Gaussian 09 GINC-KIMIK2027 CBGUSER 000266874 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 446.18669999999975 0 1 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25827.inp" -scrdir="/scratch/" chk=000266874.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266874 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 79 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 11 3 4 8 16 15 26 14 15 10 12 10 11 29 30 31 32 14 15 13 17 14 18 21 22 19 33 20 34 20 35 36 23 37 24 38 25 39 25 40 27 28 41 42 43 44 45 46 47 48 1.9809 1.4521 1.4501 1.744 1.7075 1.3613 1.4805 1.2066 1.2098 1.4906 1.433 1.5388 1.5298 1.1147 1.1096 1.1138 1.123 1.5571 1.5289 1.4106 1.4096 1.4883 1.4095 1.4037 1.4014 1.3921 1.0963 1.392 1.0956 1.4017 1.0913 1.0886 1.3918 1.0972 1.3942 1.101 1.408 1.0882 1.4051 1.0899 1.4908 1.511 1.1034 1.111 1.0981 1.1009 1.1018 1.0972 1.0989 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 15 2 2 10 10 10 10 11 11 29 8 8 8 9 9 31 1 1 1 9 9 14 8 8 13 12 12 14 6 6 11 5 5 7 2 2 21 12 12 19 13 13 20 17 17 20 18 18 19 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 5 5 5 28 28 41 25 25 25 43 43 44 26 26 26 46 46 47 2 2 2 2 2 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 8 16 8 16 16 26 10 12 12 11 29 30 29 30 30 9 31 32 31 32 32 9 14 15 14 15 15 13 17 17 14 18 18 11 13 13 7 11 11 21 22 22 19 33 33 20 34 34 20 35 35 19 36 36 23 37 37 24 38 38 25 39 39 25 40 40 24 27 27 28 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.8765 103.327 112.1702 107.5045 109.624 103.9664 116.973 116.9773 120.8201 115.4557 112.7569 107.3403 110.8837 110.3338 109.5983 105.6691 112.1147 111.0183 107.5686 109.3544 109.1485 107.4988 108.5304 107.7349 105.7681 112.5401 112.0027 109.9368 119.6314 120.1772 120.1656 125.1358 118.6995 116.0793 120.0604 121.1898 118.701 123.0236 109.606 127.3674 119.4714 120.9807 119.5426 119.9819 120.0913 119.9126 121.0448 118.7136 120.2391 120.3705 119.7668 119.8615 119.7337 120.1602 120.1056 120.4622 119.8171 119.7203 120.2418 120.5182 119.2393 120.0288 119.9385 120.0327 120.2573 119.5662 120.1742 119.466 120.6439 119.8899 103.8766 108.8923 104.9935 113.7012 114.0776 110.5791 113.2362 111.5181 111.0582 106.9882 106.9671 106.7187 111.011 111.412 111.6261 107.7447 108.0761 106.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 4 4 8 8 26 26 15 15 15 2 2 2 12 12 12 2 2 10 10 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 1 1 9 9 15 15 1 1 9 9 14 14 8 8 17 17 8 8 13 13 12 12 18 18 12 12 14 14 2 2 22 22 2 2 21 21 12 12 33 33 13 13 34 34 17 17 35 35 16 16 37 37 16 16 38 38 21 21 39 39 22 22 40 40 23 23 23 24 24 24 5 5 5 41 41 41 42 42 42 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 16 16 16 16 16 16 15 15 26 26 26 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 10 12 10 12 10 12 21 22 21 22 21 22 7 11 28 41 42 9 31 32 9 31 32 13 17 13 17 8 31 32 8 31 32 8 31 32 1 14 15 1 14 15 1 14 15 6 13 6 13 6 13 5 7 5 7 5 7 14 18 14 18 19 33 19 33 6 11 6 11 20 34 20 34 23 37 23 37 24 38 24 38 20 35 20 35 19 36 19 36 18 36 18 36 25 39 25 39 25 40 25 40 24 27 24 27 23 27 23 27 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 42.5107 -167.574 -84.0088 65.9065 159.8031 -50.2816 -137.2929 41.8685 -2.9519 176.2094 111.7397 -69.099 8.1491 -171.2633 -157.3802 -35.9023 82.5395 -155.9283 81.4317 -35.9252 52.5467 -70.0933 172.5498 136.8871 -41.2651 -72.7673 109.0805 39.1209 162.6991 -79.957 160.8391 -75.5828 41.7612 -84.2022 39.3759 156.7199 157.7966 -83.0628 41.4015 37.7876 156.9281 -78.6076 -78.1689 40.9716 165.4359 -32.5594 144.9279 -152.1628 25.3245 82.2433 -100.2694 -74.4845 106.1354 43.5677 -135.8124 169.4674 -9.9127 -0.9842 -177.4847 177.1682 0.6677 177.754 -3.6173 -0.3883 178.2404 -150.2427 32.2995 26.3399 -151.1179 -0.7304 178.6997 -177.5444 1.8857 179.4288 -0.3613 0.2553 -179.5349 -179.5167 0.7965 -0.3559 179.9573 0.152 179.7584 -178.4791 1.1273 0.5034 -179.7335 -178.918 0.845 -0.2074 -179.9706 -179.8135 0.4233 0.0731 -179.9855 179.8634 -0.1952 0.1284 -179.317 179.8192 0.3738 -0.3005 179.5283 179.7581 -0.4131 0.2002 -179.6299 179.6423 -0.1879 4.0668 124.802 -116.3059 -176.1051 -55.3699 63.5222 -176.331 -56.2447 63.0172 65.4596 -174.4541 -55.1923 -62.6106 57.4757 176.7376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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 48 48 48 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= 22366 NPrTT= 112733 LenC2= 19736 LenP2D= 60687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.11D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00320 0.00527 0.00629 0.00659 0.00900 0.00988 0.01412 0.01555 0.01588 0.01747 0.01788 0.01861 0.01994 0.02025 0.02052 0.02077 0.02087 0.02089 0.02108 0.02116 0.02124 0.02129 0.02133 0.02154 0.02172 0.02385 0.02427 0.02577 0.03202 0.03766 0.04564 0.04857 0.05446 0.05483 0.05603 0.05657 0.05898 0.06580 0.06634 0.07171 0.07314 0.07334 0.08381 0.08775 0.08913 0.10159 0.10634 0.11245 0.11571 0.12350 0.13349 0.14048 0.14482 0.15159 0.15881 0.15962 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16027 0.16092 0.16143 0.16193 0.17860 0.19148 0.19921 0.20748 0.21582 0.21951 0.22012 0.22022 0.22491 0.22739 0.23456 0.24056 0.24645 0.24999 0.25096 0.25234 0.25628 0.25750 0.26187 0.26886 0.27775 0.28330 0.28823 0.29177 0.30982 0.31378 0.31694 0.32109 0.32262 0.32488 0.32645 0.32746 0.33249 0.33315 0.33456 0.33575 0.33656 0.33803 0.33831 0.33904 0.33970 0.34002 0.34079 0.34147 0.34194 0.34662 0.34818 0.34960 0.35012 0.35963 0.39705 0.40157 0.41028 0.41465 0.41888 0.43803 0.44655 0.44880 0.45343 0.45916 0.46155 0.46567 0.48214 0.51632 0.53116 0.66837 0.95176 0.98674 1.01278 RFO step: Lambda=-3.10032899D-08. 