Gaussian 09 GINC-KIMIK2063 CBGUSER 000049402 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.2420999999998 0 1 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30569.inp" -scrdir="/scratch/" chk=000049402.chk nprocshared=4 mem=3GB #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 000049402 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 3 18 19 3 4 6 7 24 25 5 26 8 9 27 28 29 30 31 32 12 14 13 15 11 12 33 34 13 35 36 16 17 20 37 21 38 22 39 23 40 41 42 43 44 45 46 22 47 23 48 49 50 1.4612 1.4629 1.4629 1.5541 1.5209 1.5422 1.5435 1.1022 1.0828 1.3475 1.091 1.4871 1.4782 1.0895 1.0951 1.1014 1.0923 1.1021 1.0869 1.4126 1.4127 1.4049 1.403 1.5292 1.5186 1.0987 1.0988 1.5072 1.0973 1.0976 1.413 1.4021 1.3946 1.0888 1.3947 1.0797 1.3931 1.0887 1.3948 1.0871 1.096 1.0962 1.0958 1.089 1.1001 1.0935 1.3861 1.0859 1.3925 1.0861 1.0858 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 18 3 3 3 4 4 6 1 1 1 2 2 24 2 2 5 4 4 8 2 2 2 27 27 28 2 2 2 30 30 31 5 5 12 5 5 13 11 11 11 12 12 33 10 10 10 13 13 35 8 8 10 9 9 11 8 8 20 9 9 21 12 12 22 13 13 23 1 1 1 41 41 42 1 1 1 44 44 45 14 14 22 15 15 23 16 16 20 17 17 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 19 19 4 6 7 6 7 7 2 24 25 24 25 25 5 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 13 15 15 12 33 34 33 34 34 13 35 36 35 36 36 10 16 16 11 17 17 20 37 37 21 38 38 22 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 23 48 48 20 49 49 21 50 50 110.4996 110.5071 110.4043 106.9398 110.9404 110.0861 107.1352 113.4673 108.2564 114.2296 108.859 108.6179 108.008 113.2598 103.2181 127.668 113.9819 118.2784 119.4519 116.5147 123.8566 116.5092 112.891 108.7149 111.097 101.8759 104.4049 114.5537 107.8201 116.4817 101.0713 114.8935 99.1121 123.1204 118.1538 118.6775 119.436 120.8663 119.697 119.0413 109.2092 106.3535 107.4927 107.3301 106.8033 111.8453 111.289 108.4394 110.0298 109.3087 105.7142 126.1113 118.5719 115.2867 120.1391 119.3987 120.4613 121.6149 120.757 117.622 120.3451 121.9745 116.8551 121.7731 119.8865 118.3401 120.5078 120.455 119.0365 110.6735 112.1899 110.7049 108.3681 106.2525 108.4337 111.72 109.1209 114.7704 101.2832 114.3538 104.2646 119.7396 120.0539 120.2039 120.0077 119.9946 119.955 119.6137 120.1246 120.2592 120.0427 119.9572 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 3 3 3 19 19 19 3 3 3 18 18 18 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 26 26 4 4 9 9 4 4 8 8 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 12 12 12 33 33 33 34 34 34 11 11 33 33 34 34 10 10 35 35 36 36 8 8 10 10 9 9 11 11 8 8 37 37 9 9 38 38 12 12 39 39 13 13 40 40 14 14 47 47 15 15 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 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 20 20 20 20 21 21 21 21 3 3 3 3 3 3 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 2 24 25 2 24 25 41 42 43 41 42 43 44 45 46 44 45 46 1 24 25 1 24 25 1 24 25 5 26 5 26 5 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 9 8 9 12 14 12 14 13 15 13 15 10 16 10 16 20 37 20 37 11 17 11 17 21 38 21 38 13 35 36 13 35 36 13 35 36 8 16 8 16 8 16 9 17 9 17 9 17 22 39 22 39 23 40 23 40 22 47 22 47 23 48 23 48 20 49 20 49 21 50 21 50 16 49 16 49 17 50 17 50 -176.9405 62.2644 -49.454 60.5638 -60.2313 -171.9497 58.7274 -62.4481 176.2701 -178.7168 60.1077 -61.1741 -91.2602 157.5773 41.0139 146.1884 35.026 -81.5375 178.0613 -60.6721 52.9959 -65.4305 55.8362 169.5041 54.3765 175.6431 -70.6889 -90.9969 85.8417 149.9993 -33.1621 30.5778 -152.5836 89.642 -40.6907 -156.0412 -153.9701 75.6971 -39.6533 -31.2514 -161.5841 83.0654 156.648 -91.7215 18.5207 36.8488 148.4794 -101.2784 -81.9299 29.7006 139.9428 -179.9936 -4.6393 3.2865 178.6408 133.8222 -48.7402 -41.171 136.2666 -115.0226 65.2772 60.1055 -119.5946 0.0241 177.926 -177.4008 0.5011 -178.605 0.4732 -1.051 178.0272 -0.3938 179.9481 179.3099 -0.3483 -179.9677 10.764 0.3329 -168.9354 69.4256 -54.0953 -169.9651 -54.4604 -177.9813 66.149 -169.3756 67.1035 -48.7662 -17.9471 164.0908 106.7735 -71.1887 -138.653 43.3849 -68.1189 111.5356 56.1093 -124.2362 171.7792 -8.5663 0.3687 -179.4301 178.4941 -1.3047 0.1427 179.8284 -179.5143 0.1714 0.7159 -179.8624 -178.3901 1.0316 -0.1074 -177.7299 169.6944 -7.9281 -0.718 179.862 179.0838 -0.3362 0.0829 179.4017 -179.6072 -0.2884 0.1735 179.5927 -179.2473 0.1719 -0.1012 -179.4198 177.5223 -1.7963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 16621 LenP2D= 52412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.08D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00216 0.00277 0.00377 0.00551 0.00608 0.00673 0.00887 0.01135 0.01280 0.01390 0.01477 0.01600 0.01653 0.01847 0.02005 0.02022 0.02030 0.02049 0.02052 0.02105 0.02111 0.02162 0.02171 0.02181 0.02196 0.02206 0.02228 0.02383 0.02916 0.03142 0.03422 0.04721 0.04922 0.05079 0.05249 0.05403 0.05448 0.05504 0.05682 0.05722 0.05770 0.06349 0.06464 0.06914 0.07081 0.07471 0.07520 0.09104 0.09139 0.09804 0.10234 0.12089 0.13017 0.13701 0.14475 0.15359 0.15568 0.15711 0.15885 0.15937 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16023 0.16051 0.16084 0.16116 0.16189 0.16256 0.16482 0.16799 0.19450 0.19844 0.20736 0.21870 0.21997 0.22012 0.22597 0.22664 0.23323 0.24113 0.24354 0.24658 0.24902 0.28168 0.28695 0.28917 0.29223 0.29756 0.30463 0.31326 0.33006 0.33204 0.33381 0.33510 0.33693 0.33803 0.33814 0.33905 0.33939 0.33991 0.34006 0.34150 0.34184 0.34230 0.34349 0.34621 0.34668 0.34932 0.34945 0.34966 0.35067 0.35159 0.35260 0.35278 0.35296 0.35298 0.35323 0.35835 0.36089 0.36735 0.37039 0.38191 0.38957 0.40633 0.41508 0.41648 0.43382 0.44671 0.45537 0.45863 0.45941 0.46626 0.47148 0.47366 0.49219 0.65894 RFO step: Lambda=-3.31595358D-08. 