Gaussian 09 GINC-KIMIK2097 CBGUSER 000156275 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.2610999999997 0 1 AuxInfo=1/0/N:19,20,9,10,29,27,28,22,18,25,26,23,17,12,15,13,16,14,24,21,8,7,11,6,5,2,1,3,4/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,23.3,25.2,26.1/rA:58OO1OON2CCCCCC3C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6s7;s6;s6;s1s2s7;s5s8;s1;s13;s3;s15;s14;s14;s16;s16;s4s17;s18;s21s22;s4;s24;s24;s25;s26;s27s28;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000156275.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156275 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 11 13 11 5 15 21 24 12 7 8 9 10 8 11 30 12 31 32 33 34 35 36 37 38 14 39 40 17 18 16 41 42 19 20 43 21 44 22 45 46 47 48 49 50 51 23 23 52 53 25 26 27 54 28 55 29 56 29 57 58 1.3611 1.4311 1.2227 1.4008 1.4215 1.3608 1.3849 1.2885 1.5007 1.5006 1.4914 1.4915 1.5005 1.4737 1.0861 1.4808 1.0873 1.0964 1.093 1.096 1.0953 1.0952 1.0957 1.0983 1.5004 1.0965 1.0964 1.3949 1.3949 1.5311 1.0955 1.0974 1.5302 1.5271 1.0972 1.3949 1.0875 1.3948 1.0866 1.0954 1.0949 1.0953 1.0954 1.0952 1.0951 1.3949 1.3949 1.0861 1.0865 1.3949 1.3949 1.3948 1.0852 1.3949 1.0865 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 5 21 3 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 32 32 33 6 6 6 35 35 36 1 1 2 5 5 8 1 1 1 14 14 39 13 13 17 3 3 3 16 16 41 15 15 15 19 19 20 14 14 21 14 14 22 16 16 16 46 46 47 16 16 16 49 49 50 4 4 17 18 18 23 21 21 22 4 4 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 13 15 24 12 9 10 9 10 10 11 30 11 30 30 12 31 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 8 38 38 14 39 40 39 40 40 17 18 18 16 41 42 41 42 42 19 20 43 20 43 43 21 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 17 23 23 23 52 52 22 53 53 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58 115.4019 108.0603 117.7026 108.3152 117.4571 119.2281 119.211 117.4432 113.5445 120.4205 116.7953 118.8713 116.7516 113.8116 120.4354 116.7348 118.8416 116.1305 114.2123 110.0475 115.7381 109.9365 106.4462 107.2605 107.0271 110.6307 110.6046 112.2461 108.1731 107.4267 107.5939 126.9493 111.4653 121.5854 118.1881 121.869 119.9385 109.0549 113.917 107.4031 110.2757 110.0911 105.9942 120.0121 119.9906 119.9973 109.9139 107.4814 110.2739 110.2192 111.6752 107.1559 111.3626 110.4235 109.1699 110.3347 107.2692 108.1685 119.9997 119.0276 120.9613 120.0077 120.7117 119.2801 111.2326 111.2222 110.7212 108.037 107.9567 107.5183 111.2954 110.8437 110.7792 108.008 108.0377 107.7389 120.0106 119.9934 119.996 119.9949 120.0077 119.9972 120.0043 120.3371 119.6586 120.0054 119.9965 119.9981 119.999 121.3753 118.5911 119.9973 120.3046 119.6981 120.0063 119.988 120.0042 120.0025 119.9963 120.0012 119.9968 119.9873 120.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 13 13 11 11 11 15 5 5 5 24 24 21 21 3 3 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 30 30 6 6 8 8 30 30 6 6 7 7 31 31 1 1 39 39 40 40 13 13 18 18 13 13 17 17 3 3 3 41 41 41 42 42 42 15 15 15 20 20 20 43 43 43 15 15 15 19 19 19 43 43 43 14 14 44 44 14 14 45 45 4 4 17 17 18 18 52 52 4 4 26 26 4 4 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 57 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 13 13 13 5 15 15 15 21 21 24 24 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 2 7 14 39 40 12 16 41 42 17 23 25 26 8 38 11 30 11 30 12 31 12 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 12 31 12 31 1 2 1 2 1 2 5 38 5 38 5 38 17 18 17 18 17 18 21 44 21 44 22 45 22 45 19 20 43 19 20 43 19 20 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 4 23 4 23 23 52 23 52 22 53 22 53 21 53 21 53 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 58 -0.0105 179.9759 -119.9973 3.6616 120.7196 -179.9986 80.0027 -160.0313 -43.5428 -45.0405 134.9959 -44.9925 135.0093 -179.9573 0.8073 -1.6638 143.5261 -145.4273 -0.2374 -1.1845 -147.1341 142.528 -3.4217 -91.3392 29.3571 150.7336 -160.5374 -39.8411 81.5354 54.4177 175.114 -63.5095 85.7281 -154.4318 -34.2545 154.9265 -85.2334 34.9439 -59.3705 60.4696 -179.3531 0.0332 142.3727 -142.5496 -0.2101 -123.8499 56.1374 -53.6287 126.3586 89.9967 -90.016 -175.9399 3.3108 113.8365 -66.9128 -29.1902 150.0605 90.0113 -89.9967 -35.781 144.2109 -152.3902 27.6018 179.9881 1.2016 -0.0038 -178.7903 -179.9882 0.2529 0.0038 -179.7552 59.9994 -177.0567 -58.2594 -58.2889 64.6549 -176.5478 -177.2781 -54.3343 64.463 59.5479 -60.9309 179.5878 -63.4467 176.0745 56.5931 178.9436 58.4648 -61.0165 -61.4151 178.3565 58.8075 62.126 -58.1024 -177.6514 179.1797 58.9513 -60.5977 -179.9598 0.0038 -1.1971 178.7665 -0.0038 -179.8374 179.7586 -0.075 179.9598 -0.1289 -0.0038 179.9075 0.0038 -179.9081 179.8374 -0.0745 179.9921 -2.1804 -0.0097 177.8178 -179.9914 -0.0272 0.0104 179.9746 0.0059 179.5656 -177.8816 1.678 -0.0074 179.9924 -179.9718 0.028 -0.003 179.9326 -179.5625 0.373 0.0037 -179.9319 -179.9961 0.