1 2 3 0.00119921 0.00000125 0.00000000 0.00000093 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.89677 3.07498 3.08787 3.58147 3.56174 2.60461 2.84433 2.37322 2.36882 2.81060 2.70833 2.93413 2.92844 2.08171 2.08720 2.09469 2.08310 2.96099 2.91509 2.70331 2.67962 2.84488 2.68490 2.65200 2.65497 2.66638 2.06993 2.65938 2.06902 2.67440 2.07027 2.06873 2.66941 2.06883 2.66687 2.06936 2.68212 2.07047 2.68674 2.07114 2.86701 2.87892 2.08686 2.08617 2.08407 2.08919 2.09027 2.08868 2.08463 2.08522 2.05947 1.78588 1.96097 1.98511 1.88232 1.76873 2.03428 1.95878 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-0.00010 -0.00004 0.00001 -0.00019 -0.00014 -0.00005 -0.00011 -0.00002 -0.00008 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00006 -0.00005 -0.00011 -0.00010 0.00009 0.00008 0.00010 0.00009 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00003 0.00004 0.00005 0.00005 0.00015 0.00007 0.00016 -0.00005 -0.00015 -0.00006 -0.00016 -0.00185 -0.00192 -0.00193 -0.00175 -0.00183 -0.00183 0.00074 0.00080 0.00071 0.00062 0.00068 0.00059 0.00064 0.00071 0.00062 3.89684 3.07490 3.08774 3.58180 3.56170 2.60461 2.84429 2.37324 2.36883 2.81068 2.70843 2.93422 2.92843 2.08169 2.08718 2.09469 2.08309 2.96103 2.91511 2.70331 2.67961 2.84490 2.68492 2.65198 2.65500 2.66639 2.06993 2.65938 2.06903 2.67443 2.07028 2.06873 2.66943 2.06884 2.66686 2.06935 2.68212 2.07047 2.68677 2.07114 2.86703 2.87893 2.08686 2.08617 2.08407 2.08922 2.09026 2.08868 2.08465 2.08524 2.05952 1.78592 1.96083 1.98503 1.88238 1.76880 2.03439 1.95869 2.04543 2.06034 1.96863 1.87994 1.93780 1.90548 1.88709 1.88299 1.90157 1.95723 1.86385 1.91400 1.91367 1.91267 1.85817 1.86157 1.82254 1.99030 1.99008 1.92694 2.04723 2.14047 2.09487 2.17419 2.07264 2.03618 2.11264 2.09139 2.07803 2.17327 1.93082 2.17892 2.02911 2.08788 2.16474 2.09607 2.08170 2.10540 2.11454 2.05258 2.11599 2.10070 2.08490 2.09753 2.08747 2.09591 2.09980 2.05078 2.10120 2.13120 2.04246 2.13441 2.10602 2.11416 2.08074 2.08828 2.12204 2.07224 2.08890 2.07210 2.11137 2.09971 1.86099 1.88205 1.86239 1.97239 1.96434 1.91567 1.95026 1.94029 1.93710 1.88395 1.88193 1.86696 1.90895 1.93564 1.94066 1.88600 1.89197 1.89928 0.89662 -2.91946 -1.34425 1.12285 2.92389 -0.89219 -2.17354 0.91236 0.12569 -3.07160 2.21536 -0.98193 0.04663 -3.11386 -2.99965 -0.87660 1.18050 -2.74330 1.41772 -0.67765 1.07906 -1.04310 -3.13847 2.48559 -0.61851 -1.37024 1.80885 0.55898 2.70722 -1.47511 2.66292 -1.47203 0.62883 -1.56221 0.58603 2.68689 2.78756 -1.44779 0.78760 0.69830 2.74613 -1.30166 -1.34597 0.70186 2.93725 -0.47465 2.61578 -2.52052 0.56991 1.49541 -1.69735 -1.34590 1.77672 0.67499 -2.48557 2.94237 -0.21820 0.02055 -3.10052 3.12568 0.00461 3.09064 -0.05552 -0.01247 3.12456 -2.76243 0.42969 0.35902 -2.73204 0.00394 3.13215 -3.11874 0.00947 3.09146 -0.04667 0.00829 -3.12984 -3.09627 0.07127 -0.01495 -3.13059 0.01186 -3.14041 -3.12510 0.00581 -0.00461 3.14069 -3.13234 0.01297 -0.00333 3.13453 -3.13417 0.00370 0.00108 -3.14003 3.13915 -0.00196 0.01255 -3.12612 3.12863 -0.01003 -0.00299 3.13429 3.13811 -0.00779 -0.00410 -3.14141 3.13454 -0.00277 0.06010 2.16620 -2.04122 -3.08587 -0.97976 1.09600 3.13460 -1.07018 1.04569 1.06990 -3.13488 -1.01901 -1.11231 0.96610 3.08196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.008576 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.971568e-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 1 2 2 2 2 5 5 6 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 11 3 4 8 16 15 26 14 15 10 12 10 11 29 30 31 32 14 15 13 17 14 18 21 22 19 33 20 34 20 35 36 23 37 24 38 25 39 25 40 27 28 41 42 43 44 45 46 47 48 2.0621 1.6272 1.634 1.8952 1.8848 1.3783 1.5052 1.2559 1.2535 1.4873 1.4332 1.5527 1.5497 1.1016 1.1045 1.1085 1.1023 1.5669 1.5426 1.4305 1.418 1.5054 1.4208 1.4034 1.4049 1.411 1.0954 1.4073 1.0949 1.4152 1.0955 1.0947 1.4126 1.0948 1.4112 1.0951 1.4193 1.0956 1.4218 1.096 1.5172 1.5235 1.1043 1.104 1.1028 1.1056 1.1061 1.1053 1.1031 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 15 2 2 10 10 10 10 11 11 29 8 8 8 9 9 31 1 1 1 9 9 14 8 8 13 12 12 14 6 6 11 5 5 7 2 2 21 12 12 19 13 13 20 17 17 20 18 18 19 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 5 5 5 28 28 41 25 25 25 43 43 44 26 26 26 46 46 47 2 2 2 2 2 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 8 16 8 16 16 26 10 12 12 11 29 30 29 30 30 9 31 32 31 32 32 9 14 15 14 15 15 13 17 17 14 18 18 11 13 13 7 11 11 21 22 22 19 33 33 20 34 34 20 35 35 19 36 36 23 37 37 24 38 38 25 39 39 25 40 40 24 27 27 28 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.999 102.3235 112.3554 113.7385 107.849 101.3407 116.5559 112.2296 117.197 118.0618 112.792 107.7096 111.029 109.1824 108.1228 107.8842 108.954 112.141 106.7874 109.6662 109.6448 109.5881 106.467 106.6562 104.424 114.0354 114.0214 110.4093 117.2996 122.6387 120.0268 124.5676 118.7545 116.668 121.0434 119.825 119.0671 124.5141 110.6304 124.8461 116.2541 119.6318 124.0306 120.0958 119.2728 120.631 121.1527 117.6074 121.2353 120.3617 119.4558 120.1797 119.6045 120.0854 120.3098 117.5008 120.3892 122.1096 117.0237 122.2944 120.6649 121.1326 119.216 119.6514 121.5847 118.7284 119.6867 118.7226 120.9718 120.3052 106.6249 107.8294 106.7146 113.0092 112.5441 109.7638 111.7418 111.1729 110.9846 107.9446 107.8246 106.9692 109.3727 110.9028 111.1927 108.0588 108.4011 108.8255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 16 16 3 3 4 4 8 8 26 26 15 15 15 2 2 2 12 12 12 2 2 10 10 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 1 1 9 9 15 15 1 1 9 9 14 14 8 8 17 17 8 8 13 13 12 12 18 18 12 12 14 14 2 2 22 22 2 2 21 21 12 12 33 33 13 13 34 34 17 17 35 35 16 16 37 37 16 16 38 38 21 21 39 39 22 22 40 40 23 23 23 24 24 24 5 5 5 41 41 41 42 42 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 8 8 8 8 8 16 16 16 16 16 16 15 15 26 26 26 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 28 28 10 12 10 12 10 12 21 22 21 22 21 22 7 11 28 41 42 9 31 32 9 31 32 13 17 13 17 8 31 32 8 31 32 8 31 32 1 14 15 1 14 15 1 14 15 6 13 6 13 6 13 5 7 5 7 5 7 14 18 14 18 19 33 19 33 6 11 6 11 20 34 20 34 23 37 23 37 24 38 24 38 20 35 20 35 19 36 19 36 18 36 18 36 25 39 25 39 25 40 25 40 24 27 24 27 23 27 23 27 43 44 45 43 44 45 46 47 48 46 47 48 46 47 51.3521 -167.2607 -77.0383 64.3488 167.5128 -51.1001 -124.552 52.2583 7.1843 -176.0054 126.9148 -56.2748 2.6763 -178.3974 -172.0122 -50.3746 67.4947 -157.1699 81.2358 -38.8177 61.8069 -59.7874 -179.8409 142.3961 -35.4517 -78.4956 103.6566 32.0459 155.1331 -84.4956 152.5976 -84.3152 36.0561 -89.489 33.5983 153.9696 159.7199 -82.9521 45.1303 40.0147 157.3428 -74.5749 -77.1135 40.2146 168.297 -27.2186 149.8574 -144.4376 32.6385 85.6574 -97.2665 -77.1177 101.8043 38.6721 -142.406 168.5845 -12.4935 1.1655 -177.6492 179.0723 0.2576 177.0813 -3.1774 -0.7097 179.0316 -158.2533 24.6343 20.5839 -156.5285 0.228 179.4586 -178.6798 0.5508 177.1305 -2.6677 0.4762 -179.3221 -177.4057 4.0825 -0.8578 -179.3695 0.6807 -179.9308 -179.057 0.3314 -0.2609 179.9513 -179.4635 0.7487 -0.1962 179.5911 -179.5802 0.2071 0.0627 -179.9086 179.8573 -0.114 0.7179 -179.1151 179.2554 -0.5776 -0.1744 179.5733 179.7967 -0.4555 -0.2318 -179.9813 179.5996 -0.1498 3.5494 124.2245 -116.8429 -176.7069 -56.0317 62.9009 179.5569 -61.3627 59.8728 61.2653 -179.6542 -58.4188 -63.7679 55.