386 0.94612 -0.04849 0.15989 -0.05328 1.17432 0.81428 0.75146 0.67913 0.87613 0.89369 0.88321 0.17478 0.14738 0.14697 1.17432 0.81428 0.75146 0.67921 0.97489 0.82762 0.85044 0.20031 0.13895 0.12959 1.17432 0.81428 0.75148 0.67998 0.86210 0.95392 0.83693 0.16653 0.17693 0.12456 0.51294 0.24816 0.51934 0.25419 0.50881 0.19362 0.51833 0.22315 0.51805 0.23401 0.51768 0.23242 0.51935 0.23075 0.51791 0.22829 0.51468 0.22759 0.51485 0.22923 0.52004 0.23619 0.51994 0.23587 0.51465 0.22903 0.51965 0.23545 0.49302 0.16312 0.51443 0.24222 0.51719 0.26061 0.51732 0.26127 0.51736 0.26166 0.51444 0.24210 0.51712 0.26016 0.51734 0.26128 0.51432 0.24179 0.51687 0.25871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H H H -0.430495 -0.258089 -0.259231 -0.260412 0.117485 0.073985 0.296727 0.312850 0.329237 -0.531137 -0.389789 -0.374555 -0.408698 -0.411025 -0.391158 -0.400458 -0.394443 -0.383428 -0.374434 -0.376531 0.319063 0.317017 -0.375650 -0.378442 0.321602 -0.541345 -0.541082 -0.541033 0.238906 0.226472 0.297565 0.258516 0.247936 0.249896 0.249894 0.253802 0.257728 0.255913 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180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 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-0.03195 0.12292 -0.02470 1.17435 0.81432 0.74831 0.68620 0.87484 0.84058 0.91967 0.17695 0.13051 0.17208 1.17435 0.81432 0.74829 0.68616 0.96258 0.82061 0.85190 0.20276 0.13915 0.13753 1.17435 0.81432 0.74834 0.68715 0.89428 0.92527 0.81549 0.18834 0.17271 0.11798 0.51601 0.22696 0.51737 0.27417 0.50967 0.18875 0.51591 0.22663 0.51541 0.23046 0.51524 0.22831 0.51707 0.24917 0.51556 0.22913 0.51169 0.23621 0.51186 0.23851 0.51595 0.24587 0.51581 0.24580 0.51175 0.23937 0.51563 0.24455 0.48720 0.16847 0.51310 0.24187 0.51171 0.26697 0.51184 0.26843 0.51180 0.26821 0.51312 0.24192 0.51174 0.26741 0.51181 0.26786 0.51305 0.24171 0.51154 0.26489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H H H -0.442934 -0.263481 -0.264915 -0.265202 0.153299 0.080050 0.252529 0.277675 0.335796 -0.533338 -0.383108 -0.374308 -0.399811 -0.405420 -0.387313 -0.389915 -0.379418 -0.362099 -0.365539 -0.366458 0.311704 0.307332 -0.369831 -0.359668 0.311497 -0.537804 -0.537640 -0.538217 0.257022 0.208454 0.301583 0.257467 0.254123 0.256458 0.233760 0.255306 0.252102 0.249636 0.238182 0.238387 0.248880 0.239821 0.344335 0.245030 0.221319 0.219736 0.219993 0.244961 0.220849 0.220328 0.245235 0.223571 0.00000 -3.66753980e-01 1.71311564e+00 4.99975089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9322 4.3543 1.2708 4.6308 -140.1061 -157.5392 -157.8835 13.4436 -16.8041 8.5291 11.7369 -5.6963 -6.0406 13.4436 -16.8041 8.5291 68.7274 197.3262 -0.7560 -7.4332 91.2969 29.4809 -19.5179 5.1470 31.9650 -3.2357 -9832.2915 -5251.5217 -795.6479 133.5827 -733.6791 -474.5603 229.9047 -85.9974 -17.0636 -3011.7412 -2059.0008 -1026.7467 -102.5091 -94.6562 -98.6903 0 -1228.1891455 4.097E-9 2.169E-5 8.7260646,-4.2350425,-4.4910221,9.9949622,-12.493464,6.3411963 C01 [X(C24H24O4)] -0.366754 1.7131156 0.4999751 @ -0.000046321 0.000045777 -0.000097382 0.000026904 -0.000011512 -0.000001286 -0.000017153 0.000020404 -0.000002232 -0.000009704 -0.000001677 0.000009923 0.000040187 -0.000005726 -0.000011058 -0.000025529 0.000051259 -0.000033786 -0.000051258 -0.000007630 0.000051901 -0.000008670 -0.000001809 -0.000031041 0.000026130 -0.000034280 0.000037669 -0.000020805 -0.000106154 0.000086577 0.000006239 -0.000022874 -0.000023124 -0.000014261 -0.000023321 0.000017873 0.000036269 0.000002548 -0.000016341 -0.000023176 0.000023498 0.000012507 0.000009487 -0.000008912 -0.000012281 -0.000004114 0.000003215 -0.000017692 0.000009642 0.000015189 -0.000008288 -0.000006420 0.000018947 