Gaussian 09 GINC-KIMIK2159 CBGUSER 000155180 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 288.2187999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29904.inp" -scrdir="/scratch/" chk=000155180.chk nprocshared=12 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 000155180 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 16 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 20 20 21 21 22 22 22 23 23 23 11 6 9 11 15 19 19 47 48 19 49 50 8 24 25 9 10 26 27 12 28 29 14 11 30 31 13 32 33 15 34 35 16 36 37 38 17 39 18 40 20 41 42 21 43 22 44 23 45 46 51 52 53 1.2229 1.4495 1.3766 1.3919 1.4638 1.2966 1.375 1.0142 1.0142 1.3772 1.0144 1.0137 1.5255 1.0972 1.0955 1.4964 1.526 1.0952 1.0958 1.532 1.0969 1.0973 1.3377 1.509 1.0939 1.0946 1.532 1.0961 1.0968 1.5247 1.0972 1.0965 1.4442 1.0863 1.097 1.0966 1.3417 1.086 1.5017 1.0884 1.501 1.0971 1.0964 1.3415 1.0878 1.5 1.0871 1.5208 1.0966 1.0958 1.0954 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 15 19 19 47 19 19 49 2 2 2 8 8 24 9 9 9 10 10 26 6 6 6 12 12 28 2 2 7 7 7 7 11 11 30 1 1 2 8 8 8 13 13 32 12 12 12 15 15 34 9 9 16 3 3 3 13 13 37 14 14 17 16 16 18 17 17 17 20 20 41 3 3 4 18 18 21 20 20 22 21 21 21 23 23 45 22 22 22 51 51 52 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 11 11 19 47 48 48 49 50 50 8 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 7 14 14 11 30 31 30 31 31 2 10 10 13 32 33 32 33 33 15 34 35 34 35 35 16 36 36 13 37 38 37 38 38 17 39 39 18 40 40 20 41 42 41 42 42 4 5 5 21 43 43 22 44 44 23 45 46 45 46 46 51 52 53 52 53 53 124.2117 122.9799 112.8084 116.7522 121.5368 121.0805 117.3826 120.9929 122.2709 116.7358 112.5806 107.7845 109.9703 108.4413 111.6069 106.1661 104.3463 112.4412 111.2338 109.9522 109.9327 108.8613 112.5182 109.5953 109.4848 109.21 109.5306 106.3099 109.4008 126.3868 124.2122 105.5701 111.4926 111.2754 109.9192 109.1094 109.3911 128.2989 124.1255 107.5672 111.166 108.9071 109.5276 110.4757 109.4267 107.2512 112.4873 109.1128 109.7649 109.2594 108.9767 107.0922 123.3448 120.6938 115.9605 109.8596 110.5758 110.3097 108.8636 108.6368 108.5482 123.1319 118.4798 118.3855 123.6012 119.8192 116.5787 111.6089 110.7842 108.6397 110.7237 108.6565 106.2364 120.3162 127.8623 111.8215 123.7697 117.0259 119.2002 123.7753 119.5409 116.6714 111.3965 110.3446 109.0567 109.3327 110.0302 106.5628 111.3333 111.1887 110.1536 108.1462 107.9215 107.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 19 19 19 15 15 47 47 48 48 49 49 50 50 2 2 2 24 24 24 25 25 25 10 10 26 26 27 27 9 9 9 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 7 7 7 7 30 30 31 31 8 8 8 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 9 9 36 36 14 14 39 39 16 16 16 40 40 40 17 17 41 41 42 42 18 18 43 43 20 20 20 44 44 44 21 21 21 45 45 45 46 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 19 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 8 24 25 8 24 25 7 14 7 14 1 10 1 10 13 37 38 4 5 3 5 3 5 3 4 3 4 12 28 29 12 28 29 12 28 29 2 14 2 14 2 14 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 16 36 16 36 1 2 1 2 1 2 15 34 35 15 34 35 15 34 35 3 37 38 3 37 38 3 37 38 17 39 17 39 18 40 18 40 20 41 42 20 41 42 21 43 21 43 21 43 22 44 22 44 23 45 46 23 45 46 51 52 53 51 52 53 51 52 53 -87.1181 153.3317 38.0124 92.8326 -26.7176 -142.0369 -178.1393 1.6701 1.9057 -178.285 0.8038 -178.1633 -179.2405 1.7924 -177.785 -57.6012 62.4806 179.9984 0.0113 179.9339 -0.077 0.0323 -179.9787 179.9603 -0.0277 -0.2408 179.7712 178.9832 57.2696 -58.9724 -61.8485 176.4378 60.1958 54.7507 -66.963 176.795 -4.661 175.5245 -123.7855 56.4 113.8218 -65.9926 5.4853 124.8142 -112.757 126.2844 -114.3867 8.0421 -113.8818 5.4471 127.8759 -177.5685 60.485 -56.521 -55.6362 -177.5827 65.4113 60.413 -61.5335 -178.5394 -179.7896 0.5794 -0.007 -179.638 176.3735 -4.6057 56.008 -124.9712 -63.9448 115.076 179.4182 -59.1648 57.9032 -59.5519 61.8651 178.9332 58.3114 179.7284 -63.2036 58.5769 -62.6405 179.326 -62.7565 176.0261 57.9926 -179.4601 59.3225 -58.7111 -179.993 0.6307 -0.3459 -179.7222 -179.6453 0.7061 -0.2684 -179.917 116.0706 -7.8088 -124.1454 -64.2704 171.8503 55.5137 -116.0575 64.6963 7.856 -171.3901 124.1683 -55.0778 179.9266 1.2548 -0.8427 -179.5145 -90.0057 31.6291 148.3564 88.7012 -149.664 -32.9367 61.3146 -59.3488 -179.0005 -60.906 178.4306 58.7789 -177.6147 61.722 -57.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 14440 LenP2D= 43158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.31D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00189 0.00265 0.00341 0.00360 0.00403 0.00446 0.00478 0.00595 0.00750 0.00929 0.01049 0.01216 0.01516 0.01619 0.01631 0.01644 0.01679 0.01719 0.01929 0.02187 0.02237 0.02306 0.02587 0.02661 0.02750 0.02890 0.02896 0.03202 0.03426 0.03519 0.03605 0.03672 0.04055 0.04223 0.04277 0.04589 0.04831 0.04859 0.04887 0.05026 0.05221 0.05412 0.05499 0.05549 0.05603 0.05642 0.05882 0.05985 0.06498 0.08191 0.08284 0.08365 0.08489 0.08687 0.08732 0.09298 0.09685 0.10022 0.10861 0.11100 0.12098 0.12209 0.12216 0.12852 0.12950 0.13287 0.13651 0.14495 0.14895 0.15887 0.15969 0.15982 0.15999 0.16003 0.16022 0.16026 0.16048 0.16093 0.16167 0.20840 0.21865 0.21906 0.21945 0.21951 0.21971 0.21985 0.22021 0.22034 0.22367 0.22413 0.22499 0.22936 0.24275 0.24742 0.24944 0.25019 0.25219 0.26020 0.26434 0.29049 0.29264 0.29316 0.29967 0.30038 0.30254 0.30564 0.32250 0.32294 0.32542 0.33088 0.33721 0.33957 0.33989 0.34004 0.34017 0.34030 0.34046 0.34059 0.34086 0.34101 0.34111 0.34133 0.34157 0.34178 0.34203 0.34214 0.34230 0.34286 0.34332 0.34397 0.34657 0.35031 0.35120 0.35220 0.35266 0.35591 0.36323 0.38049 0.39401 0.44048 0.45292 0.45377 0.45409 0.46706 0.48311 0.50965 0.51174 0.56850 0.57480 0.59595 0.72651 0.90972 RFO step: Lambda=-9.35487410D-08. 