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 446.18669999999975 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277506 0.000000 6.167935 1.452145 0.000000 7.344664 1.450064 2.499039 0.000000 3.215779 4.198806 3.483616 5.416627 0.000000 2.995563 5.489246 5.951419 6.531215 4.413688 0.000000 3.664108 3.896123 3.658152 5.308474 2.260972 3.203527 0.000000 4.812574 1.743999 2.513523 2.581766 3.477713 4.103051 3.296189 0.000000 2.861838 4.084043 4.199710 4.834422 2.751033 3.639657 3.596798 2.513318 0.000000 4.250092 2.760824 2.929787 3.384154 2.935259 4.499828 3.704248 1.490639 1.538754 0.000000 1.980852 4.339015 4.416536 5.402702 2.363804 2.400495 2.458987 2.849472 1.529788 2.555219 0.000000 4.993959 2.766966 3.849728 3.245151 4.524446 3.608180 3.935190 1.433049 2.945657 2.472232 3.134079 0.000000 4.190781 3.946153 4.834044 4.624558 4.580546 2.351791 3.733465 2.458093 2.921585 3.164869 2.620216 1.410578 0.000000 2.868330 4.489235 4.984642 5.472347 3.716392 1.206555 2.846308 2.975884 2.567277 3.316234 1.557075 2.573213 1.488347 0.000000 2.812007 3.895413 3.599021 5.199473 1.361311 3.154130 1.209833 2.939844 2.535828 2.878126 1.528926 3.684290 3.498708 2.526978 0.000000 6.796354 1.707520 2.625971 2.584847 4.979572 5.334467 3.846593 2.719303 5.098850 4.082209 4.892002 3.163556 4.052016 4.608438 4.321004 0.000000 6.331972 3.193181 4.532150 3.075020 5.843626 4.759720 5.233580 2.464003 4.151911 3.479915 4.522193 1.409570 2.444355 3.844870 5.066002 3.459127 0.000000 5.058629 5.085430 6.124405 5.561515 5.939538 2.791850 4.934527 3.738300 4.128368 4.462170 3.827730 2.426121 1.409524 2.458950 4.804834 4.958225 2.795857 0.000000 6.913697 4.526085 5.882536 4.367751 6.940373 4.975130 6.131151 3.736016 5.056901 4.679264 5.294235 2.426086 2.814086 4.298217 6.023304 4.490435 1.392071 2.416101 0.000000 6.370006 5.327555 6.570060 5.466094 6.985524 4.164355 6.010638 4.237697 5.051001 5.083804 5.016667 2.805156 2.438852 3.759345 5.919855 5.151350 2.423943 1.391972 1.401651 0.000000 7.982211 2.691515 3.794257 2.889452 6.358640 6.208787 5.153980 3.719769 6.188796 5.134768 6.060613 3.782672 4.714948 5.547738 5.650289 1.403657 3.553271 5.308738 4.324726 5.151897 0.000000 6.399570 2.709845 3.115687 3.884158 4.649967 4.858435 3.040791 3.313400 5.285725 4.571139 4.683061 3.754759 4.221917 4.378569 3.854303 1.401445 4.377352 5.144261 5.269749 5.611261 2.423673 0.000000 8.709851 3.989304 4.961612 4.278691 7.264679 6.612969 5.722417 4.873014 7.236368 6.334639 6.885184 4.752845 5.417672 6.177543 6.424868 2.426583 4.513057 5.794169 4.974282 5.604008 1.391824 2.800356 0.000000 7.282514 4.001990 4.463823 5.006631 5.824392 5.359778 3.921567 4.569316 6.478895 5.886174 5.706303 4.729515 4.991731 5.148942 4.915575 2.424044 5.187257 5.641306 5.814936 6.027891 2.795796 1.394198 2.429684 0.000000 8.401056 4.515449 5.242453 5.174829 7.043186 6.230787 5.213586 5.229965 7.369214 6.662143 6.736765 5.165878 5.544063 6.005132 6.119874 2.808069 5.251792 5.951170 5.687913 6.027488 2.425091 2.427446 1.408009 1.405147 0.000000 4.572674 4.359670 3.258631 5.613486 1.480463 5.552516 2.714355 4.223366 4.111890 3.896499 3.748750 5.443817 5.689941 4.926948 2.423460 5.033249 6.661676 7.066351 7.851387 8.031328 6.427163 4.592171 7.276455 5.717155 6.980041 0.000000 9.473671 6.006195 6.694567 6.624877 8.311602 7.111997 6.329430 6.656730 8.696949 8.090062 7.940678 6.472531 6.682176 7.086097 7.329528 4.298775 6.500255 6.889930 6.722668 6.918271 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4.868947 5.351625 5.535745 3.473517 1.095059 3.938310 2.183378 3.464619 3.835634 4.732204 5.294591 5.424939 5.432106 5.156949 4.243513 4.758368 5.410434 6.189260 6.468167 4.363266 0.000000 10.150494 4.972756 6.045709 4.989333 8.438939 8.150340 7.113587 6.071071 8.495696 7.464683 8.208592 5.859351 6.634683 7.577475 7.740727 3.403059 5.316945 6.873378 5.621781 6.415333 2.169497 3.938952 1.095644 3.439410 2.180265 8.441617 2.764204 9.658647 9.405128 8.846061 7.776251 7.678493 5.034698 7.671343 5.581213 6.936333 2.529464 5.033953 0.000000 7.437670 5.016482 5.430969 6.237543 6.095174 5.522363 4.040289 5.288676 6.994720 6.606193 5.988866 5.312928 5.330936 5.403838 5.153756 3.396079 5.809104 5.837335 6.265335 6.283317 3.929138 2.163270 3.439581 1.096000 2.183139 5.976384 2.753462 7.446194 7.786219 7.561800 7.447026 6.716089 6.166116 6.187697 6.912461 6.937964 5.023496 2.496641 4.348336 0.000000 4.635381 5.215985 4.140230 6.755771 2.121994 5.576662 2.601903 4.956048 4.875825 4.960770 4.102691 6.038314 6.071585 5.134538 2.649715 5.594060 7.301113 7.365824 8.391046 8.423854 6.944627 4.878352 7.607636 5.812441 7.135852 1.104318 8.247900 2.203556 4.790039 5.922957 6.014731 4.351081 7.561751 7.647579 9.361388 9.411328 7.598018 3.877397 8.677830 5.699763 0.000000 5.324820 3.700428 2.407640 5.142963 2.107125 5.897400 2.849050 3.923250 4.489835 4.011954 4.136067 5.201696 5.650188 5.128807 2.754634 4.342844 6.285040 7.016571 7.524950 7.846753 5.629397 4.007087 6.481523 5.156784 6.301645 1.103954 7.584822 2.197556 4.539670 5.569817 4.969268 3.239526 6.322782 7.544580 8.392202 8.899014 6.134045 3.229714 7.503494 5.377729 1.806295 0.000000 10.813992 6.678183 7.536030 7.095841 9.356664 8.541174 7.581374 7.508311 9.739600 8.970845 9.093191 7.220366 7.604895 8.296937 8.497686 4.834971 6.927100 7.685508 7.016937 7.405566 4.074120 4.652368 2.663949 3.471706 2.181191 9.238516 1.102840 10.587500 10.659468 10.120574 9.478959 9.181205 6.941108 8.221218 7.091321 7.759658 4.783268 5.617440 2.410928 3.824646 9.187430 8.393159 0.000000 10.178734 6.668980 7.204941 7.445215 8.637391 8.099273 6.748226 7.428644 9.470668 8.835607 8.626832 7.347394 7.586666 7.962480 7.811678 4.822761 7.397748 7.852440 7.664439 7.891831 4.523682 4.190282 3.310729 2.844786 2.176150 8.341527 1.105552 9.705609 10.302074 9.987085 9.521572 8.919509 7.517917 8.275127 7.972934 8.354910 5.450464 4.942522 3.568516 2.765400 8.117920 7.563458 1.785999 0.000000 9.736338 6.680651 7.527439 7.399081 8.705515 7.282701 6.671059 7.089889 9.059754 8.555942 8.200312 6.674999 6.734427 7.255825 7.677495 4.814462 6.605223 6.711770 6.578082 6.635756 4.486932 4.219109 3.266748 2.887726 2.174217 8.713132 1.106123 10.165580 9.999147 9.397487 9.175547 8.857163 6.896074 7.057597 6.844208 6.939149 5.400887 4.982522 3.501228 2.844048 8.521787 8.027198 1.785100 1.777516 0.000000 6.291261 5.981270 4.460574 7.193828 3.400087 7.772778 4.899874 6.145451 5.975735 5.750181 5.802137 7.486621 