Gaussian 09 GINC-KIMIK2157 CBGUSER 000005111 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 405.7243999999997 0 1 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11200.inp" -scrdir="/scratch/" chk=000005111.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005111 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 0 2 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 3 3 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 4 5 10 16 14 15 17 9 44 22 23 17 41 11 12 13 14 29 30 15 31 32 17 33 34 35 36 37 38 18 19 20 39 21 40 22 42 22 43 24 25 26 45 27 46 28 47 28 48 1.7207 1.4427 1.4435 1.7967 1.7608 1.4257 1.4255 1.2282 1.4012 0.9724 1.3612 1.3848 1.3738 1.0137 1.5392 1.5391 1.5359 1.5253 1.0945 1.0959 1.5254 1.0898 1.094 1.5098 1.0971 1.0923 1.0958 1.0931 1.091 1.0963 1.3876 1.3876 1.395 1.086 1.3949 1.0858 1.3946 1.0868 1.3948 1.0866 1.3831 1.3832 1.3949 1.086 1.395 1.0858 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 14 9 22 7 7 17 2 2 2 11 11 12 10 10 10 14 14 29 10 10 10 15 15 31 10 10 10 17 17 33 3 3 3 11 11 35 3 3 3 12 12 37 2 2 18 6 6 9 16 16 20 16 16 21 18 18 22 19 19 22 8 8 20 8 8 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 2 2 2 2 2 3 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 27 27 27 28 28 28 5 10 16 10 16 16 15 44 23 17 41 41 11 12 13 12 13 13 14 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 18 19 19 9 13 13 20 39 39 21 40 40 22 42 42 22 43 43 20 21 21 24 25 25 26 45 45 27 46 46 28 47 47 28 48 48 26 27 27 121.5735 107.5682 107.7929 106.6025 108.7523 103.0203 112.1434 100.1557 117.6906 115.796 116.8313 126.7214 109.8555 109.859 107.2322 110.1306 109.8592 109.8576 112.5109 110.3046 111.5447 105.5603 109.7175 106.8859 112.5056 114.5002 109.243 111.2183 102.9044 105.5532 111.9874 111.5888 112.5868 107.0334 106.777 106.4967 110.8466 107.0846 110.1176 109.0045 113.3229 106.1641 110.8311 110.3393 106.5919 114.6163 108.5127 105.488 119.4724 119.4873 121.0403 125.1328 123.86 111.0067 119.4805 121.7861 118.7303 119.4801 121.8706 118.6485 119.9933 118.3717 121.6176 119.9953 119.6793 120.3253 119.9941 119.9953 120.0106 119.1549 119.1325 121.7125 119.137 122.2663 118.5801 119.1426 120.9229 119.9344 120.0132 119.1943 120.7918 120.0043 119.1838 120.8119 120.0023 120.0072 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 16 16 16 4 4 5 5 10 10 15 15 15 14 14 14 44 44 23 23 22 22 7 7 41 41 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 10 10 33 33 34 34 2 2 19 19 2 2 18 18 16 16 39 39 16 16 40 40 18 18 42 42 19 19 43 43 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 15 15 15 9 9 22 22 23 23 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 11 12 13 11 12 13 11 12 13 18 19 18 19 18 19 11 35 36 12 37 38 17 41 20 21 24 25 6 13 6 13 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 6 9 6 9 6 9 20 39 20 39 21 40 21 40 22 42 22 42 22 43 22 43 8 21 8 21 8 20 8 20 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 1 27 1 27 1 26 1 26 66.2852 -55.0122 -174.3636 -65.5893 173.1133 53.7619 -179.9992 58.7034 -60.6479 -156.4468 23.553 -22.8424 157.1575 90.0012 -89.999 62.1745 -179.0372 -64.0292 -62.193 65.857 179.9122 -95.5213 93.0971 -45.0084 135.0477 -44.9971 135.1074 0.0143 -179.7356 170.411 -9.3388 -74.8599 167.562 48.9382 46.2744 -71.3037 170.0725 167.4094 49.8313 -68.7925 74.8355 -53.4328 -171.5442 -46.2967 -174.565 67.3236 -167.4326 64.2991 -53.8123 -179.3437 -59.376 60.3175 -59.9949 59.9729 179.6664 61.304 -178.7282 -59.0347 -54.0854 -171.7075 70.3147 66.2675 -51.3546 -169.3324 -178.8919 63.486 -54.4918 54.1349 -71.5548 170.8529 -175.8951 58.4151 -59.1772 -63.3112 170.999 53.4067 90.2463 -90.0001 -32.3497 147.404 -146.0877 33.666 -179.9924 0.6547 0.0077 -179.3451 -179.9973 -0.3278 0.0026 179.6721 -0.0062 -178.5122 179.3665 0.8605 -0.0145 179.9525 -179.6946 0.2724 -179.9495 -0.0056 -1.4932 178.4507 179.9599 0.016 -0.0069 -179.9508 -179.8997 -1.4029 -0.007 178.4899 179.9025 -0.1034 0.0097 -179.9962 0.0046 179.6946 -178.548 1.1421 -0.0101 179.9943 179.9957 0.0001 179.9997 -0.0053 0.3147 -179.6902 -179.997 0.008 -0.0015 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 288 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= 23436 NPrTT= 118016 LenC2= 18920 LenP2D= 57354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.31D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00413 0.00427 0.00475 0.00588 0.00632 0.00673 0.00873 0.01241 0.01454 0.01760 0.02116 0.02156 0.02156 0.02157 0.02158 0.02161 0.02166 0.02180 0.02189 0.02195 0.02205 0.02217 0.02233 0.02243 0.02248 0.02306 0.02367 0.02546 0.02599 0.02778 0.03114 0.03751 0.04420 0.04510 0.04585 0.05006 0.05117 0.05189 0.05571 0.06027 0.06175 0.06299 0.07501 0.07941 0.08253 0.08526 0.08725 0.08813 0.09207 0.09413 0.10797 0.11546 0.11725 0.12882 0.13067 0.13221 0.13683 0.14792 0.15534 0.15876 0.15939 0.15991 0.15996 0.16001 0.16010 0.16021 0.16128 0.16767 0.17398 0.17859 0.19228 0.19338 0.21929 0.21998 0.22303 0.22872 0.23116 0.23364 0.23722 0.24139 0.24380 0.24391 0.24868 0.25009 0.25721 0.26179 0.26364 0.27847 0.28153 0.28549 0.28878 0.30035 0.30712 0.32463 0.33422 0.33613 0.34122 0.34175 0.34235 0.34286 0.34391 0.34564 0.34687 0.34840 0.34948 0.35085 0.35153 0.35201 0.35244 0.35268 0.35290 0.35301 0.35418 0.36139 0.39720 0.40083 0.42533 0.42659 0.42902 0.43144 0.45207 0.45623 0.46372 0.46471 0.46733 0.46827 0.47460 0.47608 0.48057 0.48579 0.49572 0.51808 0.53889 0.54401 0.56518 0.88888 0.99139 RFO step: Lambda=-6.29925247D-08. 1 2 3 0.00162948 0.00000381 0.00000000 0.00000095 0.00000003 0.00000003 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 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 3.44039 3.10498 3.10738 3.94528 3.57626 2.78886 2.77500 2.42114 2.71322 1.91441 2.66132 2.68854 2.59194 1.92396 2.90061 2.89977 2.91946 2.91709 2.09531 2.09398 2.92517 2.09494 2.09727 2.88265 2.09213 2.09347 2.08162 2.09379 2.09467 2.08308 2.65620 2.66001 2.66666 2.07033 2.66113 2.06917 2.67950 2.06658 2.67756 2.06634 2.67093 2.66465 2.66760 2.06784 2.66937 2.06629 2.66402 2.06640 2.66242 2.06625 2.11406 1.92898 1.85194 1.82165 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2.66112 2.06918 2.67947 2.06659 2.67764 2.06635 2.67093 2.66467 2.66763 2.06786 2.66939 2.06632 2.66405 2.06642 2.66246 2.06627 2.11397 1.92902 1.85204 1.82167 1.85022 1.88664 1.92237 1.76069 2.11397 2.06134 1.95671 2.26376 1.81456 1.88863 1.75960 1.99198 1.97950 2.00070 1.97811 1.85049 1.91911 1.91700 1.92901 1.86524 1.97736 1.94547 1.85692 