Gaussian 09 GINC-KIMIK2074 CBGUSER 000155519 EM64L-G09RevD.01 31-Aug-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 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2902.inp" -scrdir="/scratch/" chk=000155519.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 000155519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 19 20 20 21 21 21 22 22 22 13 18 4 5 6 23 7 9 24 10 13 25 8 26 27 11 28 29 12 30 31 32 33 34 14 18 17 35 36 16 19 37 15 38 16 39 40 41 20 42 43 44 45 46 21 22 47 48 49 50 51 52 1.2266 1.2208 1.5377 1.5543 1.5511 1.1004 1.5387 1.5286 1.0965 1.5097 1.5079 1.0949 1.5368 1.0945 1.0979 1.5352 1.0961 1.082 1.5138 1.0932 1.0985 1.0955 1.0941 1.0922 1.3471 1.4723 1.5033 1.0914 1.0983 1.3481 1.5044 1.1044 1.5047 1.0895 1.5023 1.0931 1.0977 1.0888 1.3466 1.0896 1.0973 1.095 1.0948 1.0949 1.5063 1.5022 1.0949 1.0949 1.0952 1.095 1.0912 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 10 10 13 3 3 3 8 8 26 4 4 4 11 11 28 6 6 6 12 12 30 4 4 4 32 32 33 5 5 14 7 7 7 17 17 35 8 8 16 1 1 5 10 10 15 14 14 14 16 16 39 12 12 15 11 11 20 2 2 10 12 12 12 44 44 45 17 17 21 20 20 20 47 47 48 20 20 20 50 50 51 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 23 6 23 23 7 9 24 9 24 24 10 13 25 13 25 25 8 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 14 18 18 17 35 36 35 36 36 16 19 19 5 37 37 15 38 38 16 39 40 39 40 40 15 41 41 20 42 42 10 43 43 44 45 46 45 46 46 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 113.4947 107.9187 107.7555 113.4944 106.667 107.1817 112.069 109.3103 109.192 109.9412 108.8468 107.3629 116.344 112.5281 106.4658 109.5872 109.3201 101.4508 115.3149 110.1236 109.5662 104.254 111.2241 105.8311 115.5082 110.9385 111.8569 108.4963 99.4644 109.9791 111.8121 112.4678 109.0757 110.5695 108.7547 103.7895 111.778 112.1017 112.4371 108.8276 107.1567 104.1329 125.8084 119.5681 114.6233 112.7148 110.2489 108.071 113.0205 107.3154 105.0126 123.7993 115.4438 120.74 123.4429 119.1329 116.0112 126.4727 119.9301 113.5962 111.9589 112.6972 108.181 110.9763 108.415 104.1944 126.323 118.571 115.0985 128.3963 114.0659 117.5325 122.2655 120.5414 117.1733 112.3328 110.2527 110.2771 107.6503 107.6371 108.5628 120.2479 125.5829 114.1691 110.2038 110.2673 112.456 108.555 107.5833 107.644 110.0167 113.777 110.0276 107.5908 108.2794 106.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 7 7 7 24 24 24 3 3 13 13 25 25 3 3 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 30 30 31 31 5 5 18 18 5 5 14 14 7 7 35 35 36 36 8 8 19 19 8 8 8 16 16 16 10 10 10 38 38 38 14 14 39 39 40 40 11 11 42 42 17 17 17 22 22 22 17 17 17 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 9 24 7 9 24 7 9 24 10 13 25 10 13 25 10 13 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 14 18 14 18 14 18 1 37 1 37 1 37 12 30 31 12 30 31 12 30 31 17 35 36 17 35 36 17 35 36 16 19 16 19 16 19 15 38 15 38 2 43 2 43 20 42 20 42 20 42 15 41 15 41 44 45 46 44 45 46 16 39 40 16 39 40 12 41 12 41 12 41 21 22 21 22 47 48 49 47 48 49 50 51 52 50 51 52 54.2223 176.3642 -66.4558 -179.0924 -56.9504 60.2296 -63.6547 58.4873 175.6673 69.5349 -58.083 -168.3695 -54.1599 178.2222 67.9357 -171.9591 60.423 -49.8635 177.3284 59.7213 -56.2918 -55.9861 -173.5932 70.3937 61.5142 -56.0929 -172.106 -177.683 58.3348 -64.8714 60.5356 -63.4466 173.3472 -56.8052 179.2127 56.0064 -49.2582 73.244 -169.8321 74.1528 -163.3451 -46.4211 -167.5863 -45.0842 71.8398 99.4007 -80.4419 -131.5492 48.6082 -21.1814 158.9761 156.0575 -37.6603 24.9464 -168.7714 -90.545 75.7372 127.7926 2.6905 -111.8874 -111.3536 123.5443 8.9664 2.2626 -122.8394 122.5826 57.0676 -70.2543 175.4913 -177.6821 54.996 -59.2584 -62.7826 169.8954 55.6411 -86.4674 92.0465 39.6792 -141.8068 153.0252 -28.4609 -0.431 179.9778 179.4184 -0.1728 149.7976 -28.5886 -30.0619 151.5518 -125.1061 55.7632 0.7345 -178.3962 116.029 -63.1018 -0.3633 178.5896 -178.802 0.151 -177.9394 61.9965 -57.8752 0.6238 -119.4402 120.688 -98.6407 27.3051 141.9583 80.9727 -153.0815 -38.4283 84.1562 -94.8284 -42.7246 138.2909 -156.5805 24.4349 179.6793 -0.2875 -1.2158 178.8174 -120.6182 119.5571 -0.5911 59.3521 -60.4725 179.3793 116.3821 -4.4137 -124.4024 -63.5864 175.6178 55.6291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16560 LenP2D= 51839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.14D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00336 0.00392 0.00413 0.00481 0.00571 0.00595 0.00704 0.00711 0.00747 0.00785 0.00927 0.01102 0.01236 0.01309 0.01392 0.01511 0.01606 0.01680 0.01827 0.02088 0.02563 0.02742 0.03281 0.03488 0.03883 0.04017 0.04215 0.04407 0.04507 0.04653 0.04713 0.04938 0.05043 0.05279 0.05377 0.05464 0.05519 0.05627 0.05736 0.06123 0.06219 0.06739 0.06860 0.06936 0.07023 0.07031 0.07114 0.07238 0.07363 0.07444 0.08115 0.08277 0.08724 0.08972 0.09338 0.09380 0.09901 0.10532 0.11480 0.12596 0.12770 0.12850 0.15291 0.15481 0.15712 0.15810 0.15933 0.15957 0.15996 0.16000 0.16001 0.16003 0.16007 0.16013 0.16018 0.16062 0.16064 0.16130 0.16177 0.16280 0.16647 0.18719 0.20428 0.21005 0.21246 0.21721 0.22149 0.22616 0.23011 0.23771 0.24517 0.24745 0.24975 0.25053 0.25165 0.26389 0.27410 0.28037 0.28465 0.29444 0.29563 0.30452 0.30998 0.31347 0.31645 0.31749 0.31811 0.32027 0.32154 0.32233 0.33095 0.33262 0.33582 0.33686 0.33821 0.33867 0.33898 0.33958 0.33972 0.34070 0.34137 0.34196 0.34207 0.34230 0.34236 0.34243 0.34249 0.34260 0.34276 0.34332 0.34372 0.34398 0.34479 0.34531 0.34678 0.34756 0.34856 0.34897 0.34960 0.35347 0.36495 0.37063 0.39353 0.47288 0.54103 0.55726 0.56889 0.89542 0.93107 RFO step: Lambda=-3.28709047D-08. 