7.856533 7.104655 4.572108 6.841547 8.612144 9.251522 9.887481 10.176904 8.061353 6.530595 8.921382 7.588628 8.730434 2.158630 9.933956 1.105282 5.552749 7.066931 6.567235 4.778436 8.598613 9.685026 10.766423 11.234084 8.465582 5.730290 9.904533 7.683381 2.547914 2.557056 10.744001 9.766946 10.409623 0.000000 5.591522 5.093558 3.679170 6.133939 2.688677 7.201190 4.739685 5.074767 4.685230 4.367694 4.922368 6.454548 6.945229 6.337844 4.027006 6.359020 7.534727 8.363462 8.848530 9.217933 7.575460 6.325644 8.641594 7.585720 8.665918 2.176478 10.020632 1.103140 4.164723 5.735221 5.040235 3.338502 7.472275 8.883482 9.702305 10.294640 7.819086 5.572192 9.608128 7.867099 3.115532 2.526382 10.772420 10.049237 10.470955 1.787316 0.000000 4.912884 6.273034 4.982706 7.525109 2.680597 6.928939 4.597910 5.892126 5.022529 5.223465 4.871634 7.128780 7.275486 6.326266 3.944877 7.273327 8.384286 8.642610 9.579645 9.697957 8.600881 6.918602 9.523622 8.059269 9.303144 2.180358 10.548256 1.103451 4.394337 6.043644 6.040642 4.396105 8.529604 8.955912 10.535783 10.724999 9.012510 5.978817 10.558979 8.107961 2.556898 3.113537 11.418082 10.494406 10.870359 1.791436 1.794467 0.000000 0.2030855 0.1103253 0.0967566 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= 318 318 318 319 319 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 22366 NPrTT= 112733 LenC2= 19579 LenP2D= 59808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.44D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 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= 319 319 319 319 319 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1613.78144056393 -1613.52164542005 0.259795143884 -1614.23235977475 -0.710714354704 -1614.32465217629 -0.092292401542 -1614.56002566663 -0.235373490331 -1614.57688966130 -0.016863994677 -1614.57996446356 -0.003074802262 -1614.58058723573 -0.000622772164 -1614.58063773994 -0.000050504214 -1614.58064312562 -0.000005385673 -1614.58064388921 -0.000000763592 -1614.58064400916 -0.000000119956 -1614.58064401503 -0.000000005867 -1614.58064401620 -0.000000001171 -1614.58064401645 -0.000000000248 -1614.58064401655 -0.000000000104 -1614.58064401654 0.000000000008 -1614.58064402 17 1.601236539354e+03 -9.815732826596e+03 3.581626443934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347317 IEndB= 347317 NGot= 939524096 MDV= 939301990 LenX= 939301990 LenY= 939193308 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. -1.41847566e+00 1.25679346e-01 2.61140936e-03 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 35 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016431680 0.006070368 0.010354647 -0.004587268 0.058579390 0.095063094 0.123814875 -0.127310459 -0.018028864 -0.093454834 0.051666673 -0.151580299 0.009620879 0.005110495 -0.008596219 -0.001490989 0.010547627 0.074782578 -0.042277302 -0.027487563 0.040914389 0.029252165 0.036091829 0.024618623 0.009692638 0.007671372 -0.011251583 0.003129601 -0.014549333 -0.014156998 -0.011239029 -0.000357712 -0.007066538 -0.002365006 -0.011865887 -0.010274306 -0.001149023 0.001514304 0.002736822 0.005385312 -0.012001630 -0.059583679 0.028898823 0.025807535 -0.025613548 -0.047817263 -0.013531034 0.049772089 -0.001282807 -0.004648558 -0.009980491 0.004280653 0.004982705 0.009753463 -0.010439899 0.006931311 -0.002446331 -0.006188016 0.007465664 0.003312320 -0.001652951 0.009165883 -0.019390898 0.022238633 -0.005411734 0.001509855 -0.000918805 -0.001955257 0.003460916 0.002102136 -0.000139243 0.000298216 -0.006932442 -0.000436521 0.001530049 -0.000604408 -0.002673238 -0.004944850 -0.009251562 -0.003082100 0.010297465 0.006968909 -0.005765887 -0.003349402 -0.007036996 -0.001574945 0.002767228 -0.000975350 -0.002590206 0.002292139 -0.000171084 -0.000140983 0.002665553 -0.006423828 0.011016554 0.002879657 0.002021532 -0.000946580 0.001531319 0.001121215 -0.001339543 -0.000296057 -0.002312796 0.001010321 -0.001689953 -0.001929147 0.003417456 0.001815791 0.001886925 -0.000485229 0.000158633 -0.004309419 0.001642282 -0.000884885 -0.004205487 0.000520166 -0.000728599 0.001139968 -0.001414071 0.002901594 -0.000171890 -0.001363086 -0.000968908 0.002658351 -0.004034996 0.004034383 -0.002529248 0.001205783 -0.002615826 0.001023360 -0.003098838 0.001394626 0.000854539 0.001307756 0.002937908 -0.000354391 -0.005341153 -0.000916888 -0.001212023 0.001552500 -0.003503248 0.000761072 0.000267814 0.004085014 0.151580299 0.027182419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1614.66534257356 -1614.66534837273 -0.000005799172 -1614.66534672265 0.000001650084 -1614.66534848558 -0.000001762939 -1614.66534849159 -0.000000006006 -1614.66534849780 -0.000000006205 -1614.66534849898 -0.000000001182 -1614.66534849894 0.000000000039 -1614.66534849890 0.000000000039 -1614.66534850 9 1.598872710653e+03 -9.659351811726e+03 3.505237793630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 347317 IEndB= 347317 NGot= 939524096 MDV= 939301990 LenX= 939301990 LenY= 939193308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.21665 0.76677 1.00935 1.33273 1.28582 0.26883 0.51122 0.45823 0.02654 0.03257 0.03073 0.74107 1.22732 0.97854 1.00435 1.14248 0.59468 1.79672 1.79635 1.79676 0.20888 0.20969 0.20891 0.69863 0.68533 0.69868 0.40575 0.45164 0.42029 1.13285 0.85891 0.97731 1.02162 1.02073 1.00215 1.24195 0.38689 0.38701 0.50192 1.13286 0.85889 0.97941 1.01301 1.12022 1.18036 0.96148 0.43888 0.47826 0.35853 1.13240 0.85925 0.95082 0.90364 1.19164 1.03528 1.19067 0.38921 0.21690 0.38093 1.13257 0.85907 0.98105 0.87451 1.29038 1.01340 1.05381 0.40251 0.34860 0.20296 1.13251 0.85914 0.97170 0.87227 1.06352 1.25537 1.06361 0.33114 0.38465 0.31231 1.15957 0.83054 0.82287 0.93533 0.92221 0.95436 1.07215 0.20168 0.24606 0.39430 1.17430 0.81412 0.72645 0.64257 0.92355 0.92118 0.81604 0.20171 0.16876 0.02716 1.17433 0.81412 0.73252 0.65679 0.77382 0.96535 0.88842 0.06270 0.18446 0.13437 1.17462 0.81364 0.71846 0.87699 0.74636 0.86559 0.86808 0.14990 0.13058 0.15452 1.17438 0.81379 0.76012 0.39333 0.89223 0.79855 0.87677 0.01150 -0.01888 -0.03948 1.17435 0.81379 0.75215 0.47907 0.87030 0.87316 0.86433 0.03534 0.04967 -0.10096 1.17463 0.81366 0.78963 0.36182 0.86771 0.72882 0.85710 0.00109 0.15729 0.05059 1.17462 0.81387 0.80359 0.20374 0.76857 0.88991 0.77700 0.09701 -0.01037 0.09917 1.17445 0.81385 0.75052 0.57116 0.85742 0.85901 0.85612 -0.06753 0.26580 -0.06847 1.17436 0.81397 0.75249 0.54663 0.87402 0.84801 0.90204 0.09077 0.13603 0.19798 1.17441 