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 348 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 23398 LenP2D= 70527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.31D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00277 0.00347 0.00374 0.00403 0.00420 0.00592 0.00774 0.00907 0.01362 0.01586 0.01662 0.01787 0.02102 0.02143 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02169 0.02173 0.02183 0.02186 0.02215 0.02253 0.02305 0.02486 0.02872 0.02992 0.03379 0.03627 0.04258 0.04496 0.04611 0.04754 0.05003 0.05051 0.05305 0.05471 0.05506 0.05556 0.05590 0.05611 0.05736 0.05787 0.05962 0.06069 0.06246 0.06922 0.07771 0.09030 0.10095 0.10491 0.11944 0.12022 0.12921 0.14060 0.14795 0.15222 0.15765 0.15807 0.15902 0.15990 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16008 0.16010 0.16012 0.16028 0.16033 0.16048 0.16080 0.16175 0.16242 0.16526 0.16937 0.17778 0.18510 0.19563 0.21377 0.21997 0.22041 0.22088 0.22889 0.23091 0.23461 0.23578 0.23684 0.24317 0.24661 0.25137 0.25598 0.26048 0.26864 0.27510 0.28684 0.29484 0.29557 0.30044 0.30794 0.32907 0.33293 0.33491 0.33729 0.33953 0.33996 0.34046 0.34075 0.34108 0.34137 0.34174 0.34186 0.34201 0.34203 0.34207 0.34221 0.34225 0.34241 0.34316 0.34388 0.34610 0.34726 0.34906 0.35159 0.35206 0.35214 0.35221 0.35251 0.35267 0.35272 0.35296 0.35379 0.35479 0.35509 0.36614 0.38613 0.39427 0.42408 0.42449 0.42547 0.43117 0.44712 0.46416 0.46438 0.46488 0.46497 0.46502 0.46588 0.46859 0.46971 0.49309 0.51533 0.53123 0.54940 0.73786 0.94235 1.58677 RFO step: Lambda=-2.39519158D-08. 1 2 3 0.00200924 0.00000147 0.00000000 0.00000039 0.00000001 0.00000001 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 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.64582 2.85561 2.38046 2.78019 2.80014 2.67048 2.68931 2.48183 2.94463 2.91130 2.88554 2.89016 2.97138 2.80573 2.06619 2.79744 2.07175 2.08986 2.08047 2.08980 2.09016 2.09040 2.08833 2.07731 2.85924 2.08460 2.08078 2.67819 2.67895 2.91167 2.09122 2.09055 2.91949 2.92310 2.09466 2.67109 2.06805 2.67031 2.07105 2.09332 2.08717 2.08924 2.09281 2.08852 2.09064 2.67241 2.66497 2.06985 2.06749 2.67104 2.66741 2.67058 2.06831 2.66928 2.06772 2.67367 2.07002 2.67412 2.07068 2.07006 2.02828 1.88956 2.12365 1.92008 2.10295 2.00942 2.09992 2.02883 1.98671 2.14070 2.02605 2.10958 2.01012 1.97145 2.14403 2.02453 2.12299 1.98101 1.97138 1.91845 1.96642 1.91695 1.87956 1.88243 1.89781 1.93071 1.92442 1.95502 1.88448 1.88449 1.88247 2.14421 1.91452 2.22445 2.04795 2.13604 2.09909 1.94854 1.88283 1.78830 1.95168 1.95192 1.93314 2.09190 2.09751 2.09367 1.96940 1.80541 1.89583 1.93732 1.93974 1.91100 1.94306 1.90916 1.86520 1.94705 1.89818 1.89885 2.08369 2.08773 2.11174 2.09380 2.09029 2.09909 1.93300 1.93623 1.93565 1.88463 1.88196 1.89045 1.93683 1.93126 1.94834 1.87763 1.88498 1.88220 2.15869 2.01146 2.11052 2.10216 2.09567 2.08534 2.08250 2.07541 2.12525 2.14056 2.02270 2.11629 2.07756 2.10813 2.09746 2.07963 2.07847 2.12509 2.10147 2.06906 2.11264 2.10063 2.08505 2.09750 2.09072 2.09572 2.09674 -0.02016 3.12576 -1.54994 0.60109 2.64171 -3.12990 1.31958 -2.86867 -0.83940 -0.47495 2.74230 -0.75333 2.47883 -3.13557 -0.00967 -0.01875 2.53022 -2.50707 0.04191 -0.00104 -2.55312 2.51407 -0.03801 -1.58513 0.51112 2.62957 -2.84301 -0.74675 1.37170 0.91103 3.00729 -1.15745 1.47695 -2.72296 -0.62644 2.67288 -1.52702 0.56949 -1.05502 1.02826 3.12477 0.00693 2.45252 -2.46333 -0.01773 2.49167 -0.64534 -2.55757 0.58860 -0.07378 3.07239 -2.54278 0.61416 2.47424 -0.65201 0.02521 -3.10104 1.64469 -1.51290 -0.46672 2.65887 -2.64622 0.47937 3.13332 -0.01586 0.00770 -3.14148 -3.13010 0.01462 -0.00453 3.14019 1.04085 -3.08249 -1.02961 -0.97649 1.18335 -3.04696 -3.10781 -0.94796 1.10491 1.13288 -0.95973 -3.06142 -1.00529 -3.09790 1.08359 -3.09972 1.09085 -1.01084 -1.08171 3.11840 1.02201 1.07579 -1.00729 -3.10367 -3.11335 1.08676 -1.00963 -3.06899 -0.00718 0.08030 -3.14108 0.00071 3.13933 3.13916 -0.00540 3.07160 -0.06307 0.00339 -3.13128 -0.00012 3.13434 -3.13876 -0.00430 -3.05965 0.07334 -0.01338 3.11961 3.06127 -0.07715 0.00888 -3.12954 0.00736 -3.14159 -3.12569 0.00855 0.00170 3.14034 3.14003 -0.00451 0.00295 -3.14136 -3.13111 0.00777 -0.00754 3.13676 3.13702 -0.00186 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00016 -0.00013 -0.00013 -0.00004 -0.00022 -0.00014 -0.00016 0.00066 0.00053 -0.00047 -0.00048 0.00001 0.00004 0.00004 -0.00001 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00023 0.00026 0.00023 0.00021 0.00024 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-0.00013 -0.00015 -0.00017 -0.00015 -0.00018 -0.00012 -0.00011 -0.00010 -0.00014 -0.00013 -0.00012 -0.00010 -0.00009 -0.00008 -0.00010 0.00001 -0.00016 -0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00007 0.00011 -0.00004 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00012 0.00000 0.00008 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 2.64577 2.85564 2.38046 2.78004 2.80016 2.67045 2.68928 2.48185 2.94462 2.91130 2.88557 2.89016 2.97135 2.80578 2.06620 2.79743 2.07176 2.08987 2.08048 2.08980 2.09017 2.09041 2.08834 2.07732 2.85920 2.08462 2.08078 2.67824 2.67893 2.91170 2.09123 2.09055 2.91948 2.92308 2.09467 2.67107 2.06805 2.67034 2.07106 2.09334 2.08717 2.08925 2.09282 2.08853 2.09065 2.67246 2.66494 2.06985 2.06749 2.67104 2.66743 2.67057 2.06831 2.66927 2.06772 2.67369 2.07003 2.67413 2.07068 2.07006 2.02845 1.88955 2.12370 1.92012 2.10281 2.00948 2.09997 2.02887 1.98671 2.14066 2.02610 2.10968 2.01018 1.97134 2.14405 2.02451 2.12312 1.98102 1.97130 1.91841 1.96642 1.91698 1.87954 1.88243 1.89783 1.93072 1.92443 1.95500 1.88448 1.88449 1.88246 2.14426 1.91440 2.22452 2.04787 2.13604 2.09917 1.94857 1.88277 1.78827 1.95171 1.95193 1.93315 2.09186 2.09753 2.09368 1.96942 1.80541 1.89578 1.93732 1.93974 1.91104 1.94305 1.90913 1.86520 1.94707 1.89821 1.89885 2.08367 2.08768 2.11181 2.09379 2.09029 2.09909 1.93300 1.93624 1.93567 1.88462 1.88195 1.89046 1.93685 1.93124 1.94835 1.87762 1.88498 1.88220 2.15879 2.01136 2.11053 2.10216 2.09567 2.08535 2.08251 2.07537 2.12529 2.14055 2.02269 2.11631 2.07756 2.10809 2.09750 2.07961 2.07845 2.12512 2.10145 2.06912 2.11259 2.10062 2.08506 2.09749 2.09074 2.09571 2.09673 -0.01998 3.12602 -1.55041 0.60065 2.64124 -3.12992 1.31923 -2.86900 -0.83971 -0.47368 2.74346 -0.75377 2.47842 -3.13563 -0.00966 -0.01871 2.53007 -2.50689 0.04188 -0.00140 -2.55330 2.51386 -0.03803 -1.58405 0.51217 2.63067 -2.84187 -0.74566 1.37285 0.91201 3.00823 -1.15645 1.47727 -2.72263 -0.62613 2.67322 -1.52668 0.56982 -1.05453 1.02876 3.12526 0.00699 2.45263 -2.46332 -0.01768 2.49101 -0.64591 -2.55819 0.58808 -0.07430 3.07197 -2.54243 0.61444 2.47452 -0.65180 0.02540 -3.10091 1.64355 -1.51404 -0.46783 2.65776 -2.64738 0.47822 3.13336 -0.01576 0.00773 -3.14139 -3.13016 0.01461 -0.00458 3.14018 1.04110 -3.08225 -1.02939 -0.97626 1.18358 -3.04674 -3.10762 -0.94778 1.10508 1.13270 -0.95989 -3.06161 -1.00543 -3.09802 1.08344 -3.09989 1.09070 -1.01102 -1.08182 3.11829 1.02191 1.07565 -1.00742 -3.10380 -3.11345 1.08666 -1.00972 -3.06909 -0.00717 0.08013 -3.14112 0.00074 3.13935 3.13914 -0.00543 3.07167 -0.06296 0.00335 -3.13128 -0.00010 3.13433 -3.13873 -0.00430 -3.05962 0.07346 -0.01338 3.11969 3.06123 -0.07718 0.00888 -3.12954 0.00737 -3.14159 -3.12576 0.00847 0.00170 3.14035 3.14002 -0.00452 0.00292 -3.14136 -3.13111 0.00779 -0.00753 3.13676 3.13703 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.009841 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.294504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 11 13 11 5 15 21 24 12 7 8 9 10 8 11 30 12 31 32 33 34 35 36 37 38 14 39 40 17 18 16 41 42 19 20 43 21 44 22 45 46 47 48 49 50 51 23 23 52 53 25 26 27 54 28 55 29 56 29 57 58 1.4001 1.5111 1.2597 1.4712 1.4818 1.4132 1.4231 1.3133 1.5582 1.5406 1.527 1.5294 1.5724 1.4847 1.0934 1.4803 1.0963 1.1059 1.1009 1.1059 1.1061 1.1062 1.1051 1.0993 1.513 1.1031 1.1011 1.4172 1.4176 1.5408 1.1066 1.1063 1.5449 1.5468 1.1084 1.4135 1.0944 1.4131 1.096 1.1077 1.1045 1.1056 1.1075 1.1052 1.1063 1.4142 1.4102 1.0953 1.0941 1.4135 1.4115 1.4132 1.0945 1.4125 1.0942 1.4148 1.0954 1.4151 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 5 21 3 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 32 32 33 6 6 6 35 35 36 1 1 2 5 5 8 1 1 1 14 14 39 13 13 17 3 3 3 16 16 41 15 15 15 19 19 20 14 14 21 14 14 22 16 16 16 46 46 47 16 16 16 49 49 50 4 4 17 18 18 23 21 21 22 4 4 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 13 15 24 12 9 10 9 10 10 11 30 11 30 30 12 31 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 8 38 38 14 39 40 39 40 40 17 18 18 16 41 42 41 42 42 19 20 43 20 43 43 21 44 44 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51 17 23 23 23 52 52 22 53 53 25 26 26 27 54 54 28 55 55 29 56 56 29 57 57 28 58 58 116.2121 108.2635 121.676 110.0123 120.49 115.1312 120.3166 116.2435 113.83 122.653 116.0842 120.8699 115.1714 112.9555 122.844 115.9969 121.6383 113.5035 112.9518 109.9194 112.6673 109.8333 107.6906 107.8551 108.7364 110.6215 110.2612 112.0142 107.9729 107.9732 107.8575 122.854 109.6939 127.4515 117.3387 122.3862 120.269 111.6431 107.8782 102.4618 111.8228 111.8369 110.7607 119.8568 120.1785 119.9583 112.8385 103.4423 108.6231 111.0001 111.1389 109.4923 111.3293 109.3867 106.8682 111.5577 108.7578 108.7959 119.3866 119.6182 120.9938 119.9658 119.765 120.269 110.7527 110.938 110.9045 107.9816 107.8286 108.3151 110.9722 110.6533 111.6318 107.5801 108.0016 107.8419 123.6839 115.2481 120.9242 120.4451 120.0732 119.4814 119.3186 118.9121 121.7681 122.6451 115.8921 121.2545 119.0353 120.787 120.1759 119.1538 119.0874 121.7586 120.4051 118.5484 121.0451 120.3572 119.4646 120.178 119.7896 120.0761 120.