1 2 0.00114611 0.00000043 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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1.98339 1.80422 1.99924 1.87928 1.75705 2.03357 1.89064 1.88664 1.88517 1.90128 1.85916 1.99913 1.88900 1.93804 1.91103 1.86954 1.85153 1.95226 1.93121 1.90518 1.91772 1.90986 1.84439 1.94094 1.96549 1.92238 1.89110 1.87287 1.86724 2.16193 2.06804 2.05309 1.96489 1.92023 1.88123 1.94349 1.89747 1.85181 2.13754 2.02680 2.11767 2.20114 2.10378 1.97443 2.23728 2.01698 2.02890 1.95317 1.93729 1.89117 1.92041 1.89612 1.86274 2.18274 2.07311 2.02695 2.24315 1.99485 2.04489 2.17002 2.09052 2.02250 1.95537 1.93754 1.93609 1.88735 1.88467 1.85914 2.10737 2.17738 1.99803 1.92857 1.93982 1.95128 1.86720 1.88549 1.88848 1.92150 1.97898 1.92944 1.88646 1.85889 1.88402 1.30994 -2.83209 -0.76546 -2.79999 -0.65883 1.40779 -0.73609 1.40507 -2.81150 1.21288 -1.13919 -3.02713 -0.98527 2.94585 1.05791 -3.01351 0.91761 -0.97033 3.06378 0.93524 -1.07275 -0.99992 -3.12846 1.14673 1.00781 -1.12073 -3.12872 -2.78951 1.35642 -0.66915 1.31115 -0.82610 -2.85167 -0.71292 -2.85018 1.40744 -0.92893 1.19750 -3.00295 1.24642 -2.91032 -0.82759 -3.00430 -0.87786 1.20487 1.75865 -1.40065 -2.17967 0.94422 -0.24145 2.88244 2.39409 -0.84167 0.03856 3.08599 -1.97200 1.07543 2.33271 0.18831 -1.83431 -1.81906 2.31972 0.29710 0.19367 -1.95073 2.30984 1.29960 -0.87922 -2.89106 -2.85833 1.24604 -0.76580 -0.85789 -3.03671 1.23464 -1.48056 1.60977 0.67148 -2.52137 2.68917 -0.50368 0.03329 -3.10058 -3.09074 0.05858 2.99013 -0.16943 -0.16806 2.95557 -1.91846 1.19586 0.24756 -2.92130 2.28161 -0.88725 -0.03606 3.07483 -3.12376 -0.01287 -3.08858 1.08256 -0.98098 0.00238 -2.10966 2.10998 -1.75853 0.39442 2.43441 1.37530 -2.75493 -0.71494 1.46115 -1.65047 -0.70130 2.47027 -2.73470 0.43687 3.10132 -0.00795 -0.01234 -3.12161 -2.00662 2.20634 0.09407 1.10579 -0.96444 -3.07671 2.13277 0.01703 -2.10137 -0.97830 -3.09404 1.07075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004149 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.670468e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 17 17 18 19 19 19 20 20 21 21 21 22 22 22 13 18 4 5 6 23 7 9 24 10 13 25 8 26 27 11 28 29 12 30 31 32 33 34 14 18 17 35 36 16 19 37 15 38 16 39 40 41 20 42 43 44 45 46 21 22 47 48 49 50 51 52 1.2545 1.2655 1.5753 1.5921 1.5594 1.1148 1.558 1.5519 1.1089 1.5242 1.5256 1.1132 1.5692 1.1026 1.1064 1.5605 1.1107 1.1064 1.5273 1.1063 1.1064 1.1075 1.1033 1.1048 1.3717 1.4969 1.5173 1.1054 1.1091 1.365 1.5175 1.1228 1.518 1.1008 1.532 1.106 1.1059 1.0986 1.3658 1.1022 1.1106 1.1037 1.108 1.1085 1.5211 1.5188 1.1085 1.1081 1.1039 1.1082 1.1026 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 4 4 4 5 5 6 3 3 3 7 7 9 3 3 3 10 10 13 3 3 3 8 8 26 4 4 4 11 11 28 6 6 6 12 12 30 4 4 4 32 32 33 5 5 14 7 7 7 17 17 35 8 8 16 1 1 5 10 10 15 14 14 14 16 16 39 12 12 15 11 11 20 2 2 10 12 12 12 44 44 45 17 17 21 20 20 20 47 47 48 20 20 20 50 50 51 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 23 6 23 23 7 9 24 9 24 24 10 13 25 13 25 25 8 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 14 18 18 17 35 36 35 36 36 16 19 19 5 37 37 15 38 38 16 39 40 39 40 40 15 41 41 20 42 42 10 43 43 44 45 46 45 46 46 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 114.0127 111.8822 107.2429 109.1911 106.1699 108.001 112.0164 112.7224 108.1284 108.4767 108.0156 107.2715 114.9791 113.639 103.3812 114.5425 107.6718 100.6714 116.514 108.328 108.0983 108.0087 108.9358 106.522 114.5388 108.2325 111.0425 109.4957 107.1156 106.0856 111.8553 110.65 109.1582 109.8782 109.4267 105.6766 111.2096 112.6139 110.1432 108.3524 107.3069 106.9845 123.8713 118.4886 117.6326 112.5772 110.0215 107.785 111.3548 108.7176 106.1029 122.4694 116.1282 121.3358 126.1111 120.5394 113.1296 128.1869 115.5637 116.2481 111.9169 110.996 108.3543 110.0286 108.6389 106.7256 125.0602 118.7816 116.1369 128.5236 114.2968 117.1627 124.3354 119.7763 115.8805 112.0347 111.0126 110.9303 108.1365 107.9838 106.5202 120.7426 124.7532 114.4812 110.4994 111.1443 111.7993 106.9809 108.0324 108.2019 110.0935 113.3866 110.5494 108.0875 106.5052 107.