0.81397 0.75679 0.56776 0.86673 0.83847 0.89724 0.08166 0.15253 0.18743 1.17444 0.81409 0.75902 0.54399 0.88714 0.83370 0.87428 0.17195 0.10423 0.05537 1.17440 0.81414 0.75363 0.54764 0.87721 0.85920 0.87468 0.09998 0.18737 0.05933 1.17439 0.81403 0.75583 0.54747 0.89714 0.76246 0.95437 -0.03569 0.20444 0.19568 1.17439 0.81392 0.75872 0.55370 0.98352 0.74642 0.88367 0.19863 0.17354 -0.04786 1.17440 0.81405 0.75332 0.55593 0.93425 0.77639 0.89826 0.21257 0.23127 0.05408 1.17440 0.81404 0.75322 0.56619 0.90800 0.77289 0.92879 -0.00642 0.23280 0.20926 1.17447 0.81403 0.76338 0.39086 0.91303 0.74370 0.90060 -0.19559 0.17754 -0.13778 1.17445 0.81416 0.75120 0.62457 0.96786 0.63577 0.96939 0.12925 0.03633 0.13238 1.17418 0.81433 0.72331 0.73520 0.90175 0.92584 0.90824 0.19747 0.22108 0.19725 1.17421 0.81436 0.72616 0.68657 0.89062 0.92126 0.91097 0.16269 0.20171 0.18956 0.50701 0.20709 0.51165 0.23719 0.51298 0.24314 0.50740 0.21193 0.50764 0.20088 0.50956 0.20892 0.51459 0.24768 0.51457 0.24552 0.50615 0.19968 0.50076 0.16935 0.51456 0.24022 0.51307 0.23515 0.51247 0.25690 0.50865 0.22111 0.51077 0.26156 0.50660 0.25471 0.50600 0.25276 0.50671 0.27775 0.50848 0.25691 0.50850 0.26118 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 Br S O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.060557 0.933940 -0.531340 -0.521910 -0.250732 -0.158862 -0.246220 -0.539081 -0.415839 -0.386880 -0.498739 0.337703 0.188814 0.197664 0.382903 -0.012314 -0.336304 -0.336997 -0.218208 -0.247575 -0.270108 -0.238654 -0.404518 -0.353158 0.455757 -0.235358 -0.798659 -0.678117 0.285897 0.251157 0.243876 0.280670 0.291477 0.281522 0.237731 0.239911 0.294169 0.329890 0.245223 0.251785 0.230621 0.270243 0.227671 0.238699 0.241239 0.215533 0.234606 0.230316 0.00000 -1.63537340e+00 1.18988730e-01 -5.78571913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1567 0.3024 -0.1471 4.1703 -157.6087 -168.6808 -198.0305 -5.6918 -16.7644 -13.8280 17.1646 6.0926 -23.2572 -5.6918 -16.7644 -13.8280 -261.3630 -22.1564 19.4170 -75.4905 -64.6364 -16.8202 -86.2654 -15.9846 16.3917 -0.6640 -7268.4330 -4130.2848 -2819.8210 -387.9476 -141.5048 -582.6856 -218.4334 -235.4336 -355.9987 -1789.0200 -1673.7811 -1141.1761 -156.6614 -99.5073 -114.2818 0 -1614.6653485 5.656E-9 1.268E-5 12.76146,4.5296628,-17.2911228,-4.2316818,-12.4639125,-10.2808091 C01 [X(C20H20Br1N1O5S1)] -1.6353734 0.1189887 -0.0578572 @ 0.000002151 -0.000005705 0.000005964 -0.000014704 0.000022957 -0.000011963 -0.000003218 -0.000005847 0.000001543 0.000015685 0.000006594 0.000025774 -0.000002055 -0.000011489 -0.000004745 -0.000001056 0.000004882 0.000015025 0.000003668 -0.000003635 0.000011149 -0.000009080 -0.000072865 0.000004218 0.000004160 0.000003836 0.000023030 0.000022451 0.000031241 -0.000025978 0.000004427 0.000007534 -0.000028720 -0.000037152 0.000065204 0.000012749 0.000003451 -0.000019076 -0.000019839 0.000002623 -0.000016567 0.000016953 -0.000009377 0.000000439 -0.000003808 -0.000001684 -0.000001701 -0.000029016 0.000019757 -0.000006896 -0.000000528 0.000003068 -0.000000005 0.000008133 -0.000002747 0.000007737 0.000009556 -0.000000268 -0.000001588 0.000002541 0.000011771 -0.000001197 0.000003628 -0.000014124 -0.000002303 0.000015692 -0.000000902 -0.000009392 -0.000000922 0.000017626 0.000006695 -0.000006672 -0.000010705 0.000001354 -0.000011622 0.000009282 0.000011298 -0.000007096 -0.000003601 0.000003171 -0.000001296 0.000002764 -0.000005887 0.000000407 0.000004059 -0.000000744 0.000010483 -0.000003139 0.000000183 0.000002821 -0.000003195 0.000004215 0.000007216 0.000000319 -0.000001464 -0.000003174 -0.000000285 0.000000350 0.000003712 0.000000529 -0.000003728 0.000007762 0.000002596 0.000003501 0.000005078 -0.000000311 -0.000002643 0.000006262 -0.000002002 0.000004972 -0.000001816 -0.000003044 -0.000006209 -0.000004826 -0.000000494 0.000001829 -0.000003056 -0.000003661 -0.000002147 -0.000002549 -0.000002924 -0.000001165 0.000001215 -0.000000423 0.000001132 -0.000001619 -0.000000890 0.000002954 -0.000004864 -0.000004194 -0.000009179 -0.000012496 0.000004380 -0.000010979 -0.000001900 -0.000003222 0.000004027 -0.000006903 0.000001876 0.000007766 -0.000001806 0.000001815 -0.000001458 -0.000003695 446.18669999999975 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000266874 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20BrNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.18669999999975 0 1 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27052.inp" -scrdir="/scratch/" chk=000266874-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266874 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 79 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000075 0.101035 0.024960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522992e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2940.5759357006 329 759 329 105 105 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.18669999999975 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418219 0.000000 6.289261 1.627208 0.000000 7.674951 1.634031 2.795414 0.000000 3.311301 4.188909 3.408394 5.601901 0.000000 3.025093 5.755613 6.266804 6.974997 4.531055 0.000000 3.684280 4.132072 3.917630 5.733422 2.330009 3.265336 0.000000 4.791857 1.895232 2.748841 2.958940 3.399150 4.148006 3.350104 0.000000 2.909514 4.161711 4.314950 5.088257 2.808388 3.706264 3.703994 2.474478 0.000000 4.330566 2.817233 3.091614 3.593976 3.018995 4.609866 3.902058 1.487308 1.552673 0.000000 2.062081 4.412706 4.520181 5.670497 2.403661 2.462076 2.482064 2.749884 1.549664 2.583883 0.000000 5.080063 2.851109 4.062165 3.535988 4.519901 3.689505 3.970419 1.433184 3.017905 2.504317 3.131542 0.000000 4.298663 4.072823 5.062525 4.946458 4.616142 2.392516 3.724274 2.445624 3.029816 3.232842 2.648306 1.430533 0.000000 2.925667 4.651040 5.204201 5.823500 3.763351 1.255853 2.852073 2.942314 2.614299 3.372625 1.566886 2.599342 1.505443 0.000000 2.866446 3.992478 3.695323 5.495872 1.378303 3.253982 1.253524 2.887685 2.593707 2.985280 1.542598 3.687650 3.513838 2.553532 0.000000 7.038906 1.884793 2.921178 2.847891 5.071940 5.656548 4.087970 2.923905 5.302270 4.275434 5.056400 3.257778 4.176267 4.824205 4.486177 0.000000 6.439273 3.221375 4.729190 3.278560 5.836627 4.840606 5.260438 2.501373 4.240960 3.504949 4.533971 1.417994 2.467237 3.879824 5.070117 3.443965 0.000000 5.207230 5.204046 6.359784 5.860513 5.994303 2.805239 4.898931 3.744827 4.266538 4.537887 3.887535 2.453682 1.420790 