1.93320 1.88091 1.86352 1.96265 1.89801 1.92253 1.89011 1.90681 1.88172 1.93975 1.83394 1.91348 1.92423 1.93698 1.91272 1.93178 1.91868 1.84010 1.93351 1.92305 1.91458 2.06274 2.07226 2.14402 2.06061 2.20044 2.02211 2.07274 2.09176 2.11731 2.06636 2.09987 2.11604 2.07849 2.09777 2.10639 2.08686 2.12018 2.07593 2.15703 2.00659 2.11729 2.12431 2.03825 2.11632 2.08300 2.10349 2.09658 2.08557 2.08533 2.11228 2.07848 2.10284 2.10181 2.07682 2.10301 2.10335 2.07690 2.08021 2.12607 1.18714 -0.93676 -3.04223 -1.11205 3.04724 0.94177 -3.07618 1.08310 -1.02237 -2.57274 0.47372 -0.30406 2.74240 1.64087 -1.59585 1.10199 -3.10004 -1.04584 -1.10818 1.03345 3.09582 -0.01509 -3.10581 -0.33954 2.87365 -0.94436 2.29569 0.02476 -3.10987 3.10508 -0.02954 -1.36711 2.81191 0.80157 0.68651 -1.41765 2.85520 3.02116 0.91700 -1.09334 1.31476 -0.87977 -2.90494 -0.69588 -2.89040 1.36761 -3.02056 1.06810 -0.95708 3.14133 -1.04868 1.00995 -1.21292 0.88025 2.93888 1.11758 -3.07243 -1.01380 -0.88246 -2.90875 1.25181 1.18360 -0.84269 -2.96532 -3.04575 1.21114 -0.91148 0.90204 -1.23093 2.93040 3.10311 0.97014 -1.15172 -1.14747 3.00274 0.88088 1.02927 -2.11992 -1.06848 2.06551 -3.11365 0.02034 3.07654 -0.00940 0.03425 -3.05169 -3.07828 0.01791 -0.03651 3.05968 -0.00741 -3.11385 3.07768 -0.02876 0.01199 3.13116 -3.08377 0.03540 -3.08152 -0.01591 0.02474 3.09036 3.08537 0.01358 -0.03438 -3.10616 -3.05489 0.06992 -0.01613 3.10868 3.05501 -0.08200 0.01139 -3.12562 0.00764 3.13756 -3.11724 0.01268 0.00173 3.14033 3.13867 -0.00592 -3.14065 0.00544 0.01261 -3.12449 3.13593 -0.01017 -0.00267 3.13442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.009083 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059723e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 4 5 10 16 14 15 17 9 44 22 23 17 41 11 12 13 14 29 30 15 31 32 17 33 34 35 36 37 38 18 19 20 39 21 40 22 42 22 43 24 25 26 45 27 46 28 47 28 48 1.8206 1.6431 1.6444 2.0878 1.8925 1.4758 1.4685 1.2812 1.4358 1.0131 1.4083 1.4227 1.3716 1.0181 1.5349 1.5345 1.5449 1.5437 1.1088 1.1081 1.5479 1.1086 1.1098 1.5254 1.1071 1.1078 1.1015 1.108 1.1085 1.1023 1.4056 1.4076 1.4111 1.0956 1.4082 1.095 1.4179 1.0936 1.4169 1.0935 1.4134 1.4101 1.4116 1.0943 1.4126 1.0934 1.4097 1.0935 1.4089 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 10 14 9 22 7 7 17 2 2 2 11 11 12 10 10 10 14 14 29 10 10 10 15 15 31 10 10 10 17 17 33 3 3 3 11 11 35 3 3 3 12 12 37 2 2 18 6 6 9 16 16 20 16 16 21 18 18 22 19 19 22 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118.7225 122.8426 118.0626 126.0781 115.8579 118.7594 119.8527 121.3081 118.3937 120.303 121.2508 119.089 120.1969 120.6829 119.568 121.4774 118.9423 123.5842 114.9721 121.3118 121.7364 116.7601 121.2567 119.3451 120.5233 120.1245 119.4948 119.4783 121.0264 119.0887 120.4839 120.424 118.9913 120.4956 120.5128 118.9978 119.1853 121.8165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 16 16 16 4 4 5 5 10 10 15 15 15 14 14 14 44 44 23 23 22 22 7 7 41 41 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 10 10 33 33 34 34 2 2 19 19 2 2 18 18 16 16 39 39 16 16 40 40 18 18 42 42 19 19 43 43 8 8 25 25 8 8 24 24 23 23 45 45 23 23 46 46 24 24 47 47 25 25 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 15 15 15 9 9 22 22 23 23 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 11 12 13 11 12 13 11 12 13 18 19 18 19 18 19 11 35 36 12 37 38 17 41 20 21 24 25 6 13 6 13 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 6 9 6 9 6 9 20 39 20 39 21 40 21 40 22 42 22 42 22 43 22 43 8 21 8 21 8 20 8 20 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 1 27 1 27 1 26 1 68.0635 -53.6199 -174.2572 -63.6738 174.6428 54.0056 -176.2144 62.1022 -58.535 -147.4335 27.1019 -17.4432 157.0922 93.9942 -91.4705 63.1356 -177.6254 -59.9288 -63.4861 59.2191 177.3852 -0.8503 -177.9978 -19.6124 164.5233 -53.8714 131.7692 1.3957 -178.1999 177.9601 -1.6355 -78.3254 161.1126 45.9266 39.3379 -81.2241 163.5899 173.1005 52.5385 -62.6474 75.3265 -50.4063 -166.4457 -39.8692 -165.602 78.3586 -173.0627 61.2045 -54.8349 179.9913 -60.079 57.8787 -69.4897 50.44 168.3977 64.0328 -176.0375 -58.0798 -50.568 -166.6696 71.7173 67.8134 -48.2882 -169.9014 -174.5133 69.3851 -52.228 51.6809 -70.5282 167.9015 177.7991 55.5901 -65.9802 -65.744 172.0469 50.4766 58.9527 -121.4889 -61.2436 118.3149 -178.4239 1.1345 176.2532 -0.5418 1.9579 -174.8371 -176.3569 1.0416 -2.0902 175.3082 -0.4214 -178.4026 176.3251 -1.6561 0.6895 179.4022 -176.6832 2.0295 -176.5218 -0.9104 1.4494 177.0607 176.7415 0.774 -2.0039 -177.9715 -175.033 4.0034 -0.9256 178.1108 175.0432 -4.6993 0.6549 -179.0876 0.4378 179.7675 -178.6025 0.7272 0.097 179.924 179.8354 -0.3376 -179.946 0.3115 0.7239 -179.0186 179.6763 -0.5816 -0.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 405.7243999999997 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.075211 0.000000 12.243319 3.901662 0.000000 11.157411 1.442720 3.499125 0.000000 10.307749 1.443459 4.906582 2.519084 0.000000 9.894055 4.840161 4.802864 5.846460 4.911733 0.000000 8.706709 6.072864 5.495371 6.950301 6.618687 2.702653 0.000000 5.871551 5.897004 8.532135 6.485098 6.506055 8.431056 7.948079 0.000000 8.308389 4.732772 4.775612 5.684139 5.305489 2.310367 1.401232 6.833460 0.000000 9.943021 1.796692 2.906711 2.621901 2.606479 3.278557 4.448996 6.540586 3.211831 0.000000 11.320334 2.734190 2.430377 3.158436 3.133280 3.176035 4.904544 8.065450 3.950020 1.539196 0.000000 9.828318 2.734140 2.430097 3.048587 3.930423 3.918009 4.143959 6.306979 3.039141 1.539058 2.523568 0.000000 8.870745 2.687414 4.234588 3.909053 2.960407 2.419501 3.675481 6.302287 2.377808 1.535925 2.516823 2.516686 0.000000 12.436924 3.326991 1.425673 3.044412 3.993028 4.491873 5.865914 8.717858 5.019385 2.548194 1.525283 2.880347 3.878284 0.000000 11.184739 3.326649 1.425453 2.937090 4.606564 5.011443 5.287924 7.232272 4.385134 2.548123 2.880444 1.525430 3.878308 2.365684 0.000000 8.614595 1.760758 5.012881 2.595036 2.611123 5.511120 6.119239 4.136246 4.729625 2.784572 4.169330 3.136264 3.105124 4.813785 4.011886 0.000000 9.025423 4.079731 4.434284 5.134205 4.380243 1.228151 2.350824 7.252301 1.373847 2.524852 2.985691 2.999074 1.509771 4.295099 4.304130 4.482729 0.000000 7.607817 2.725794 6.152702 3.835151 2.955982 5.609717 6.222687 3.658511 4.852776 3.554761 4.934824 4.107025 3.258575 5.854868 5.221177 1.387620 4.603109 0.000000 8.696179 2.725941 5.132476 2.936832 3.850345 6.396686 6.546909 3.658594 5.236536 3.554882 4.935007 3.300261 