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 7 7 7 24 24 24 3 3 13 13 25 25 3 3 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 30 30 31 31 5 5 18 18 5 5 14 14 7 7 35 35 36 36 8 8 19 19 8 8 8 16 16 16 10 10 10 38 38 38 14 14 39 39 40 40 11 11 42 42 17 17 17 22 22 22 17 17 17 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 7 9 24 7 9 24 7 9 24 10 13 25 10 13 25 10 13 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 14 18 14 18 14 18 1 37 1 37 1 37 12 30 31 12 30 31 12 30 31 17 35 36 17 35 36 17 35 36 16 19 16 19 16 19 15 38 15 38 2 43 2 43 20 42 20 42 20 42 15 41 15 41 44 45 46 44 45 46 16 39 40 16 39 40 12 41 12 41 12 41 21 22 21 22 47 48 49 47 48 49 50 51 52 50 51 75.1027 -162.2174 -43.806 -160.3748 -37.6949 80.7165 -42.1225 80.5574 -161.0312 69.4881 -65.2695 -173.4434 -56.4619 168.7806 60.6067 -172.6691 52.5733 -55.6005 175.5528 53.5998 -61.4518 -57.2807 -179.2337 65.7147 57.7529 -64.2001 -179.2518 -159.8081 77.7357 -38.323 75.1337 -47.3225 -163.3812 -40.8328 -163.289 80.6523 -53.2216 68.6161 -172.0533 71.4194 -166.743 -47.4124 -172.1333 -50.2957 69.0349 100.7493 -80.2691 -124.9035 54.0782 -13.8568 165.1248 137.1868 -48.2157 2.2268 176.8243 -112.9637 61.6338 133.6582 10.7928 -105.0957 -104.2214 132.9132 17.0247 11.0984 -111.7669 132.3445 74.4668 -50.3702 -165.6417 -163.7647 71.3983 -43.8733 -49.1468 -173.9838 70.7447 -84.8278 92.2373 38.475 -144.4599 154.0815 -28.8534 1.9203 -177.6528 -177.0694 3.3575 171.3305 -9.6918 -9.6239 169.3538 -109.9434 68.5005 14.1602 -167.396 130.7061 -50.85 -2.0757 176.1744 -178.9906 -0.7405 -176.9618 62.0276 -56.2043 0.1393 -120.8713 120.8967 -100.7574 22.5983 139.4771 78.8132 -157.831 -40.9522 83.7237 -94.5679 -40.1762 141.5322 -156.6779 25.0305 177.695 -0.4602 -0.7109 -178.8661 -114.9679 126.4185 5.3946 63.3668 -55.2469 -176.2708 122.2 0.9761 -120.3996 -56.0579 -177.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3922764 0.1730663 0.1604785 -9.91553 -9.91373 -9.90902 -9.90783 -9.90375 -9.90175 -9.89828 -9.89731 -9.89484 -9.89372 -9.89318 -9.88989 -9.88787 -9.88197 -9.88104 -9.88077 -9.87396 -0.97773 -0.96467 -0.78658 -0.75689 -0.74446 -0.73669 -0.71279 -0.68461 -0.66935 -0.66114 -0.62215 -0.61515 -0.61222 -0.59769 -0.56830 -0.55656 -0.54191 -0.52437 -0.50712 -0.47265 -0.46714 -0.46431 -0.44865 -0.44435 -0.43193 -0.42344 -0.41467 -0.40656 -0.40226 -0.39482 -0.38804 -0.38158 -0.37851 -0.37683 -0.37540 -0.36827 -0.35293 -0.35132 -0.34964 -0.34463 -0.33909 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 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 1 -1.3710 4.1671 -2.9381 5.2798 -125.1578 -144.3493 -136.9070 2.5102 -1.5867 0.1511 10.3136 -8.8780 -1.4356 2.5102 -1.5867 0.1511 -24.3294 25.1341 -26.7587 -16.0230 -5.4175 20.9299 -17.2573 -0.3770 17.4397 6.6008 -6758.6224 -2370.4306 -1616.0675 73.8245 -27.9496 -30.0238 -67.6105 -40.6821 38.8014 -1435.4926 -1321.3072 -647.6777 4.3310 -3.0637 14.4432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170908 0.1794722 0.1633816 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= 267 268 269 269 269 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16641 LenP2D= 52090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.10D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.656705596155 -928.848259142527 -0.191553546372 -929.056560121673 -0.208300979145 -927.316454253316 1.740105868357 -928.961336987299 -1.644882733983 -929.180295636234 -0.218958648934 -929.195147635463 -0.014851999229 -929.196584490201 -0.001436854738 -929.196727824442 -0.000143334242 -929.196746972911 -0.000019148469 -929.196950196087 -0.000203223176 -929.196952836879 -0.000002640792 -929.196951277174 0.000001559705 -929.196954731950 -0.000003454776 -929.196954780623 -0.000000048673 -929.196954784060 -0.000000003437 -929.196954784156 -0.000000000096 -929.196954784289 -0.000000000133 -929.196954784275 0.000000000014 -929.196954784 19 9.257733152804e+02 -5.977722272892e+03 2.214576673103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39400571e-01 1.63945922e+00 -1.15593926e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008239747 -0.044839152 0.016280900 0.009922125 0.004835605 0.063773213 -0.002628943 0.007508187 0.009204738 0.007998316 -0.001421352 -0.008583132 0.006272963 0.002494550 0.007306062 -0.001097655 -0.000969632 -0.006602296 0.012617280 0.008496606 0.005912257 -0.011625946 0.000492764 0.002034798 0.006925573 0.009172778 0.003049777 0.002367575 0.002834133 -0.003391456 0.009445230 0.005291906 -0.000495067 -0.003070478 0.006161019 -0.004899854 -0.016622838 0.017520485 -0.026276858 -0.022395129 0.002793040 -0.000327183 -0.005888994 -0.011041789 -0.001365106 -0.005093202 -0.002641545 0.007005613 -0.003442771 -0.002388654 -0.009632338 0.003078641 -0.000120438 -0.043465479 -0.001721490 -0.002372879 0.002851433 0.002873899 0.002229146 0.006834146 -0.001199381 -0.003464232 -0.000234229 -0.000411207 -0.000589167 -0.003798098 -0.000240474 -0.000499387 -0.008607082 0.001290509 -0.002711756 0.007773720 -0.011001581 -0.000173975 -0.003369575 0.008839249 0.002014689 -0.001770730 -0.000361658 -0.003140922 0.005539705 -0.002597879 -0.001313892 -0.006455844 -0.013046703 -0.014640835 0.000772320 0.000277179 -0.009891421 -0.002592624 -0.001813627 0.005154426 -0.001947383 -0.003189089 0.001350375 -0.006895010 -0.004710417 0.004183530 0.001664368 0.008239764 -0.001988384 -0.000149293 0.004588371 0.008369776 -0.000522500 0.002095910 -0.006521542 -0.005692375 0.001411925 0.005853140 -0.008020891 0.006280626 -0.000314031 0.005456451 0.003500044 0.000835282 -0.010127384 -0.003736133 -0.003422110 0.004034873 -0.002448898 0.002186106 0.006343910 -0.003372031 -0.006568673 0.004309369 0.007957782 -0.005068716 -0.006100942 -0.002652118 -0.000861035 0.005155823 -0.003055366 0.006173993 -0.005424026 0.005315813 0.007288508 -0.000246958 -0.001148364 0.006244463 0.006162648 0.007669235 0.001796508 0.004535606 -0.003068599 -0.004607898 0.000666751 -0.001357643 0.007558365 0.004464408 -0.001220905 0.000282639 -0.007741005 0.007011766 0.002451398 0.003601827 0.063773213 0.009592747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.225124248959 -929.225181158159 -0.000056909200 -929.225180243351 0.000000914808 -929.225494020090 -0.000313776739 -929.225495278417 -0.000001258327 -929.225494895559 0.000000382858 -929.225497026988 -0.000002131429 -929.225497115935 -0.000000088947 -929.225497116834 -0.000000000899 -929.225497117216 -0.000000000382 -929.225497117320 -0.000000000104 -929.225497117285 0.000000000035 -929.225497117 12 9.242755217798e+02 -5.970482747842e+03 2.211912581053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. (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 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 -18.771507 -18.748694 -9.995611 -9.969097 -9.930393 -9.926291 -9.923977 -9.918699 -9.917961 -9.916462 -9.909082 -9.907661 -9.904767 -9.902335 -9.900270 -9.896863 -9.896860 -9.894007 -9.888399 -9.882210 -9.881117 -9.871411 -0.964295 -0.936852 -0.779667 -0.750289 -0.739156 -0.727794 -0.706747 -0.676896 -0.663427 -0.658617 -0.614862 -0.612518 -0.605416 -0.599481 -0.564460 -0.555709 -0.539174 -0.522682 -0.504926 -0.471919 -0.461002 -0.455894 -0.448464 -0.436769 -0.422165 -0.415881 -0.411314 -0.403357 -0.400323 -0.389143 -0.382496 -0.381103 -0.374336 -0.371799 -0.371196 -0.360608 -0.352347 -0.347671 -0.347131 -0.341726 -0.338634 -0.335379 -0.333081 -0.329983 -0.326083 -0.325253 -0.317812 -0.312020 -0.307771 -0.303049 -0.300745 -0.292296 -0.282604 -0.276192 -0.274079 -0.270681 -0.234497 -0.213181 -0.209162 -0.201267 -0.185382 -0.094480 -0.079754 -0.024008 -0.002365 0.014536 0.051298 0.071850 0.076194 0.078713 0.085104 0.090765 0.093774 0.098906 0.103197 0.113475 0.114808 0.117992 0.123685 0.125765 0.128775 0.134664 0.135216 0.139894 0.142924 0.150319 0.151576 0.156977 0.157440 0.159027 0.164509 0.169373 0.170153 0.174410 0.176390 0.183104 0.184880 0.192320 0.193960 0.200963 0.203886 0.208374 0.213768 0.215095 0.222705 0.225614 0.230087 0.239239 0.239499 0.244545 0.255799 0.256752 0.262896 0.268682 0.270724 0.276087 0.285515 0.286770 0.293391 0.297244 0.301846 0.306141 0.313418 0.316721 0.329097 0.331098 0.336466 0.345989 0.353492 0.356371 0.361488 0.365861 0.368541 0.369892 0.380522 0.385043 0.390958 0.395808 0.399661 0.406209 0.414704 0.422662 0.428257 0.437044 0.445583 0.454111 0.460553 0.463526 0.465131 0.477934 0.484612 0.486916 0.493195 0.497071 0.502673 0.512245 0.518671 0.521981 0.528574 0.533456 0.539305 0.542495 0.557478 0.560000 0.581447 0.584695 0.591153 0.613478 0.625633 0.632439 0.648751 0.680971 0.693316 0.701293 0.722635 0.729942 0.736707 0.758242 0.790179 0.797640 0.812229 0.823074 0.827743 0.845424 0.872667 0.886105 0.890075 0.909262 0.917247 0.922436 0.930295 0.938076 0.954137 0.972496 0.984170 0.985763 1.008809 1.016994 1.031179 1.038699 1.045166 1.052681 1.070412 1.072239 1.076885 1.085966 1.103752 1.107445 1.111331 1.123931 1.141366 1.149487 1.161535 1.173511 1.181268 1.195979 1.199060 1.211838 1.216648 1.261943 1.276289 1.279793 1.311063 1.321456 1.335786 1.351881 1.366681 1.378753 1.388862 1.414085 1.438403 1.462281 1.481738 1.600814 1.708734 1.728213 22.372728 22.416212 22.434536 22.507325 22.530140 22.577491 22.605501 22.612992 22.621584 22.632058 22.634035 22.666303 22.667624 22.683348 22.695051 22.699517 22.714311 22.724064 22.750918 22.757780 41.530927 41.555580 29.116831 29.117384 15.955029 15.954566 15.955034 15.959359 15.954964 15.954289 15.957042 15.956589 15.958574 15.956645 15.956176 15.957011 15.957887 15.957384 15.956122 15.957452 15.956435 15.955953 15.956134 15.956108 2.672958 2.658227 1.371305 1.393738 1.485675 1.438753 1.420683 1.430776 1.474574 1.479683 1.449790 1.369917 1.409340 1.504008 1.410059 1.482668 1.485110 1.443026 1.244450 1.268703 1.248487 1.198938 1.142786 1.075859 1.212836 1.160999 1.060132 1.173915 1.197629 1.066448 1.420148 1.176235 1.440673 1.139188 1.117858 1.578490 1.231042 1.315113 1.322411 1.586942 1.339430 1.299498 1.219207 1.458587 1.240992 1.053505 1.276874 1.146595 1.318023 1.279837 1.268635 