1 2 3 0.00179470 0.00000282 0.00000000 0.00000185 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.38149 2.78360 2.67480 2.65925 2.79115 2.47930 2.65587 1.92628 1.92588 2.65808 1.92312 1.91957 2.92257 2.08786 2.09214 2.89350 2.93297 2.08722 2.08618 2.91699 2.09398 2.09239 2.59435 2.89629 2.08591 2.08512 2.91467 2.09241 2.10087 2.91778 2.09264 2.09741 2.75295 2.07425 2.11549 2.10720 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1.90820 1.92033 1.88686 1.90616 1.87494 2.15985 2.08424 2.03909 1.91142 1.96165 1.93644 1.89879 1.88941 1.86411 2.17501 2.04842 2.05975 2.17878 2.07543 2.02884 1.96281 1.92142 1.90286 1.91474 1.89609 1.86301 2.08998 2.21625 1.97684 2.18077 2.02570 2.07666 2.18639 2.07330 2.02338 1.96251 1.91394 1.91232 1.91580 1.89503 1.86140 1.93343 1.93647 1.93836 1.88076 1.89043 1.88232 -1.38697 2.79534 0.76434 1.73942 -0.36144 -2.39245 3.11439 -0.03421 -0.01305 3.12154 0.01758 -3.13058 -3.13761 -0.00259 -2.90896 -0.79634 1.28953 3.00594 -0.11773 2.51455 -0.64263 -0.03800 3.08801 2.70987 -0.41479 -0.11041 3.04812 3.09728 0.96218 -1.07303 -1.11482 3.03327 0.99806 0.96386 -1.17124 3.07673 0.02259 -3.11184 -2.08467 1.06408 2.13439 -1.00003 -0.02348 2.05065 -2.10345 2.06826 -2.14079 -0.01171 -2.11999 -0.04585 2.08323 3.11797 1.01002 -1.03675 -1.03246 -3.14041 1.09600 1.01530 -1.09265 -3.13942 -3.12648 0.01383 0.00677 -3.13611 -3.13168 0.01672 1.02803 -2.10675 -1.00264 2.14576 -3.08836 -0.99090 1.06428 -0.95772 1.13974 -3.08826 1.06231 -3.12342 -1.06824 1.10175 -1.04850 -3.06804 -1.00797 3.12496 1.10543 -3.04290 1.09003 -0.92950 3.13467 -0.00516 -0.00566 3.13769 -3.13176 -0.00871 0.00807 3.13112 2.06123 -0.07968 -2.11789 -1.06227 3.08001 1.04180 -2.14035 0.98992 0.00431 3.13459 2.03487 -1.11804 3.12776 0.00319 -0.00221 -3.12678 -2.10740 0.02926 2.06673 1.01761 -3.12892 -1.09145 1.06886 -1.01932 -3.11273 -1.06675 3.12825 1.03484 -3.09537 1.09963 -0.99377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.009421 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.156847e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 20 20 21 21 22 22 22 23 23 23 11 6 9 11 15 19 19 47 48 19 49 50 8 24 25 9 10 26 27 12 28 29 14 11 30 31 13 32 33 15 34 35 16 36 37 38 17 39 18 40 20 41 42 21 43 22 44 23 45 46 51 52 53 1.2602 1.473 1.4154 1.4072 1.477 1.312 1.4054 1.0193 1.0191 1.4066 1.0177 1.0158 1.5466 1.1049 1.1071 1.5312 1.5521 1.1045 1.104 1.5436 1.1081 1.1072 1.3729 1.5327 1.1038 1.1034 1.5424 1.1073 1.1117 1.544 1.1074 1.1099 1.4568 1.0976 1.1195 1.1151 1.3692 1.1005 1.5178 1.1019 1.5233 1.1069 1.1127 1.3582 1.1018 1.5157 1.1026 1.5511 1.1072 1.1101 1.1047 1.1062 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 15 19 19 47 19 19 49 2 2 2 8 8 24 9 9 9 10 10 26 6 6 6 12 12 28 2 2 7 7 7 7 11 11 30 1 1 2 8 8 8 13 13 32 12 12 12 15 15 34 9 9 16 3 3 3 13 13 37 14 14 17 16 16 18 17 17 17 20 20 41 3 3 4 18 18 21 20 20 22 21 21 21 23 23 45 22 22 22 51 51 52 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 11 11 19 47 48 48 49 50 50 8 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 7 14 14 11 30 31 30 31 31 2 10 10 13 32 33 32 33 33 15 34 35 34 35 35 16 36 36 13 37 38 37 38 38 17 39 39 18 40 40 20 41 42 41 42 42 4 5 5 21 43 43 22 44 44 23 45 46 45 46 46 51 52 53 52 53 53 124.9086 121.432 113.6547 119.5334 119.1872 114.4027 117.3945 120.2901 119.1371 118.033 113.1696 106.5182 108.7199 109.4969 110.5634 108.1841 105.1632 110.4098 110.6077 111.7634 111.9378 107.0155 111.7573 109.7667 108.6135 110.0073 109.6185 106.9483 107.8618 125.1743 126.9627 105.5059 113.1049 113.3147 108.7992 109.0261 106.9811 124.6884 127.5211 107.7892 112.8162 110.2507 109.6331 107.9546 109.2178 106.7742 112.5791 109.3315 110.025 108.1081 109.2223 107.4245 123.7479 119.4132 116.8388 109.5047 112.3865 110.9362 108.805 108.267 106.8159 124.6255 117.3626 118.0118 124.8303 118.9135 116.2484 112.4657 110.0876 109.0316 109.7054 108.6352 106.7369 119.7407 126.9847 113.2679 124.9503 116.0637 118.983 125.2675 118.7914 115.9343 112.442 109.6604 109.5688 109.7652 108.5801 106.6507 110.7748 110.952 111.0618 107.7569 108.3156 107.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 11 11 6 6 11 11 6 6 9 9 19 19 19 15 15 47 47 48 48 49 49 50 50 2 2 2 24 24 24 25 25 25 10 10 26 26 27 27 9 9 9 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 7 7 7 7 30 30 31 31 8 8 8 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 9 9 36 36 14 14 39 39 16 16 16 40 40 40 17 17 41 41 42 42 18 18 43 43 20 20 20 44 44 44 21 21 21 45 45 45 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 6 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 19 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 24 25 8 24 25 7 14 7 14 1 10 1 10 13 37 38 4 5 3 5 3 5 3 4 3 4 12 28 29 12 28 29 12 28 29 2 14 2 14 2 14 11 30 31 11 30 31 11 30 31 13 32 33 13 32 33 13 32 33 16 36 16 36 1 2 1 2 1 2 15 34 35 15 34 35 15 34 35 3 37 38 3 37 38 3 37 38 17 39 17 39 18 40 18 40 20 41 42 20 41 42 21 43 21 43 21 43 22 44 22 44 23 45 46 23 45 46 51 52 53 51 52 53 51 52 -79.3875 160.2424 43.8715 99.7754 -20.5946 -136.9655 178.3624 -2.0141 -0.8579 178.7657 0.9682 -179.4219 -179.7812 -0.1713 -166.6673 -45.6201 73.8901 172.2343 -6.7506 144.1 -36.7827 -2.2202 176.8971 155.2358 -23.8048 -6.3415 174.6179 177.4369 55.1016 -61.5068 -63.9038 173.761 57.1526 55.2009 -67.1344 176.2572 1.486 -178.1288 -119.2256 61.1595 122.513 -57.1018 -1.5456 117.2674 -120.7522 118.2716 -122.9153 -0.935 -121.6965 -2.8835 119.0969 178.5788 57.8035 -59.4684 -59.2238 -179.9991 62.7289 58.1076 -62.6677 -179.9396 -179.1514 0.7796 0.4002 -179.6689 -179.3037 1.1007 59.053 -120.5426 -57.2891 123.1153 -176.9512 -56.7789 60.9714 -54.8744 65.298 -176.9517 60.8622 -178.9654 -61.2151 63.1594 -60.0321 -175.7684 -57.7161 179.0924 63.3561 -174.3105 62.4979 -53.2383 179.608 -0.2962 -0.3246 179.7712 -179.4393 -0.4954 0.4643 179.4082 118.1431 -4.5223 -121.2985 -60.8262 176.5085 59.7323 -122.7497 56.6121 0.1305 179.4923 116.4639 -64.1744 179.2141 0.1994 -0.1305 -179.1452 -120.6545 1.7632 118.5022 58.3853 -179.197 -62.458 61.2754 -58.364 -178.3097 -61.0831 179.2774 59.3317 -177.3151 63.0455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2187999999998 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2718973 0.0715919 0.0606843 -9.98861 -9.98295 -9.93226 -9.92232 -9.90127 -9.89917 -9.89696 -9.88883 -9.88705 -9.88648 -9.88473 -9.88438 -9.88402 -9.87978 -9.87837 -9.87299 -9.87033 -9.86896 -0.96612 -0.89363 -0.89277 -0.79007 -0.78547 -0.75123 -0.73933 -0.72150 -0.70757 -0.69461 -0.66630 -0.65690 -0.61478 -0.61210 -0.57826 -0.56372 -0.55381 -0.53707 -0.53186 -0.51005 -0.49179 -0.49096 -0.48437 -0.48079 -0.47259 -0.44557 -0.43949 -0.42419 -0.42011 -0.41052 -0.40417 -0.40149 -0.39746 -0.38882 -0.38292 -0.37966 -0.36726 -0.36306 -0.35465 -0.35277 -0.34572 -0.34226 -0.33497 -0.33171 -0.33049 -0.32646 -0.32048 -0.31149 -0.30487 -0.29732 -0.29397 -0.28646 -0.28210 -0.28037 -0.27757 -0.27205 -0.26442 -0.23870 -0.21526 -0.20435 -0.20068 -0.17908 -0.16453 -0.15979 -0.04021 -0.00700 0.00421 0.04070 0.04372 0.05370 0.07702 0.07928 0.09115 0.10198 0.10257 0.10462 0.10842 0.11105 0.11937 0.12361 0.12426 0.13030 0.13564 0.13858 0.14093 0.14258 0.14858 0.15376 0.16081 0.16207 0.16286 0.16929 0.17151 0.17765 0.17907 0.18394 0.18439 0.18893 0.19460 0.19581 0.19776 0.20178 0.20773 0.20977 0.22023 0.22070 0.22495 0.23187 0.23821 0.24294 0.24797 0.25506 0.26068 0.26284 0.26613 0.26971 0.27071 0.28058 0.28295 0.28619 0.29557 0.29850 0.30346 0.30637 0.30982 0.31340 0.31506 0.32531 0.32632 0.33767 0.33943 0.34660 0.34772 0.35219 0.35838 0.36266 0.36982 0.37411 0.37926 0.38048 0.38654 0.39340 0.39534 0.40691 0.41190 0.42039 0.42294 0.42907 0.43923 0.44086 0.44610 0.45422 0.45787 0.45972 0.46757 0.47218 0.48116 0.48658 0.48961 0.49872 0.50386 0.50654 0.51757 0.52854 0.53227 0.53690 0.54938 0.56463 0.57068 0.57608 0.58246 0.58708 0.59629 0.60228 0.62649 0.63741 0.64200 0.66819 0.67949 0.69253 0.70578 0.70886 0.71924 0.73950 0.74567 0.76083 0.79094 0.81445 0.82528 0.83683 0.84736 0.86405 0.87233 0.88747 0.90532 0.91245 0.91515 0.92552 0.94174 0.94447 0.95568 0.96263 0.97028 0.98060 0.98224 1.00804 1.01490 1.03117 1.03596 1.04544 1.05425 1.06215 1.07843 1.07966 1.08712 1.09132 1.10381 1.10559 1.12057 1.12674 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0.01910 -0.08842 0.32731 -0.19079 0.04455 0.03495 0.01474 0.00788 0.05354 0.01124 -0.04570 0.06298 0.23705 0.05596 -0.01779 0.04459 0.01105 -0.02035 -0.00050 -0.00538 -0.00211 -0.00134 0.00193 0.00821 -0.00099 0.01629 0.00026 -0.00414 -0.00363 0.01798 0.00140 0.00061 0.00006 0.00598 -0.00596 0.00003 -0.00003 0.00001 0.00046 0.00088 0.00036 0.00002 0.00002 0.00005 0.00000 0.00012 0.00001 0.00001 0.00000 0.00000 0.00000 0.00013 0.00001 0.00024 0.00000 0.00012 0.00002 0.00007 0.00028 0.00017 0.00070 -0.00008 0.00030 0.00128 0.00014 -0.00001 0.00382 0.00003 0.00003 -0.00071 -0.00002 -0.00048 -0.00004 -0.00013 0.00180 -0.00404 -0.00203 -0.00015 -0.00081 -0.00045 -0.00279 -0.00158 0.00864 -0.00785 0.00155 0.02234 -0.00250 -0.02315 0.00011 0.00452 -0.00022 -0.00050 0.00597 -0.00006 -0.00219 -0.00251 0.00121 -0.00226 0.00009 0.00226 -0.05179 -0.00789 0.01904 -0.02231 -0.00735 -0.04531 0.05764 -0.08488 -0.02608 0.01391 -0.01575 -0.00751 0.01015 0.02667 -0.00038 -0.07750 -0.03406 0.05259 -0.00316 0.01234 0.09561 0.07379 -0.01445 -0.00028 0.02983 -0.01642 0.00658 0.00005 -0.08120 0.02177 0.00145 -0.00092 0.01175 0.01914 -0.08731 -0.07754 -0.00204 0.00363 -0.04756 0.03291 0.00264 0.02263 -0.00552 -0.22734 -0.03933 -0.01102 -0.01611 0.08378 -0.23134 0.00264 0.10781 -0.11679 -0.05963 0.47564 0.05020 0.32368 -0.74704 -0.02242 0.11851 0.21234 -0.65131 -0.61299 -0.72382 0.32860 -0.44671 1.17396 -0.37844 -0.25102 0.10838 0.38973 -0.72164 0.41759 0.33995 0.27497 0.15542 0.02938 0.11430 0.47994 -0.00867 -0.18434 0.13318 0.00733 -0.29626 -0.01246 0.06585 -0.02867 0.02749 0.01884 0.13990 0.24320 0.04548 0.11911 -0.48292 0.01771 -0.06395 0.26772 0.09233 0.23041 0.24352 0.10962 -0.01345 -0.06186 -0.09084 0.05607 -0.08041 -0.15910 -0.10398 0.09438 -0.27182 -0.11985 -0.15970 0.41675 -0.06672 0.00376 0.13591 0.30828 0.14426 0.26309 0.07277 -0.15436 0.26110 -0.02311 0.60239 0.08694 0.22599 -0.37684 0.01748 0.09284 0.09614 -0.02751 0.21601 0.32055 0.31193 -0.12301 0.10337 0.13838 -0.04000 0.31031 0.25552 -0.26304 -0.01627 0.00557 0.22531 0.08635 0.50734 0.11977 -0.07187 0.14681 0.35847 -0.15575 -0.04877 0.00305 -0.00129 -0.02330 -0.04594 -0.04282 0.28728 -0.60490 -0.28863 0.32741 0.11843 0.04211 0.06633 0.38245 0.45079 -0.74197 0.02996 0.08652 0.05479 -0.04398 -0.45577 0.21845 -0.36487 0.18225 -0.09657 -0.34128 -0.11923 0.01728 -0.00718 0.07275 0.22343 -0.10728 0.10297 -0.08669 -0.27531 -1.73788 0.15930 -1.81148 0.01606 -0.79820 -0.04032 0.11409 -0.11238 0.18334 0.09906 0.15020 0.01528 0.03172 0.09033 0.02285 -0.05763 0.11548 0.28476 0.01310 -0.04283 0.11438 0.01507 -0.04467 0.02414 -0.03181 -0.00899 0.01467 -0.00774 -0.04695 0.00493 -0.07615 -0.00060 0.01680 0.01542 -0.09802 -0.00852 -0.00374 -0.00073 -0.07076 0.09163 -0.00025 0.00103 0.00030 -0.01562 -0.01123 -0.00391 -0.00018 -0.00013 -0.00039 0.00002 -0.00092 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.3181 -5.0112 0.2136 5.1860 -100.0158 -134.3675 -139.7347 -37.7332 -7.1881 5.9670 24.6902 -9.6615 -15.0287 -37.7332 -7.1881 5.9670 387.8581 -89.9096 -1.5080 46.7852 -182.1133 -116.0884 36.6191 9.7822 29.1643 6.4494 -14100.8191 -4244.9852 -1010.0575 -1784.3887 -975.9302 -640.6486 85.0544 -115.4369 -31.5502 -2881.8791 -2990.2972 -860.5591 195.6340 27.3642 -47.1347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2659532 0.0689861 0.0585160 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= 265 265 265 265 265 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 14259 LenP2D= 42493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.46D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 263 263 263 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -996.142926375091 -996.135582101953 0.007344273138 -996.552952115336 -0.417370013383 -996.488651707869 0.064300407466 -996.723245457714 -0.234593749845 -996.759739299184 -0.036493841470 -996.762896470594 -0.003157171410 -996.763660953055 -0.000764482461 -996.763731585888 -0.000070632833 -996.763734960312 -0.000003374424 -996.763972098937 -0.000237138625 -996.763971983215 0.000000115722 -996.763972482917 -0.000000499702 -996.763972637916 -0.000000154999 -996.763972678033 -0.000000040117 -996.763972681608 -0.000000003575 -996.763972681737 -0.000000000129 -996.763972681802 -0.000000000065 -996.763972682 18 9.931870954818e+02 -5.842308383237e+03 2.091492854011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902827226. IVT= 276176 IEndB= 276176 NGot= 2818572288 MDV= 1928066003 LenX= 1928066003 LenY= 1927981462 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.18569007e-01 -1.97154292e+00 8.40183349e-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 51 52 53 8 7 7 7 7 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 1 0.048802769 0.017726708 -0.020210883 0.014460087 0.003053704 -0.010573527 -0.008592621 0.010690450 0.002204919 0.019230646 0.009013153 -0.019997810 0.002727381 -0.026524905 0.010021969 0.009709091 0.002093119 -0.005812380 -0.006466386 0.012139425 0.002861806 -0.000159418 -0.005070351 0.003771811 -0.011503855 0.005649159 0.005741498 -0.009040842 0.004643274 0.001706038 -0.030938094 -0.003890766 0.013390660 -0.003184309 0.005666959 0.004080741 0.000041295 0.001505037 -0.004695995 -0.005976565 -0.025893378 0.003738300 0.001915469 0.009015557 -0.002553688 0.009381824 0.012196269 -0.005272715 -0.009420351 -0.014301644 0.007752937 0.003778790 -0.001878625 0.002024797 0.002139331 0.007587378 -0.004966730 0.001581582 0.000716065 0.006873471 -0.007740043 -0.002072580 -0.002159917 -0.002053835 -0.001402276 0.005473166 -0.001588994 -0.000000406 -0.010205150 0.002937472 0.004659272 -0.003958362 -0.004289262 -0.005960684 -0.000779441 -0.004959973 -0.003868412 0.003380525 -0.006342816 -0.002823238 -0.000681359 -0.005261253 -0.002753222 0.005553062 0.002541010 0.005911504 0.001065282 0.001821166 0.007160858 -0.002093595 0.002665398 0.006688604 0.001853682 0.007065554 -0.000559756 -0.003067426 -0.003140368 -0.007664871 -0.004196739 0.003887535 0.004917764 0.002294388 -0.005811887 -0.003119268 0.005838632 0.005126068 -0.005569708 -0.001325381 -0.007072128 -0.011768660 -0.001436343 0.003894048 -0.005346761 0.011315469 -0.004930427 0.007026967 0.001381649 0.004926578 -0.006414454 -0.002388585 -0.002921002 0.005316503 -0.000594529 0.000293589 -0.005611623 0.008844933 0.003694727 -0.008203600 -0.001678186 -0.002164727 0.008753935 0.002235949 0.001074532 -0.006474329 0.001711612 -0.007818057 0.000761059 -0.000940219 0.001114423 -0.000042851 -0.000769479 -0.004795586 0.001284072 0.003418155 0.000899594 -0.002144932 0.000140416 -0.002109226 0.002551666 0.000665981 0.005830195 -0.000620647 0.000165663 0.000390226 0.006361309 -0.002120730 -0.003648354 -0.003107824 -0.007028338 0.048802769 0.008275939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.786039989596 -996.786067922083 -0.000027932487 -996.786067679865 0.000000242218 -996.786068044484 -0.000000364619 -996.786068077417 -0.000000032933 -996.786068084594 -0.000000007177 -996.786068085206 -0.000000000613 -996.786068085274 -0.000000000068 -996.786068085269 0.000000000005 -996.786068085 9 9.916412323255e+02 -5.783363098065e+03 2.062885066506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902827226. IVT= 276176 IEndB= 276176 NGot= 2818572288 MDV= 1928066003 LenX= 1928066003 LenY= 1927981462 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733862 -14.040577 -14.007929 -13.996411 -13.948667 -9.994835 -9.987873 -9.944853 -9.926953 -9.913269 -9.909830 -9.909716 -9.897794 -9.897397 -9.894034 -9.893843 -9.893158 -9.892361 -9.891989 -9.885883 -9.880408 -9.877627 -9.876999 -0.948286 -0.882769 -0.875399 -0.788825 -0.779646 -0.742750 -0.732832 -0.715687 -0.703819 -0.689485 -0.662886 -0.653837 -0.612988 -0.611107 -0.580335 -0.557958 -0.550052 -0.531656 -0.528724 -0.506205 -0.490522 -0.485109 -0.481174 -0.478049 -0.469342 -0.440777 -0.434328 -0.422567 -0.417650 -0.408223 -0.404265 -0.396960 -0.393224 -0.384634 -0.382010 -0.375513 -0.368092 -0.363718 -0.356310 -0.349263 -0.341088 -0.339511 -0.335590 -0.333684 -0.326638 -0.323943 -0.320314 -0.312043 -0.303795 -0.296630 -0.295623 -0.290638 -0.286380 -0.283783 -0.275899 -0.272508 -0.266154 -0.237047 -0.217040 -0.206098 -0.202422 -0.184482 -0.173238 -0.162877 -0.049984 -0.013225 -0.003434 0.020357 0.044675 0.049441 0.074720 0.081744 0.086542 0.091339 0.096530 0.100449 0.105172 0.110415 0.110752 0.118435 0.120375 0.127944 0.130604 0.133882 0.134786 0.139161 0.144052 0.148611 0.152313 0.153637 0.156563 0.158493 0.164466 0.168417 0.170694 0.175870 0.179414 0.183380 0.185256 0.186798 0.189236 0.193128 0.201429 0.203377 0.207420 0.212660 0.218335 0.219740 0.231049 0.233268 0.243903 0.247061 0.248855 0.251503 0.256280 0.259745 0.261303 0.266776 0.272616 0.278185 0.281387 0.288816 0.298340 0.302285 0.304095 0.310355 0.313250 0.320587 0.322844 0.330450 0.335048 0.336811 0.338785 0.345979 0.349312 0.356870 0.364326 0.367261 0.377902 0.378894 0.384609 0.385257 0.388973 0.397292 0.399276 0.406674 0.410253 0.416624 0.424862 0.429380 0.433767 0.444473 0.447565 0.453656 0.455605 0.459673 0.467013 0.476328 0.478892 0.485065 0.492550 0.501089 0.503554 0.514388 0.517739 0.534557 0.544409 0.545627 0.556131 0.557968 0.564126 0.572952 0.575103 0.589932 0.606074 0.611048 0.622730 0.645830 0.654770 0.674688 0.684706 0.710904 0.714757 0.729131 0.734001 0.750736 0.766556 0.787451 0.811166 0.820363 0.832186 0.844955 0.857502 0.876375 0.894385 0.901213 0.915381 0.920095 0.930005 0.937166 0.944503 0.946668 0.955614 0.968697 0.976233 0.992906 1.004255 1.010652 1.021719 1.024111 1.043920 1.050845 1.054909 1.057040 1.066496 1.077668 1.081778 1.085152 1.094618 1.103314 1.108269 1.129646 1.163225 1.171337 1.176895 1.190936 1.194071 1.220297 1.238595 1.276121 1.296253 1.313707 1.329184 1.334099 1.350180 1.366202 1.388238 1.414431 1.424304 1.451256 1.475493 1.502762 1.557520 1.687412 22.354531 22.401339 22.422460 22.465011 22.507390 22.516965 22.563178 22.578310 22.589204 22.625452 22.633582 22.655020 22.669960 22.679194 22.694980 22.712232 22.744106 22.781556 31.427252 31.495044 31.527597 31.571035 41.560783 29.117485 22.044510 22.047472 22.047144 22.047331 15.956951 15.961155 15.956785 15.957993 15.956650 15.955774 15.959046 15.957219 15.955398 15.956548 15.956519 15.958586 15.954490 15.957012 15.957534 15.958043 15.957630 15.957955 2.404669 1.856681 2.110059 1.978427 1.914152 1.462946 1.443304 1.494770 1.447545 1.483066 1.533354 1.592599 1.561325 1.567000 1.475362 1.587316 1.499342 1.509314 1.579162 1.275064 1.083324 1.392369 1.319622 1.348013 1.387265 1.265903 0.972302 1.280308 1.377796 1.173063 1.359658 1.079465 1.099736 1.180029 1.350577 1.170648 1.081107 1.330067 1.425296 1.178118 1.197353 1.481377 1.280661 1.836149 1.293670 1.291989 1.193467 1.220070 1.301016 1.174648 1.170743 1.156582 1.175889 1.510427 1.242227 1.149979 1.201717 1.548646 1.690232 1.242948 2.295293 1.798076 1.696561 1.505540 1.651913 1.772975 1.588727 1.897105 1.372913 1.317486 1.167872 1.326825 1.099406 1.181135 0.963760 1.219027 1.201158 1.281334 1.034109 1.135938 1.125591 1.268361 1.154695 1.191180 1.155259 1.409932 1.242563 1.268068 1.423775 1.353795 1.278021 1.193703 1.287495 1.385920 0.990493 1.210558 1.305778 1.143150 1.174213 1.603008 1.286678 1.198500 1.498267 1.215584 1.539053 1.966514 1.147489 1.303158 1.300993 1.255371 1.365869 1.392155 1.491237 1.504318 1.449171 1.398998 1.337320 1.611607 1.372013 1.326184 1.294488 1.385064 1.335750 1.271745 1.508198 1.430379 1.415783 1.661405 1.505486 1.597525 1.721809 1.824266 1.660819 1.812029 1.389968 1.737132 1.782305 1.709916 1.570311 1.701850 1.755865 1.470665 1.735141 1.628058 1.832467 1.706568 1.879226 2.151856 2.078541 2.211470 2.182544 2.048768 1.853658 1.658461 2.062439 2.655900 1.912725 2.386498 1.782825 2.143375 2.428496 2.184765 1.808240 2.615369 2.264653 2.090794 2.414518 2.272613 2.111962 2.298704 2.811818 2.028051 2.053794 1.773953 2.306708 2.595566 2.268041 2.257869 2.377561 2.162842 2.376334 2.122769 2.181514 2.140417 2.123446 2.274637 2.501329 2.652320 2.741694 2.587782 2.915085 2.883241 2.761195 2.709742 2.797063 3.021783 3.033173 3.203338 2.655068 2.940238 3.028286 3.005747 3.047397 2.949762 3.068052 3.058113 3.039596 2.934227 2.741762 3.014209 2.798151 2.699996 2.749556 2.569660 2.896161 2.494907 2.523549 2.676037 2.795999 2.619094 2.638769 2.635681 2.631809 2.669565 2.672854 2.729665 2.659333 2.771544 2.773705 2.807163 2.877544 2.982116 2.727688 2.856085 3.095137 2.861100 2.794165 2.966789 3.400593 3.200975 3.165765 3.456930 3.551151 5.081889 57.405599 57.399106 57.402258 57.407271 57.407404 57.408831 57.407795 57.406745 57.407006 57.398874 57.400230 57.379481 57.378362 57.386859 57.372926 57.386967 57.405045 57.393476 80.072544 80.073861 80.073342 80.071082 105.844565 9.916412323255D+02 PT16260.200S 2017-08-31T22:33:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13244 0.85924 0.97180 0.83425 1.13220 1.23449 