4.098404 5.264008 3.884180 1.387553 5.285113 2.415868 0.000000 6.523506 4.024116 7.211888 4.970170 4.335401 6.578494 6.743507 2.386625 5.461814 4.746436 6.205522 5.004491 4.340662 7.083503 6.127994 2.403464 5.497999 1.394969 2.789717 0.000000 7.765531 4.024099 6.363764 4.314841 4.988167 7.261268 7.043929 2.386822 5.805564 4.746499 6.205625 4.366819 5.002012 6.603445 5.037681 2.403308 6.080507 2.789623 1.394861 2.415889 0.000000 6.615854 4.535788 7.302709 5.162899 5.183196 7.341797 7.135831 1.361216 5.908204 5.241458 6.751607 5.113101 5.102944 7.405135 6.050546 2.775030 6.173931 2.415786 2.415899 1.394635 1.394845 0.000000 4.486784 6.654841 9.206344 7.434523 7.153531 8.436480 7.741323 1.384768 6.763085 7.055469 8.585025 6.852445 6.533145 9.398276 7.953133 4.934886 7.292106 4.201719 4.673908 2.858062 3.515733 2.349972 0.000000 3.999988 6.545771 8.705193 7.424689 7.103531 7.560931 6.584567 2.386764 5.741135 6.588396 8.093155 6.292699 5.916373 8.978577 7.505584 4.946825 6.430822 4.258807 4.775625 3.144074 3.815197 2.845148 1.383090 0.000000 3.999961 7.790443 10.539230 8.601356 8.136706 9.538681 8.891024 2.386557 7.955744 8.286919 9.799874 8.185429 7.678227 10.665146 9.301780 6.081754 8.442131 5.199183 5.900298 3.815633 4.726735 3.495087 1.383167 2.416051 0.000000 2.703203 7.629127 9.674709 8.614575 8.071502 7.939879 6.772076 3.658428 6.145633 7.498911 8.943909 7.252433 6.615511 9.940301 8.551517 6.126798 6.907671 5.311195 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3.858784 3.773816 0.000000 9.549815 2.897295 5.000367 4.373944 3.344751 3.365714 3.930649 5.787166 2.496062 2.189354 3.517084 2.842209 1.107817 4.755723 4.314793 2.786695 2.160644 2.848607 3.744334 3.817865 4.520168 4.536050 6.295427 5.905764 7.586024 6.935622 8.416781 8.111599 3.763969 3.788617 2.689705 3.093310 1.789842 0.000000 15.016499 4.442041 2.058481 4.255887 4.926907 4.721342 7.088166 10.255012 6.333753 3.507811 2.184740 3.912961 4.734883 1.101547 3.332580 6.182262 5.099345 7.151548 6.729644 8.471753 8.114073 8.879809 11.208745 11.206210 12.386113 12.392902 13.473180 13.455264 2.452836 2.596336 4.946755 4.193675 4.892098 5.643303 0.000000 13.940086 3.090613 2.122358 2.514301 3.853712 5.289746 7.421612 8.862916 6.385059 2.938823 2.198959 3.333672 4.381552 1.107987 2.662270 4.813636 5.229654 5.917369 5.251943 7.198855 6.658058 7.500946 9.909294 10.084971 11.012529 11.338858 12.174954 12.301878 3.106368 2.501089 4.118938 4.062554 4.562113 5.042877 1.805393 0.000000 12.909654 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5.820343 6.872938 0.000000 10.343465 2.957214 5.033022 2.681507 4.429155 6.894100 7.607125 4.566076 6.292805 3.982251 5.129145 3.558986 4.739485 5.183984 3.745049 2.176167 5.943913 3.453279 1.094958 3.942263 2.186742 3.443305 5.853768 6.349224 6.905697 7.747127 8.211638 8.555993 5.990706 5.531422 2.836036 4.540690 5.301382 4.273384 6.267543 4.729909 3.065311 4.170023 4.337956 0.000000 9.491838 5.177821 6.125036 6.517661 5.635480 3.248225 2.049049 6.729264 1.018117 3.904295 5.028239 3.972835 2.751333 6.241702 5.489525 4.863157 2.168408 4.757798 5.477062 5.250833 5.905343 5.787976 6.957378 6.146034 8.317691 6.926970 8.913854 8.281922 4.786035 5.510108 3.787433 3.535420 3.477415 2.349535 6.990030 6.811075 6.114887 5.820752 4.775163 5.972971 0.000000 5.972375 5.016385 8.664592 6.136173 5.020120 7.642084 7.577547 2.764937 6.312006 6.033770 7.320145 6.501063 5.350930 8.310982 7.642354 3.420001 6.436237 2.177066 3.941758 1.093586 3.461309 2.188376 2.684764 2.795965 3.581154 3.736694 4.360343 4.401880 7.896383 7.217883 5.783945 7.083235 5.330324 4.396737 9.296662 8.093610 7.387888 8.259187 2.530648 5.034621 5.600656 0.000000 8.532433 5.036802 7.398327 5.101277 6.194294 8.515563 8.541619 2.560953 7.293794 6.017968 7.376654 5.538655 6.285821 7.641277 6.005249 3.424489 7.367109 3.933292 2.187870 3.449398 1.093460 2.168596 3.956596 4.706245 4.889255 6.090241 6.233576 6.719509 8.124759 7.741028 4.527487 6.289853 6.848682 5.449161 8.738690 7.256250 5.487824 6.191188 5.026666 2.547437 6.646499 4.347853 0.000000 12.042046 6.539040 6.066904 7.741479 6.810090 2.017594 1.013064 9.460071 1.907058 4.675839 5.033285 4.847846 3.800462 6.181328 6.051949 6.933932 2.283377 7.024240 7.651173 7.800245 8.364354 8.419543 9.733528 8.911131 11.082446 9.604376 11.650987 10.960642 4.228193 5.561166 5.252800 3.994161 4.303706 4.218908 6.530847 7.082802 6.962266 6.326985 6.808209 7.903274 2.792166 8.161457 9.094107 0.000000 4.968306 6.590938 9.343209 7.662569 7.041467 8.020134 7.046430 2.731661 6.078423 6.938328 8.420665 6.900335 6.147548 9.393029 8.147786 4.880249 6.750151 4.104706 4.881141 3.015345 4.006288 2.941042 2.183138 1.094255 3.450664 2.177294 3.933057 3.427383 8.775783 8.639714 5.982912 7.170037 6.527414 5.044155 10.415869 9.392392 8.128048 8.443521 4.687562 5.843933 5.108828 2.812768 4.464435 7.883100 0.000000 4.979907 8.175041 11.594575 8.704580 8.500914 11.418407 11.057451 2.609804 9.873905 9.449225 10.804976 9.501728 9.087901 11.474616 10.331387 6.365389 10.164118 5.689477 6.004290 4.360245 4.765277 3.774872 2.168260 3.443309 1.093436 3.930242 2.187050 3.431680 11.504427 10.812373 8.549096 10.162923 9.240558 8.075525 12.536257 11.059946 9.851106 10.706819 6.363256 6.849610 9.020324 4.074364 4.783314 11.769928 4.342715 0.000000 2.919241 8.786197 11.644566 9.985552 8.939347 9.643958 8.328589 4.650572 7.619953 9.079014 10.488783 9.188604 8.042488 11.610940 10.527904 7.160172 8.445093 6.132792 7.320457 5.019288 6.415684 5.192620 3.434859 2.180498 3.930421 1.093492 3.450144 2.178149 10.733845 10.601806 8.347879 9.342004 8.251358 6.998285 12.582735 11.662620 10.566629 10.839184 6.426447 8.321793 6.655773 4.337084 6.824374 9.220534 2.515577 5.023661 0.000000 2.924400 10.048132 13.535014 10.824419 10.148957 12.628219 11.928132 4.590672 10.904639 11.133973 12.502648 11.289653 10.480254 13.369570 12.311946 8.261851 11.376415 7.307104 8.128353 5.942132 6.928842 5.720532 3.433837 3.932395 2.181399 3.450853 1.093410 2.178263 13.077579 12.455673 10.357954 11.811148 10.547354 9.436795 14.406095 13.061978 11.959417 12.696760 7.752901 9.071787 9.991080 5.260510 7.048616 12.718220 5.026392 2.531050 4.348429 0.000000 0.2611298 0.0607704 0.0534521 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= 309 309 309 309 309 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 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= 23436 NPrTT= 118016 LenC2= 17964 LenP2D= 