1.282740 1.402626 1.376267 1.276812 1.361442 1.486396 1.820759 1.693840 1.628097 1.785054 1.744944 2.045525 1.481553 1.403248 1.762318 1.133140 1.150218 1.133356 1.113171 1.077688 1.065435 1.086929 1.115593 1.115763 1.129862 1.119984 1.137427 1.220410 1.181117 1.133307 1.086088 1.035344 1.137050 1.132298 1.260224 1.256419 1.398127 1.272446 1.169747 1.233838 1.216862 1.137256 1.145691 1.149342 1.269408 1.259821 1.294285 1.347663 1.289169 1.324588 1.366001 1.222677 1.215393 1.236502 1.350854 1.385610 1.284475 1.249134 1.403260 1.270783 1.514824 1.585436 1.627650 1.451379 1.815476 1.470839 1.426599 1.441900 1.550312 1.472819 1.784767 1.481523 1.649732 1.387886 1.724639 1.728608 1.575033 1.736875 1.891526 1.948150 2.042010 1.811158 1.959892 1.655137 1.983647 1.902665 2.146778 1.883070 1.683107 1.804185 2.157731 1.910469 2.005892 1.753928 1.934144 2.094240 1.860683 2.420904 2.220368 2.269870 1.807046 2.467298 2.120837 2.365856 2.331477 2.106097 2.580448 2.309072 2.512989 2.059193 1.929772 2.083535 2.012617 2.408265 2.624842 1.920034 2.049904 2.434353 2.230684 2.362359 2.218556 2.168744 2.158803 2.060533 2.292369 2.271524 2.300348 2.161710 2.397920 2.475760 2.473256 2.524584 2.451691 2.811138 2.610258 2.930118 2.946652 2.818402 2.943352 2.993515 3.001284 2.841678 2.877419 3.011332 3.034769 3.017536 3.009700 2.907595 2.831010 2.925440 2.750091 2.915883 2.697496 2.781896 2.688774 2.766372 2.664569 2.694445 2.712372 2.628322 2.760906 2.785595 2.781165 2.662713 2.664125 2.664993 2.674947 2.772043 2.791027 2.879276 2.719813 2.789115 2.773698 2.743136 2.992575 2.873651 2.823846 2.835133 2.981747 2.888963 3.036318 3.026321 3.190753 5.040122 4.914542 57.413354 57.406962 57.406123 57.402966 57.413785 57.404642 57.412725 57.393856 57.390159 57.392103 57.391121 57.399609 57.401332 57.379685 57.389236 57.381400 57.398677 57.389071 57.399280 57.396227 105.843759 105.843110 9.242755217798D+02 PT22726.900S 2017-08-31T20:47:56.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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 1.13248 0.85916 0.97584 0.84861 1.03539 1.08915 1.26561 0.35283 0.20750 0.38688 1.13247 0.85920 0.97437 0.84854 1.28632 1.02003 1.08660 0.42476 0.35863 0.20017 1.17434 0.81397 0.72107 0.60785 0.87748 0.83654 0.90184 0.04192 0.01668 0.14560 1.17427 0.81402 0.72097 0.57063 0.85984 0.86249 0.91883 -0.00399 -0.03304 0.10336 1.17421 0.81386 0.72237 0.64152 0.91417 0.88641 0.88128 0.13609 0.05087 0.07080 1.17425 0.81410 0.72226 0.65135 0.85297 0.90180 0.92105 0.05568 0.20239 0.20612 1.17425 0.81406 0.72533 0.63425 0.86719 0.90468 0.90867 0.05269 0.14985 0.21554 1.17420 0.81410 0.71958 0.70183 0.87451 0.93626 0.88928 0.09677 0.19632 0.15254 1.17419 0.81423 0.72276 0.72350 0.93279 0.88567 0.91442 0.25858 0.16397 0.24098 1.17432 0.81394 0.75473 0.35643 0.92589 0.80505 0.89283 -0.12706 0.17875 -0.23470 1.17422 0.81412 0.72126 0.66175 0.87302 0.93256 0.88743 0.12195 0.23209 0.11679 1.17445 0.81399 0.75964 0.33671 0.79378 0.91230 0.85365 0.07960 -0.09103 -0.12048 1.17461 0.81366 0.79240 0.51736 0.70851 0.86211 0.92222 0.17190 0.08451 0.18041 1.17446 0.81389 0.75931 0.56976 0.91217 0.71987 0.94425 0.04863 0.21734 0.17504 1.17417 0.81415 0.72406 0.68895 0.89097 0.89466 0.93334 0.11750 0.12841 0.18648 1.17439 0.81403 0.74688 0.51751 0.82898 0.88611 0.89361 0.24097 0.05075 0.21307 1.17439 0.81400 0.74886 0.48714 0.82502 0.89707 0.88818 0.21342 0.16204 0.07831 1.17454 0.81380 0.79628 0.50281 0.93340 0.71758 0.87719 0.19991 0.16597 0.07502 1.17418 0.81428 0.72673 0.72332 0.92244 0.89561 0.92730 0.22707 0.18681 0.24349 1.17444 0.81406 0.75711 0.35528 0.79851 0.86871 0.89508 0.13657 -0.07585 -0.08773 1.17419 0.81429 0.72739 0.71198 0.92710 0.93349 0.88194 0.22343 0.24837 0.14548 1.17417 0.81428 0.72587 0.71364 0.91952 0.89755 0.93094 0.21312 0.18242 0.23058 0.52139 0.25013 0.52074 0.21143 0.51412 0.24344 0.52278 0.23396 0.51579 0.23705 0.51991 0.25785 0.52949 0.24389 0.52106 0.27749 0.51931 0.26815 0.51588 0.26835 0.51783 0.24774 0.51855 0.23776 0.52213 0.26277 0.51585 0.27085 0.52072 0.29052 0.51591 0.21323 0.51870 0.27291 0.51574 0.26334 0.52146 0.24899 0.52167 0.25937 0.52260 0.29101 0.51477 0.25214 0.51336 0.26019 0.51348 0.25587 0.51277 0.26942 0.51311 0.27261 0.51391 0.24309 0.51253 0.26395 0.51775 0.25622 0.51240 0.26332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.153444 -0.191093 -0.137275 0.012618 -0.291581 -0.501975 -0.446510 -0.555373 -0.831098 0.459825 -0.535187 0.487380 -0.227694 -0.334715 -0.552712 -0.366296 -0.288422 -0.256500 -0.841221 0.363811 -0.787660 -0.802109 0.228478 0.267832 0.242432 0.243265 0.247160 0.222235 0.226616 0.201441 0.212541 0.215768 0.234434 0.243692 0.215099 0.213295 0.188767 0.270862 0.208389 0.220920 0.229553 0.218957 0.186392 0.233093 0.226453 0.230651 0.217815 0.214279 0.242993 0.223513 0.226026 0.224276 0.00000 -9.92629 -9.92398 -9.91870 -9.91796 -9.91646 -9.90908 -9.90766 -9.90477 -9.90233 -9.90027 -9.89686 -9.89686 -9.89401 -9.88840 -9.88221 -9.88112 -9.87141 -0.96430 -0.93685 -0.77967 -0.75029 -0.73916 -0.72779 -0.70675 -0.67690 -0.66343 -0.65862 -0.61486 -0.61252 -0.60542 -0.59948 -0.56446 -0.55571 -0.53917 -0.52268 -0.50493 -0.47192 -0.46100 -0.45589 -0.44846 -0.43677 -0.42216 -0.41588 -0.41131 -0.40336 -0.40032 -0.38914 -0.38250 -0.38110 -0.37434 -0.37180 -0.37120 -0.36061 -0.35235 -0.34767 -0.34713 -0.34173 -0.33863 -0.33538 -0.33308 -0.32998 -0.32608 -0.32525 -0.31781 -0.31202 -0.30777 -0.30305 -0.30074 -0.29230 -0.28260 -0.27619 -0.27408 -0.27068 -0.23450 -0.21318 -0.20916 -0.20127 -0.18538 -0.09448 -0.07975 -0.02401 -0.00237 0.01454 0.05130 0.07185 0.07619 0.07871 0.08510 0.09076 0.09377 0.09891 0.10320 0.11348 0.11481 0.11799 0.12369 0.12577 0.12877 0.13466 0.13522 0.13989 0.14292 0.15032 0.15158 0.15698 0.15744 0.15903 0.16451 0.16937 0.17015 0.17441 0.17639 0.18310 0.18488 0.19232 0.19396 0.20096 0.20389 0.20837 0.21377 0.21509 0.22270 0.22561 0.23009 0.23924 0.23950 0.24455 0.25580 0.25675 0.26290 0.26868 0.27072 0.27609 0.28551 0.28677 0.29339 0.29724 0.30185 0.30614 0.31342 0.31672 0.32910 0.33110 0.33647 0.34599 0.35349 0.35637 0.36149 0.36586 0.36854 0.36989 0.38052 0.38504 0.39096 0.39581 0.39966 0.40621 0.41470 0.42266 0.42826 0.43704 0.44558 0.45411 0.46055 0.46353 0.46513 0.47793 0.48461 0.48692 0.49319 0.49707 0.50267 0.51224 0.51867 0.52198 0.52857 0.53346 0.53931 0.54250 0.55748 0.56000 0.58145 0.58469 0.59115 0.61348 0.62563 0.63244 0.64875 0.68097 0.69332 0.70129 0.72264 0.72994 0.73671 0.75824 0.79018 0.79764 0.81223 0.82307 0.82774 0.84542 0.87267 0.88610 0.89008 0.90926 0.91725 0.92244 0.93029 0.93808 0.95414 0.97250 0.98417 0.98576 1.00881 1.01699 1.03118 1.03870 1.04517 1.05268 1.07041 1.07224 1.07688 1.08597 1.10375 1.10744 1.11133 1.12393 1.14137 1.14949 1.16153 1.17351 1.18127 1.19598 1.19906 1.21184 1.21665 1.26194 1.27629 1.27979 1.31106 1.32146 1.33579 1.35188 1.36668 1.37875 1.38886 1.41408 1.43840 1.46228 1.48174 1.60081 1.70873 1.72821 22.37273 22.41621 22.43454 22.50733 22.53014 22.57749 22.60550 22.61299 22.62158 22.63206 22.63403 22.66630 22.66762 22.68335 22.69505 22.69952 22.71431 22.72406 22.75092 22.75778 41.53093 41.55558 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 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 -18.77151 -18.74869 -9.99561 -9.96910 -9.93039 -9.92629 -9.92398 -9.91870 -9.91796 -9.91646 -9.90908 -9.90766 -9.90477 -9.90233 -9.90027 -9.89686 -9.89686 -9.89401 -9.88840 -9.88221 -9.88112 -9.87141 -0.96430 -0.93685 -0.77967 -0.75029 -0.73916 -0.72779 -0.70675 -0.67690 -0.66343 -0.65862 -0.61486 -0.61252 -0.60542 -0.59948 -0.56446 -0.55571 -0.53917 -0.52268 -0.50493 -0.47192 -0.46100 -0.45589 -0.44846 -0.43677 -0.42216 -0.41588 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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5.2841766,-3.6470717,-1.6371049,2.3610828,-2.013653,0.9849399 C01 [X(C20H30O2)] -1.2488803 1.2098526 -1.4882709 @ 0.000022246 -0.000004876 -0.000007167 -0.000009617 0.000006409 0.000000129 0.000023627 0.000042930 -0.000023055 -0.000022356 0.000002273 0.000018999 0.000001136 -0.000044013 0.000010633 -0.000009382 -0.000016547 0.000009031 0.000039767 -0.000018870 0.000002199 0.000006122 -0.000001822 0.000004449 -0.000016730 0.000002421 -0.000008554 -0.000000161 0.000020331 0.000042035 -0.000030141 -0.000016250 0.000002409 0.000003686 -0.000002494 -0.000010334 -0.000027800 -0.000005037 0.000030381 0.000012165 -0.000003299 -0.000017647 0.000009538 -0.000025749 0.000000241 -0.000005967 0.000010582 0.000010224 0.000014061 0.000014169 0.000008019 0.000000970 0.000002872 -0.000010347 0.000000164 -0.000002720 -0.000003385 -0.000000589 -0.000001421 -0.000020679 -0.000002587 0.000006370 0.000001696 -0.000008208 0.000007100 0.000010797 0.000001786 -0.000001830 0.000002349 -0.000005200 0.000007245 -0.000010267 0.000002070 0.000008936 -0.000011258 0.000012332 0.000003699 -0.000009086 -0.000003370 -0.000003846 -0.000001948 0.000001273 -0.000004518 -0.000000012 -0.000003749 -0.000005561 -0.000000097 0.000000446 -0.000001409 0.000000799 -0.000002729 -0.000005011 -0.000007190 -0.000002146 -0.000004798 -0.000001670 -0.000011382 0.000005472 0.000001193 -0.000009206 -0.000002563 0.000001132 0.000006557 0.000006575 -0.000002340 0.000005752 -0.000001152 -0.000004069 0.000007289 0.000000030 -0.000009596 0.000000398 0.000005811 0.000005260 0.000002064 -0.000003451 0.000001096 0.000001623 -0.000000133 0.000003241 0.000001187 -0.000002197 -0.000001419 -0.000002997 -0.000006450 0.000001416 -0.000000925 0.000002722 0.000001718 -0.000002172 -0.000004223 -0.000001407 -0.000001580 -0.000007121 -0.000003737 -0.000000894 -0.000002508 -0.000003317 0.000005366 0.000004030 -0.000000988 0.000004694 0.000009789 0.000001181 -0.000003502 0.000011479 0.000007457 -0.000003058 0.000008732 -0.000001658 -0.000001551 0.000003867 -0.000002229 0.000001678 0.000006024 -0.000004628 272.21279999999985 