1.04117 0.28168 0.36263 0.35122 1.15914 0.83096 0.82687 0.70083 1.00829 0.99021 1.11895 0.10172 0.05807 0.37807 1.15962 0.83053 0.86938 0.70698 0.92854 1.07686 0.96277 0.07678 0.31669 0.17039 1.15901 0.83143 0.81579 0.71964 1.05552 1.01391 1.10298 0.30509 0.26178 0.39079 1.15902 0.83146 0.81719 0.70950 1.06912 0.98769 1.11590 0.34051 0.22172 0.41499 1.17423 0.81421 0.73162 0.64979 0.85697 0.88846 0.92495 0.12457 0.16020 0.14538 1.17415 0.81420 0.72258 0.63617 0.91803 0.86142 0.94188 0.16107 0.08680 0.24643 1.17425 0.81419 0.72555 0.60572 0.88977 0.91392 0.87796 0.11192 0.15151 0.11522 1.17432 0.81404 0.76519 0.24436 0.82009 0.96558 0.81786 -0.08935 -0.11126 0.15517 1.17417 0.81415 0.72412 0.63794 0.87059 0.91365 0.93473 0.09811 0.14885 0.24394 1.17447 0.81404 0.79113 0.22410 0.89643 0.85416 0.76776 0.08961 0.14725 0.15185 1.17425 0.81424 0.72493 0.60316 0.89024 0.89391 0.89379 0.10117 0.13343 0.12902 1.17428 0.81414 0.72759 0.60655 0.88888 0.90020 0.88300 0.10898 0.15295 0.15257 1.17422 0.81405 0.74091 0.52155 0.90618 0.93030 0.84322 0.09305 0.12186 0.24559 1.17428 0.81421 0.73229 0.63714 0.88245 0.89689 0.87876 0.12223 0.19202 0.14255 1.17438 0.81397 0.75930 0.47205 0.89877 0.94434 0.78856 0.10485 0.02400 0.22853 1.17439 0.81405 0.75185 0.48735 0.88048 0.93668 0.78600 0.06357 0.08732 0.21288 1.17421 0.81416 0.72658 0.68110 0.88748 0.92147 0.89944 0.11483 0.17905 0.16045 1.17440 0.81454 0.78621 0.13818 0.87581 0.84114 0.83623 0.06007 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0.79885 0.94438 0.80502 -0.07663 -0.11602 0.17034 1.17423 0.81419 0.72276 0.66088 0.85556 0.90603 0.92836 0.09527 0.15205 0.22790 1.17457 0.81407 0.79178 0.25081 0.88455 0.83954 0.74983 0.07456 0.13329 0.16174 1.17429 0.81426 0.72356 0.61451 0.88751 0.88534 0.88635 0.10727 0.12509 0.13195 1.17432 0.81416 0.72622 0.61926 0.87911 0.89465 0.87696 0.10739 0.15332 0.15195 1.17428 0.81410 0.74118 0.54051 0.89955 0.91361 0.83427 0.07899 0.10838 0.25220 1.17434 0.81424 0.73001 0.65427 0.86052 0.88098 0.88507 0.11424 0.18792 0.15494 1.17442 0.81402 0.75723 0.49761 0.89026 0.93209 0.78184 0.09818 0.03039 0.23764 1.17444 0.81410 0.75179 0.50199 0.87345 0.92351 0.77806 0.06461 0.08057 0.21913 1.17426 0.81419 0.72486 0.69321 0.87766 0.91201 0.89226 0.11771 0.17040 0.16266 1.17447 0.81457 0.78474 0.18922 0.85939 0.82415 0.83431 0.08200 0.13859 0.08826 1.17449 0.81412 0.75752 0.47150 0.88469 0.86825 0.81589 0.08304 0.15016 0.14834 1.17449 0.81413 0.75767 0.46719 0.88496 0.87214 0.81490 0.07543 0.13801 0.16144 1.17429 0.81428 0.72692 0.63676 0.91446 0.88930 0.85990 0.17948 0.15374 0.08821 1.17428 0.81440 0.72697 0.67611 0.92037 0.90274 0.87169 0.23771 0.19428 0.15138 0.50797 0.23597 0.51357 0.26817 0.51150 0.24228 0.51166 0.24081 0.51435 0.27495 0.51244 0.26639 0.50845 0.23831 0.50865 0.23882 0.50969 0.25466 0.51377 0.31504 0.51217 0.27506 0.51417 0.30306 0.51509 0.24773 0.51141 0.30807 0.51414 0.27792 0.51800 0.25680 0.51598 0.27190 0.51284 0.28507 0.50767 0.28434 0.51582 0.26310 0.51577 0.26804 0.51387 0.28006 0.51095 0.28674 0.49617 0.21274 0.49017 0.19043 0.49345 0.19846 0.49487 0.17106 0.51021 0.26524 0.51109 0.27944 0.51123 0.27456 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 O N N N N 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 H -0.236764 -0.211848 -0.110372 -0.635362 -0.657983 -0.438938 -0.547063 -0.372276 0.415801 -0.537219 0.125269 -0.350118 -0.397332 -0.357070 -0.456541 -0.213679 -0.181647 -0.539209 0.210291 -0.167999 -0.160352 -0.437339 -0.669915 0.256061 0.218263 0.246226 0.247528 0.210700 0.221168 0.253235 0.252529 0.235649 0.171188 0.212772 0.182770 0.237181 0.180526 0.207942 0.225195 0.212118 0.202086 0.207994 0.221087 0.216186 0.206072 0.202314 0.291094 0.319398 0.308085 0.334068 0.224553 0.209467 0.214210 0.00000 1.14572530e-01 -1.69288186e+00 1.40284223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2912 -4.3029 0.3566 4.3274 -107.3616 -133.9772 -142.9935 -32.3922 -5.5106 6.9644 20.7491 -5.8664 -14.8827 -32.3922 -5.5106 6.9644 288.8018 -70.3887 8.1659 22.5184 -127.8477 -95.9261 11.9415 6.9950 24.5352 6.4826 -15248.8282 -4286.5685 -1031.5045 -1238.9326 -969.0612 -769.6382 213.7662 -165.5263 48.4380 -3251.3436 -3274.8667 -886.7356 217.2237 -13.0971 -77.3635 0 -996.7860681 5.596E-9 1.962E-5 15.4264806,-4.3615349,-11.0649457,-24.0827716,-4.0969797,5.1778716 C01 [X(C18H30N4O1)] 0.1145725 -1.6928819 0.1402842 @ 0.000002049 -0.000010931 -0.000015423 0.000003121 0.000017017 -0.000033418 -0.000065791 0.000007991 0.000012147 -0.000040708 -0.000040125 -0.000098285 -0.000003252 0.000042811 -0.000018777 -0.000006736 0.000010428 0.000012765 -0.000009672 -0.000008769 0.000029539 0.000005191 0.000006830 -0.000010245 -0.000004335 -0.000017181 -0.000007277 -0.000031397 0.000038991 -0.000030317 0.000031050 -0.000001911 0.000029411 0.000005072 0.000009898 0.000011761 -0.000002265 0.000004956 -0.000007211 0.000023489 0.000004632 0.000005024 0.000032187 0.000039918 -0.000008959 -0.000017281 0.000005572 -0.000000987 0.000007320 0.000004295 0.000002170 -0.000017662 0.000006394 0.000005734 -0.000007339 -0.000070306 0.000082169 -0.000006247 -0.000001785 0.000011458 0.000013159 -0.000005571 -0.000009266 0.000002766 0.000019876 -0.000028943 0.000002115 -0.000018105 0.000029759 -0.000001628 -0.000008099 -0.000010665 -0.000001651 -0.000006264 0.000002806 -0.000001164 0.000005949 -0.000009607 0.000010327 