1 2 0.00068376 0.00000028 0.00000017 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.79905 2.78577 2.78454 2.98646 2.89436 2.93931 2.92923 2.09764 2.09741 2.59185 2.08356 2.85217 2.83777 2.08662 2.09311 2.08947 2.08978 2.08802 2.08232 2.70382 2.69544 2.69045 2.67724 2.92963 2.90021 2.09720 2.09516 2.86583 2.09231 2.08995 2.68618 2.67329 2.66083 2.07063 2.67096 2.07042 2.66174 2.07505 2.67254 2.07328 2.08410 2.11700 2.09003 2.08585 2.09009 2.11675 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1.84806 1.94486 1.90634 1.88961 1.92416 1.92420 1.87290 2.19924 2.06720 2.01653 2.06681 2.08536 2.13023 2.13293 2.06272 2.08719 2.10903 2.08010 2.09393 2.13734 2.06436 2.08146 2.11029 2.08099 2.09191 1.92022 1.97865 1.91578 1.88384 1.88184 1.88060 1.91973 1.91470 1.98255 1.87951 1.88480 1.87935 2.08181 2.09680 2.10447 2.09089 2.09342 2.09887 2.07926 2.09880 2.10512 2.08743 2.09701 2.09871 -1.89864 2.26959 0.22751 2.05687 -0.05809 -2.10017 0.88215 -1.22906 2.95027 -3.05695 1.11502 -0.98883 -0.91151 -2.97581 1.20327 3.02970 0.96539 -1.13871 -3.04209 -0.91039 1.09469 -1.01032 1.12137 3.12645 1.04160 -3.10989 -1.10481 -1.59078 1.58015 2.65459 -0.45766 0.56025 -2.55200 1.00690 -1.08681 3.09819 3.04307 0.94936 -1.14882 -1.07062 3.11885 1.02067 3.12144 -1.09010 1.01274 0.98899 3.06064 -1.11971 -1.10473 0.96692 3.06975 -3.12787 0.04261 -0.01608 -3.12878 2.30403 -0.85416 -0.86358 2.26142 -1.97250 1.21960 1.19721 -1.89388 -0.03772 3.12746 3.12062 0.00262 -3.13234 -0.01956 -0.00639 3.10639 -0.03029 -3.13027 3.06193 -0.03806 3.12208 -0.00246 0.03112 -3.09343 1.11457 -1.01555 -3.04967 -1.03411 3.11895 1.08483 -3.02789 1.12517 -0.90895 -0.11524 3.00336 2.03307 -1.13151 -2.26123 0.85737 -1.25567 1.84318 0.86411 -2.32022 2.92882 -0.25551 0.00012 3.13289 -3.12032 0.01245 0.01782 -3.12501 -3.08059 0.05976 0.00724 3.13430 -3.10515 0.02191 -0.00331 3.14156 3.12110 -0.01721 0.00067 -3.13889 -3.13201 0.01161 0.01005 -3.14126 -3.13029 0.00158 -0.00424 3.13531 -3.13124 0.00831 -0.01735 3.13397 3.12095 -0.01091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002653 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.154117e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 3 18 19 3 4 6 7 24 25 5 26 8 9 27 28 29 30 31 32 12 14 13 15 11 12 33 34 13 35 36 16 17 20 37 21 38 22 39 23 40 41 42 43 44 45 46 22 47 23 48 49 50 1.4812 1.4742 1.4735 1.5804 1.5316 1.5554 1.5501 1.11 1.1099 1.3715 1.1026 1.5093 1.5017 1.1042 1.1076 1.1057 1.1059 1.1049 1.1019 1.4308 1.4264 1.4237 1.4167 1.5503 1.5347 1.1098 1.1087 1.5165 1.1072 1.106 1.4215 1.4146 1.4081 1.0957 1.4134 1.0956 1.4085 1.0981 1.4142 1.0971 1.1029 1.1203 1.106 1.1038 1.106 1.1201 1.4135 1.0957 1.4133 1.0958 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 18 3 3 3 4 4 6 1 1 1 2 2 24 2 2 5 4 4 8 2 2 2 27 27 28 2 2 2 30 30 31 5 5 12 5 5 13 11 11 11 12 12 33 10 10 10 13 13 35 8 8 10 9 9 11 8 8 20 9 9 21 12 12 22 13 13 23 1 1 1 41 41 42 1 1 1 44 44 45 14 14 22 15 15 23 16 16 20 17 17 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 19 19 4 6 7 6 7 7 2 24 25 24 25 25 5 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 13 15 15 12 33 34 33 34 34 13 35 36 35 36 36 10 16 16 11 17 17 20 37 37 21 38 38 22 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 23 48 48 20 49 49 21 50 50 114.6808 114.9561 112.9098 108.093 108.2437 110.0837 107.7112 114.7363 107.7786 113.97 109.6944 110.2537 107.9586 108.1466 106.5238 132.5294 112.6978 114.7543 118.6368 125.7044 115.6403 109.2868 111.489 110.7767 108.518 108.766 107.9337 110.5423 108.6682 112.8157 108.2801 107.8253 108.5977 124.0376 117.4792 118.4769 119.0777 121.5287 119.3313 118.2917 108.0427 108.2399 108.0888 107.638 105.884 111.4282 109.2275 108.2654 110.2511 110.2466 107.3096 126.0042 118.4416 115.542 118.4213 119.4825 122.0512 122.2073 118.1844 119.5879 120.8395 119.1784 119.9749 122.4596 118.2803 119.2582 120.9103 119.2315 119.8582 110.0232 113.3637 109.765 107.9371 107.8227 107.7516 109.9909 109.6991 113.5889 107.6893 107.9962 107.6822 119.2794 120.1385 120.5768 119.7985 119.9459 120.2554 119.1341 120.2524 120.6134 119.601 120.1501 120.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 3 3 3 19 19 19 3 3 3 18 18 18 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 6 6 6 2 2 26 26 4 4 9 9 4 4 8 8 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 12 12 12 33 33 33 34 34 34 11 11 33 33 34 34 10 10 35 35 36 36 8 8 10 10 9 9 11 11 8 8 37 37 9 9 38 38 12 12 39 39 13 13 40 40 14 14 47 47 15 15 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 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 20 20 20 20 21 21 21 3 3 3 3 3 3 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 2 24 25 2 24 25 41 42 43 41 42 43 44 45 46 44 45 46 1 24 25 1 24 25 1 24 25 5 26 5 26 5 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 9 8 9 12 14 12 14 13 15 13 15 10 16 10 16 20 37 20 37 11 17 11 17 21 38 21 38 13 35 36 13 35 36 13 35 36 8 16 8 16 8 16 9 17 9 17 9 17 22 39 22 39 23 40 23 40 22 47 22 47 23 48 23 48 20 49 20 49 21 50 21 50 16 49 16 49 17 50 17 -108.783 130.0497 13.0445 117.8713 -3.2959 -120.3012 50.5657 -70.3977 169.0623 -175.1421 63.8945 -56.6455 -52.1949 -170.4687 68.9758 173.6437 55.3699 -65.1856 -174.3315 -52.204 62.6849 -57.9288 64.1987 179.0876 59.6415 -178.231 -63.3421 -91.1656 90.5185 152.0863 -26.2296 32.0831 -146.2328 57.7009 -62.2588 177.5225 174.3506 54.391 -65.8277 -61.3376 178.7027 58.4841 178.8418 -62.4618 58.0251 56.6656 175.3621 -64.151 -63.3001 55.3963 175.8832 -179.203 2.4329 -0.9139 -179.2779 131.9914 -48.9399 -49.4822 129.5866 -112.9952 69.895 68.5975 -108.5123 -2.1146 179.2194 178.8253 0.1593 -179.4914 -1.1417 -0.3694 177.9803 -1.754 -179.3626 175.4203 -2.1884 178.8875 -0.1384 1.7849 -177.241 63.9027 -58.1491 -174.6969 -59.2028 178.7454 62.1976 -173.4343 64.5139 -52.0339 -6.677 172.0229 116.4054 -64.8947 -129.6422 49.0577 -71.9285 105.6154 49.5299 -132.9262 167.8313 -14.6248 -0.0007 179.4943 -178.8046 0.6904 1.0288 -179.0469 -176.4898 3.4345 0.4092 179.5791 -177.918 1.2518 -0.1853 180.0049 178.8329 -0.9769 0.0376 -179.8488 -179.4526 0.661 0.5749 -179.9835 -179.349 0.0926 -0.2358 179.6502 -179.4019 0.4841 -0.9991 179.5599 178.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532634 0.000000 1.461199 1.554103 0.000000 3.809357 1.520890 2.470972 0.000000 4.682827 2.575547 3.350660 1.347470 0.000000 3.093699 1.542243 2.550877 2.464501 3.723585 0.000000 2.971491 1.543466 2.538721 2.562229 3.049156 2.500444 0.000000 6.015973 3.910510 4.605204 2.448972 1.487052 4.828932 4.503679 0.000000 4.671718 2.940938 3.612403 2.403966 1.478172 4.304773 2.671025 2.616396 0.000000 7.604245 5.370420 6.393127 4.249845 3.120158 6.246141 5.240177 2.613446 3.153191 0.000000 6.765731 4.559854 5.733804 3.800140 2.888149 5.400853 4.094048 3.123499 2.524211 1.529172 0.000000 7.231234 5.020702 5.873237 3.637767 2.549930 5.879169 5.323911 1.412562 3.197068 1.518633 2.626640 0.000000 5.772195 3.932427 4.847496 3.445652 2.489943 5.089863 3.267236 3.240099 1.404878 2.514998 1.507195 3.226067 0.000000 6.303596 4.458239 4.842799 2.988533 2.487874 5.239899 5.394128 1.412707 3.759139 3.872035 4.528391 2.430290 4.592577 0.000000 4.053586 3.139771 3.239582 3.086584 2.506305 4.659686 2.759398 3.688325 1.403049 4.434238 3.810801 4.417875 2.428016 4.556151 0.000000 8.442336 6.267376 7.034165 4.804871 3.820381 7.031003 6.699334 2.429246 4.557078 2.477125 3.861421 1.413039 4.575742 2.766315 5.691013 0.000000 6.259318 4.831273 5.584813 4.647699 3.774237 