2.490980 4.829319 5.030088 2.823648 0.000000 7.061139 4.571548 6.094794 4.555621 6.963794 5.040417 6.131318 3.780332 5.189601 4.733880 5.339464 2.451152 2.841470 4.344119 6.041139 4.441679 1.410985 2.439490 0.000000 6.535923 5.414573 6.801867 5.711253 7.034967 4.200964 5.984387 4.269045 5.204021 5.158896 5.082137 2.837417 2.463292 3.804929 5.946216 5.149116 2.452026 1.407284 1.415234 0.000000 8.344451 2.803932 3.969858 3.026123 6.452666 6.738452 5.452906 4.016341 6.476236 5.354289 6.335662 4.073424 5.064171 5.948776 5.872617 1.403379 3.762887 5.652303 4.531654 5.431003 0.000000 6.522024 2.853914 3.425732 4.145883 4.716417 5.005532 3.198799 3.337589 5.365341 4.675461 4.718932 3.636321 4.109002 4.407036 3.939828 1.404948 4.171863 4.960514 5.005424 5.358965 2.479957 0.000000 9.114379 4.123900 5.152556 4.431994 7.381324 7.195559 6.021198 5.155934 7.548636 6.571479 7.190565 5.032849 5.773411 6.611484 6.667148 2.407421 4.702626 6.147982 5.161334 5.877547 1.412591 2.843318 0.000000 7.501776 4.153106 4.750208 5.245750 5.943816 5.622890 4.121619 4.647583 6.628168 6.033693 5.831764 4.682411 4.959796 5.280412 5.069936 2.401510 5.022431 5.517791 5.566501 5.801636 2.833166 1.411249 2.444461 0.000000 8.757861 4.677701 5.492747 5.384932 7.184397 6.713716 5.485069 5.433755 7.633030 6.878704 6.992497 5.307757 5.743284 6.337637 6.348543 2.794594 5.271942 6.098430 5.654986 6.061423 2.466383 2.472818 1.419319 1.421763 0.000000 4.609563 4.500932 3.304230 5.949966 1.505153 5.666288 2.779751 4.309611 4.254718 4.142569 3.809905 5.539115 5.774401 4.996212 2.453600 5.209300 6.758082 7.146810 7.948229 8.121246 6.553203 4.760935 7.392157 5.885699 7.125425 0.000000 9.889473 6.194760 6.961479 6.849496 8.492416 7.651700 6.616993 6.885132 9.003738 8.340453 8.244653 6.646929 6.918047 7.466110 7.595640 4.311702 6.553214 7.075692 6.716794 6.981276 3.858395 3.856760 2.555876 2.549524 1.517156 8.371029 0.000000 5.295103 5.433809 4.033000 6.673446 2.428686 6.899903 4.252645 5.329419 4.918853 4.806440 4.810815 6.649244 6.968368 6.188104 3.708762 6.428272 7.826836 8.368917 9.082652 9.325776 7.711906 6.153423 8.647573 7.312693 8.491918 1.523459 9.762535 0.000000 2.841165 4.829819 4.658824 5.730014 2.699100 4.472238 4.190489 3.364806 1.101593 2.159836 2.176416 4.086697 4.114164 3.518501 2.955910 6.120781 5.272294 5.325134 6.254771 6.280684 7.332497 6.163566 8.443753 7.461086 8.519048 4.113467 9.902822 4.456283 0.000000 3.197769 4.788010 5.203204 5.499029 3.886063 3.697436 4.521032 2.988442 1.104496 2.204875 2.164757 3.054122 2.878491 2.695107 3.512845 5.855595 4.100652 3.848806 4.826832 4.725260 6.909516 5.988314 7.957874 7.177401 8.093176 5.348377 9.426956 6.000081 1.783453 0.000000 5.099114 3.233938 3.704476 3.492583 4.051845 5.358775 4.991863 2.164132 2.190413 1.108463 3.495344 2.828334 3.706620 4.120161 4.080826 4.819822 3.449881 4.824706 4.635151 5.217321 5.696062 5.447980 6.984719 6.781209 7.471901 5.138830 8.945482 5.636373 2.661769 2.398260 0.000000 4.618944 2.769548 2.449704 3.650954 2.522339 5.276935 3.877705 2.091475 2.185576 1.102331 3.033612 3.395952 4.152987 4.094964 2.946776 4.381251 4.367009 5.517171 5.676374 6.161701 5.518545 4.754478 6.762912 6.160276 7.054401 3.397344 8.535612 3.877177 2.348980 3.073210 1.806410 0.000000 7.156356 2.860375 4.428827 2.424518 6.128137 5.808249 5.777052 2.738774 4.700251 3.643082 5.185492 2.174732 3.455328 4.768752 5.556185 3.314822 1.095359 3.918924 2.183028 3.447781 3.410253 4.354493 4.521625 5.252956 5.345472 6.913879 6.682403 7.876664 5.633901 4.666477 3.418300 4.343282 0.000000 5.057319 6.138451 7.175302 6.904846 6.372664 2.445530 5.155703 4.601998 4.731855 5.284751 4.132610 3.434074 2.158509 2.630740 5.138904 5.886840 3.918238 1.094880 3.441733 2.185680 6.560557 5.612490 6.934467 6.048668 6.708497 7.553911 7.550547 8.790567 5.712350 4.265535 5.643219 6.237365 5.013459 0.000000 8.139822 5.181042 6.771931 4.857158 7.953400 6.109322 7.145092 4.667126 6.168726 5.593768 6.410478 3.440262 3.936995 5.439477 7.078398 4.991738 2.170573 3.434159 1.095542 2.182192 4.782909 5.703076 5.328020 6.147129 5.994513 8.885688 6.958484 9.991970 7.207321 5.776222 5.360150 6.500528 2.507844 4.353448 0.000000 7.316672 6.465496 7.877677 6.685173 8.062379 4.847906 6.917384 5.363606 6.189760 6.226054 6.025484 3.932141 3.452680 4.664212 6.931958 6.079590 3.444395 2.173346 2.182908 1.094725 6.228273 6.245718 6.513166 6.519273 6.660748 9.157778 7.403912 10.381052 7.246864 5.624862 6.239966 7.243402 4.354131 2.523868 2.518462 0.000000 8.868365 2.889518 4.143937 2.490922 6.926515 7.402073 6.220428 4.252041 6.714999 5.444819 6.816582 4.318536 5.491591 6.506164 6.469309 2.173118 3.750402 6.057448 4.553594 5.667032 1.094779 3.460204 2.199541 3.927576 3.468838 7.075417 4.753406 8.100116 7.541746 7.085743 5.583429 5.612055 3.106359 7.049135 4.626182 6.452037 0.000000 5.582377 3.008819 3.222941 4.534625 3.761574 4.355478 2.123404 3.077345 4.709999 4.234188 3.896903 3.578021 3.842552 3.780398 2.945187 2.194763 4.452210 4.868947 5.351624 5.535745 3.473517 1.095060 3.938311 2.183378 3.464619 3.835634 4.732204 5.294592 5.424940 5.432105 5.156949 4.243513 4.758368 5.410433 6.189260 6.468166 4.363266 0.000000 10.150494 4.972755 6.045708 4.989333 8.438938 8.150339 7.113586 6.071070 8.495695 7.464683 8.208591 5.859350 6.634682 7.577474 7.740726 3.403058 5.316945 6.873378 5.621780 6.415332 2.169497 3.938951 1.095643 3.439411 2.180265 8.441617 2.764204 9.658647 9.405129 8.846061 7.776250 7.678492 5.034697 7.671342 5.581213 6.936332 2.529463 5.033953 0.000000 7.437670 5.016481 5.430969 6.237543 6.095173 5.522362 4.040288 5.288676 6.994719 6.606193 5.988866 5.312928 5.330936 5.403838 5.153756 3.396079 5.809104 5.837335 6.265335 6.283317 3.929138 2.163270 3.439582 1.095999 2.183139 5.976384 2.753463 7.446194 7.786219 7.561799 7.447026 6.716088 6.166116 6.187697 6.912461 6.937964 5.023496 2.496641 4.348336 0.000000 4.635381 5.215985 4.140230 6.755771 2.121993 5.576662 2.601903 4.956048 4.875825 4.960770 4.102691 6.038314 6.071585 5.134538 2.649715 5.594060 7.301113 7.365824 8.391046 8.423854 6.944627 4.878352 7.607637 5.812440 7.135852 1.104318 8.247901 2.203556 4.790039 5.922957 6.014731 4.351081 7.561751 7.647579 9.361389 9.411327 7.598018 3.877397 8.677829 5.699763 0.000000 5.324820 3.700428 2.407640 5.142963 2.107124 5.897399 2.849049 3.923250 4.489835 4.011953 4.136067 5.201696 5.650189 5.128807 2.754634 4.342845 6.285039 7.016571 7.524949 7.846753 5.629397 4.007087 6.481524 5.156783 