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 11 11 11 15 5 5 5 24 24 21 21 3 3 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 30 30 6 6 8 8 30 30 6 6 7 7 31 31 1 1 39 39 40 40 13 13 18 18 13 13 17 17 3 3 3 41 41 41 42 42 42 15 15 15 20 20 20 43 43 43 15 15 15 19 19 19 43 43 43 14 14 44 44 14 14 45 45 4 4 17 17 18 18 52 52 4 4 26 26 4 4 25 25 24 24 54 54 24 24 55 55 25 25 56 56 26 26 57 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 13 13 13 5 15 15 15 21 21 24 24 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 2 7 14 39 40 12 16 41 42 17 23 25 26 8 38 11 30 11 30 12 31 12 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 12 31 12 31 1 2 1 2 1 2 5 38 5 38 5 38 17 18 17 18 17 18 21 44 21 44 22 45 22 45 19 20 43 19 20 43 19 20 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 4 23 4 23 23 52 23 52 22 53 22 53 21 53 21 53 27 54 27 54 28 55 28 55 29 56 29 56 29 57 29 57 28 58 28 58 27 58 27 -1.1551 179.0929 -88.8048 34.4402 151.3588 -179.3301 75.6064 -164.3626 -48.094 -27.2127 157.1222 -43.1628 142.0263 -179.6548 -0.554 -1.0745 144.9708 -143.6444 2.401 -0.0597 -146.2829 144.0456 -2.1776 -90.8215 29.2852 150.6635 -162.8926 -42.7858 78.5925 52.1981 172.3049 -66.3168 84.6228 -156.0139 -35.8926 153.1447 -87.492 32.6293 -60.4484 58.915 179.0363 0.3972 140.5193 -141.1381 -1.016 142.7622 -36.9753 -146.5379 33.7245 -4.2273 176.0352 -145.6903 35.1888 141.7636 -37.3572 1.4444 -177.6765 94.234 -86.6831 -26.7411 152.3418 -151.6172 27.4657 179.5262 -0.9086 0.4413 -179.9935 -179.3415 0.8377 -0.2596 179.9197 59.6362 -176.6136 -58.9926 -55.949 67.8011 -174.5778 -178.0645 -54.3143 63.3068 64.9095 -54.9883 -175.4067 -57.5987 -177.4965 62.0852 -177.6009 62.5013 -57.9171 -61.9773 178.6712 58.557 61.6383 -57.7132 -177.8274 -178.3819 62.2666 -57.8476 -175.8403 -0.4114 4.6006 -179.9705 0.0407 179.8706 179.8606 -0.3095 175.9896 -3.6136 0.1943 -179.409 -0.0068 179.5846 -179.8377 -0.2462 -175.3052 4.2021 -0.7667 178.7406 175.3981 -4.4205 0.509 -179.3095 0.4214 -179.9998 -179.0889 0.4899 0.0971 179.9282 179.9106 -0.2583 0.1688 -179.9864 -179.3994 0.4455 -0.4319 179.7234 179.7383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 366.2610999999997 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.7814 -1.5489 -0.6999 1.8707 -167.3034 -166.5342 -165.6373 -2.2799 7.5497 -6.9275 -0.8118 -0.0426 0.8544 -2.2799 7.5497 -6.9275 -22.0475 78.3420 49.5056 21.1312 -44.9151 1.8086 -15.1683 -1.1022 -6.8810 10.5014 -5495.9580 -5484.2827 -3318.2672 140.9304 64.3180 163.2671 -131.8264 -7.7447 -104.8050 -1957.9034 -1580.7004 -1483.6568 -77.9875 52.4925 -2.3055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:19,20,9,10,29,27,28,22,18,25,26,23,17,12,15,13,16,14,24,21,8,7,11,6,5,2,1,3,4/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,23.3,25.2,26.1/rA:58OO1OON2CCCCCC3C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6s7;s6;s6;s1s2s7;s5s8;s1;s13;s3;s15;s14;s14;s16;s16;s4s17;s18;s21s22;s4;s24;s24;s25;s26;s27s28;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1564436 0.1151129 0.0785734 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= 335 336 336 336 336 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 21999 LenP2D= 64678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 7.71D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 333 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1285.22838692411 -1285.30043657375 -0.072049649634 -1285.59003604031 -0.289599466562 -1284.43604967599 1.153986364320 -1285.67986255041 -1.243812874425 -1285.78263936518 -0.102776814771 -1285.79133201760 -0.008692652416 -1285.79217468791 -0.000842670306 -1285.79242736252 -0.000252674618 -1285.79245823371 -0.000030871186 -1285.79228586957 0.000172364140 -1285.79228719128 -0.000001321715 -1285.79228726588 -0.000000074599 -1285.79228826185 -0.000000995966 -1285.79228835447 -0.000000092616 -1285.79228836199 -0.000000007529 -1285.79228836292 -0.000000000921 -1285.79228836310 -0.000000000189 -1285.79228836305 0.000000000054 -1285.79228836 19 1.281632251431e+03 -8.796814372966e+03 3.329917615601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07430773e-01 -6.09392748e-01 -2.75365189e-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 53 54 55 56 57 58 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005968216 -0.011614148 -0.000269964 -0.000108101 0.047987576 0.021277606 0.025681984 0.023732057 0.001027528 0.031488018 0.024230473 -0.006244186 -0.016743177 -0.012932269 0.000977374 -0.003148147 0.013641851 -0.004729767 -0.014304594 -0.008528296 0.018222663 0.022652890 -0.024876134 -0.014874018 