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000155519 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31752.inp" -scrdir="/scratch/" chk=000155519-Freq.chk nprocshared=4 mem=3GB #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 000155519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000095 0.087528 0.023784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.870266e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.0691475783 280 648 280 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 52 52 52 1.00e+00 60 F C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,19,9,11,15,17,16,7,14,8,6,18,13,20,12,4,10,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:52O1O1CCCCCCCC3CC3C3C3CC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s4;s5;s7;s8;s1s5;s10;s14;s12s15;s11;s2s10;s12;s17;s20;s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170907 0.1794722 0.1633816 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= 92358 LenC2= 16641 LenP2D= 52090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.10D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 271 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.722964776021 -928.894663293982 -0.171698517961 -929.031467946327 -0.136804652345 -926.532700393687 2.498767552640 -928.832380940642 -2.299680546955 -929.117174501026 -0.284793560384 -929.146556930838 -0.029382429812 -929.207636966205 -0.061080035368 -929.224545492627 -0.016908526421 -929.225228701969 -0.000683209343 -929.225339629990 -0.000110928021 -929.225348916737 -0.000009286747 -929.225498820926 -0.000149904189 -929.225501786920 -0.000002965994 -929.225499828732 0.000001958188 -929.225502651726 -0.000002822995 -929.225502736768 -0.000000085041 -929.225502742973 -0.000000006205 -929.225502743134 -0.000000000161 -929.225502743192 -0.000000000058 -929.225502743240 -0.000000000048 -929.225502743 21 9.242755819450e+02 -5.970483021369e+03 2.211912789103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.50D+02 9.26D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.16D+02 2.74D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.13D-01 3.28D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.93D-05 5.08D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.30D-09 6.41D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.62D-13 7.31D-08. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.21D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.432 8.446 218.058 -4.647 10.010 190.803 395.002 21.035 405.335 -0.170 40.058 361.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11598S 2017-08-31T21:36:35.000+02:00 -18.77150 -18.74870 -9.99561 -9.96910 -9.93040 -9.92629 -9.92401 -9.91872 -9.91795 -9.91647 -9.90906 -9.90766 -9.90475 -9.90233 -9.90026 -9.89686 -9.89685 -9.89400 -9.88838 -9.88220 -9.88112 -9.87141 -0.96429 -0.93686 -0.77967 -0.75029 -0.73916 -0.72779 -0.70674 -0.67690 -0.66343 -0.65862 -0.61486 -0.61252 -0.60541 -0.59948 -0.56446 -0.55571 -0.53917 -0.52268 -0.50492 -0.47192 -0.46101 -0.45589 -0.44846 -0.43677 -0.42216 -0.41588 -0.41131 -0.40335 -0.40032 -0.38914 -0.38249 -0.38110 -0.37433 -0.37180 -0.37120 -0.36061 -0.35235 -0.34767 -0.34713 -0.34172 -0.33863 -0.33538 -0.33308 -0.32998 -0.32608 -0.32525 -0.31781 -0.31202 -0.30777 -0.30305 -0.30074 -0.29229 -0.28260 -0.27619 -0.27407 -0.27068 -0.23451 -0.21318 -0.20916 -0.20127 -0.18538 -0.09449 -0.07975 -0.02401 -0.00237 0.01453 0.05130 0.07186 0.07620 0.07871 0.08510 0.09077 0.09378 0.09891 0.10320 0.11349 0.11481 0.11799 0.12367 0.12577 0.12877 0.13467 0.13523 0.13990 0.14292 0.15032 0.15158 0.15698 0.15743 0.15902 0.16451 0.16938 0.17016 0.17441 0.17639 0.18310 0.18489 0.19232 0.19395 0.20096 0.20389 0.20837 0.21377 0.21510 0.22270 0.22560 0.23008 0.23924 0.23949 0.24455 0.25577 0.25676 0.26289 0.26868 0.27072 0.27606 0.28552 0.28676 0.29337 0.29720 0.30185 0.30614 0.31342 0.31671 0.32910 0.33111 0.33645 0.34600 0.35350 0.35637 0.36147 0.36585 0.36854 0.36990 0.38053 0.38504 0.39096 0.39578 0.39964 0.40621 0.41469 0.42264 0.42825 0.43705 0.44560 0.45412 0.46056 0.46351 0.46514 0.47793 0.48464 0.48693 0.49321 0.49706 0.50268 0.51225 0.51868 0.52200 0.52859 0.53343 0.53934 0.54250 0.55749 0.56000 0.58144 0.58471 0.59117 0.61346 0.62563 0.63245 0.64874 0.68096 0.69331 0.70131 0.72263 0.72993 0.73671 0.75824 0.79019 0.79763 0.81220 0.82306 0.82775 0.84541 0.87265 0.88607 0.89007 0.90925 0.91723 0.92244 0.93028 0.93808 0.95412 0.97250 0.98417 0.98576 1.00879 1.01699 1.03118 1.03870 1.04516 1.05268 1.07040 1.07223 1.07686 1.08597 1.10375 1.10745 1.11133 1.12393 1.14137 1.14948 1.16152 1.17349 1.18126 1.19598 1.19904 1.21184 1.21664 1.26194 1.27629 1.27979 1.31106 1.32145 1.33578 1.35187 1.36669 1.37875 1.38882 1.41409 1.43837 1.46229 1.48174 1.60080 1.70871 1.72819 22.37272 22.41622 22.43454 22.50732 22.53015 22.57749 22.60550 22.61300 22.62159 22.63206 22.63404 22.66630 22.66763 22.68335 22.69505 22.69952 22.71431 22.72407 22.75091 