53747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.56D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2097.43091754283 -2096.77774437105 0.653173171780 -2097.70588651160 -0.928142140556 -2097.97085385362 -0.264967342020 -2098.06784233295 -0.096988479325 -2098.17335541536 -0.105513082415 -2098.17985254847 -0.006497133110 -2098.18118696203 -0.001334413553 -2098.18131108151 -0.000124119484 -2098.18133864168 -0.000027560172 -2098.18134222433 -0.000003582643 -2098.18133130235 0.000010921975 -2098.18133084747 0.000000454877 -2098.18133180158 -0.000000954111 -2098.18133228268 -0.000000481092 -2098.18133234578 -0.000000063104 -2098.18133234744 -0.000000001663 -2098.18133234761 -0.000000000170 -2098.18133234766 -0.000000000051 -2098.18133234766 0.000000000008 -2098.18133235 20 2.093395320516e+03 -1.103561565567e+04 3.793492116901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213626. IVT= 363382 IEndB= 363382 NGot= 2818572288 MDV= 1215494871 LenX= 1215494871 LenY= 1215381534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22661723e+00 -1.10181360e-01 1.57451732e+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 17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026551582 0.035659534 -0.007584671 -0.077429977 0.084636273 0.060884483 0.017617073 0.013503261 0.021441299 0.102084098 -0.141124909 0.099526751 0.011096404 0.003524350 -0.199411582 0.030770613 0.028461108 -0.014513422 -0.016551843 0.017625064 0.006573557 -0.017113473 -0.027935059 0.017809894 -0.000001344 0.001078008 -0.007036328 0.005489467 0.058338170 0.022738729 0.006981008 -0.007820948 -0.001104085 0.012524274 -0.001135998 0.004814696 -0.005619601 0.002624197 -0.009764484 0.013409255 -0.006376995 -0.016634963 -0.011123051 -0.009035931 0.019616501 -0.029870989 -0.002060064 0.008150437 -0.023911532 -0.029609932 -0.000731815 -0.008781823 0.002993489 -0.010562568 -0.000765411 -0.007781645 0.010367699 0.002403537 0.005078426 -0.016578098 -0.000510263 -0.008043038 0.012874136 0.016179657 0.003319264 -0.005042211 0.003003757 -0.003416263 -0.002436975 0.004459755 0.019939110 0.006456547 -0.012944160 -0.009355040 -0.004806252 0.006448872 0.009876233 0.004323192 -0.011278016 -0.004016049 -0.003589487 0.015523453 -0.021019504 0.003744942 -0.005458116 0.007423358 -0.001232064 -0.001280230 -0.001221157 -0.007125433 -0.009615404 -0.004900252 -0.000754942 0.000323339 0.007663163 -0.004031455 0.003888889 -0.002293471 -0.004314816 -0.007903633 -0.007439643 0.002926024 0.004658687 0.004231449 0.002119689 -0.003837885 -0.009372487 -0.003194551 -0.002632332 -0.010212704 -0.006239482 0.001941583 0.004118769 0.005962798 0.004782871 -0.000378336 -0.005759957 0.006882016 -0.002986674 0.000795783 -0.006863423 -0.003111079 0.000047726 -0.005807465 0.001514907 -0.000563562 -0.003699025 -0.001591511 0.003946285 0.018305007 0.011847908 0.018289776 0.005318817 -0.002123079 0.001497550 0.000390888 -0.005458113 -0.000752739 -0.000160568 0.005385718 0.000814216 -0.004772177 0.000978124 -0.001956770 0.199411582 0.028494222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2098.30928939092 -2098.30934020164 -0.000050810711 -2098.30933680615 0.000003395486 -2098.30934067193 -0.000003865780 -2098.30948189138 -0.000141219455 -2098.30948082099 0.000001070398 -2098.30948204322 -0.000001222234 -2098.30948231060 -0.000000267381 -2098.30948246100 -0.000000150403 -2098.30948246568 -0.000000004678 -2098.30948246597 -0.000000000292 -2098.30948246607 -0.000000000096 -2098.30948246615 -0.000000000082 -2098.30948247 13 2.090124394451e+03 -1.067978561633e+04 3.618253573592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213626. IVT= 363382 IEndB= 363382 NGot= 2818572288 MDV= 1215494871 LenX= 1215494871 LenY= 1215381534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74384 1.22402 0.97463 1.01036 1.08929 0.92805 1.78978 1.79683 1.80084 0.22831 0.22769 0.22790 0.75841 0.84893 0.89433 0.71251 0.84187 0.94305 0.74107 1.22731 0.97871 1.00450 1.12826 0.64849 1.79690 1.79741 1.79634 0.20995 0.20930 0.20870 0.69038 0.70232 0.69638 0.53044 0.42362 0.35177 1.13242 0.85935 0.95064 0.89769 1.06415 1.34220 0.99542 0.29617 0.47946 0.21485 1.13285 0.85892 0.97689 1.01822 1.18304 0.92710 1.15198 0.47336 0.34960 0.47668 1.13285 0.85893 0.97660 1.01686 1.23453 1.19759 0.82896 0.51080 0.49875 0.29698 1.13253 0.85919 0.97051 0.87396 1.04525 1.20805 1.11972 0.26227 0.41995 0.41868 1.13255 0.85918 0.96922 0.92693 1.11459 0.94299 1.31094 0.30628 0.30190 0.50462 1.13226 0.85941 0.93959 0.90969 0.98133 1.22120 1.24802 0.17432 0.40029 0.43047 1.15928 0.83102 0.84342 0.70573 1.01797 0.88318 1.14153 0.21575 0.14971 0.37501 1.17467 0.81375 0.73098 0.63875 0.85392 0.72774 0.87589 0.05788 0.07650 0.01149 1.17423 0.81414 0.72156 0.64753 0.83685 0.93121 0.92072 0.05272 0.16168 0.18312 1.17425 0.81414 0.72162 0.64823 0.91582 0.91663 0.84765 0.15320 0.17056 0.08985 1.17421 0.81408 0.71938 0.69371 0.90790 0.83930 0.95054 0.13675 0.04701 0.23534 1.17439 0.81416 0.74149 0.63447 0.94875 0.94205 0.69884 0.17791 0.16051 0.04298 1.17439 0.81416 0.74124 0.63482 0.73369 0.93239 0.92471 0.05720 0.14934 0.16117 1.17442 0.81392 0.74258 0.59296 0.80494 0.86992 0.90256 -0.01191 0.18613 0.04094 1.17449 0.81404 0.78514 0.24563 0.83183 0.87980 0.77957 0.02212 0.06765 0.12534 1.17439 0.81401 0.75429 0.55055 0.90294 0.79629 0.91179 -0.06361 0.19954 0.18828 1.17439 0.81405 0.75593 0.53700 0.93539 0.80358 0.87178 0.05753 0.18281 0.08080 1.17432 0.81409 0.74885 0.53728 0.92961 0.83027 0.87354 0.11464 0.22167 0.10939 1.17434 0.81408 0.75000 0.56397 0.90296 0.82605 0.89779 0.03022 0.21515 0.19643 1.17450 0.81402 0.77936 0.31777 0.76712 0.85038 0.90284 -0.06764 0.13342 -0.01448 1.17444 0.81404 0.77312 0.32184 0.82366 0.88701 0.82403 -0.04696 -0.05657 0.14336 1.17435 0.81411 0.75207 0.52199 0.92219 0.90388 0.80109 0.16271 0.04399 0.24600 1.17437 0.81410 0.75360 0.55063 0.88540 0.95209 0.78355 0.04402 0.19242 0.20945 1.17439 0.81410 0.75415 0.52295 0.87756 0.95261 0.78354 -0.05519 0.16353 0.19205 1.17439 0.81411 0.75551 0.51789 0.92609 0.90003 0.78707 0.14973 -0.07042 0.21785 1.17449 0.81402 0.74990 0.65062 0.81360 0.89283 0.82929 0.00293 -0.01957 0.21573 0.49925 0.20811 0.50439 0.24347 0.50997 0.26626 0.50616 0.23830 0.49858 0.20902 0.51000 0.27077 0.51615 0.26167 0.50956 0.25431 0.50851 0.26306 0.51653 0.26515 0.50573 0.19914 0.50720 0.20602 0.48734 0.17759 0.51032 0.21087 0.50919 0.21907 0.45920 0.15591 0.51198 0.22344 0.50953 0.22222 0.51054 0.22855 0.51020 0.22622 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 