0.003746344 0.015807636 -0.011262883 -0.012241089 -0.002547729 -0.002435799 -0.021750628 -0.022894042 -0.020459798 -0.024839906 0.009259588 -0.005701962 0.027415950 0.008256495 0.029353568 -0.006848928 0.000956997 0.005216500 0.014330515 -0.022667347 -0.004014554 0.005695257 -0.004814301 -0.003171241 -0.009636266 0.004608960 0.003866589 0.002011932 -0.011255049 0.006435815 -0.001636071 0.003077008 -0.002189390 -0.001284029 -0.003127868 0.002326324 -0.010515492 -0.019636085 0.012046767 0.003614478 -0.004361838 0.003041903 0.016521432 -0.001403085 -0.003198491 -0.009352677 0.004408505 -0.007646654 -0.000634727 -0.015340800 -0.006739321 0.009387890 0.011690510 0.009597064 -0.002536689 -0.004482095 -0.003847169 -0.000344113 0.007329366 -0.002900625 -0.010098352 0.005472985 -0.011266351 -0.004104189 -0.003793051 0.004754193 -0.000248279 -0.005570789 -0.000375565 -0.002974698 0.004579457 0.001911685 0.003446906 0.000771151 0.003080874 0.001687302 0.000912491 -0.008025795 -0.005396867 0.005000403 0.000453363 0.000127903 0.000109914 -0.007136825 -0.002587294 -0.006027483 0.001676708 0.001712602 0.000137379 0.001630802 -0.007858474 0.004406733 -0.005872942 -0.001155458 -0.006321296 0.003168425 0.006072390 0.005447840 -0.000531000 -0.004291661 -0.003575734 0.003893645 -0.008078365 -0.000137918 0.002793398 -0.002184994 0.005165509 -0.002813058 -0.003967965 -0.003996142 0.003757937 0.007461078 0.002038860 0.001058238 -0.002541164 0.006073722 -0.000717012 0.000221389 -0.004119072 -0.005508633 0.007597012 0.001070243 0.001242619 0.000526527 -0.003831581 -0.005113165 -0.001888938 -0.005119568 0.005755755 0.004545946 -0.004200374 0.001342920 0.004872908 0.002631719 -0.003655235 0.001537141 -0.006826097 0.004574770 0.003573406 0.001799064 0.004995335 -0.002187885 -0.005011276 -0.003726351 -0.000369587 0.006225457 -0.000337593 -0.004102183 0.002181519 -0.004715019 0.047987576 0.010037097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.84236543067 -1285.84237958154 -0.000014150875 -1285.84237941540 0.000000166143 -1285.84237965242 -0.000000237023 -1285.84237966368 -0.000000011255 -1285.84237966810 -0.000000004425 -1285.84237966836 -0.000000000251 -1285.84237966832 0.000000000039 -1285.84237967 8 1.279425164659e+03 -8.385762875125e+03 3.126006193358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13245 0.85920 0.95368 0.91011 1.21818 1.11533 1.06593 0.44698 0.33099 0.23215 1.13251 0.85917 0.97026 0.87128 1.05690 1.14369 1.18252 0.37276 0.33500 0.35942 1.13256 0.85913 0.96276 0.93741 1.04228 1.11441 1.18948 0.28219 0.35824 0.40298 1.13226 0.85941 0.93869 0.90907 1.16419 1.29584 0.99039 0.37306 0.45873 0.19286 1.16026 0.82971 0.93075 0.83006 0.82025 1.10198 0.82774 0.08809 0.23342 0.19518 1.17436 0.81412 0.73952 0.42237 0.83457 0.88716 0.84972 -0.04799 -0.00816 0.01347 1.17421 0.81414 0.72961 0.59946 0.91020 0.87389 0.87957 0.15650 0.11680 0.12493 1.17426 0.81416 0.73537 0.56169 0.87855 0.91188 0.85789 0.07443 0.16626 0.09547 1.17421 0.81431 0.72259 0.72445 0.93763 0.89552 0.89139 0.23095 0.17247 0.17593 1.17425 0.81430 0.72730 0.70781 0.88639 0.89867 0.92543 0.16398 0.19696 0.22766 1.17464 0.81391 0.80561 0.24354 0.76682 0.87985 0.79275 0.12915 0.07344 0.01261 1.17439 0.81410 0.77711 0.47630 0.84171 0.94040 0.80841 0.08174 0.13118 0.16122 1.17440 0.81405 0.74253 0.72212 0.88516 0.75012 0.95764 0.11784 0.11571 0.21508 1.17439 0.81399 0.75745 0.37500 0.88996 0.79365 0.90472 -0.20406 0.16708 -0.18688 1.17447 0.81405 0.75205 0.60501 0.82466 0.81890 0.92626 0.12211 0.11175 0.13761 1.17434 0.81420 0.72944 0.52422 0.89443 0.85935 0.85979 0.12811 0.04182 0.03325 1.17432 0.81397 0.74811 0.56942 0.90131 0.79590 0.93786 0.08611 0.25640 0.23043 1.17438 0.81407 0.75070 0.55980 0.92466 0.78458 0.90660 0.12290 0.23391 0.14367 1.17426 0.81435 0.72535 0.68867 0.91605 0.90726 0.87897 0.22071 0.20095 0.16409 1.17426 0.81434 0.72396 0.69642 0.89572 0.88934 0.91630 0.18558 0.17410 0.22786 1.17447 0.81398 0.77524 0.31231 0.86235 0.81640 0.84970 -0.01392 0.15013 -0.08149 1.17441 0.81415 0.75602 0.51876 0.91573 0.77121 0.91865 -0.03791 0.23590 0.13041 1.17436 0.81409 0.75030 0.56640 0.94743 0.78685 0.89015 0.16842 0.22475 0.07011 1.17447 0.81401 0.77485 0.32185 0.86756 0.92044 0.73906 0.13193 -0.04064 -0.04424 1.17435 0.81408 0.75190 0.52680 0.82629 0.87726 0.92461 0.21022 0.18583 0.07340 1.17436 0.81411 0.75097 0.54911 0.82612 0.87740 0.92097 0.22920 0.18830 0.06055 1.17442 0.81408 0.75755 0.54247 0.80166 0.88918 0.91059 0.19993 0.10403 0.01517 1.17443 0.81417 0.75704 0.51524 0.80614 0.88144 0.91347 0.19387 0.13420 0.00480 1.17440 0.81417 0.75292 0.53615 0.80569 0.86567 0.93616 0.17108 0.05009 0.15572 0.51141 0.21721 0.51173 0.22765 0.50891 0.27817 0.50673 0.23168 0.50826 0.27585 0.50878 0.26859 0.50832 0.26810 0.51172 0.27118 0.50365 0.22779 