22.75779 41.53094 41.55558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.168954 -0.229894 -0.089275 -0.037792 -0.257318 -0.493461 -0.428375 -0.533636 -0.789542 0.415793 -0.486687 0.477173 -0.189387 -0.298746 -0.535790 -0.357711 -0.310665 -0.243342 -0.833127 0.376137 -0.798136 -0.801949 0.199559 0.241382 0.208147 0.243803 0.242259 0.201764 0.230097 0.189772 0.208925 0.211575 0.233804 0.217571 0.197780 0.204881 0.172352 0.268573 0.201872 0.221235 0.225789 0.229006 0.208528 0.230795 0.225807 0.230044 0.259117 0.207760 0.227030 0.233443 0.219322 0.222694 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 O O C C C C C C C C C C C C C C C C C C C C -0.168954 -0.229894 0.110285 0.203589 -0.049171 -0.007400 0.003487 -0.134939 -0.126594 0.415793 -0.084026 0.477173 -0.017035 -0.030172 -0.112683 -0.131922 -0.081659 -0.034814 -0.146480 0.376137 -0.104230 -0.126491 0.00000 1.43413036e+00 1.77069702e+00 2.15335358e-01 2.54432133e+02 8.44561452e+00 2.18057651e+02 -4.64739247e+00 1.00098980e+01 1.90802989e+02 -9.4331 -3.2323 -0.0006 0.0001 0.0006 8.3501 19.2721 32.9784 51.5438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9709 32.8969 51.5241 52.8274 64.4783 68.3592 78.7397 98.3521 127.8444 144.6017 146.8677 167.8833 170.7592 183.6975 186.2700 201.6330 218.0736 229.7738 241.9444 252.5193 271.8660 291.8361 294.1368 306.6249 310.6182 336.1285 357.1034 374.2563 385.0846 394.0160 413.9188 436.5232 448.5364 460.3043 469.6195 498.9902 509.0740 528.9400 579.0649 595.0814 655.5146 694.2866 739.8008 754.4737 782.3148 796.4430 808.6931 836.2450 851.2973 863.8051 882.1557 886.7901 919.1952 942.1702 948.2885 949.9314 961.4868 973.2109 986.9432 992.3607 998.0511 998.9634 1006.7960 1021.6499 1033.7724 1041.9943 1063.6641 1065.7729 1075.1215 1085.1140 1088.9694 1100.0836 1117.3055 1132.5415 1139.4865 1169.3101 1180.7716 1189.4905 1195.1991 1228.3679 1236.6810 1242.8635 1245.7997 1268.9206 1277.9012 1288.0172 1294.1859 1303.8552 1307.5576 1314.0370 1330.5756 1339.9577 1343.2821 1347.8575 1350.8649 1361.0879 1389.0141 1391.1739 1392.1266 1393.1317 1400.5216 1417.3173 1456.3355 1457.1849 1459.5111 1460.9077 1464.8290 1470.9372 1473.0396 1473.4164 1474.7348 1478.6517 1484.8600 1495.5443 1501.8107 1559.5732 1625.8071 1646.0424 1672.8980 1691.3035 2845.8067 2927.0059 2940.7358 2957.7691 2959.0207 2959.5879 2963.8794 2974.2881 2974.8694 2979.2445 2986.8549 2989.0291 2991.1961 3002.4921 3023.3217 3030.2829 3031.5091 3034.9101 3035.0283 3041.0273 3042.2024 3065.3701 3068.9841 3072.9591 3080.2276 3080.5702 3085.9462 3088.1843 3095.1442 3107.5100 4.5689 3.2903 4.2539 4.2623 5.3533 3.5462 3.1332 5.8646 3.3949 1.0799 5.6256 2.0673 1.8257 2.4035 2.3283 2.1517 1.5192 2.7172 3.1302 2.2468 2.7108 2.0074 2.1694 2.3070 2.2638 2.1946 2.6970 2.5081 2.4482 2.6631 2.1766 3.0408 3.0836 2.3451 3.4633 2.3798 2.7557 2.6703 3.3393 3.0203 3.2592 3.0754 3.2855 2.4152 3.0385 2.0525 1.6270 1.4020 1.6246 1.8874 1.8396 1.7244 1.7466 1.7729 1.6227 1.3788 1.6307 2.5982 2.1886 2.0265 1.2593 1.9695 2.2706 2.3955 2.0092 1.5910 2.4523 2.4750 2.1905 1.7981 1.9257 2.5043 1.8901 2.1837 1.6179 1.4359 1.6909 1.3384 1.5153 1.3702 1.9276 1.4518 1.5139 1.3188 1.4184 1.3327 1.2628 1.3680 1.1758 1.2317 1.3391 1.4376 1.3939 1.4046 1.4590 1.3849 1.2992 1.2413 1.2328 1.2528 1.2354 1.3578 1.0770 1.0535 1.0495 1.0779 1.0634 1.0653 1.0656 1.0632 1.0906 1.0626 1.0728 1.0874 1.0587 7.0507 7.9526 6.5022 6.6421 6.3273 1.0833 1.0805 1.0792 1.0379 1.0374 1.0632 1.0382 1.0481 1.0796 1.0660 1.0755 1.0591 1.0597 1.0623 1.0969 1.0965 1.0974 1.0999 1.0969 1.0949 1.1003 1.0965 1.0923 1.0994 1.0970 1.0984 1.0980 1.0962 1.0892 1.0915 0.0009 0.0021 0.0067 0.0070 0.0131 0.0098 0.0114 0.0334 0.0327 0.0133 0.0715 0.0343 0.0314 0.0478 0.0476 0.0515 0.0426 0.0845 0.1080 0.0844 0.1180 0.1007 0.1106 0.1278 0.1287 0.1461 0.2026 0.2070 0.2139 0.2436 0.2197 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0.2153 6.3142 0.1701 0.3796 3.9384 6.5435 10.6096 3.2460 4.5737 2.9906 2.3553 5.5596 3.2874 1.2749 4.3115 5.1109 0.6159 12.0713 9.7700 34.0410 3.3601 1.6058 18.5808 10.9863 24.7510 13.0112 3.1770 29.6265 9.7968 16.5943 1.0562 8.8117 0.9365 15.5764 0.8353 0.1122 0.7073 7.7308 9.9754 9.1743 1.8431 9.5676 5.8545 8.5291 8.3210 1.5652 7.5489 7.9823 1.1714 0.6187 8.1893 6.1275 6.9675 18.0176 4.1858 14.7602 30.1909 2.0816 14.6248 3.1547 3.9314 7.7155 0.4073 5.6846 2.0872 0.1912 2.9348 1.6493 0.9875 3.9579 1.2492 0.7302 0.8985 13.5398 24.3114 18.6948 10.9450 19.6624 4.9933 6.9737 3.7746 14.5201 2.9530 11.5690 2.0841 6.6154 20.7448 5.2432 29.1137 13.5753 23.9727 0.8556 214.2510 143.2893 28.9084 5.3619 4.6651 104.4659 11.4621 35.5189 32.3827 34.4331 28.7285 39.7155 22.5474 32.5520 49.0095 39.2896 42.8267 17.0998 18.4488 38.9383 26.1119 2.6343 36.7003 38.6459 34.5877 14.3676 31.3420 21.6088 39.8223 45.3109 34.5406 27.4789 36.1398 2.2634 45.0339 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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