6.024590 3.819513 4.568369 2.423541 3.535843 2.525923 4.462602 1.402129 5.882220 2.788261 5.724882 0.000000 1.462905 3.818814 2.402576 4.867328 5.617776 4.433061 4.304834 6.842515 5.587023 8.600372 7.890042 8.116150 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3.805666 3.195276 4.301427 2.445760 3.719970 3.000760 1.791741 0.000000 3.393071 2.222980 2.826435 2.930877 3.118466 3.498600 1.101914 4.612885 2.618662 5.298984 4.088896 5.424930 3.192444 5.537073 2.707398 6.818540 3.698743 3.460222 4.839707 6.910901 3.307926 7.470160 3.752879 3.830870 2.622358 3.981831 3.745852 4.387283 3.786957 1.784149 1.792119 0.000000 8.545835 6.290158 7.245445 5.119866 3.865809 7.268712 6.194311 3.307456 3.542232 1.109791 2.168137 2.155151 2.752092 4.484139 4.576041 2.796561 3.362755 8.941783 9.717424 4.829969 4.965634 4.135693 4.458934 7.535429 6.854277 5.549138 8.197785 7.623460 6.976965 5.768182 7.266123 5.832098 0.000000 8.627840 6.143333 7.357164 4.962791 4.015962 6.772738 6.142914 3.371982 4.197300 1.108710 2.169937 2.148434 3.473389 4.510780 5.505941 2.674576 4.411430 9.249621 9.709711 4.787301 6.139164 4.030180 5.682422 7.584767 7.229811 5.154418 7.749228 7.074117 6.259491 5.502838 7.182919 6.088008 1.770422 0.000000 6.461015 4.009817 5.376045 3.254668 2.664583 4.675003 3.722846 3.083705 2.757067 2.181712 1.107204 2.899991 2.165216 4.432745 4.132402 4.178547 3.352353 7.040348 7.641570 5.358286 4.864606 5.255474 4.553437 5.842256 5.365891 3.778477 5.520814 5.250015 4.167544 2.993112 4.713384 3.785599 3.084436 2.524038 0.000000 7.786073 5.516960 6.754863 4.831761 3.955524 6.331646 4.919874 4.202159 3.438728 2.168246 1.105952 3.555656 2.164217 5.616421 4.611759 4.660985 2.670027 8.113934 9.080595 6.370080 4.871443 5.967847 4.079371 7.322902 6.539404 5.459266 7.085033 6.981862 5.836384 4.192658 5.844176 4.677873 2.490620 2.426189 1.782612 0.000000 5.628873 4.054619 4.195022 2.762699 2.666669 4.753804 5.269735 2.170602 3.883848 4.804203 5.191716 3.440766 4.999641 1.095731 4.346998 3.883259 6.213130 6.555134 6.118675 2.169522 5.705809 3.427482 6.519034 3.646238 4.138213 2.373280 5.709272 4.353319 5.141351 5.573881 6.155209 5.348739 5.393850 5.459536 4.978537 6.293793 0.000000 4.329354 3.553156 3.219673 3.247002 2.755197 5.079518 3.762973 3.738065 2.172787 5.168800 4.695346 4.732975 3.441086 4.217232 1.095621 5.847167 3.909708 4.329419 5.452622 5.452399 2.178420 6.168077 3.438697 3.638437 2.234773 4.120734 5.602660 5.424027 5.651227 4.446145 4.515922 3.045572 5.368761 6.220754 4.861804 5.571066 3.924358 0.000000 9.573427 7.238969 8.142919 5.779108 4.758724 7.915080 7.655264 3.439762 5.203262 2.636780 4.174710 2.169183 4.968910 3.885947 6.260872 1.098071 5.900004 10.276410 10.468587 3.426707 7.018978 2.168310 6.867435 8.073490 7.928665 5.697554 8.985539 7.909770 7.612226 7.270276 8.747685 7.548599 2.693295 2.490898 4.564685 4.701651 4.981324 6.703766 0.000000 7.845192 6.119882 6.956061 5.696680 4.693045 7.303785 5.241197 5.245256 3.442949 3.730562 2.775450 4.865938 2.172734 6.598214 3.911472 6.001906 1.097133 7.736033 9.267114 7.470881 3.438264 7.211927 2.179162 7.691457 6.411838 6.601584 7.878304 8.060979 7.096095 4.873427 6.042662 4.522699 3.437338 4.413962 3.637754 2.427225 7.109427 5.006794 6.110566 0.000000 2.121983 3.387061 2.686206 4.581868 5.117244 4.336106 2.922826 6.576002 4.763653 7.778627 6.685166 7.651877 5.626115 7.104654 4.154591 8.958466 5.884802 1.102859 3.406052 8.500789 4.518936 9.347401 5.391308 3.687851 2.474932 5.430614 4.008572 5.037541 5.082999 3.957175 2.511142 2.641413 8.248059 8.629235 6.384367 7.295318 6.549514 3.872535 9.810377 6.761383 0.000000 2.176692 4.219710 2.894179 5.251995 5.848347 5.073681 4.334166 7.149255 5.686239 8.785054 7.908200 8.384305 6.795041 7.350493 4.862811 9.559018 7.120500 1.120267 2.807433 8.676130 5.326878 9.706535 6.472365 3.474118 2.614725 5.913855 4.740739 5.447114 6.034627 5.434454 4.027430 4.110719 9.224441 9.691536 7.636744 8.651571 6.591511 4.194704 10.505093 8.097081 1.797858 0.000000 2.121105 4.351747 3.424907 5.721269 6.520508 4.801352 4.161895 7.934919 6.405663 9.343498 8.268364 9.110712 7.319818 8.280373 5.845250 10.371201 7.648935 1.105996 2.690191 9.655598 6.270069 10.631044 7.171573 4.164506 3.599748 6.358626 4.126191 5.350090 5.653122 5.154402 3.428499 4.222470 9.895231 10.137844 7.833712 8.891379 7.576294 5.409310 11.277082 8.503769 1.784991 1.798263 0.000000 2.121710 3.535369 2.702092 4.560767 5.807708 3.118373 4.541244 6.826129 6.539247 8.852936 8.183892 8.166265 7.686363 6.680737 6.480918 9.150691 8.595152 3.405701 1.103785 7.867966 7.548770 9.041633 8.539245 2.414880 3.653383 4.522884 2.678220 2.845655 4.156702 5.343121 4.250786 5.165909 9.650024 9.466268 7.483048 9.048630 5.796995 5.837187 10.166945 9.518033 4.226274 3.831428 3.671827 0.000000 2.119731 4.425304 3.428272 5.713590 6.845617 4.235000 4.938326 8.054025 7.251903 9.882571 9.017773 9.364664 8.332724 8.069087 6.953659 10.466161 9.009192 2.679268 1.106028 9.335176 7.765732 10.473447 8.756876 3.578349 4.129271 5.937049 3.468478 4.329854 5.215131 5.844290 4.319867 5.408587 10.602412 10.565126 8.384112 9.784228 7.206571 6.335351 11.457488 9.912771 3.671027 3.119687 2.436043 1.784247 0.000000 2.178748 4.286535 2.890289 5.222779 6.228954 4.457647 5.146504 7.275550 6.706494 9.396058 8.750583 8.668182 7.970420 7.065322 6.269259 9.651334 8.697598 2.820598 1.120135 8.257600 7.185061 9.493049 8.355272 2.641169 3.370683 5.382792 4.096969 4.302287 5.556339 6.143657 4.877006 5.428726 10.039656 10.162365 8.238406 9.642535 6.096200 5.442582 10.697135 9.701331 3.836125 2.712537 3.153823 1.799171 1.797387 0.000000 8.093447 6.445721 6.681870 5.042415 4.685216 6.944157 7.608698 3.468664 5.789069 5.483959 6.450520 3.955451 6.591402 2.175434 6.357930 3.432568 7.769379 9.039878 8.451233 1.095723 7.572429 2.185025 8.212812 6.046570 6.612365 4.463032 7.958459 6.404342 7.137996 7.733449 8.546056 7.679127 5.900858 5.857093 6.387570 7.456392 2.499325 6.058577 4.339704 8.507349 9.034399 9.014086 10.060839 8.014330 9.541327 8.344547 0.000000 5.901453 5.474833 5.215067 5.417878 4.723448 7.016855 5.011794 5.645953 3.451043 6.124985 5.448991 6.201055 3.934856 6.386332 2.178282 7.319886 3.439827 5.304053 7.163004 7.482795 1.095832 7.904036 2.181490 5.886048 4.187023 6.419155 7.358055 7.591139 7.469710 5.568052 5.568668 3.950053 5.958041 7.199959 5.942242 5.950626 6.299324 2.507879 7.932855 4.347694 4.525365 5.086361 6.182630 7.779641 7.821380 7.166974 8.175502 0.000000 9.795772 7.735437 8.329387 6.207405 5.461958 8.284712 8.577072 3.955365 6.289528 4.677864 