6.301645 1.103953 7.584822 2.197556 4.539670 5.569817 4.969268 3.239526 6.322782 7.544580 8.392202 8.899013 6.134045 3.229715 7.503494 5.377729 1.806295 0.000000 10.813992 6.678183 7.536029 7.095841 9.356664 8.541173 7.581374 7.508311 9.739600 8.970845 9.093191 7.220365 7.604895 8.296936 8.497686 4.834970 6.927100 7.685508 7.016937 7.405566 4.074120 4.652368 2.663949 3.471706 2.181191 9.238516 1.102839 10.587500 10.659468 10.120574 9.478960 9.181204 6.941109 8.221218 7.091322 7.759658 4.783268 5.617440 2.410928 3.824647 9.187430 8.393158 0.000000 10.178734 6.668980 7.204940 7.445216 8.637391 8.099273 6.748226 7.428645 9.470668 8.835607 8.626832 7.347394 7.586667 7.962480 7.811678 4.822762 7.397749 7.852440 7.664439 7.891832 4.523682 4.190282 3.310730 2.844786 2.176150 8.341527 1.105553 9.705610 10.302075 9.987085 9.521572 8.919509 7.517918 8.275127 7.972935 8.354911 5.450464 4.942522 3.568517 2.765400 8.117920 7.563458 1.785999 0.000000 9.736339 6.680651 7.527439 7.399082 8.705515 7.282700 6.671059 7.089890 9.059754 8.555942 8.200312 6.674999 6.734427 7.255824 7.677495 4.814462 6.605223 6.711769 6.578082 6.635756 4.486932 4.219110 3.266748 2.887727 2.174218 8.713133 1.106123 10.165581 9.999148 9.397487 9.175547 8.857163 6.896075 7.057597 6.844208 6.939149 5.400887 4.982522 3.501228 2.844049 8.521788 8.027198 1.785100 1.777517 0.000000 6.291260 5.981270 4.460574 7.193827 3.400087 7.772778 4.899874 6.145451 5.975735 5.750180 5.802136 7.486621 7.856533 7.104655 4.572108 6.841547 8.612143 9.251523 9.887480 10.176904 8.061353 6.530595 8.921382 7.588627 8.730434 2.158630 9.933956 1.105281 5.552749 7.066930 6.567234 4.778435 8.598613 9.685026 10.766423 11.234083 8.465582 5.730291 9.904533 7.683380 2.547914 2.557056 10.744001 9.766946 10.409623 0.000000 5.591521 5.093558 3.679170 6.133939 2.688677 7.201190 4.739685 5.074767 4.685230 4.367693 4.922368 6.454548 6.945229 6.337844 4.027007 6.359020 7.534726 8.363462 8.848530 9.217933 7.575460 6.325644 8.641595 7.585720 8.665918 2.176478 10.020632 1.103140 4.164724 5.735221 5.040235 3.338502 7.472275 8.883482 9.702305 10.294639 7.819085 5.572192 9.608128 7.867098 3.115532 2.526382 10.772420 10.049237 10.470955 1.787316 0.000000 4.912883 6.273034 4.982706 7.525109 2.680597 6.928938 4.597910 5.892126 5.022530 5.223464 4.871634 7.128780 7.275486 6.326266 3.944877 7.273327 8.384286 8.642610 9.579644 9.697957 8.600881 6.918601 9.523623 8.059269 9.303143 2.180357 10.548256 1.103451 4.394337 6.043644 6.040641 4.396105 8.529604 8.955911 10.535782 10.724999 9.012509 5.978816 10.558979 8.107960 2.556897 3.113537 11.418082 10.494406 10.870358 1.791436 1.794467 0.000000 C20H20BrNO5S 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 0 446.18669999999975 AuxInfo=1/0/N:28,27,26,20,19,18,17,23,24,21,22,9,10,25,16,13,12,14,15,11,1,8,6,7,3,4,5,2/E:(8,9)(10,11)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1/rA:48BrSO1O1OO1O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;;s8s9;s1s9;s8;s12;s6s11s13;s5s7s11;s2;s12;s13;s17;s18s19;s16;s16;s21;s22;s23s24;s5;s25;s26;s9;s9;s10;s10;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2030855 0.1103253 0.0967566 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= 22366 NPrTT= 112733 LenC2= 19579 LenP2D= 59808. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 329 RedAO= T EigKep= 5.44D-04 NBF= 329 NBsUse= 329 1.00D-06 EigRej= -1.00D+00 NBFU= 329 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= 317 317 318 319 319 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1613.80274473660 -1612.66927631160 1.133468424993 -1613.78270319365 -1.113426882046 -1614.36245473875 -0.579751545102 -1614.57386977559 -0.211415036842 -1614.65385996550 -0.079990189901 -1614.66038282720 -0.006522861702 -1614.66376863530 -0.003385808106 -1614.66492034205 -0.001151706748 -1614.66516541949 -0.000245077438 -1614.66519110034 -0.000025680854 -1614.66520353561 -0.000012435270 -1614.66520468489 -0.000001149276 -1614.66520492416 -0.000000239265 -1614.66520495958 -0.000000035429 -1614.66520496504 -0.000000005452 -1614.66520496609 -0.000000001055 -1614.66520496626 -0.000000000170 -1614.66520496622 0.000000000041 -1614.66520497 19 1.598873801184e+03 -9.659353147108e+03 3.505238205257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 347857 IEndB= 347857 NGot= 939524096 MDV= 939301450 LenX= 939301450 LenY= 939192768 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523283 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 6.70D+02 7.89D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.64D+02 2.08D+00. 144 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 9.06D-01 1.09D-01. 144 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 5.65D-04 1.41D-03. 115 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.19D-07 2.31D-05. 18 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.44D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 4.27D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 712 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.853 -19.750 262.270 10.030 12.080 246.608 628.354 -52.966 493.367 95.310 55.338 554.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12706.400S Sat Mar 3 11:50:53 2018 -88.31077 -18.81494 -18.77688 -18.77587 -18.77268 -18.77190 -14.05761 -10.04763 -10.01294 -9.99693 -9.97672 -9.96821 -9.95487 -9.95453 -9.94505 -9.94282 -9.94052 -9.93496 -9.93399 -9.93274 -9.93205 -9.92985 -9.92895 -9.92853 -9.92790 -9.91020 -9.89402 -7.90148 -5.92117 -5.91991 -5.91866 -1.02022 -0.98585 -0.97236 -0.94168 -0.88884 -0.87931 -0.81321 -0.79592 -0.78118 -0.74022 -0.71878 -0.71495 -0.70655 -0.70540 -0.69345 -0.67405 -0.64655 -0.61853 -0.60509 -0.59827 -0.57891 -0.57113 -0.55383 -0.54033 -0.52752 -0.50916 -0.49763 -0.47753 -0.47308 -0.46054 -0.44816 -0.44267 -0.43857 -0.43444 -0.43139 -0.42676 -0.41443 -0.41135 -0.40754 -0.40712 -0.39959 -0.39608 -0.39430 -0.39271 -0.37524 -0.37161 -0.36620 -0.35968 -0.35904 -0.35516 -0.34992 -0.34580 -0.33979 -0.33763 -0.33419 -0.32942 -0.32682 -0.32418 -0.31420 -0.30528 -0.28461 -0.26740 -0.26123 -0.25896 -0.25731 -0.25529 -0.25170 -0.25057 -0.24920 -0.24433 -0.24179 -0.23475 -0.21952 -0.21635 -0.12094 -0.10477 -0.09407 -0.08358 -0.06689 -0.05650 -0.03807 -0.03103 -0.01589 -0.00813 0.00547 0.04260 0.04650 0.05056 0.05764 0.06642 0.07306 0.08081 0.08788 0.09376 0.09823 0.10129 0.10782 0.10968 0.11568 0.12206 0.12362 0.13166 0.13640 0.14011 0.14039 0.14435 0.14943 0.15144 0.15856 0.16007 0.16459 0.16527 0.16784 0.17043 