0.50918 0.25104 0.51462 0.26056 0.51346 0.28240 0.51404 0.27247 0.51393 0.25555 0.50850 0.18941 0.51549 0.24723 0.50993 0.29226 0.50940 0.25636 0.51120 0.27741 0.50975 0.28531 0.51026 0.27150 0.51085 0.27334 0.51573 0.25554 0.51143 0.22934 0.51192 0.22088 0.51200 0.23361 0.51066 0.21613 0.51600 0.25770 0.51584 0.25680 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 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265013 -0.283499 -0.281455 -0.314516 -0.017449 0.320850 -0.379295 -0.269948 -0.739450 -0.722749 0.307667 -0.206554 -0.494648 0.514695 -0.286873 -0.058953 -0.513825 -0.415261 -0.690671 -0.697884 0.340837 -0.197338 -0.392859 0.340708 -0.364751 -0.391080 -0.209091 -0.194788 -0.262056 0.271380 0.260614 0.212917 0.261587 0.215898 0.222627 0.223578 0.217105 0.268565 0.239789 0.224822 0.204138 0.213489 0.230523 0.302092 0.237278 0.197806 0.234240 0.211390 0.204944 0.218239 0.215807 0.228734 0.259228 0.267192 0.254389 0.273211 0.226304 0.227362 0.00000 -1.00679396e+00 -5.98371294e-01 7.59117173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5590 -1.5209 0.1929 2.9831 -161.3071 -167.5793 -157.5023 2.0801 -4.7672 1.1440 0.8225 -5.4498 4.6273 2.0801 -4.7672 1.1440 -116.1291 -1.1081 11.5294 -10.1084 -12.6760 -15.6709 4.0752 0.2560 -36.2107 -15.5214 -6426.6838 -5234.0663 -7112.4100 -884.0563 341.5683 -900.4535 -1855.5933 321.5033 -1783.1337 -1837.5347 -2253.6698 -2122.9825 -635.2935 -26.1462 -358.7018 0 -1285.8423797 8.443E-9 9.718E-6 0.611483,-4.0517594,3.4402765,1.5464739,-3.5443231,0.8505131 C01 [X(C24H29N1O4)] -1.006794 -0.5983713 0.0759117 @ 0.000008621 0.000023090 -0.000013954 0.000003902 0.000015278 -0.000010586 -0.000033351 0.000003168 0.000038612 0.000030665 -0.000035111 -0.000000889 0.000028793 0.000006046 -0.000028626 0.000012553 -0.000008007 -0.000005131 -0.000000256 -0.000010419 0.000026937 0.000001313 0.000001422 -0.000003757 -0.000005824 0.000010083 -0.000006765 -0.000006626 0.000004184 0.000004300 -0.000006851 -0.000004547 -0.000007892 -0.000002382 -0.000000351 -0.000003124 -0.000003655 -0.000026553 0.000006556 -0.000007415 -0.000003559 0.000020484 0.000008782 -0.000018746 -0.000007764 -0.000001662 -0.000010044 -0.000007901 0.000021919 -0.000006723 -0.000017067 -0.000003337 0.000008868 -0.000003106 -0.000002834 -0.000001168 0.000003993 -0.000003047 0.000007737 0.000006657 -0.000039900 0.000020374 -0.000005145 0.000009534 0.000001462 -0.000004595 0.000006900 -0.000002790 0.000016044 -0.000010185 0.000022512 -0.000008529 0.000008434 -0.000012839 0.000001419 -0.000000538 0.000007674 0.000000616 -0.000006175 -0.000003608 0.000013781 0.000001024 -0.000002432 -0.000000997 0.000002077 0.000002436 -0.000004160 0.000002422 0.000005997 0.000008353 0.000002918 -0.000003185 0.000000250 -0.000001261 -0.000000926 0.000002119 0.000004544 -0.000000232 0.000001576 -0.000000015 0.000000112 -0.000000712 -0.000000239 0.000001145 0.000001174 -0.000002453 -0.000001917 -0.000002615 0.000001681 -0.000003112 0.000000798 -0.000000306 0.000004438 -0.000001253 -0.000002548 0.000005648 -0.000002173 -0.000002162 -0.000002993 0.000000793 -0.000000271 0.000006520 -0.000003586 -0.000002518 0.000002728 0.000004968 -0.000002868 -0.000001235 0.000000474 -0.000003671 0.000000398 0.000001257 -0.000001462 -0.000000115 0.000000774 0.000002325 0.000001575 -0.000001637 -0.000000158 0.000001355 0.000000822 0.000000124 -0.000002175 -0.000002251 0.000000834 -0.000000599 -0.000001846 -0.000003811 -0.000000767 -0.000000146 0.000001795 -0.000002127 0.000002343 0.000001134 0.000000050 0.000001237 0.000002223 0.000001928 -0.000002846 -0.000008018 0.000002226 0.000002107 0.000000410 -0.000000013 0.000001696 0.000001333 -0.000002641 -0.000006878 0.000000103 0.000001235 -0.000002161 -0.000000569 -0.000000754 -0.000002046 366.2610999999997 AuxInfo=1/0/N:19,20,9,10,29,27,28,22,18,25,26,23,17,12,15,13,16,14,24,21,8,7,11,6,5,2,1,3,4/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,23.3,25.2,26.1/rA:58OO1OON2CCCCCC3C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6s7;s6;s6;s1s2s7;s5s8;s1;s13;s3;s15;s14;s14;s16;s16;s4s17;s18;s21s22;s4;s24;s24;s25;s26;s27s28;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000156275 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2610999999997 0 1 AuxInfo=1/0/N:19,20,9,10,29,27,28,22,18,25,26,23,17,12,15,13,16,14,24,21,8,7,11,6,5,2,1,3,4/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,23.3,25.2,26.1/rA:58OO1OON2CCCCCC3C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6s7;s6;s6;s1s2s7;s5s8;s1;s13;s3;s15;s14;s14;s16;s16;s4s17;s18;s21s22;s4;s24;s24;s25;s26;s27s28;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2069.inp" -scrdir="/scratch/" chk=000156275-Freq.chk nprocshared=8 mem=21GB #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 000156275 