Cl S O 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 H H H H H H H H H H H H H H H H H H H H -0.040641 0.858156 -0.232360 -0.548635 -0.552855 -0.310106 -0.369203 -0.296582 -0.322609 0.038428 -0.443765 -0.451949 -0.518218 -0.335540 -0.323097 -0.116465 0.274379 -0.228459 -0.213259 -0.353665 -0.370999 0.342723 0.342029 -0.342394 -0.359616 -0.179687 -0.172248 -0.123857 0.292635 0.252139 0.223762 0.255544 0.292402 0.219229 0.222178 0.236126 0.228424 0.218324 0.295123 0.286783 0.335065 0.278806 0.271742 0.384889 0.264578 0.268251 0.260910 0.263582 0.00000 -2.27144387e+00 7.06255253e-01 1.01026641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7734 1.7951 2.5678 6.5688 -206.2133 -192.1644 -186.0928 11.2062 2.7071 -5.8442 -11.3898 2.6591 8.7307 11.2062 2.7071 -5.8442 24.3256 -18.1968 52.5082 -40.1527 -71.2852 -39.2246 25.1557 -3.1538 21.1965 -18.2884 -20891.6937 -4059.7781 -1244.9202 672.4158 -661.2851 116.9666 -68.4360 -267.1433 -52.8728 -3962.9863 -3669.7626 -864.0260 149.0181 -76.0392 31.9050 0 -2098.3094825 4.328E-9 2.077E-5 -8.4680212,1.9769472,6.4910739,8.3315488,2.0126308,-4.3449978 C01 [X(C19H20Cl1N1O6S1)] -2.2714439 0.7062553 1.0102664 @ 0.000017625 -0.000013795 0.000010276 0.000105090 -0.000011312 -0.000028682 -0.000020158 0.000013663 -0.000010714 -0.000018600 0.000039877 -0.000025746 -0.000000091 -0.000009778 0.000030988 -0.000015609 -0.000000978 -0.000012487 0.000017526 0.000038311 0.000010920 0.000022846 0.000046092 0.000020125 -0.000016457 -0.000051494 0.000011833 0.000012160 -0.000049304 -0.000013873 -0.000017606 0.000019011 -0.000018238 0.000012972 0.000009355 0.000015784 -0.000007559 0.000017647 -0.000002961 0.000021948 -0.000004310 0.000021695 0.000029135 -0.000015083 0.000001345 -0.000068658 -0.000011894 0.000024008 0.000040112 0.000014956 -0.000005350 0.000002913 -0.000003209 -0.000018113 -0.000003710 0.000017225 -0.000001616 -0.000017814 -0.000001846 0.000029698 0.000031175 -0.000013855 0.000017020 -0.000049890 -0.000003797 -0.000027109 0.000034251 -0.000043036 0.000008741 0.000005865 -0.000004325 0.000009896 -0.000036730 0.000010761 -0.000016890 -0.000000732 -0.000011981 0.000004497 0.000030967 -0.000028619 0.000015756 -0.000048581 0.000053257 -0.000014716 -0.000000995 0.000004922 0.000000294 -0.000006929 0.000001161 -0.000014431 -0.000021620 0.000005969 -0.000010707 -0.000002978 0.000003588 0.000001919 0.000006069 -0.000009136 -0.000008037 -0.000013395 -0.000003960 -0.000006018 0.000006818 -0.000002696 0.000001797 -0.000006686 -0.000012367 -0.000010756 -0.000006729 -0.000003595 -0.000000758 0.000007650 0.000002405 0.000007756 0.000008576 0.000004885 -0.000001869 -0.000009241 -0.000009847 0.000013867 -0.000018478 0.000010701 -0.000008347 0.000000930 -0.000002064 -0.000009427 -0.000001567 -0.000005076 0.000003929 -0.000000409 0.000010328 -0.000008187 0.000000359 0.000009931 0.000002315 -0.000001631 -0.000007829 0.000004963 0.000003915 0.000007699 0.000002443 -0.000006050 -0.000006557 0.000003167 405.7243999999997 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005111 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20ClNO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.7243999999997 0 1 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14242.inp" -scrdir="/scratch/" chk=000005111-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005111 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 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 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 0 2 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| 0.000164 0.000040 0.096614 0.024799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.837771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2873.0981952282 336 776 336 111 111 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 0 405.7243999999997 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.918505 0.000000 14.170027 4.113129 0.000000 12.008363 1.643083 3.824349 0.000000 10.904976 1.644354 5.203542 2.863027 0.000000 12.344037 5.016610 4.626879 6.166634 5.168608 0.000000 11.180590 6.515824 6.416009 7.770392 6.865229 2.654369 0.000000 6.028870 6.069676 9.156189 6.657985 6.704336 9.105941 8.769787 0.000000 10.429449 5.145731 5.627421 6.459952 5.532090 2.275122 1.435775 7.559052 0.000000 11.563783 2.087750 2.936122 3.076293 2.960903 3.134030 4.788788 7.093963 3.573068 0.000000 12.938822 2.874236 2.490832 3.475655 3.296559 3.146704 5.431494 8.526117 4.450543 1.534936 0.000000 11.766004 2.952304 2.481662 3.422389 4.259017 3.746633 4.841835 6.986864 3.763039 1.534493 2.576076 0.000000 10.584667 2.820730 4.346820 4.247610 3.124170 2.504058 3.784904 6.816196 2.456272 1.544910 2.574470 2.591811 0.000000 14.029808 3.460570 1.475800 3.304454 4.183525 4.407057 6.602102 9.171394 5.696783 2.572224 1.543656 2.931431 3.953317 0.000000 13.024364 3.515905 1.468464 3.241866 4.926690 4.836422 6.167599 7.852178 5.220264 2.574796 2.936329 1.547934 3.967959 2.413853 0.000000 9.220759 1.892474 5.435721 2.829603 2.828824 5.855504 6.629305 4.181306 5.203687 3.224107 4.481097 3.586440 3.388816 5.133177 4.419898 0.000000 11.146839 4.280429 4.681065 5.574096 4.557473 1.281213 2.407951 7.847628 1.371595 2.552176 3.173969 3.141231 1.525433 4.517838 4.504477 4.798778 0.000000 8.097522 2.840915 6.585933 4.049405 3.059105 6.106150 6.632786 3.754597 5.222733 4.010997 5.247931 4.603460 3.631525 6.161158 5.653442 1.405602 4.975090 0.000000 9.321990 2.850122 5.633488 3.113813 4.092927 6.730221 7.273761 3.684648 5.909972 3.992461 5.284689 3.820331 4.399969 5.637159 4.384203 1.407618 5.662631 2.470460 0.000000 6.834934 4.159659 7.731689 5.178513 4.443628 7.165262 7.255774 2.490596 5.919809 5.241333 6.573367 5.594835 4.771244 7.449633 6.654364 2.423980 5.953228 1.411137 2.848764 0.000000 8.249807 4.160894 6.933063 4.480369 5.205818 7.699028 7.841155 2.382397 6.529048 5.221580 6.597757 4.964264 5.374015 7.017536 5.610335 2.418602 6.533570 2.840495 1.408208 2.471105 0.000000 6.931261 4.667158 7.865665 5.339506 5.337403 7.879246 7.819584 1.408309 6.519688 5.732702 7.139953 5.728882 5.516013 7.803802 6.619158 2.776796 6.647509 2.438726 2.441282 1.417932 1.416906 0.000000 4.610237 6.987151 10.191202 7.781021 7.396917 9.558653 8.975607 1.422716 7.855908 7.900646 9.339591 7.911732 7.368086 10.146886 8.933270 5.122516 8.284245 4.360810 4.893128 2.956947 3.696902 2.465697 0.000000 4.105834 7.178245 10.187440 8.186852 7.530628 8.976396 8.088491 2.477353 7.098726 7.760381 