0.000001254 -0.000024877 -0.000000310 -0.000006501 0.000004356 0.000001808 0.000002141 -0.000005165 -0.000003147 -0.000002511 -0.000001797 0.000009190 -0.000013882 0.000009920 0.000000924 -0.000007722 -0.000000274 0.000000171 -0.000004048 -0.000009485 0.000000199 0.000005534 0.000004301 -0.000002003 -0.000006861 0.000005788 -0.000006421 -0.000005988 0.000003524 -0.000002934 -0.000001071 -0.000000845 -0.000002841 -0.000019770 0.000028558 -0.000001746 -0.000002252 -0.000001179 0.000002123 -0.000001336 0.000002872 -0.000002292 0.000000489 0.000002419 0.000016008 -0.000004041 -0.000002467 -0.000004997 -0.000009476 0.000012027 -0.000001217 0.000009334 -0.000004864 0.000000616 -0.000002370 0.000001542 -0.000007852 -0.000007112 0.000011915 0.000077147 -0.000007967 0.000023166 0.000005205 0.000043841 0.000001903 0.000020790 0.000004282 0.000000113 -0.000015580 -0.000003484 0.000004746 0.000000069 0.000003123 -0.000002949 -0.000004256 0.000003206 -0.000005713 0.000000628 -0.000003320 -0.000002898 288.2187999999998 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000155180 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H30N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-914.inp" -scrdir="/scratch/" chk=000155180-Freq.chk nprocshared=12 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 000155180 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 16 14 14 14 14 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 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 2 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 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 (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| 0.000120 0.000033 0.068676 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.080403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.0507184866 290 672 290 87 87 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 53 53 53 1.00e+00 60 F C18H30N4O 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 0 288.2187999999998 AuxInfo=1/0/N:23,22,21,20,18,17,12,16,13,8,14,7,10,15,6,9,11,19,4,5,3,2,1/E:(19,20)/CRV:3.3,4.3,6.3,8.3,11.3,16.3,17.3,18.3,21.2,23.1/rA:53O1NN2NNCCCC3CC3CCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s6;s2s7;s7;s1s2s10;s8;s12;s9;s3s13;s14;s16;s17;s3s4s5;s18;s20;s21;s22;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s4;s4;s5;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2659532 0.0689861 0.0585160 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= 19701 NPrTT= 98476 LenC2= 14259 LenP2D= 42493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.46D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 263 263 263 263 263 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -996.202446485863 -996.127936935008 0.074509550855 -996.555316087587 -0.427379152579 -996.516035361610 0.039280725978 -996.717421638149 -0.201386276540 -996.781658405061 -0.064236766912 -996.784111477552 -0.002453072491 -996.785637399596 -0.001525922044 -996.785800950946 -0.000163551350 -996.785806386127 -0.000005435181 -996.786013215568 -0.000206829441 -996.786012881507 0.000000334061 -996.786013660451 -0.000000778944 -996.786013772918 -0.000000112467 -996.786013833276 -0.000000060358 -996.786013839394 -0.000000006118 -996.786013839557 -0.000000000162 -996.786013839620 -0.000000000063 -996.786013839663 -0.000000000043 -996.786013840 19 9.916414903338e+02 -5.783363555665e+03 2.062885333005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902827714. IVT= 276664 IEndB= 276664 NGot= 2818572288 MDV= 1928065515 LenX= 1928065515 LenY= 1927980974 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566607. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.98D+02 1.55D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.97D+02 2.89D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 6.33D-01 6.04D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.01D-04 1.01D-03. 76 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.30D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 8.72D-13 5.36D-08. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 4.02D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 719 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.178 -42.843 271.577 -24.828 15.009 178.158 476.377 -113.312 527.357 -67.503 52.912 299.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4169.200S 2017-08-31T22:39:18.000+02:00 -18.73386 -14.04057 -14.00793 -13.99641 -13.94866 -9.99483 -9.98787 -9.94485 -9.92695 -9.91327 -9.90983 -9.90971 -9.89779 -9.89740 -9.89403 -9.89384 -9.89316 -9.89236 -9.89199 -9.88587 -9.88041 -9.87762 -9.87699 -0.94829 -0.88277 -0.87540 -0.78882 -0.77964 -0.74275 -0.73283 -0.71569 -0.70381 -0.68948 -0.66288 -0.65384 -0.61299 -0.61110 -0.58033 -0.55796 -0.55005 -0.53165 -0.52872 -0.50620 -0.49052 -0.48511 -0.48117 -0.47805 -0.46934 -0.44078 -0.43433 -0.42256 -0.41765 -0.40822 -0.40426 -0.39696 -0.39322 -0.38463 -0.38201 -0.37551 -0.36809 -0.36372 -0.35631 -0.34926 -0.34109 -0.33951 -0.33559 -0.33368 -0.32664 -0.32394 -0.32031 -0.31204 -0.30379 -0.29663 -0.29562 -0.29064 -0.28638 -0.28378 -0.27590 -0.27251 -0.26615 -0.23705 -0.21704 -0.20610 -0.20242 -0.18448 -0.17324 -0.16288 -0.04998 -0.01323 -0.00343 0.02036 0.04468 0.04944 0.07473 0.08175 0.08655 0.09134 0.09653 0.10045 0.10518 0.11042 0.11075 0.11844 0.12038 0.12795 0.13061 0.13388 0.13479 0.13916 0.14405 0.14861 0.15232 0.15364 0.15657 