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000316 0.000060 0.071574 0.022663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166012e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2694.4891763988 348 812 348 106 106 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 58 58 58 1.00e+00 60 F C24H29NO4 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 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:19,20,9,10,29,27,28,22,18,25,26,23,17,12,15,13,16,14,24,21,8,7,11,6,5,2,1,3,4/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,23.3,25.2,26.1/rA:58OO1OON2CCCCCC3C3CC3CCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6s7;s6;s6;s1s2s7;s5s8;s1;s13;s3;s15;s14;s14;s16;s16;s4s17;s18;s21s22;s4;s24;s24;s25;s26;s27s28;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1564436 0.1151129 0.0785734 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= 27028 NPrTT= 137199 LenC2= 21999 LenP2D= 64678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 7.71D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 333 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1285.32420145345 -1285.34962719489 -0.025425741437 -1285.62990491584 -0.280277720954 -1284.65674042747 0.973164488375 -1285.75249421914 -1.095753791672 -1285.82937644889 -0.076882229746 -1285.84123838633 -0.011861937445 -1285.84192319572 -0.000684809391 -1285.84210724886 -0.000184053137 -1285.84213013269 -0.000022883835 -1285.84233807923 -0.000207946539 -1285.84233773191 0.000000347326 -1285.84233865328 -0.000000921375 -1285.84233889830 -0.000000245017 -1285.84233895681 -0.000000058511 -1285.84233896156 -0.000000004753 -1285.84233896180 -0.000000000238 -1285.84233896196 -0.000000000161 -1285.84233896197 -0.000000000008 -1285.84233896 19 1.279425307674e+03 -8.385763258599e+03 3.126006435564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865495431. IVT= 387430 IEndB= 387430 NGot= 2818572288 MDV= 974330958 LenX= 974330958 LenY= 974209413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865125031. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 5.31D+02 6.57D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.13D+02 2.83D+00. 174 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 6.35D-01 4.95D-02. 174 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 3.16D-04 1.16D-03. 100 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 3.45D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 3.80D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 1.22D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 806 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.663 22.492 322.490 32.211 16.301 236.047 497.347 44.179 569.895 71.065 49.201 443.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7491.100S 2017-08-31T15:45:43.000+02:00 -18.80586 -18.79710 -18.79411 -18.76121 -14.04402 -10.03216 -9.96854 -9.96136 -9.95858 -9.94369 -9.93669 -9.93439 -9.93310 -9.93184 -9.92176 -9.91176 -9.90780 -9.90673 -9.90670 -9.90429 -9.90145 -9.90075 -9.90017 -9.89901 -9.89839 -9.89809 -9.89011 -9.88310 -9.87573 -1.00475 -0.97740 -0.96899 -0.92834 -0.82259 -0.79094 -0.78584 -0.76848 -0.71731 -0.71387 -0.68764 -0.67747 -0.67218 -0.66086 -0.64645 -0.63235 -0.61577 -0.61041 -0.59025 -0.57315 -0.55681 -0.54677 -0.53529 -0.52215 -0.50364 -0.49908 -0.49036 -0.47580 -0.45585 -0.45489 -0.45156 -0.43534 -0.42997 -0.42428 -0.41703 -0.41504 -0.40871 -0.40183 -0.39705 -0.39419 -0.39238 -0.38758 -0.37972 -0.37531 -0.37432 -0.36768 -0.35913 -0.35653 -0.35122 -0.35013 -0.34386 -0.34298 -0.33816 -0.33698 -0.33337 -0.32673 -0.32026 -0.31897 -0.31681 -0.31187 -0.30702 -0.30293 -0.29901 -0.28956 -0.28738 -0.28347 -0.28102 -0.26786 -0.25962 -0.25606 -0.23578 -0.22961 -0.22383 -0.22148 -0.22051 -0.19866 -0.18900 -0.06289 -0.05099 -0.04078 -0.03840 -0.03193 -0.02168 0.02463 0.05684 0.06744 0.07771 0.08155 0.09127 0.09358 0.09568 0.09744 0.10053 0.10386 0.10698 0.11458 0.11754 0.12063 0.12499 0.12627 0.12775 0.13235 0.13402 0.13650 0.13880 0.14400 0.14868 0.14952 0.15098 0.15657 0.15943 0.16255 0.16632 0.16702 0.17332 0.17881 0.18079 0.18378 0.19102 0.19241 0.19562 0.19673 0.19797 0.20407 0.20512 0.21007 0.21229 0.21641 0.22142 0.22870 0.23164 0.23305 0.23789 0.24037 0.25403 0.25926 0.26047 0.26598 0.27070 0.27574 0.27897 0.28140 0.28255 0.28623 0.29030 0.29357 0.29993 0.30060 0.30526 0.31631 0.32006 0.32381 0.32654 0.33500 0.34421 0.34645 0.34819 0.35469 0.35527 0.35825 0.36021 0.36256 0.36643 0.37034 0.37432 0.37557 0.37918 0.38001 0.38585 0.38811 0.39253 0.39630 0.40025 0.40272 0.40677 0.40897 0.41590 0.41732 0.42687 0.42985 0.43365 0.43703 0.43893 0.44609 0.44862 0.45693 0.45893 0.46273 0.46586 0.47007 0.47352 0.47973 0.49316 0.49668 0.50293 0.50477 0.51709 0.52206 0.53021 0.53113 0.54259 0.55072 0.56462 0.57791 0.60099 0.60653 0.61672 0.61949 0.62880 0.63579 0.63828 