6.064085 3.467304 6.576574 3.433696 7.116869 2.177088 7.639548 10.653127 10.396240 2.185421 8.106125 1.095731 8.348967 7.931817 8.179907 5.795648 9.373727 7.953012 8.188632 8.420716 9.626986 8.564911 4.867949 4.727273 6.231208 6.834579 4.340970 7.184728 2.497298 8.099281 10.424231 10.731412 11.688629 9.985221 11.460935 10.433641 2.528895 8.859833 0.000000 7.498925 6.510917 6.800428 6.352515 5.439278 7.936974 5.631984 6.224906 3.937884 5.581378 4.743520 6.259743 3.451793 7.336178 3.440855 7.391677 2.181264 6.976271 8.911480 8.320980 2.181436 8.345735 1.095881 7.595147 5.970021 7.387637 8.333095 8.685176 8.060218 5.737282 6.244011 4.598497 5.200023 6.500458 5.484333 4.772900 7.577566 4.347399 7.698125 2.510886 5.983307 7.062258 7.726843 9.424684 9.499330 9.148011 9.215165 2.517469 9.258207 0.000000 0.3562546 0.1830474 0.1429250 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= 277 277 277 277 277 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 16465 LenP2D= 51556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.81D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 277 277 277 277 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -907.505474158163 -907.668120011650 -0.162645853487 -907.926400892227 -0.258280880577 -907.928179808621 -0.001778916394 -907.939814409276 -0.011634600655 -907.940796495492 -0.000982086216 -907.940847064921 -0.000050569429 -907.940865004060 -0.000017939139 -907.941007019284 -0.000142015224 -907.941019802882 -0.000012783598 -907.941018392575 0.000001410307 -907.941020093241 -0.000001700667 -907.941020110050 -0.000000016809 -907.941020110533 -0.000000000482 -907.941020110693 -0.000000000160 -907.941020110761 -0.000000000068 -907.941020111 16 9.044987941421e+02 -6.005673937102e+03 2.244448387936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04515878e-01 -2.05850811e-01 6.57857916e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 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 0.002926828 0.003748348 0.002673575 0.001991967 0.010292694 -0.005370674 0.002995326 -0.007632396 0.006183167 0.015492912 -0.017110176 -0.000703358 -0.001052621 0.002237864 0.007000765 -0.024371679 -0.007292344 0.020621504 0.032386037 0.001212596 0.028863327 0.005752275 0.007221272 -0.004645796 -0.017115242 -0.001064131 -0.014148046 -0.002263119 -0.003898686 0.006202588 0.005731896 0.003511135 -0.003108011 -0.008260905 0.004631026 -0.000573131 -0.004952993 0.006700070 0.005889097 0.004508928 -0.005961593 -0.000742736 -0.015516433 0.006788300 -0.017321225 -0.000875450 0.003334917 0.002645607 -0.002941730 0.003236041 0.004224377 0.002356736 0.009467739 -0.005192563 0.038446660 0.010278052 -0.004958231 0.007911874 -0.012400487 -0.004922013 0.004530011 0.001866997 -0.009935343 -0.016327092 0.001143876 0.000537570 0.004691460 0.013034606 -0.000515499 -0.003724528 -0.016368099 0.001403338 -0.005600570 0.010598891 -0.005316157 -0.002355398 -0.006328724 0.002661570 0.006916001 0.001171457 -0.004300114 0.003706810 -0.005043822 -0.001899045 -0.008657635 0.000634403 0.001948985 -0.008915732 0.003315031 -0.006141864 0.007574918 -0.005659522 0.006094934 -0.009652555 0.002732754 -0.007510444 -0.001427390 0.006006724 -0.003035366 -0.007165211 0.000037654 0.001956494 0.000615947 -0.007537085 0.003648619 -0.001972635 0.005063099 0.001832215 0.006359364 0.001337462 -0.000349504 0.003505026 -0.009482724 0.000339797 -0.003412653 0.004796201 0.003011366 -0.003959954 0.003535370 0.004562827 -0.004673886 0.002369116 -0.004359654 0.000278508 -0.014345856 -0.005311088 0.005581116 0.000627075 0.002119932 -0.008048106 -0.001717575 0.007292008 0.006748297 0.000216512 -0.006716934 -0.007988700 -0.008583380 0.005171380 0.000095231 -0.006105424 -0.003131571 0.004916319 0.000986633 -0.004421120 -0.006540724 -0.002340075 -0.001064576 0.001752493 0.006738181 -0.001190977 0.038446660 0.008333450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.996073203626 -907.996088898472 -0.000015694846 -907.996088555702 0.000000342770 -907.996088976761 -0.000000421059 -907.996088996026 -0.000000019265 -907.996088998587 -0.000000002560 -907.996088998924 -0.000000000337 -907.996088998958 -0.000000000034 -907.996088999 8 9.030429351836e+02 -5.908753567076e+03 2.196832933790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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 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 -13.982555 -9.912049 -9.911186 -9.910775 -9.908732 -9.908102 -9.907819 -9.907156 -9.906831 -9.905608 -9.902378 -9.901557 -9.900535 -9.900369 -9.900124 -9.899108 -9.898091 -9.896769 -9.896685 -9.896216 -9.893204 -9.869123 -9.864425 -0.827761 -0.789631 -0.769434 -0.737578 -0.720169 -0.705257 -0.679865 -0.669124 -0.647074 -0.632731 -0.629112 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15930 0.83106 0.82317 0.71346 0.89755 0.92200 1.21140 0.06765 0.05247 0.41794 1.17440 0.81389 0.72643 0.52744 0.84467 0.86718 0.85058 -0.00893 -0.09311 -0.03206 1.17439 0.81408 0.72964 0.67892 0.78219 0.93884 0.88879 0.01881 0.24677 0.16831 1.17446 0.81380 0.74872 0.58544 0.89215 0.89464 0.78709 0.04128 0.20828 0.19543 1.17435 0.81374 0.74409 0.51134 0.89480 0.88631 0.81338 -0.04094 -0.14002 0.17582 1.17427 0.81423 0.72462 0.72517 0.93089 0.88914 0.88006 0.25018 0.19675 0.17866 1.17424 0.81421 0.72122 0.73976 0.92293 0.86788 0.91970 0.22426 0.14741 0.24566 1.17438 0.81371 0.74926 0.50279 0.89965 0.89105 0.79710 -0.12633 -0.02809 0.17579 1.17435 0.81365 0.74878 0.51489 0.82583 0.90075 0.87397 0.12898 -0.15600 -0.02395 1.17427 0.81413 0.72317 0.65872 0.88092 0.87500 0.91270 0.15918 0.16098 0.18872 1.17423 0.81411 0.71641 0.72389 0.86825 0.92642 0.88970 0.11196 0.24209 0.16378 1.17441 0.81381 0.75306 0.45095 0.91310 0.87356 0.78215 -0.18037 -0.01305 0.16402 1.17439 0.81378 0.75342 0.43271 0.81490 0.91540 0.85156 0.09336 -0.16684 -0.01812 1.17440 0.81397 0.75290 0.55022 0.93647 0.88501 0.78816 0.15232 0.12183 0.22214 1.17439 0.81393 0.75132 0.55822 0.81215 0.93022 0.87091 0.22763 0.13901 0.13926 1.17438 0.81401 0.75068 0.55171 0.92332 0.90031 0.79238 0.13175 0.08980 0.23351 1.17439 0.81400 0.75061 0.55818 0.81984 0.92444 0.86883 0.21895 0.15359 0.15896 1.17431 0.81434 0.73456 0.69485 0.90925 0.86963 0.89286 0.20371 0.15688 0.19177 1.17431 0.81434 0.73483 0.69091 0.91564 0.82187 0.93318 0.21015 0.12024 0.22144 1.17440 0.81414 0.75302 0.52966 0.91363 0.90811 0.78755 -0.02551 0.16721 0.23326 1.17440 0.81413 0.75270 0.53408 0.81721 0.91086 0.87942 0.21748 -0.02260 0.18219 1.17441 0.81414 0.75365 0.53584 0.93203 0.89430 0.78078 0.11089 0.05436 0.20606 1.17441 0.81414 