0.000006702 0.000019404 0.000004639 0.000001031 0.000004421 0.000024149 -0.000002822 -0.000048381 0.000017549 -0.000014140 0.000038865 -0.000045338 0.000007804 -0.000020874 -0.000003122 0.000004807 -0.000011723 0.000006706 -0.000007475 0.000030488 0.000010128 0.000006683 0.000003703 0.000005930 -0.000005652 0.000001529 0.000006232 0.000004174 -0.000003583 0.000009962 0.000012299 0.000015892 0.000014687 -0.000011370 0.000008166 -0.000000816 0.000021566 0.000005960 0.000017493 0.000009205 0.000008845 0.000022504 0.000008417 0.000017391 -0.000015609 0.000004514 -0.000019508 0.000004940 -0.000005490 -0.000011749 0.000008560 0.000011058 0.000001333 -0.000004975 -0.000003792 -0.000004100 0.000002822 -0.000002986 0.000009486 -0.000003122 0.000001297 -0.000011441 -0.000010698 0.000003647 -0.000004179 -0.000011753 -0.000008662 0.000011210 0.000003095 0.000005793 0.000005163 -0.000005769 -0.000000719 0.000027644 -0.000000408 0.000012689 -0.000005292 -0.000000389 -0.000003331 0.000001493 0.000002822 0.000010258 0.000001259 -0.000012183 -0.000009786 0.000006859 0.000006546 -0.000013515 0.000004487 -0.000003917 -0.000001329 -0.000011815 -0.000003384 0.000001054 -0.000005420 0.000008261 -0.000010260 0.000005377 0.000000757 0.000003040 0.000001641 -0.000013243 0.000003352 352.25439999999975 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000290153 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.25439999999975 0 1 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30777.inp" -scrdir="/scratch/" chk=000290153-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 000290153 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000060 0.092524 0.023986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.6219564951 328 768 328 100 100 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 52 52 52 1.00e+00 60 F C24H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.25439999999975 AuxInfo=1/0/N:28,26,27,15,16,11,13,12,14,23,24,17,19,18,20,10,9,7,8,25,21,22,6,5,1,4,2,3/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52OOOOC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s6;s7;s8;s7;s8;s9;s9;s11;s12;s13;s14;s2s17s19;s3s18s20;s15;s16;s4s23s24;s2;s3;s4;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2135988 0.1044293 0.0747502 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= 23436 NPrTT= 119976 LenC2= 18947 LenP2D= 57577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1227.82374170533 -1227.95631276054 -0.132571055205 -1228.13553637666 -0.179223616128 -1228.15162289330 -0.016086516636 -1228.18409106487 -0.032468171572 -1228.18895773426 -0.004866669389 -1228.18907311265 -0.000115378386 -1228.18909686427 -0.000023751625 -1228.18910307612 -0.000006211847 -1228.18912914793 -0.000026071812 -1228.18914919221 -0.000020044283 -1228.18914655858 0.000002633637 -1228.18914956824 -0.000003009659 -1228.18914964991 -0.000000081675 -1228.18914965160 -0.000000001687 -1228.18914965161 -0.000000000007 -1228.18914965159 0.000000000018 -1228.18914965 17 1.222068293226e+03 -7.766440086226e+03 2.864560686853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 680000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.07D+03 2.10D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.48D+02 3.10D+00. 156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D+00 8.55D-02. 156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 7.30D-04 1.77D-03. 108 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.00D-07 1.84D-05. 15 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 9.76D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 4.09D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 750 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.311 -10.295 305.146 10.128 -8.380 191.837 753.391 -31.362 566.270 57.956 -20.565 395.