0.64185 0.65100 0.66646 0.66843 0.67758 0.68965 0.69830 0.71203 0.71901 0.73045 0.76738 0.77832 0.79635 0.80439 0.82705 0.83597 0.84893 0.85582 0.86068 0.86636 0.88250 0.90051 0.90376 0.91714 0.92292 0.93245 0.93648 0.94520 0.95196 0.95612 0.96600 0.97240 0.97751 0.98402 0.99935 1.00353 1.00871 1.02515 1.03281 1.04546 1.05447 1.06644 1.06942 1.07216 1.08697 1.09291 1.09777 1.10603 1.11276 1.11781 1.13389 1.13879 1.14106 1.14524 1.15938 1.16764 1.18239 1.19111 1.20004 1.23501 1.24803 1.24847 1.26522 1.27825 1.28576 1.29373 1.30654 1.34144 1.36166 1.37107 1.40800 1.42274 1.47786 1.49919 1.54032 1.70458 1.71874 1.78971 1.82820 22.28403 22.31112 22.34190 22.47490 22.49004 22.52471 22.52855 22.53456 22.54734 22.57469 22.60754 22.60846 22.62816 22.63508 22.64393 22.64646 22.64866 22.65791 22.66028 22.67358 22.67594 22.69955 22.77860 22.78279 31.50105 41.50340 41.51277 41.57736 41.58899 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 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264963 -0.283386 -0.281530 -0.314538 -0.017502 0.320786 -0.378969 -0.270084 -0.739434 -0.722765 0.307324 -0.206213 -0.494497 0.514724 -0.286901 -0.058653 -0.513895 -0.415365 -0.690694 -0.697948 0.340987 -0.197330 -0.392939 0.340694 -0.364780 -0.391054 -0.209100 -0.194736 -0.262074 0.271293 0.260646 0.212915 0.261603 0.215908 0.222594 0.223548 0.217084 0.268455 0.239751 0.224828 0.204087 0.213478 0.230457 0.302113 0.237302 0.197777 0.234215 0.211376 0.204928 0.218227 0.215797 0.228733 0.259234 0.267204 0.254381 0.273255 0.226275 0.227364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O 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 -0.264963 -0.283386 -0.281530 -0.314538 -0.017502 0.320786 -0.107676 -0.009438 -0.049007 -0.059539 0.307324 0.062242 -0.029918 0.514724 0.130665 0.171804 -0.211782 -0.178063 -0.047325 -0.058995 0.340987 0.031404 -0.133705 0.340694 -0.097576 -0.136672 0.064155 0.031539 -0.034710 0.00000 -4.89043837e-01 1.06066522e+00 1.14558254e-01 3.09663124e+02 2.24923839e+01 3.22490310e+02 3.22107352e+01 1.63014258e+01 2.36047259e+02 -21.6176 -6.3891 -1.2249 -0.0008 -0.0005 0.0002 4.2568 6.0759 20.1807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1470 4.6483 19.8549 27.6248 32.0617 42.1419 49.7829 52.9090 58.8535 78.1454 84.4039 98.9237 131.2534 150.0015 165.0559 169.9775 176.9182 191.9005 196.5550 209.1808 215.0155 215.8208 227.1940 235.5586 245.0386 266.7530 276.2556 297.4004 318.5695 322.3901 336.9306 361.5862 382.0867 397.0512 410.6540 412.2455 416.0934 443.8957 458.4737 474.1995 483.4593 492.8967 521.6952 563.8312 594.5214 596.3261 613.7483 629.3595 643.7861 688.4449 690.2251 692.3293 722.0064 746.1581 769.7741 780.5136 797.5448 811.9310 814.5580 817.2022 836.5521 842.7416 878.1591 900.2496 902.0858 905.0919 916.2201 919.0561 930.2233 938.9591 942.3210 953.1954 957.6977 961.9065 971.0517 972.6761 977.0742 982.6788 986.7103 987.1858 996.6082 1000.7047 1007.2654 1017.4239 1047.8506 1064.0151 1077.6191 1087.1601 1111.9754 1127.0064 1133.7393 1142.1956 1159.8420 1166.2867 1172.3545 1177.5128 1182.3980 1184.8494 1200.5588 1222.8592 1232.8119 1251.7221 1252.5218 1286.3152 1297.4423 1302.4483 1309.7598 1311.2243 1337.4394 1342.6571 1351.9264 1362.2347 1375.6909 1381.0240 1387.2623 1390.2504 1394.0174 1397.6039 1407.6923 1435.8129 1442.2921 1443.0306 1460.7999 1461.5674 1466.1775 1467.9083 1469.1373 1471.5825 1480.2245 1480.7812 1481.9995 1487.7470 1493.8978 1573.4416 1592.9017 1595.6527 1606.5352 1611.6547 1614.1716 2968.2791 2971.4188 2972.3563 2984.2921 2991.3036 2997.0185 3040.0678 3058.8027 3061.5097 3064.9970 3069.1979 3072.6010 3073.5651 3073.8537 3083.3071 3099.5287 3109.9669 3114.7881 3120.3345 3129.6280 3130.7184 3142.0474 3148.8734 3150.3967 3154.2568 3160.9051 3164.4589 3172.0927 3172.4390 2.9954 4.8764 4.5515 4.9570 4.8377 3.3158 5.4602 4.1054 4.8661 4.9291 4.8777 3.4240 3.4850 4.3510 1.7453 2.0767 3.6263 1.0939 2.0579 1.3667 2.5353 3.4301 1.7241 3.3760 3.2530 5.2684 3.2808 4.6183 3.9411 3.3319 2.6653 4.6636 2.8703 2.8454 1.8356 2.9715 3.5300 3.5556 3.6682 3.6505 3.5997 3.0329 4.8674 7.6494 4.1121 5.4001 6.4524 4.8762 4.8989 5.3234 2.9161 2.3088 2.9909 5.7341 1.6283 3.8701 2.1620 2.7628 3.6131 4.1568 3.6790 1.3012 2.4846 1.4654 1.7218 1.7505 1.5234 1.2226 2.4098 1.5902 1.8057 1.9130 1.3343 1.7043 1.8093 1.3613 1.3346 3.1620 5.6327 6.0703 1.9343 1.5226 1.2862 2.0905 2.1190 1.4793 1.5015 1.5423 1.8650 1.7950 2.3423 1.9472 1.9333 1.1387 1.1081 1.2812 2.1986 2.0143 2.1352 1.6235 1.1768 2.1617 1.6756 1.4395 1.2974 1.3205 2.4056 1.3034 1.3277 1.4181 1.3567 1.7555 1.2184 8.2995 1.2594 8.3092 1.2137 1.6167 1.8220 2.7339 2.1854 1.1230 1.1492 1.0598 1.0510 1.0482 1.0658 2.1881 2.4498 1.0484 1.1223 1.0565 1.0609 6.6365 6.2701 6.5615 6.5037 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