0.75391 0.53712 0.80903 0.93179 0.86340 0.16091 0.11006 0.08389 0.51607 0.26567 0.51725 0.26473 0.51579 0.25684 0.50828 0.24599 0.51287 0.29222 0.51092 0.27436 0.51081 0.28317 0.50984 0.25825 0.51300 0.24782 0.51092 0.25367 0.51253 0.26559 0.51015 0.26080 0.51453 0.27411 0.51704 0.23310 0.51691 0.24493 0.51705 0.25248 0.51667 0.24680 0.51498 0.23984 0.50950 0.29967 0.51363 0.26528 0.51483 0.25140 0.51347 0.26608 0.50959 0.29805 0.51635 0.25775 0.51628 0.25657 0.51649 0.25723 0.51623 0.26001 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 N 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 -0.096005 0.329506 -0.440751 -0.341296 0.167121 -0.763965 -0.777269 0.150693 0.198746 -0.547812 -0.630835 0.268355 0.335441 -0.397411 -0.417020 -0.361840 -0.441800 -0.642149 -0.636894 -0.255459 -0.259873 -0.256461 -0.238655 0.218265 0.218021 0.227374 0.245728 0.194910 0.214726 0.206020 0.231908 0.239172 0.235411 0.221885 0.229047 0.211360 0.249853 0.238167 0.230469 0.236532 0.245179 0.190833 0.221091 0.233770 0.220456 0.192365 0.225906 0.227152 0.226277 0.223757 0.00000 1.38395420e-01 3.41527826e-02 -1.31249117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3518 0.0868 -0.3336 0.4925 -129.4760 -129.0441 -140.1298 -4.2810 -7.2689 2.7637 3.4073 3.8392 -7.2465 -4.2810 -7.2689 2.7637 -62.7984 25.5910 -9.4060 -24.0007 -6.7383 -8.7219 -7.0352 15.5556 -16.5496 -18.2590 -6300.8362 -2988.0713 -1157.6669 260.0673 -101.7492 260.9992 178.4326 -109.1859 177.4218 -1605.4610 -1378.4842 -713.9465 108.5153 -15.5016 103.7188 0 -907.996089 8.036E-9 1.207E-5 2.5332418,2.8543449,-5.3875866,-3.1827981,-5.4042653,2.0547642 C01[X(C22H27N1)] 0.1383954 0.0341528 -0.1312491 @ 0.000016799 0.000030419 -0.000031042 0.000028189 0.000008915 -0.000012852 0.000005527 -0.000021136 0.000025063 -0.000047639 0.000007329 -0.000019319 0.000040533 -0.000010042 0.000021316 0.000004067 0.000007170 -0.000004772 -0.000017149 -0.000028626 -0.000007988 -0.000031123 0.000013197 0.000013171 -0.000019127 0.000007470 0.000008196 -0.000010303 0.000026175 0.000012478 -0.000009308 -0.000008057 -0.000001882 0.000034723 -0.000016466 -0.000021773 0.000005271 0.000005032 -0.000007000 -0.000008027 -0.000000336 -0.000003208 0.000006659 -0.000010433 0.000006746 -0.000001263 -0.000011118 -0.000008218 -0.000001931 -0.000008587 0.000001733 -0.000000807 -0.000027612 0.000029997 -0.000025924 0.000035605 0.000012936 0.000012759 0.000002445 -0.000003461 -0.000005279 0.000007675 0.000003919 -0.000008012 0.000009801 0.000006130 0.000001867 0.000000203 0.000003432 -0.000000170 0.000010865 -0.000013799 -0.000009036 -0.000001485 0.000002725 0.000004291 -0.000003164 -0.000007086 0.000003357 -0.000002201 -0.000001749 -0.000000946 -0.000000229 0.000001373 -0.000000794 -0.000006135 0.000001507 0.000001591 -0.000000977 -0.000003008 0.000010131 -0.000002597 -0.000001468 0.000001623 0.000006714 0.000003588 -0.000002420 -0.000004179 0.000005410 0.000006650 -0.000007516 0.000003003 0.000000980 -0.000003372 -0.000000350 0.000002477 -0.000002303 0.000002952 -0.000001372 -0.000001469 -0.000003085 -0.000000525 0.000002700 -0.000001905 0.000001223 0.000002502 -0.000001506 -0.000000436 0.000000398 0.000002993 -0.000004179 0.000000647 0.000002963 0.000004586 0.000002630 -0.000001773 0.000003109 0.000004432 0.000001816 0.000002793 -0.000002803 -0.000000946 0.000002259 -0.000006315 -0.000009941 -0.000001749 -0.000011506 -0.000010752 0.000001638 0.000001766 -0.000001062 0.000004172 0.000001357 0.000006129 0.000001853 0.000003383 -0.000005007 -0.000001606 -0.000000167 0.000005376 278.2420999999998 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000049402 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 278.2420999999998 0 1 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27220.inp" -scrdir="/scratch/" chk=000049402-Freq.chk nprocshared=8 mem=31GB #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 000049402 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000047 0.028351 0.010981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.352264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.8816632967 284 660 284 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.567776 0.000000 1.481195 1.580368 0.000000 3.864837 1.531628 2.519304 0.000000 4.860749 2.658393 3.469856 1.371550 0.000000 3.002448 1.555418 2.540860 2.492931 3.802632 0.000000 3.054105 1.550085 2.565686 2.595291 3.201267 2.508875 0.000000 6.168753 3.977072 4.718183 2.478578 1.509304 4.860274 4.662132 0.000000 5.145398 3.284900 3.924021 2.557385 1.501682 4.670551 3.185491 2.548444 0.000000 7.880020 5.494264 6.581433 4.299016 3.178139 6.335278 5.489398 2.642773 3.185892 0.000000 6.999933 4.670206 5.863042 3.825967 2.875693 5.559339 4.306236 3.120948 2.526287 1.550295 0.000000 7.436166 5.116796 6.021885 3.683838 2.596672 5.932973 5.533641 1.430802 3.148714 1.534722 2.648423 0.000000 6.234829 4.242922 5.133699 3.582700 2.521930 5.464133 3.758044 3.204339 1.423723 2.533996 1.516531 3.187388 0.000000 6.374779 4.480847 4.906966 3.004779 2.509832 5.202193 5.505335 1.426367 3.681656 3.912123 4.542757 2.455175 4.556926 0.000000 4.865099 3.699577 3.782679 3.321708 2.546999 5.237306 3.558902 3.569012 1.416732 4.441553 3.827709 4.302993 2.451579 4.387594 0.000000 8.613336 6.342516 7.164046 4.844132 3.869193 7.040383 6.896910 2.450517 4.493267 2.501437 3.909525 1.421466 4.529850 2.787894 5.521462 0.000000 6.915788 5.263432 5.978359 4.834164 3.819975 6.557157 4.497549 4.505872 2.451668 3.532881 2.564773 4.378108 1.414644 5.802029 2.814346 5.605040 0.000000 1.474165 3.553341 2.488096 4.803057 5.529528 4.271095 3.505721 6.921572 5.421011 8.414383 7.421291 8.117272 6.427616 7.250708 4.824161 9.357574 6.817962 0.000000 1.473515 3.634356 2.491373 4.786071 5.906252 3.603011 4.395848 7.053169 6.401335 9.005367 8.244848 8.396627 7.562655 7.002872 6.128967 9.457207 8.320710 2.456747 0.000000 7.725705 5.851733 6.269717 4.366729 3.828646 6.445989 6.877444 2.481536 4.890372 4.388512 5.377057 2.859828 5.581133 1.408052 5.597112 2.433222 6.774435 8.624097 8.257502 0.000000 5.727426 4.848587 4.882516 4.653285 3.844747 6.379432 4.347110 4.775266 2.461279 5.077668 4.353744 5.246329 2.839113 5.672647 1.413414 6.430731 2.443779 5.351548 7.057074 6.787676 0.000000 8.758653 6.669108 7.289445 5.138324 4.366297 7.279168 7.487966 2.859715 5.223609 3.831646 5.119845 2.480661 5.570714 2.434620 6.084848 1.408530 6.690236 9.598390 9.417344 1.413503 7.121989 0.000000 6.698092 5.523439 5.878830 5.276394 4.343440 6.961309 4.758047 5.161934 2.842036 4.710799 3.862175 5.283037 2.461049 6.282811 2.445507 