9.221424 7.786773 7.002581 10.172885 8.976892 5.394645 7.706211 4.515755 5.356027 3.228097 4.325036 3.093069 1.413394 0.000000 4.107167 8.060261 11.432925 8.768963 8.352578 10.870900 10.328364 2.412255 9.209498 9.149815 10.546349 9.218106 8.635860 11.328627 10.180142 6.221634 9.604946 5.414304 5.978581 4.017132 4.751372 3.580665 1.410073 2.460529 0.000000 2.791099 8.396976 11.441201 9.490411 8.590100 9.833194 8.745182 3.753343 7.889434 8.915665 10.344874 9.016518 8.009435 11.386947 10.272855 6.673319 8.593855 5.663582 6.738046 4.413651 5.727183 4.455744 2.438434 1.411635 2.837019 0.000000 2.793030 9.166448 12.566210 10.000363 9.323884 11.592726 10.853924 3.711976 9.835675 10.152052 11.545719 10.281131 9.474942 12.434098 11.342234 7.361636 10.334863 6.407401 7.245381 5.023771 6.057505 4.809639 2.438235 2.839029 1.412570 2.463034 0.000000 1.820575 9.294058 12.548956 10.301626 9.409676 11.102530 10.120431 4.208706 9.228006 10.026549 11.433593 10.170688 9.176161 12.439412 11.362750 7.533911 9.862054 6.491542 7.548195 5.163813 6.442610 5.138296 2.789673 2.432084 2.430944 1.409737 1.408889 0.000000 13.291002 3.850288 2.812737 4.558399 4.150768 2.312814 4.778356 9.179988 4.031624 2.127273 1.108789 2.955346 2.708395 2.184914 3.443312 5.290774 2.732105 5.936118 6.102713 7.215609 7.348255 7.822663 9.906834 9.644082 11.161449 10.699415 12.089217 11.858843 0.000000 12.921501 2.845253 3.447985 3.566911 2.701831 3.584322 5.976216 8.692684 4.955919 2.178277 1.108086 3.506835 2.850336 2.193145 3.897577 4.578479 3.625805 5.170125 5.573989 6.560785 6.879042 7.288966 9.444164 9.362768 10.575394 10.435468 11.540452 11.455981 1.780562 0.000000 10.896204 3.018720 3.443481 3.525158 4.446102 4.431487 5.031590 5.993536 3.868860 2.197569 3.524151 1.108597 2.884290 3.913755 2.200283 3.025126 3.566564 4.047445 3.005586 4.838351 4.000863 4.799915 6.947836 6.857534 8.264135 8.126616 9.346871 9.265556 3.966132 4.320851 0.000000 12.047181 3.927212 2.756337 4.508990 5.056852 3.172414 4.027634 7.610185 3.180313 2.132474 2.935974 1.109827 2.755215 3.398311 2.162487 4.482301 2.714816 5.333511 4.735407 6.254659 5.747139 6.417143 8.430545 8.138368 9.786784 9.292693 10.768862 10.528237 2.891026 3.948474 1.780694 0.000000 10.646173 2.901096 4.939130 4.431508 2.583644 2.834290 4.386039 7.159305 3.156838 2.170756 2.739864 3.523601 1.107108 4.227590 4.743034 3.655946 2.147740 3.653812 4.881133 4.885957 5.856101 5.845521 7.623244 7.284622 8.802227 8.209977 9.586935 9.301158 2.919892 2.566127 3.858783 3.773816 0.000000 9.549815 2.897295 5.000367 4.373945 3.344751 3.365715 3.930649 5.787165 2.496062 2.189354 3.517085 2.842208 1.107817 4.755724 4.314794 2.786695 2.160644 2.848607 3.744333 3.817864 4.520167 4.536050 6.295426 5.905764 7.586023 6.935621 8.416781 8.111598 3.763969 3.788617 2.689705 3.093310 1.789842 0.000000 15.016499 4.442041 2.058481 4.255887 4.926907 4.721342 7.088165 10.255011 6.333752 3.507811 2.184739 3.912961 4.734883 1.101546 3.332580 6.182262 5.099344 7.151547 6.729643 8.471752 8.114073 8.879809 11.208744 11.206209 12.386113 12.392902 13.473179 13.455263 2.452836 2.596335 4.946756 4.193674 4.892097 5.643303 0.000000 13.940087 3.090613 2.122358 2.514302 3.853712 5.289746 7.421612 8.862916 6.385058 2.938823 2.198959 3.333672 4.381551 1.107987 2.662270 4.813636 5.229654 5.917369 5.251943 7.198855 6.658058 7.500947 9.909293 10.084971 11.012529 11.338859 12.174954 12.301878 3.106367 2.501090 4.118939 4.062553 4.562113 5.042878 1.805392 0.000000 12.909654 3.138630 2.120071 2.420278 4.640476 5.646280 7.027744 7.470613 5.951735 2.929034 3.324614 2.200507 4.382406 2.659163 1.108453 4.025943 5.208047 5.369569 3.856134 6.354250 5.133911 6.240099 8.643694 8.858280 9.808974 10.201036 11.039405 11.193722 4.088490 4.076408 2.526282 3.091666 5.033113 4.613854 3.633646 2.424075 0.000000 13.383920 4.512126 2.057416 4.169014 5.979278 5.393727 6.392820 8.178584 5.595343 3.512137 3.924551 2.188243 4.756585 3.338088 1.102320 5.156332 5.082574 6.394554 4.887302 7.254618 5.962930 7.051521 9.282662 9.303757 10.549581 10.605229 11.715777 11.720198 4.254156 4.939996 2.580523 2.436066 5.638905 5.004288 4.105563 3.636983 1.807615 0.000000 8.345275 2.934249 6.762103 4.347033 2.564445 5.785080 6.501985 4.669034 5.119236 4.012047 5.057954 4.923863 3.408966 6.137464 6.030953 2.170041 4.743522 1.095574 3.450726 2.190508 3.934176 3.442993 5.066571 5.081225 6.037588 6.058782 6.885590 6.873357 5.686088 4.787196 4.577454 5.585835 3.113302 2.810884 7.035061 5.945461 5.820343 6.872938 0.000000 10.343465 2.957214 5.033022 2.681507 4.429155 6.894100 7.607125 4.566075 6.292804 3.982252 5.129145 3.558987 4.739486 5.183984 3.745049 2.176167 5.943913 3.453279 1.094958 3.942262 2.186742 3.443305 5.853767 6.349224 6.905697 7.747127 8.211638 8.555993 5.990706 5.531422 2.836036 4.540690 5.301382 4.273384 6.267543 4.729909 3.065312 4.170023 4.337956 0.000000 9.491839 5.177820 6.125036 6.517661 5.635480 3.248225 2.049049 6.729264 1.018117 3.904296 5.028239 3.972834 2.751333 6.241702 5.489525 4.863156 2.168408 4.757798 5.477061 5.250833 5.905342 5.787977 6.957378 6.146034 8.317691 6.926969 8.913854 8.281922 4.786035 5.510107 3.787432 3.535420 3.477415 2.349535 6.990030 6.811075 6.114887 5.820752 4.775163 5.972970 0.000000 5.972376 5.016384 8.664592 6.136173 5.020120 7.642084 7.577547 2.764937 6.312006 6.033770 7.320145 6.501063 5.350931 8.310982 7.642354 3.420001 6.436238 2.177065 3.941758 1.093586 3.461308 2.188376 2.684764 2.795965 3.581154 3.736695 4.360343 4.401880 7.896382 7.217883 5.783945 7.083235 5.330324 4.396737 9.296662 8.093610 7.387887 8.259187 2.530649 5.034620 5.600656 0.000000 8.532433 5.036802 7.398326 5.101277 6.194294 8.515563 8.541618 2.560953 7.293793 6.017969 7.376654 5.538654 6.285821 7.641277 6.005249 3.424489 7.367109 3.933292 2.187870 3.449398 1.093460 2.168596 3.956595 4.706245 4.889255 6.090241 6.233576 6.719509 8.124758 7.741027 4.527486 6.289853 6.848681 5.449160 8.738689 7.256250 5.487824 6.191188 5.026666 2.547436 6.646498 4.347852 0.000000 12.042046 6.539040 6.066904 7.741479 6.810090 2.017595 1.013063 9.460071 1.907058 4.675839 5.033285 4.847846 3.800462 6.181328 6.051949 6.933932 2.283376 7.024240 7.651173 7.800244 8.364354 8.419543 9.733528 8.911130 11.082446 9.604376 11.650986 10.960641 4.228193 5.561166 5.252801 3.994162 4.303706 4.218908 6.530847 7.082802 6.962266 6.326985 6.808209 7.903274 2.792166 8.161457 9.094106 0.000000 4.968306 6.590937 9.343209 7.662569 7.041466 8.020134 7.046429 2.731661 