0.18193 0.18643 0.18879 0.19972 0.20045 0.20582 0.20840 0.21127 0.21670 0.21987 0.23006 0.23492 0.23945 0.24908 0.25424 0.26184 0.26732 0.27227 0.27682 0.27884 0.28057 0.28492 0.28770 0.29498 0.30224 0.30556 0.30888 0.31294 0.32011 0.32876 0.33059 0.33573 0.33717 0.34137 0.34435 0.35130 0.35638 0.36078 0.36190 0.36625 0.37207 0.37379 0.38157 0.38684 0.38894 0.39077 0.39802 0.40237 0.40481 0.41208 0.41544 0.42777 0.43221 0.44088 0.44687 0.44845 0.45465 0.45813 0.46208 0.46807 0.47295 0.48202 0.48741 0.49736 0.50429 0.51650 0.52049 0.52544 0.53679 0.54767 0.55490 0.55795 0.57195 0.57805 0.59482 0.59824 0.60324 0.60829 0.62822 0.63406 0.63999 0.65613 0.66679 0.67398 0.68516 0.69689 0.69814 0.70859 0.73276 0.74049 0.75348 0.76123 0.76443 0.77001 0.78391 0.79158 0.80173 0.83349 0.84278 0.84780 0.87264 0.87917 0.88207 0.89130 0.89283 0.91643 0.92525 0.93754 0.94611 0.95356 0.95907 0.97622 0.98064 0.98316 1.00046 1.00527 1.01702 1.01854 1.02493 1.03581 1.05130 1.05358 1.07758 1.08176 1.09206 1.09399 1.10501 1.11584 1.13867 1.14710 1.16098 1.16708 1.18820 1.20336 1.21124 1.23234 1.25338 1.26589 1.28285 1.29394 1.32542 1.35497 1.39193 1.42023 1.44841 1.47524 1.51875 1.54066 1.64399 1.71039 1.75577 1.78170 5.08095 5.13791 5.18703 7.37266 7.50974 22.28049 22.29201 22.42265 22.49882 22.51601 22.52615 22.54398 22.55562 22.56160 22.59457 22.59588 22.62070 22.62774 22.63471 22.64543 22.66414 22.68296 22.69213 22.76448 22.77071 31.55006 41.43370 41.44918 41.52531 41.54437 41.57310 191.65297 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 Br S O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.060459 0.933962 -0.531359 -0.521976 -0.250624 -0.158910 -0.246190 -0.539206 -0.415749 -0.387202 -0.498567 0.337745 0.188977 0.197816 0.382613 -0.011690 -0.336402 -0.336953 -0.218223 -0.247647 -0.270434 -0.238803 -0.404485 -0.353017 0.455572 -0.235156 -0.798625 -0.678219 0.285874 0.251127 0.243892 0.280770 0.291488 0.281517 0.237732 0.239948 0.294229 0.329888 0.245204 0.251750 0.230578 0.270201 0.227654 0.238696 0.241233 0.215545 0.234627 0.230339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O O O O N C C C C C C C C C C C C C C C C C C C C 0.060459 0.933962 -0.531359 -0.521976 -0.250624 -0.158910 -0.246190 -0.539206 0.121252 0.137460 -0.498567 0.337745 0.188977 0.197816 0.382613 -0.011690 -0.044914 -0.055436 0.019509 -0.007700 0.023795 0.091086 -0.159281 -0.101266 0.455572 0.265624 -0.091043 0.002292 0.00000 -1.55189121e+00 5.31066616e-01 -3.63968943e-02 3.38853106e+02 -1.97497454e+01 2.62269968e+02 1.00298544e+01 1.20799718e+01 2.46608378e+02 -8.7565 -7.6722 -6.0187 -0.0018 -0.0018 0.0015 12.8640 22.3007 25.1423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4964 22.2851 25.1197 30.8038 42.3146 49.7976 59.8951 83.2071 89.3827 96.3314 111.9521 119.2640 128.5184 140.3577 148.0493 153.1589 163.8428 169.7201 199.3755 219.9375 224.0019 233.5090 247.6932 251.4627 260.2949 280.5916 292.7831 315.4812 327.6399 342.7062 369.0656 383.3835 396.6069 406.5123 408.6155 412.1064 445.1006 465.6663 506.0731 519.6804 550.0705 562.4208 586.4925 591.7610 612.8857 621.3422 642.8989 699.6466 704.2448 718.7533 746.6738 773.5836 777.9548 787.6124 803.3182 807.2655 810.4023 817.1332 831.6971 854.0330 855.2291 896.8659 908.8011 924.5828 953.8384 971.3484 973.8485 981.4804 983.9167 990.8399 996.2661 1003.0161 1017.2861 1028.2442 1048.0772 1050.3296 1057.2769 1091.3998 1097.6941 1112.2492 1120.9336 1127.4078 1140.0139 1171.3225 1177.6450 1195.4333 1205.9728 1220.6150 1234.7004 1237.8564 1259.3953 1268.3926 1288.6680 1306.8566 1328.5693 1354.7854 1362.6755 1373.0501 1380.8405 1392.3150 1399.7511 1401.8793 1430.2108 1456.5091 1459.6595 1463.9875 1469.6480 1471.2637 1474.1759 1475.6078 1481.0100 1481.9687 1568.7422 1576.7655 1591.5793 1592.0928 1599.5688 1612.2452 2975.7514 2983.5175 2996.6261 3016.0430 3026.8167 3063.1507 3078.2646 3081.0846 3092.7043 3092.8699 3102.1263 3111.4221 3133.7426 3134.0747 3139.0936 3145.7229 3149.5412 3155.3146 3162.5170 3170.7613 1.1158 4.5264 2.6439 5.2843 4.7964 4.6691 8.3086 6.4541 3.3978 4.2939 4.8903 6.9592 6.5006 6.4358 5.5966 8.3261 6.4098 4.5169 3.8623 4.0511 4.1127 3.7699 3.7905 6.5699 1.8868 3.8627 5.5217 4.5748 4.5065 5.5651 3.6451 5.0530 6.2059 2.9883 7.6596 4.8632 5.8500 6.8775 3.5231 3.8953 6.3150 5.4701 6.3170 5.0478 5.3594 6.9587 6.9758 4.3047 3.3884 4.4657 4.5926 3.2565 3.4219 2.1079 4.0212 1.3114 4.8592 4.5549 1.3351 1.8536 1.2859 2.2113 2.5318 11.5073 3.0847 1.4193 2.6752 1.4112 2.5399 1.3834 1.9961 1.3433 2.3177 3.9270 2.4638 1.5915 2.4471 2.9561 2.1980 2.5234 4.6164 1.3183 1.4919 3.4184 1.0653 1.1314 2.0836 3.1365 3.2074 1.2153 1.1301 1.4128 1.6826 1.2625 1.3217 1.3136 1.3375 10.7101 5.1294 2.6811 1.2670 1.3216 2.2830 1.1238 1.9059 1.0425 1.0466 1.0751 1.4398 1.5186 1.1640 1.0761 7.0313 8.5932 5.8172 6.8188 7.6474 10.1931 1.0649 1.0376 1.0358 1.0577 1.0627 1.0973 1.0969 1.1067 1.0982 1.0991 1.1020 1.1041 1.0870 1.0899 1.0891 1.0902 1.0977 1.0945 1.0964 1.1003 0.0001 0.0013 0.0010 0.0030 0.0051 0.0068 0.0176 0.0263 0.0160 0.0235 0.0361 0.0583 0.0633 0.0747 0.0723 0.1151 0.1014 0.0767 0.0905 0.1155 0.1216 0.1211 0.1370 0.2448 0.0753 0.1792 0.2789 0.2683 0.2850 0.3851 0.2925 0.4376 0.5751 0.2910 0.7535 0.4866 0.6828 0.8787 0.5316 0.6198 1.1258 1.0194 1.2802 1.0415 1.1861 1.5828 1.6987 1.2415 0.9901 1.3593 1.5086 1.1482 1.2202 0.7704 1.5289 0.5035 1.8802 1.7919 0.5441 0.7965 0.5542 1.0480 1.2320 5.7958 1.6535 0.7890 1.4948 0.8009 1.4487 0.8002 1.1673 0.7963 1.4132 2.4462 1.5945 1.0345 1.6117 2.0746 1.5604 1.8393 3.4176 0.9873 1.1424 2.7633 0.8704 0.9526 1.7854 2.7533 2.8809 1.0971 1.0560 1.3392 1.6463 1.2704 1.3745 1.4205 1.4633 11.8964 5.7624 3.0623 1.4626 1.5302 2.7514 1.4046 2.3925 1.3164 1.3318 1.3711 1.8435 1.9482 1.5043 1.3925 10.1951 12.5874 8.6820 10.1835 11.5284 15.6106 5.5560 5.4415 5.4804 5.6690 5.7361 6.0660 6.1238 6.1901 6.1887 6.1948 6.2480 6.2975 6.2892 6.3076 6.3229 6.3564 6.4156 6.4200 6.4608 6.5177 0.9805 2.0885 0.4273 1.2209 0.4242 0.3188 0.9271 1.2370 4.8909 0.7824 1.4758 1.1676 0.6581 1.0316 1.8192 1.6905 2.0735 4.2381 1.1708 10.3813 1.5566 8.1423 4.8249 2.6850 2.4147 5.0149 1.2261 4.6106 10.3627 13.7251 1.9344 7.7691 17.8661 1.0495 14.0116 5.0228 26.1280 65.4038 70.5708 16.1908 7.0200 20.8263 26.0279 57.9138 8.6288 4.7444 8.5815 11.2442 2.0679 2.0325 5.9882 19.1160 7.7089 62.6293 31.9998 10.1744 56.2754 37.5821 31.1597 38.4575 4.3872 19.8272 11.7402 60.8213 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