6.473701 1.414246 6.341479 8.101147 7.312471 1.413288 7.396436 0.000000 2.129384 2.193513 1.110026 2.664976 3.682336 2.783045 3.511996 4.657949 4.433826 6.843552 6.348623 6.051020 5.729942 4.522505 4.351614 7.034982 6.692845 3.285275 2.494932 5.792460 5.571122 6.948870 6.632806 0.000000 2.136363 2.195917 1.109903 2.755172 3.279597 3.497539 2.810236 4.542447 3.398966 6.338202 5.647399 5.809857 4.682530 4.796190 2.922510 6.966965 5.374592 2.513197 3.233964 6.160937 3.954728 7.135225 5.082026 1.779003 0.000000 4.345162 2.205633 3.051410 1.102573 2.088837 2.536209 3.491032 2.577010 3.503320 4.647803 4.442501 3.793570 4.460048 2.687044 4.303002 4.721037 5.786269 5.485779 4.978516 3.911142 5.672993 4.790890 6.300658 2.818794 3.488581 0.000000 2.605635 2.184746 2.738413 3.454686 4.729901 1.104189 2.741847 5.890826 5.410258 7.295203 6.390395 6.972134 6.185946 6.232050 5.801362 8.116490 7.142355 3.824005 3.081053 7.497533 6.823271 8.363630 7.429414 3.114603 3.757239 3.596824 0.000000 3.375245 2.215486 2.811834 2.707542 4.068720 1.107626 3.494189 4.875684 5.173374 6.668882 6.123057 6.031539 6.087754 4.916836 5.729413 6.977902 7.272263 4.791071 3.592994 6.054744 6.983921 7.008169 7.668446 2.596964 3.815092 2.318441 1.795256 0.000000 4.012610 2.205002 3.519544 2.790635 3.938448 1.105701 2.741005 4.878578 4.812133 5.976901 5.169080 5.739682 5.349097 5.384367 5.618631 6.837074 6.481392 5.171703 4.669335 6.548052 6.713974 7.204728 7.089781 3.804185 4.362598 2.773961 1.796481 1.789866 0.000000 4.076198 2.197430 3.535998 2.841768 3.293694 2.776809 1.105862 4.613910 3.309465 4.994784 3.711288 5.252830 3.504142 5.620628 4.029620 6.619217 4.307717 4.578919 5.336986 6.915289 4.756561 7.351314 4.871836 4.362217 3.812406 3.639539 3.142892 3.791206 2.547773 0.000000 2.709488 2.172577 2.801292 3.522649 4.271028 2.680807 1.104933 5.730233 4.229912 6.565789 5.326786 6.631073 4.767648 6.491108 4.412012 7.985566 5.351381 3.026295 4.004312 7.871605 5.052148 8.541339 5.481864 3.805667 3.195277 4.301428 2.445760 3.719971 3.000760 1.791741 0.000000 3.393071 2.222980 2.826435 2.930877 3.118467 3.498600 1.101914 4.612885 2.618662 5.298985 4.088896 5.424929 3.192444 5.537073 2.707398 6.818540 3.698742 3.460223 4.839707 6.910901 3.307926 7.470160 3.752879 3.830871 2.622358 3.981831 3.745853 4.387284 3.786957 1.784149 1.792119 0.000000 8.545835 6.290158 7.245445 5.119866 3.865808 7.268712 6.194310 3.307456 3.542232 1.109791 2.168137 2.155151 2.752092 4.484139 4.576041 2.796561 3.362755 8.941783 9.717424 4.829969 4.965634 4.135694 4.458934 7.535429 6.854276 5.549137 8.197785 7.623460 6.976965 5.768182 7.266123 5.832098 0.000000 8.627840 6.143333 7.357164 4.962791 4.015961 6.772738 6.142914 3.371981 4.197299 1.108710 2.169936 2.148433 3.473388 4.510780 5.505941 2.674576 4.411430 9.249621 9.709710 4.787301 6.139163 4.030181 5.682422 7.584768 7.229811 5.154417 7.749228 7.074117 6.259490 5.502837 7.182918 6.088007 1.770422 0.000000 6.461015 4.009817 5.376044 3.254668 2.664583 4.675002 3.722845 3.083704 2.757067 2.181712 1.107204 2.899990 2.165216 4.432744 4.132401 4.178547 3.352352 7.040348 7.641569 5.358285 4.864606 5.255473 4.553437 5.842256 5.365890 3.778477 5.520814 5.250015 4.167543 2.993112 4.713384 3.785599 3.084436 2.524037 0.000000 7.786073 5.516960 6.754863 4.831761 3.955524 6.331646 4.919874 4.202159 3.438728 2.168246 1.105952 3.555655 2.164217 5.616421 4.611759 4.660985 2.670027 8.113934 9.080595 6.370079 4.871443 5.967847 4.079371 7.322902 6.539404 5.459266 7.085033 6.981863 5.836384 4.192658 5.844176 4.677873 2.490620 2.426189 1.782612 0.000000 5.628872 4.054618 4.195022 2.762699 2.666668 4.753803 5.269734 2.170601 3.883848 4.804203 5.191715 3.440766 4.999641 1.095731 4.346998 3.883260 6.213129 6.555134 6.118675 2.169522 5.705809 3.427482 6.519033 3.646238 4.138212 2.373280 5.709272 4.353319 5.141350 5.573880 6.155209 5.348739 5.393850 5.459535 4.978536 6.293792 0.000000 4.329354 3.553156 3.219673 3.247002 2.755197 5.079518 3.762972 3.738065 2.172787 5.168801 4.695346 4.732975 3.441086 4.217231 1.095620 5.847168 3.909708 4.329418 5.452622 5.452399 2.178420 6.168076 3.438697 3.638437 2.234772 4.120734 5.602660 5.424026 5.651227 4.446145 4.515923 3.045573 5.368761 6.220754 4.861804 5.571066 3.924358 0.000000 9.573427 7.238969 8.142918 5.779108 4.758723 7.915080 7.655263 3.439761 5.203262 2.636779 4.174709 2.169183 4.968909 3.885947 6.260871 1.098070 5.900004 10.276409 10.468587 3.426707 7.018978 2.168311 6.867434 8.073490 7.928665 5.697553 8.985539 7.909769 7.612226 7.270275 8.747685 7.548598 2.693294 2.490898 4.564684 4.701650 4.981324 6.703766 0.000000 7.845192 6.119882 6.956061 5.696680 4.693045 7.303785 5.241196 5.245256 3.442949 3.730563 2.775451 4.865938 2.172735 6.598215 3.911472 6.001907 1.097133 7.736033 9.267114 7.470881 3.438264 7.211928 2.179162 7.691458 6.411837 6.601583 7.878303 8.060979 7.096095 4.873427 6.042662 4.522698 3.437338 4.413963 3.637754 2.427224 7.109427 5.006794 6.110565 0.000000 2.121983 3.387060 2.686205 4.581868 5.117244 4.336105 2.922825 6.576002 4.763653 7.778627 6.685166 7.651876 5.626114 7.104653 4.154590 8.958466 5.884801 1.102859 3.406051 8.500788 4.518935 9.347400 5.391308 3.687851 2.474932 5.430613 4.008572 5.037540 5.082998 3.957175 2.511142 2.641413 8.248058 8.629235 6.384366 7.295318 6.549513 3.872535 9.810376 6.761383 0.000000 2.176691 4.219709 2.894178 5.251995 5.848347 5.073680 4.334165 7.149256 5.686239 8.785054 7.908200 8.384305 6.795041 7.350493 4.862810 9.559018 7.120499 1.120266 2.807433 8.676130 5.326878 9.706535 6.472365 3.474118 2.614726 5.913855 4.740739 5.447114 6.034626 5.434454 4.027430 4.110720 9.224441 9.691536 7.636743 8.651570 6.591510 4.194704 10.505093 8.097080 1.797857 0.000000 2.121105 4.351748 3.424907 5.721269 6.520509 4.801351 4.161895 7.934920 6.405663 9.343499 8.268365 9.110712 7.319818 8.280373 5.845249 10.371201 7.648935 1.105997 2.690191 9.655598 6.270069 10.631044 7.171573 4.164506 3.599749 6.358626 4.126191 5.350091 5.653122 5.154403 3.428500 4.222471 9.895232 10.137844 7.833713 8.891380 7.576294 5.409311 11.277082 8.503769 1.784992 1.798263 0.000000 2.121710 3.535368 2.702091 4.560766 5.807708 3.118373 4.541243 6.826129 6.539247 8.852936 8.183891 8.166264 7.686362 6.680737 6.480916 9.150691 8.595151 3.405701 1.103785 7.867966 7.548769 9.041631 8.539245 2.414879 3.653383 4.522884 2.678220 2.845655 4.156702 5.343121 4.250786 5.165909 9.650023 9.466267 7.483047 9.048630 5.796995 5.837186 10.166944 9.518032 4.226274 3.831428 3.671827 0.000000 2.119731 4.425304 3.428272 5.713590 6.845617 4.234999 4.938326 