6.078422 6.938328 8.420664 6.900335 6.147548 9.393029 8.147786 4.880248 6.750151 4.104705 4.881141 3.015346 4.006288 2.941042 2.183138 1.094255 3.450664 2.177294 3.933056 3.427383 8.775782 8.639713 5.982911 7.170037 6.527413 5.044154 10.415868 9.392392 8.128048 8.443521 4.687562 5.843932 5.108828 2.812768 4.464435 7.883100 0.000000 4.979907 8.175040 11.594574 8.704580 8.500914 11.418406 11.057450 2.609804 9.873904 9.449224 10.804976 9.501728 9.087901 11.474616 10.331387 6.365388 10.164118 5.689476 6.004290 4.360245 4.765277 3.774871 2.168259 3.443309 1.093436 3.930242 2.187050 3.431680 11.504426 10.812372 8.549095 10.162923 9.240557 8.075524 12.536256 11.059945 9.851106 10.706819 6.363256 6.849609 9.020323 4.074364 4.783314 11.769927 4.342714 0.000000 2.919241 8.786197 11.644566 9.985552 8.939347 9.643958 8.328589 4.650572 7.619953 9.079014 10.488784 9.188604 8.042489 11.610941 10.527905 7.160172 8.445094 6.132793 7.320457 5.019289 6.415684 5.192620 3.434860 2.180498 3.930421 1.093492 3.450143 2.178149 10.733845 10.601806 8.347879 9.342005 8.251358 6.998285 12.582735 11.662621 10.566629 10.839184 6.426448 8.321793 6.655773 4.337084 6.824375 9.220533 2.515577 5.023661 0.000000 2.924400 10.048132 13.535014 10.824418 10.148956 12.628218 11.928131 4.590672 10.904639 11.133973 12.502648 11.289653 10.480255 13.369570 12.311946 8.261851 11.376415 7.307104 8.128353 5.942132 6.928842 5.720531 3.433838 3.932395 2.181399 3.450853 1.093411 2.178263 13.077579 12.455672 10.357953 11.811149 10.547353 9.436794 14.406094 13.061978 11.959417 12.696760 7.752901 9.071787 9.991080 5.260510 7.048616 12.718220 5.026392 2.531050 4.348429 0.000000 C19H20ClNO6S 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 0 405.7243999999997 AuxInfo=1/0/N:26,27,24,25,20,21,18,19,11,12,14,15,13,28,23,22,16,17,10,1,9,6,7,4,5,3,8,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,22.1,24.1,25.1/rA:48ClSOO1O1O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;;s7;s2;s10;s10;s10;s3s11;s3s12;s2;s6s9s13;s16;s16;s18;s19;s8s20s21;s8;s23;s23;s24;s25;s1s26s27;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s9;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2611298 0.0607704 0.0534521 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= 23436 NPrTT= 118016 LenC2= 17964 LenP2D= 53747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.56D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2097.54182869307 -2096.79461473887 0.747213954202 -2097.85403610245 -1.059421363588 -2097.85462385271 -0.000587750256 -2098.21546239445 -0.360838541737 -2098.29206269377 -0.076600299322 -2098.30167989577 -0.009617202001 -2098.30775775749 -0.006077861723 -2098.30927949473 -0.001521737236 -2098.30942598045 -0.000146485724 -2098.30943469484 -0.000008714390 -2098.30947922588 -0.000044531038 -2098.30947355480 0.000005671083 -2098.30948028166 -0.000006726867 -2098.30948001452 0.000000267149 -2098.30948033328 -0.000000318765 -2098.30948036671 -0.000000033428 -2098.30948036858 -0.000000001874 -2098.30948036856 0.000000000025 -2098.30948036859 -0.000000000036 -2098.30948037 20 2.090124388788e+03 -1.067978566138e+04 3.618253596992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622214178. IVT= 363934 IEndB= 363934 NGot= 2818572288 MDV= 1215494319 LenX= 1215494319 LenY= 1215380982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621864655. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 6.90D+02 8.25D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.16D+02 2.85D+00. 144 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 9.89D-01 1.21D-01. 144 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 6.66D-04 2.55D-03. 119 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.59D-07 3.08D-05. 17 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.40D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 3.14D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 715 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.534 14.937 256.649 5.733 7.714 189.084 644.697 34.489 524.515 14.827 39.957 421.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6363.700S 2017-04-14T07:35:49.000+02:00 -100.72101 -88.27933 -18.83719 -18.83200 -18.77023 -18.76214 -18.76167 -18.76112 -14.10758 -10.03830 -10.01054 -10.00213 -9.99062 -9.98963 -9.96818 -9.95389 -9.95381 -9.95101 -9.94981 -9.94896 -9.94864 -9.94813 -9.94660 -9.94579 -9.94516 -9.93886 -9.92997 -9.91176 -9.19999 -7.87199 -7.02586 -7.01197 -7.01161 -5.89218 -5.89034 -5.88806 -1.03875 -1.01938 -0.96058 -0.95921 -0.93315 -0.87207 -0.83572 -0.82397 -0.82305 -0.78611 -0.78375 -0.73427 -0.72417 -0.72011 -0.70641 -0.69215 -0.69054 -0.64581 -0.61443 -0.60456 -0.59959 -0.59434 -0.58623 -0.57228 -0.55552 -0.53119 -0.52285 -0.50901 -0.48452 -0.47748 -0.46761 -0.46463 -0.45858 -0.45465 -0.44074 -0.43800 -0.43452 -0.43146 -0.42578 -0.42033 -0.41854 -0.40914 -0.40574 -0.39821 -0.39395 -0.38852 -0.38445 -0.38003 -0.37336 -0.36839 -0.36342 -0.36178 -0.36062 -0.35664 -0.35225 -0.35166 -0.34006 -0.33270 -0.32490 -0.31330 -0.30636 -0.30160 -0.28655 -0.27219 -0.26687 -0.26494 -0.25506 -0.25157 -0.24754 -0.23884 -0.23717 -0.22838 -0.22599 -0.22085 -0.20198 -0.09412 -0.08838 -0.08484 -0.07424 -0.06758 -0.05313 -0.03265 -0.02367 -0.01850 -0.01303 0.00108 0.02775 0.03314 0.04811 0.05653 0.06248 0.07115 0.07587 0.07972 0.08943 0.09505 0.10002 0.10107 0.11181 0.11716 0.11807 0.12074 0.12231 0.12695 0.13165 0.13414 0.13622 0.14196 0.14551 0.15276 0.15778 0.16640 0.17219 0.17615 0.18379 0.18526 0.18843 0.19555 0.20007 0.20879 0.21153 0.21591 0.22479 0.23089 0.24660 0.24801 0.25324 0.25978 0.27090 0.27441 0.28106 0.28700 0.28845 0.29129 0.30112 0.30265 0.30831 0.31310 0.31524 0.31684 0.32543 0.33063 0.33193 0.33523 0.34327 0.34660 0.35285 0.35615 0.35956 0.36350 0.36581 0.36906 0.37060 0.37693 0.37922 0.37995 0.38464 0.38899 0.38954 0.39552 0.40101 0.40793 0.41602 0.42073 0.42641 0.43673 0.43873 0.44464 0.45819 0.46163 0.46526 0.47164 0.48066 0.49176 0.49994 0.51337 0.52082 0.53712 0.54159 0.54998 0.56254 0.57261 0.58076 0.58731 0.59004 0.59398 0.59862 0.60211 0.60673 0.61324 0.62558 0.63171 0.63984 0.64802 0.66577 0.66998 0.67993 0.69546 0.70508 0.70756 0.73007 0.74120 0.75549 0.76709 0.76843 0.77559 0.79584 0.80017 0.80947 0.81832 0.83563 0.84196 0.85674 0.86046 0.87018 0.87282 0.88883 0.90194 0.90922 0.92515 0.92871 0.93964 0.94555 0.94784 0.96028 0.96719 0.97428 0.99410 0.99863 1.00361 1.01488 1.02216 1.02949 1.04065 1.04649 1.06229 1.07467 1.09625 1.11990 1.13138 1.14688 