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10213.200S 2018-04-12T17:09:56.000+02:00 -18.79315 -18.79280 -18.79046 -18.74787 -9.96418 -9.96313 -9.96078 -9.95209 -9.95156 -9.94969 -9.93327 -9.91239 -9.91069 -9.90746 -9.90630 -9.90622 -9.90535 -9.90530 -9.90519 -9.90505 -9.90367 -9.90294 -9.90292 -9.90194 -9.90168 -9.89945 -9.89587 -9.89546 -0.96830 -0.96786 -0.96561 -0.91004 -0.78704 -0.77534 -0.76890 -0.73335 -0.69693 -0.68271 -0.67960 -0.67625 -0.67392 -0.66194 -0.64400 -0.62993 -0.62292 -0.59474 -0.55350 -0.55198 -0.54714 -0.54621 -0.52819 -0.51943 -0.49201 -0.48054 -0.47703 -0.46977 -0.44687 -0.44127 -0.42885 -0.42162 -0.41792 -0.41336 -0.41313 -0.41215 -0.41093 -0.39971 -0.39648 -0.39278 -0.38545 -0.37640 -0.37354 -0.37197 -0.37096 -0.36649 -0.36403 -0.36224 -0.34456 -0.33618 -0.33407 -0.33147 -0.32603 -0.31431 -0.31108 -0.30645 -0.30015 -0.28210 -0.27924 -0.27817 -0.27793 -0.27603 -0.27493 -0.26933 -0.23152 -0.22840 -0.22423 -0.22070 -0.20909 -0.19865 -0.19253 -0.16470 -0.06679 -0.04317 -0.03601 -0.02785 -0.02655 -0.01687 0.02252 0.04296 0.04358 0.04608 0.06209 0.08820 0.08904 0.09030 0.09356 0.09621 0.10022 0.10187 0.10514 0.11321 0.11807 0.13945 0.14147 0.14403 0.14825 0.15043 0.15364 0.15739 0.15950 0.16283 0.16415 0.16641 0.16678 0.16751 0.16927 0.17069 0.18145 0.18688 0.18838 0.18975 0.19674 0.19898 0.20257 0.21048 0.21152 0.21727 0.22021 0.22710 0.22977 0.23120 0.23268 0.24771 0.25561 0.27197 0.27449 0.27838 0.28659 0.28807 0.28957 0.29399 0.29567 0.29716 0.29865 0.30042 0.30191 0.30514 0.31103 0.32121 0.32575 0.33061 0.33205 0.33843 0.33983 0.34948 0.35069 0.36090 0.36304 0.36640 0.36809 0.37597 0.37940 0.38300 0.38766 0.39110 0.39646 0.40118 0.40189 0.40959 0.41106 0.41910 0.41968 0.42626 0.43104 0.43423 0.43866 0.44111 0.44665 0.45047 0.45226 0.45528 0.46216 0.46473 0.46838 0.48577 0.49271 0.49885 0.50650 0.51874 0.52649 0.53656 0.54896 0.56560 0.57352 0.58118 0.58444 0.59351 0.59982 0.60791 0.61661 0.62224 0.62673 0.63075 0.63564 0.64505 0.65149 0.65831 0.66875 0.68035 0.68454 0.68977 0.71667 0.73683 0.74003 0.74749 0.75455 0.77853 0.78244 0.78630 0.79135 0.79466 0.80775 0.81791 0.82501 0.86072 0.86419 0.86534 0.88789 0.89581 0.89839 0.91018 0.91983 0.92192 0.94193 0.94581 0.96550 0.96717 0.98079 1.00067 1.00564 1.00973 1.02135 1.02591 1.03129 1.04298 1.04423 1.05076 1.05222 1.06252 1.06878 1.07818 1.07941 1.08272 1.09474 1.10853 1.11662 1.12883 1.15388 1.15972 1.16346 1.18863 1.20204 1.20636 1.23064 1.23462 1.25597 1.27578 1.28343 1.30637 1.31999 1.33788 1.38463 1.42493 1.43499 1.48989 1.50991 1.51497 1.70179 1.78974 1.79295 1.80492 22.26722 22.39086 22.41279 22.50982 22.51158 22.51303 22.51952 22.56424 22.57614 22.58307 22.58335 22.59556 22.61109 22.61622 22.66441 22.68246 22.69339 22.71976 22.73060 22.74007 22.78787 22.79364 22.79805 22.81141 41.50461 41.55997 41.56047 41.56350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 C C H H H H H H H H H H H H H H H H H H H H H H H H -0.442937 -0.263449 -0.264933 -0.265199 0.153407 0.079793 0.252706 0.277718 0.336168 -0.533171 -0.383117 -0.374431 -0.399781 -0.405416 -0.387207 -0.390250 -0.379396 -0.362209 -0.365550 -0.366218 0.311526 0.307173 -0.369892 -0.359537 0.311337 -0.537861 -0.537594 -0.538177 0.257005 0.208423 0.301603 0.257420 0.254123 0.256451 0.233750 0.255312 0.252138 0.249664 0.238230 0.238348 0.248884 0.239798 0.344337 0.245039 0.221336 0.219751 0.219973 0.244962 0.220838 0.220327 0.245229 0.223556 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 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 C C -0.098600 -0.263449 -0.264933 -0.265199 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