8.054025 7.251903 9.882571 9.017773 9.364663 8.332723 8.069087 6.953659 10.466161 9.009192 2.679268 1.106027 9.335176 7.765732 10.473446 8.756876 3.578349 4.129271 5.937049 3.468478 4.329854 5.215131 5.844290 4.319867 5.408587 10.602412 10.565125 8.384112 9.784228 7.206570 6.335350 11.457488 9.912771 3.671027 3.119687 2.436043 1.784247 0.000000 2.178748 4.286534 2.890289 5.222778 6.228954 4.457646 5.146504 7.275550 6.706494 9.396058 8.750582 8.668182 7.970419 7.065322 6.269258 9.651334 8.697597 2.820598 1.120136 8.257599 7.185061 9.493048 8.355271 2.641168 3.370683 5.382792 4.096969 4.302287 5.556338 6.143657 4.877007 5.428726 10.039655 10.162365 8.238406 9.642535 6.096199 5.442582 10.697135 9.701331 3.836125 2.712538 3.153823 1.799171 1.797387 0.000000 8.093447 6.445721 6.681870 5.042415 4.685216 6.944157 7.608697 3.468663 5.789069 5.483959 6.450519 3.955451 6.591401 2.175433 6.357929 3.432568 7.769378 9.039878 8.451234 1.095723 7.572428 2.185025 8.212812 6.046569 6.612365 4.463031 7.958459 6.404341 7.137996 7.733449 8.546056 7.679127 5.900858 5.857093 6.387569 7.456392 2.499325 6.058577 4.339704 8.507349 9.034398 9.014085 10.060839 8.014329 9.541326 8.344546 0.000000 5.901453 5.474834 5.215067 5.417878 4.723448 7.016855 5.011794 5.645953 3.451042 6.124985 5.448991 6.201055 3.934856 6.386332 2.178282 7.319886 3.439827 5.304053 7.163004 7.482795 1.095832 7.904036 2.181489 5.886048 4.187024 6.419155 7.358056 7.591139 7.469710 5.568053 5.568668 3.950054 5.958041 7.199959 5.942242 5.950626 6.299323 2.507880 7.932855 4.347694 4.525365 5.086361 6.182630 7.779641 7.821381 7.166974 8.175501 0.000000 9.795772 7.735437 8.329387 6.207405 5.461957 8.284712 8.577071 3.955364 6.289528 4.677864 6.064084 3.467305 6.576574 3.433696 7.116869 2.177088 7.639548 10.653127 10.396240 2.185421 8.106125 1.095731 8.348967 7.931817 8.179906 5.795648 9.373727 7.953012 8.188632 8.420715 9.626986 8.564911 4.867949 4.727274 6.231208 6.834579 4.340970 7.184728 2.497299 8.099281 10.424230 10.731411 11.688629 9.985220 11.460934 10.433641 2.528895 8.859832 0.000000 7.498925 6.510918 6.800428 6.352515 5.439278 7.936973 5.631984 6.224906 3.937884 5.581378 4.743521 6.259742 3.451793 7.336178 3.440855 7.391677 2.181264 6.976272 8.911480 8.320979 2.181436 8.345735 1.095881 7.595148 5.970020 7.387637 8.333095 8.685176 8.060218 5.737282 6.244011 4.598497 5.200022 6.500458 5.484332 4.772899 7.577565 4.347400 7.698124 2.510885 5.983307 7.062258 7.726844 9.424684 9.499331 9.148011 9.215164 2.517469 9.258207 0.000000 C22H27N 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 0 278.2420999999998 AuxInfo=1/0/N:6,7,18,19,22,23,20,21,16,17,14,15,10,11,4,3,12,13,8,9,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50NCCC3C3CCC3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s2;s5;s5;;s10;s8s10;s9s11;s8;s9;s12;s13;s1;s1;s14;s15;s16s20;s17s21;s3;s3;s4;s6;s6;s6;s7;s7;s7;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3562546 0.1830474 0.1429250 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= 18528 NPrTT= 93229 LenC2= 16465 LenP2D= 51556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.81D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 277 277 277 277 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -907.595610754983 -907.745683846844 -0.150073091861 -907.982518354639 -0.236834507795 -907.977219764027 0.005298590612 -907.994150197443 -0.016930433416 -907.996032366116 -0.001882168673 -907.996082899592 -0.000050533476 -907.996092899574 -0.000009999982 -907.996108669633 -0.000015770059 -907.996109079871 -0.000000410238 -907.996109199844 -0.000000119973 -907.996109394657 -0.000000194813 -907.996109420130 -0.000000025473 -907.996109422052 -0.000000001922 -907.996109422425 -0.000000000372 -907.996109422466 -0.000000000041 -907.996109422 16 9.030428095092e+02 -5.908753331452e+03 2.196832749224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770175. IVT= 265070 IEndB= 265070 NGot= 4160749568 MDV= 3341553814 LenX= 3341553814 LenY= 3341472717 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= 40470 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519651. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.82D+02 1.13D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.07D+02 1.74D+00. 150 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.56D-01 3.67D-02. 150 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.71D-05 6.26D-04. 74 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D-08 8.60D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.55D-12 6.86D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.62D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 680 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.283 4.781 259.127 -14.862 8.582 184.830 481.770 -13.179 468.744 -45.895 28.582 348.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4799.400S 2017-05-17T06:38:29.000+02:00 -13.98256 -9.91206 -9.91119 -9.91077 -9.90872 -9.90809 -9.90782 -9.90716 -9.90684 -9.90561 -9.90238 -9.90156 -9.90054 -9.90037 -9.90013 -9.89911 -9.89810 -9.89678 -9.89669 -9.89622 -9.89321 -9.86913 -9.86442 -0.82776 -0.78963 -0.76944 -0.73758 -0.72017 -0.70526 -0.67987 -0.66912 -0.64707 -0.63273 -0.62911 -0.61991 -0.60001 -0.57729 -0.56675 -0.53962 -0.53324 -0.52569 -0.50866 -0.49457 -0.46655 -0.44752 -0.43707 -0.41888 -0.41712 -0.41645 -0.40598 -0.40499 -0.40065 -0.39469 -0.38303 -0.37989 -0.37430 -0.36496 -0.36419 -0.35525 -0.34890 -0.34307 -0.33755 -0.33342 -0.33031 -0.32707 -0.32081 -0.31623 -0.31151 -0.30791 -0.30114 -0.29793 -0.29531 -0.28769 -0.28430 -0.28226 -0.27023 -0.26725 -0.23976 -0.21771 -0.21247 -0.20677 -0.19445 -0.15079 -0.05093 -0.03647 -0.02814 -0.02669 0.00109 0.07193 0.08794 0.09287 0.09413 0.10001 0.10272 0.10579 0.11072 0.11248 0.11475 0.11821 0.12310 0.12718 0.13457 0.13681 0.13908 0.14162 0.14540 0.14576 0.14705 0.15820 0.16168 0.16345 0.16854 0.17566 0.17781 0.18347 0.18698 0.18819 0.19118 0.19407 0.20433 0.20765 0.21018 0.21556 0.21817 0.22331 0.22498 0.22889 0.23261 0.23710 0.24333 0.24691 0.25009 0.25290 0.26875 0.26989 0.27716 0.28109 0.28843 0.29830 0.30074 0.30267 0.31140 0.32058 0.32745 0.32922 0.33318 0.33692 0.33906 0.34435 0.35213 0.35365 0.35765 0.36028 0.36483 0.36855 0.37215 0.37394 0.38001 0.38542 0.38972 0.39412 0.39706 0.40475 0.40563 0.41129 0.41485 0.42398 0.43178 0.43558 0.44106 0.44561 0.44701 0.45358 0.45736 0.46276 0.46900 0.48134 0.48664 0.50024 0.50307 0.51778 0.52520 0.53386 0.53702 0.54566 0.55762 0.56423 0.57264 0.58183 0.59236 0.60514 0.61413 0.61878 0.62972 0.63769 0.63893 0.66341 0.66552 0.67293 0.67698 