1.15684 1.16011 1.16444 1.17859 1.19732 1.20814 1.23829 1.24332 1.25496 1.26784 1.29888 1.32147 1.36094 1.38235 1.41885 1.45022 1.46285 1.48139 1.52529 1.59524 1.66716 1.71253 1.77610 5.11679 5.19404 5.21555 5.85745 5.88802 5.89204 7.45266 8.78447 22.23291 22.26379 22.38621 22.46309 22.48333 22.49074 22.53533 22.53771 22.56550 22.58059 22.58280 22.59038 22.62978 22.64099 22.64924 22.67073 22.68524 22.73186 22.74082 31.39216 41.42631 41.44113 41.45088 41.52046 41.53095 41.54298 191.70200 217.68562 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 Cl S O 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 H H H H H H H H H H H H H H H H H H H H -0.040639 0.858099 -0.232347 -0.548617 -0.552846 -0.310093 -0.369203 -0.296610 -0.322601 0.038281 -0.443672 -0.451909 -0.518073 -0.335615 -0.323161 -0.116478 0.274338 -0.228446 -0.213253 -0.353756 -0.370942 0.342792 0.342147 -0.342434 -0.359648 -0.179697 -0.172267 -0.123854 0.292609 0.252143 0.223765 0.255540 0.292378 0.219213 0.222182 0.236156 0.228445 0.218329 0.295114 0.286797 0.335071 0.278823 0.271736 0.384889 0.264575 0.268243 0.260908 0.263586 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 Cl S O 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 -0.040639 0.858099 -0.232347 -0.548617 -0.552846 -0.310093 0.015686 -0.296610 0.012470 0.038281 0.101080 0.027396 -0.006482 0.122724 0.123614 -0.116478 0.274338 0.066668 0.073544 -0.074933 -0.099206 0.342792 0.342147 -0.077859 -0.091405 0.081211 0.091319 -0.123854 0.00000 2.23318517e+00 6.91376690e-01 -1.10166106e+00 4.02533782e+02 1.49368817e+01 2.56649001e+02 5.73256533e+00 7.71418723e+00 1.89083823e+02 -2.0918 -0.0012 -0.0009 0.0011 2.5517 7.5666 11.7647 18.4812 20.5731 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 11.6438 18.2420 20.5652 27.1939 35.3552 45.4050 60.1181 72.2823 87.7027 104.8037 110.9876 125.8586 148.5337 154.6739 174.5972 186.7185 195.3389 207.0748 223.5002 244.0183 253.4874 258.8012 277.5637 295.9733 309.9603 323.2277 349.2280 355.4943 358.7484 385.6577 389.9429 405.2927 413.1162 417.3111 421.4450 438.6878 468.3268 478.5430 480.7001 494.2760 502.8027 522.0080 591.2204 600.6270 613.4454 634.0250 646.2238 647.1494 699.9957 712.5720 727.7456 754.5062 771.2987 783.6624 793.0748 806.7073 814.3334 830.4872 838.2284 847.8805 849.8936 864.5118 903.4801 927.9272 943.4212 954.3934 957.5726 962.7446 972.8833 978.2133 989.4269 996.3929 1010.7008 1013.3012 1016.3593 1046.8696 1068.2412 1068.6809 1095.6654 1100.7474 1110.3953 1119.6952 1129.2621 1150.9087 1166.5021 1180.7171 1186.0041 1211.2309 1222.7006 1228.4409 1255.0389 1281.4852 1283.9271 1286.1714 1296.7611 1320.0851 1322.6620 1349.2034 1356.1452 1359.5215 1363.8268 1384.0909 1384.4326 1396.2872 1404.7852 1436.0439 1450.4666 1454.0337 1461.0758 1463.2760 1467.6132 1475.6668 1494.2409 1573.6208 1581.2397 1588.7467 1589.8566 1604.8770 2965.7816 2976.7387 2982.0861 2985.7869 2992.6190 3023.7463 3037.1477 3048.3812 3083.3791 3093.0487 3145.7837 3152.9569 3155.6207 3165.3875 3170.1428 3177.2477 3177.3900 3184.1041 3251.3263 3616.2693 9.8584 7.3542 4.9320 7.3167 7.0284 7.4474 4.8779 4.3600 6.3697 8.7714 6.7315 6.5140 7.1227 4.6615 5.6308 11.9070 8.8341 7.5306 4.2337 6.8790 3.1427 6.5041 3.2994 6.8278 8.0943 4.1969 3.5649 2.1063 4.1578 5.3190 1.6103 5.3436 2.9845 3.0544 3.9415 5.2717 3.7877 1.8553 2.0190 1.7692 4.5036 3.4558 2.7048 5.7881 7.2928 7.3403 6.1046 3.5679 3.9429 4.0013 4.1705 5.5182 4.9218 9.4794 1.6051 3.3984 1.2835 1.5449 1.2962 3.4412 1.8195 2.2936 14.1082 4.0004 1.3292 2.5882 1.3561 1.3319 2.4747 1.3767 4.6794 3.9972 2.5919 3.2244 1.7895 2.4895 4.7282 2.6768 2.4859 1.3024 1.2885 1.6101 2.6668 2.0663 1.1686 1.5182 1.0865 1.6469 4.4537 1.2643 1.3117 1.2569 1.2589 1.2561 1.5460 1.3567 1.3340 1.5760 1.4993 1.5795 6.1395 5.7589 1.2734 3.7119 4.1119 1.0874 1.0912 1.1148 2.1938 1.0767 2.3895 1.0894 1.8332 3.7701 6.4405 7.5916 7.1906 7.1329 1.0605 1.0609 1.0588 1.0655 1.0656 1.0973 1.0988 1.1013 1.1014 1.1015 1.0895 1.0895 1.0891 1.0891 1.0952 1.0968 1.0966 1.0980 1.0635 1.0831 0.0008 0.0014 0.0012 0.0032 0.0052 0.0090 0.0104 0.0134 0.0289 0.0568 0.0489 0.0608 0.0926 0.0657 0.1011 0.2446 0.1986 0.1903 0.1246 0.2413 0.1190 0.2567 0.1498 0.3524 0.4582 0.2583 0.2562 0.1568 0.3153 0.4661 0.1443 0.5172 0.3001 0.3134 0.4125 0.5977 0.4895 0.2503 0.2749 0.2547 0.6708 0.5548 0.5570 1.2303 1.6170 1.7385 1.5020 0.8804 1.1383 1.1970 1.3014 1.8509 1.7251 3.4299 0.5948 1.3031 0.5015 0.6278 0.5366 1.4576 0.7743 1.0100 6.7852 2.0295 0.6971 1.3890 0.7327 0.7274 1.3801 0.7762 2.6990 2.3381 1.5599 1.9506 1.0891 1.6075 3.1790 1.8012 1.7583 0.9298 0.9360 1.1893 2.0037 1.6126 0.9369 1.2470 0.9005 1.4236 3.9230 1.1241 1.2173 1.2162 1.2227 1.2242 1.5317 1.3930 1.3750 1.6903 1.6247 1.7201 6.7283 6.5001 1.4380 4.2638 4.7810 1.3212 1.3526 1.3887 2.7592 1.3583 3.0324 1.3977 2.4115 5.5005 9.4878 11.2900 10.7085 10.8243 5.4959 5.5389 5.5475 5.5968 5.6227 5.9113 5.9717 6.0297 6.1695 6.2090 6.3521 6.3811 6.3900 6.4294 6.4846 6.5234 6.5231 6.5586 6.6236 8.3452 0.2279 0.1408 0.2135 1.0920 0.9805 0.6274 3.2031 0.3569 3.7672 4.0235 1.4331 0.5675 0.9439 5.1853 0.4230 13.6666 7.3019 6.7486 7.3868 2.3088 20.7828 10.9039 17.9921 1.3162 8.4213 7.0833 18.4635 11.7034 14.2610 2.4157 24.3991 13.7846 0.8298 0.3449 22.6688 7.6431 56.2263 53.9917 113.2049 61.7714 49.0285 66.5693 8.9002 10.7085 3.0369 3.8546 7.3009 17.3731 11.1489 0.3974 5.6203 13.5814 32.3965 76.1329 0.6161 4.1699 7.5145 70.8631 11.6960 27.0665 46.7808 3.9680 79.4484 23.1761 0.6105 18.2547 0.1846 0.5172 24.8723 2.6524 5.7669 65.4539 40.0042 75.2580 8.5206 46.1053 42.2048 73.9028 21.6219 12.2943 11.8723 11.3633 18.7272 8.1510 93.0088 12.9795 0.5808 20.5436 584.5551 11.8015 11.0822 3.0991 7.1735 4.7356 37.2583 21.8740 1.0186 131.8400 49.9660 86.6850 0.9547 1.5184 0.2023 3.0585 5.6717 8.6073 9.3197 73.8976 300.1181 10.5880 96.7274 15.8628 65.0075 93.2229 112.5144 50.1858 1.1083 13.6953 13.6100 5.0250 11.8598 25.6761 35.3626 25.3169 11.6270 5.1561 24.4529 25.1851 0.9561 0.2629 7.8267 2.3348 4.5255 4.4396 2.5849 0.4796 26.9736 55.0177 17 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.20 -0.17 -0.05 -0.05 -0.03 0.02 0.13 -0.08 -0.07 -0.02 -0.09 -0.10 -0.09 -0.01 0.14 0.03 0.04 0.22 -0.01 0.09 0.01 -0.13 0.16 0.16 -0.03 0.06 0.03 0.00 -0.02 0.02 0.05 -0.05 0.06 0.03 -0.02 0.07 -0.04 0.02 -0.01 0.10 -0.09 0.02 0.09 -0.06 -0.03 -0.09 0.04 0.13 -0.01 0.04 -0.04 -0.10 0.07 0.00 -0.10 0.05 -0.03 -0.11 0.10 0.01 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