0.15850 0.16447 0.16842 0.17070 0.17587 0.17942 0.18338 0.18526 0.18680 0.18924 0.19313 0.20144 0.20338 0.20742 0.21266 0.21834 0.21975 0.23105 0.23327 0.24391 0.24707 0.24886 0.25151 0.25629 0.25975 0.26131 0.26679 0.27262 0.27820 0.28140 0.28883 0.29835 0.30232 0.30410 0.31038 0.31327 0.32059 0.32286 0.33046 0.33506 0.33681 0.33879 0.34598 0.34932 0.35687 0.36433 0.36727 0.37791 0.37890 0.38461 0.38526 0.38899 0.39731 0.39928 0.40667 0.41025 0.41663 0.42487 0.42938 0.43377 0.44448 0.44758 0.45366 0.45561 0.45968 0.46702 0.47633 0.47888 0.48506 0.49256 0.50110 0.50355 0.51440 0.51774 0.53456 0.54441 0.54563 0.55614 0.55796 0.56413 0.57295 0.57512 0.58994 0.60608 0.61105 0.62273 0.64583 0.65477 0.67469 0.68471 0.71091 0.71477 0.72914 0.73402 0.75075 0.76657 0.78745 0.81116 0.82036 0.83218 0.84495 0.85751 0.87638 0.89439 0.90121 0.91539 0.92010 0.93001 0.93718 0.94451 0.94667 0.95562 0.96870 0.97623 0.99291 1.00426 1.01066 1.02172 1.02412 1.04393 1.05085 1.05491 1.05705 1.06650 1.07767 1.08178 1.08516 1.09461 1.10332 1.10827 1.12965 1.16323 1.17134 1.17689 1.19093 1.19407 1.22030 1.23860 1.27613 1.29626 1.31372 1.32919 1.33410 1.35019 1.36621 1.38825 1.41443 1.42431 1.45126 1.47550 1.50277 1.55753 1.68741 22.35453 22.40134 22.42246 22.46501 22.50739 22.51697 22.56318 22.57832 22.58921 22.62546 22.63358 22.65502 22.66996 22.67920 22.69499 22.71223 22.74411 22.78156 31.42725 31.49505 31.52760 31.57104 41.56078 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 O N N N N 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 H -0.236767 -0.211913 -0.110406 -0.635370 -0.657981 -0.438953 -0.547052 -0.372177 0.415798 -0.537240 0.125330 -0.350057 -0.397240 -0.357005 -0.456546 -0.213663 -0.181676 -0.539153 0.210313 -0.168014 -0.160405 -0.437315 -0.669892 0.256057 0.218253 0.246216 0.247516 0.210663 0.221141 0.253233 0.252535 0.235618 0.171157 0.212742 0.182739 0.237156 0.180522 0.207932 0.225190 0.212122 0.202076 0.207986 0.221096 0.216207 0.206072 0.202306 0.291093 0.319401 0.308082 0.334064 0.224546 0.209459 0.214204 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 O N N N N C C C C C C C C C C C C C C C C C C -0.236767 -0.211913 -0.110406 -0.024875 -0.015834 0.035357 -0.053321 0.059627 0.415798 -0.031473 0.125330 0.056717 -0.001759 -0.119850 -0.068092 0.011527 0.030445 -0.129092 0.210313 0.053082 0.055802 -0.028937 -0.021682 0.00000 -9.67691269e-02 -1.69782437e+00 -8.13218320e-02 3.17177910e+02 -4.28430863e+01 2.71577085e+02 -2.48283572e+01 1.50086233e+01 1.78157999e+02 -7.3139 -2.2722 -0.0008 -0.0005 0.0005 3.9624 8.8241 14.9487 22.0146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5437 14.4113 21.9093 23.1178 26.0291 44.4619 52.4719 58.9248 63.4431 80.8433 97.5173 105.5027 114.8292 121.9512 130.8958 147.9400 174.1606 183.0330 193.0616 219.1302 240.2380 244.9433 259.9034 271.9898 304.5079 329.4524 346.4555 362.0546 383.6462 398.5360 404.7394 424.0201 428.5614 453.0048 475.7227 491.6368 498.3110 511.2207 551.6130 554.2715 569.3357 580.3399 657.4809 660.9221 676.3151 736.9235 750.4105 769.1517 770.1448 794.9432 804.7686 820.4080 838.6431 859.0815 870.7780 888.6399 909.1317 926.5910 949.4963 963.2908 972.4868 976.4869 1001.8094 1003.1634 1014.6949 1015.6792 1030.7167 1043.0178 1048.6996 1063.6875 1067.3108 1071.6076 1079.4667 1087.4306 1124.9694 1128.7802 1142.5754 1157.5539 1175.4590 1181.6869 1196.4695 1207.2857 1218.3630 1236.0472 1239.3673 1245.0861 1252.2527 1263.1673 1266.4508 1279.1187 1285.2328 1288.0294 1292.0632 1293.8702 1307.3586 1319.5658 1325.3229 1339.4016 1346.8865 1348.9753 1364.8145 1376.2999 1386.2241 1390.6686 1406.6005 1450.0205 1451.5934 1452.4900 1455.1458 1465.1868 1466.3893 1471.2208 1472.0445 1474.1776 1485.0440 1485.8684 1600.8150 1614.1275 1623.7885 1645.2454 1670.6909 1676.8170 1684.4746 2856.8257 2918.2994 2932.4576 2949.9619 2963.2766 2974.4004 2976.9169 2980.3155 2996.6560 3008.2957 3017.3117 3023.1881 3026.0303 3028.0334 3032.6835 3050.0699 3056.3030 3065.8653 3071.4064 3072.0465 3074.1020 3080.7472 3083.2524 3085.4638 3087.9856 3115.8456 3521.8394 3548.8040 3669.8834 3694.8464 4.6065 3.9579 4.1677 4.2498 4.0929 3.9478 3.3801 2.1780 3.2973 3.0850 3.0409 1.9471 2.4719 2.5773 3.5286 4.0298 2.2620 2.5211 1.8283 2.1481 2.5971 3.2342 2.1682 2.5884 3.0478 2.7949 3.1764 1.4107 2.1016 2.1483 1.5846 1.1748 2.9876 2.0545 2.8906 3.1806 2.6808 3.0816 3.4196 2.3031 1.6938 2.6258 5.4060 4.7448 4.9754 1.1109 4.3308 1.3491 1.2716 1.5746 1.4492 1.3747 2.1475 1.6071 2.0449 1.9069 2.1701 1.9260 2.5563 1.1105 1.1812 1.8103 2.5067 2.5347 2.0552 2.4921 1.4414 2.8263 2.0392 2.4850 2.6586 3.8489 2.0999 2.4631 1.9540 1.9218 1.1788 1.6324 1.8551 2.1566 1.8886 1.2626 1.1065 1.4762 1.3115 1.5278 1.4214 1.3010 1.2942 1.1859 1.3227 1.1470 1.3051 1.3541 1.3511 1.3780 1.5221 1.4863 1.7575 1.5020 1.5700 1.4735 1.2125 2.6869 4.3178 1.0797 1.0835 1.0924 1.0897 1.0738 1.0750 1.0864 1.0948 1.0435 1.0629 1.1004 1.2253 1.2754 9.1726 6.9660 3.7055 7.7105 6.5638 1.0610 1.0946 1.0655 1.0650 1.0618 1.0618 1.0355 1.0605 1.0625 1.0601 1.0904 1.0968 1.0930 1.0625 1.1009 1.1023 1.1033 1.0939 1.1033 1.0952 1.0939 1.0919 1.0985 1.1023 1.0877 1.0890 1.0450 1.0454 1.1017 1.1026 0.0002 0.0005 0.0012 0.0013 0.0016 0.0046 0.0055 0.0045 0.0078 0.0119 0.0170 0.0128 0.0192 0.0226 0.0356 0.0520 0.0404 0.0498 0.0401 0.0608 0.0883 0.1143 0.0863 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