0.69094 0.69912 0.71878 0.74165 0.75089 0.77845 0.78593 0.81097 0.81862 0.83512 0.84271 0.88411 0.89894 0.91001 0.92041 0.93183 0.94210 0.94890 0.95860 0.96021 0.97340 0.99209 1.00518 1.01379 1.01755 1.02006 1.03084 1.04690 1.05729 1.06516 1.07117 1.10147 1.10918 1.11828 1.12541 1.13360 1.14498 1.15079 1.16852 1.17256 1.18063 1.18779 1.20916 1.22015 1.22620 1.23989 1.24948 1.26326 1.28685 1.29424 1.31743 1.32067 1.33183 1.34768 1.35199 1.40400 1.44707 1.48891 1.50023 1.51967 1.53293 22.31972 22.43979 22.52497 22.53341 22.57410 22.58617 22.58864 22.59831 22.61135 22.62360 22.63148 22.65804 22.67140 22.68270 22.69055 22.70460 22.70818 22.72879 22.73884 22.78705 22.80000 22.82435 31.53970 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 N 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 -0.095947 0.329201 -0.440704 -0.341321 0.167215 -0.764026 -0.777149 0.150822 0.198619 -0.547834 -0.630901 0.268387 0.335445 -0.397469 -0.417096 -0.361832 -0.441585 -0.642249 -0.636851 -0.255494 -0.259912 -0.256442 -0.238681 0.218289 0.218022 0.227392 0.245739 0.194939 0.214739 0.205999 0.231940 0.239178 0.235416 0.221896 0.229036 0.211356 0.249871 0.238157 0.230473 0.236481 0.245196 0.190848 0.221116 0.233772 0.220439 0.192361 0.225924 0.227175 0.226277 0.223772 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 N C C C C C C C C C C C C C C C C C C C C C C -0.095947 0.329201 -0.004392 -0.113929 0.167215 -0.108609 -0.100032 0.150822 0.198619 -0.090522 -0.190509 0.268387 0.335445 -0.147598 -0.178940 -0.131360 -0.205103 0.014911 0.009721 -0.029570 -0.032737 -0.030165 -0.014909 0.00000 1.27472826e-01 7.69416164e-02 -1.23791223e-01 2.90282915e+02 4.78124910e+00 2.59126529e+02 -1.48615763e+01 8.58224348e+00 1.84830011e+02 -4.6753 -0.0005 -0.0002 0.0003 5.4230 7.0924 21.8228 43.5771 49.9684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7351 43.5213 49.9512 51.9408 63.6526 84.4872 87.4647 110.3819 154.8375 166.3290 181.7730 201.7741 215.7553 223.0436 241.4220 254.2497 259.1239 273.4963 294.3590 301.9914 306.9382 323.6830 347.8003 373.0856 408.2822 430.9091 435.1288 446.3947 458.7268 461.4810 482.1941 519.1678 538.2338 560.6329 586.0726 600.6436 640.7526 660.1973 694.6551 718.5677 729.9998 745.5004 763.8579 773.8410 774.9897 793.0769 820.2094 863.7059 873.6119 876.1589 890.2818 894.1339 914.0036 928.0961 939.3405 951.1739 951.8695 972.2073 981.8969 983.5268 985.7999 1014.3113 1026.5376 1038.0006 1039.2806 1040.4394 1052.5719 1086.4471 1089.0133 1104.4307 1115.7580 1133.2574 1156.5284 1164.8274 1172.1625 1172.9939 1181.6212 1189.6138 1207.1028 1216.1851 1222.0646 1236.1744 1256.3961 1271.4339 1283.3234 1285.7892 1325.1740 1326.9673 1339.7894 1350.1819 1363.4274 1367.9498 1374.5021 1377.9280 1391.2145 1420.3834 1427.0020 1436.2905 1438.9644 1447.5210 1459.5081 1463.8389 1465.7862 1469.6338 1470.5575 1475.1072 1478.0136 1479.9012 1481.9708 1483.9833 1486.2602 1497.5010 1575.4582 1581.6337 1601.9140 1608.8997 1628.5743 2845.5399 2856.4803 2943.9383 2959.9702 2966.3454 2982.4710 2985.6689 3005.0537 3011.0225 3013.2014 3016.7668 3047.1200 3058.7618 3061.8025 3071.9489 3076.5561 3084.4735 3085.6618 3096.5246 3107.5308 3115.1663 3124.4426 3125.5101 3139.4087 3140.0647 3158.6864 3159.3008 3.6772 3.8599 3.0384 3.9906 2.6378 3.6105 3.9244 3.8594 3.1574 2.5028 2.4147 2.4234 1.4222 1.0649 2.1802 1.2571 2.8470 3.4004 1.2352 2.8461 2.9454 4.1027 3.1884 2.5610 2.3461 2.6698 1.8120 3.3654 2.9054 3.0875 3.4962 3.9765 3.9827 3.4929 3.0374 4.0516 4.5825 4.9895 4.4796 3.1655 4.0948 1.8019 1.6660 2.3196 2.3277 3.4819 3.7951 1.4063 1.8755 1.5655 2.1292 1.7934 2.3049 1.9808 1.4176 1.4559 1.6174 2.2278 1.7023 1.3785 1.3560 1.4469 2.7579 2.1549 2.2577 1.5480 2.2863 2.3134 1.2514 1.9964 1.8428 1.4033 2.1797 1.1613 1.0698 1.1198 2.1560 2.0568 2.2613 1.5957 1.8134 2.4238 1.8736 2.6554 1.8688 1.4858 1.5063 1.5369 1.3071 2.1057 1.2225 2.0522 4.1137 1.8619 1.3195 1.1369 2.2248 1.1276 2.2231 1.1870 1.0546 1.0943 1.0618 1.0696 1.1148 1.0920 1.9705 1.6954 1.3430 1.0787 1.0792 1.0537 6.5314 6.7351 6.2028 6.4473 9.0930 1.0571 1.0572 1.0571 1.0603 1.0361 1.0362 1.0647 1.1044 1.0951 1.0732 1.0732 1.1019 1.0946 1.0909 1.0991 1.0996 1.0995 1.0991 1.0987 1.0875 1.0864 1.0868 1.0878 1.0933 1.0937 1.1006 1.1008 0.0010 0.0043 0.0045 0.0063 0.0063 0.0152 0.0177 0.0277 0.0446 0.0408 0.0470 0.0581 0.0390 0.0312 0.0749 0.0479 0.1126 0.1499 0.0631 0.1529 0.1635 0.2533 0.2272 0.2100 0.2304 0.2921 0.2021 0.3951 0.3602 0.3874 0.4789 0.6315 0.6798 0.6468 0.6147 0.8612 1.1085 1.2813 1.2736 0.9630 1.2857 0.5900 0.5727 0.8184 0.8237 1.2903 1.5042 0.6181 0.8433 0.7081 0.9943 0.8448 1.1345 1.0052 0.7370 0.7761 0.8634 1.2406 0.9670 0.7857 0.7764 0.8771 1.7123 1.3680 1.4368 0.9873 1.4924 1.6088 0.8744 1.4348 1.3516 1.0618 1.7177 0.9284 0.8661 0.9078 1.7736 1.7149 1.9413 1.3906 1.5956 2.1822 1.7425 2.5291 1.8133 1.4473 1.5585 1.5945 1.3824 2.2617 1.3390 2.2626 4.5790 2.0828 1.5047 1.3514 2.6692 1.3706 2.7121 1.4654 1.3236 1.3816 1.3442 1.3612 1.4204 1.4000 2.5361 2.1876 1.7379 1.3996 1.4046 1.3922 9.5515 9.9268 9.3781 9.8330 14.2093 5.0432 5.0825 5.3978 5.4733 5.3713 5.4304 5.5919 5.8760 5.8495 5.7410 5.7546 6.0277 6.0337 6.0256 6.1109 6.1322 6.1630 6.1658 6.2070 6.1872 6.2114 6.2507 6.2611 6.3490 6.3535 6.4698 6.4735 0.1550 0.0746 0.1105 0.6237 0.0738 0.1155 0.1180 0.1275 1.2720 2.4614 0.5010 0.0407 1.3152 0.2450 0.2845 0.0823 1.9890 0.6071 2.9737 7.5091 0.7400 0.7313 0.2464 0.7702 0.8617 2.8226 0.0828 3.0315 0.8193 3.4521 4.0219 0.2939 0.2540 6.1393 3.0502 10.6269 9.8352 0.7416 4.0039 1.9672 0.9954 31.8032 39.5913 31.5811 47.0647 8.7918 12.6812 4.6694 26.7741 3.4794 6.6178 4.0184 6.5344 12.9293 1.4557 1.1794 4.4431 3.2594 2.7890 1.0431 0.1026 1.6694 5.1818 55.0674 66.3373 23.2237 4.7453 8.1511 3.4296 6.2680 11.9361 5.3471 5.5608 2.7912 0.7747 0.8188 2.9873 0.8373 7.6904 3.0359 2.6912 5.6910 3.3570 31.2796 0.6846 2.0609 0.8681 8.6517 1.1920 0.8507 18.0342 1.2907 2.9757 12.9764 17.1378 3.5012 8.5625 4.2477 1.6595 11.7314 1.2697 2.1777 5.4568 15.5385 8.4896 38.4695 2.9840 25.6608 10.4162 2.7851 4.0131 32.2350 1.3029 0.7663 1.1247 2.2335 3.2007 70.0344 243.7004 51.1599 29.3319 31.9343 20.2646 20.1794 28.9793 41.5174 31.0382 62.1405 30.2980 19.9310 38.9813 26.7550 40.1694 57.3152 4.4932 23.9883 13.5751 7.6344 3.1284 4.0600 16.5017 43.3630 42.4255 26.0382 7 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 -0.02 0.10 0.02 -0.02 -0.06 0.01 -0.01 0.04 0.01 -0.02 -0.06 0.00 0.00 -0.04 -0.02 0.00 -0.12 -0.05 -0.06 -0.09 0.11 -0.02 -0.02 0.00 0.03 -0.05 -0.03 0.03 0.03 0.00 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