Gaussian 09 GINC-KIMIK2066 CBGUSER 000051142 EM64L-G09RevD.01 16-May-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 286.2856999999998 1 1 AuxInfo=1/0/N:14,21,22,12,10,8,6,4,3,5,7,9,11,13,20,16,17,15,18,19,2,1/E:(2,3)(16,17)(19,20)/CRV:15.3,16.3,17.3,19.3,20.3/rA:58SNCCCCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11364.inp" -scrdir="/scratch/" chk=000051142.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051142 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 13 15 15 16 17 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 43 44 45 46 47 48 49 18 50 19 51 20 21 20 22 52 53 54 55 56 57 58 1.8168 1.8146 1.4784 1.34 1.34 1.5311 1.5332 1.097 1.0968 1.5323 1.097 1.0969 1.5311 1.0969 1.097 1.5304 1.0972 1.0971 1.5334 1.0969 1.0969 1.5305 1.0966 1.0966 1.5331 1.097 1.0968 1.5285 1.097 1.0968 1.5288 1.0965 1.0975 1.5202 1.0962 1.0962 1.0951 1.0954 1.0948 1.0944 1.0947 1.0958 1.095 1.3876 1.0837 1.3876 1.0837 1.3916 1.4888 1.3916 1.4884 1.0874 1.0945 1.0954 1.0953 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 13 15 15 16 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 1 11 11 43 12 12 12 45 45 46 1 1 1 2 2 48 2 2 18 2 2 19 16 16 20 17 17 20 18 18 19 18 18 18 53 53 54 19 19 19 56 56 57 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 15 16 17 17 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 11 43 44 43 44 44 45 46 47 46 47 47 2 48 49 48 49 49 18 50 50 19 51 51 20 21 21 20 22 22 19 52 52 53 54 55 54 55 55 56 57 58 57 58 58 99.3325 118.8262 118.8183 122.3555 113.2844 109.1938 109.1293 108.967 109.2616 106.8 113.3487 109.3056 109.0008 108.9526 109.2446 106.7793 113.3609 109.1283 109.0666 109.2064 109.0842 106.7843 113.5391 108.9455 108.9656 109.0695 109.3588 106.7386 113.1861 108.9742 109.3553 109.1786 109.1266 106.8219 111.1869 109.5654 109.4039 109.6735 109.7273 107.197 113.175 109.164 109.1852 108.9559 109.3153 106.8495 111.3524 109.4996 109.6407 109.4743 109.6476 107.1304 113.5128 108.2118 108.6651 109.9965 109.4087 106.8182 111.4906 109.8393 109.8861 109.2371 109.0649 107.2208 112.815 109.4315 107.2554 110.961 109.1785 106.9639 110.9937 110.2671 111.0108 108.0852 108.3032 108.0744 114.0031 109.8425 110.5267 107.6331 107.1899 107.3846 120.0831 117.1163 122.7998 120.0817 117.1115 122.8066 118.7928 120.5125 120.6947 118.7932 120.5325 120.6743 119.8937 120.0634 120.0428 110.1147 111.3351 110.9185 108.497 108.8184 107.0554 110.1227 111.3812 110.8786 108.4592 108.8349 107.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 15 15 15 13 13 13 16 16 16 17 17 17 15 15 17 17 15 15 16 16 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 2 2 50 50 2 2 51 51 16 16 21 21 16 16 16 20 20 20 17 17 22 22 17 17 17 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 11 43 44 2 48 49 1 48 49 1 48 49 18 50 18 50 19 51 19 51 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 20 21 20 21 20 22 20 22 19 52 19 52 53 54 55 53 54 55 18 52 18 52 56 57 58 56 57 58 -80.0032 44.0483 159.7413 176.6709 -62.4509 55.8622 90.0007 -32.1011 -147.3471 -90.0659 147.8323 32.5864 179.9374 -0.3657 0.0064 179.7033 -179.9384 0.2224 -0.0074 -179.8466 177.0773 55.3382 -61.0299 55.444 -66.295 177.3368 -60.9585 177.3024 60.9343 179.061 -58.9944 57.3178 -59.1787 62.7658 179.078 57.1708 179.1153 -64.5724 176.938 55.1812 -60.9192 -61.1258 177.1174 61.017 55.1814 -66.5754 177.3242 -179.5326 58.7872 -57.6449 58.5665 -63.1137 -179.5458 -57.7992 -179.4794 64.0885 179.5897 58.1938 -59.055 -58.7226 179.8815 62.6327 57.6653 -63.7306 179.0206 -176.5677 -55.0435 61.433 -55.0023 66.5219 -177.0015 61.4166 -177.0593 -60.5827 178.4189 57.2093 -60.0584 -60.2485 178.542 61.2742 57.2529 -63.9567 178.7756 179.8611 -57.745 57.8906 58.22 -179.3861 -63.7505 -58.2125 64.1815 179.817 -178.6372 60.1317 -57.5915 -57.4129 -178.644 63.6328 59.8441 -61.387 -179.1102 -179.7458 57.0487 -60.5999 58.8535 -64.352 177.9994 -58.1897 178.6047 60.9562 -60.1771 -179.9224 60.3348 61.404 -58.3413 -178.0841 178.2993 58.554 -61.1888 -0.0033 179.9879 -179.6824 0.3088 0.0053 -179.9257 179.835 -0.096 0.0014 179.9754 -179.9897 -0.0157 -96.2051 24.1773 143.2808 83.7859 -155.8317 -36.7282 -0.0024 -179.9764 179.9285 -0.0455 -97.4333 22.9371 142.0526 82.6369 -156.9926 -37.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 21736 NPrTT= 105680 LenC2= 13938 LenP2D= 41664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.11D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00076 0.00295 0.00307 0.00336 0.00339 0.00350 0.00356 0.00370 0.00383 0.00401 0.00474 0.00500 0.00552 0.00882 0.00920 0.01669 0.01722 0.01863 0.02164 0.02220 0.02229 0.02362 0.02395 0.02429 0.03449 0.03453 0.03459 0.03465 0.03467 0.03486 0.03540 0.03573 0.03626 0.04377 0.04698 0.04761 0.04799 0.04802 0.04805 0.04807 0.04812 0.04817 0.04847 0.04870 0.05056 0.05341 0.05547 0.05670 0.06333 0.07173 0.07202 0.07368 0.07424 0.07474 0.08287 0.08378 0.08402 0.08424 0.08434 0.08437 0.08457 0.08463 0.08469 0.08737 0.10940 0.11541 0.12192 0.12255 0.12267 0.12278 0.12287 0.12289 0.12296 0.12307 0.12353 0.12529 0.14008 0.14162 0.15930 0.15987 0.15995 0.16000 0.16002 0.16003 0.16015 0.16037 0.16057 0.16075 0.16171 0.16400 0.18262 0.21645 0.21869 0.21902 0.21909 0.21911 0.21913 0.21962 0.22003 0.22529 0.23103 0.23445 0.23510 0.23706 0.23834 0.23992 0.24799 0.25133 0.27291 0.28460 0.29113 0.29149 0.29194 0.29258 0.29326 0.29348 0.29402 0.29584 0.29831 0.30309 0.31132 0.32163 0.33601 0.33906 0.33966 0.33987 0.34004 0.34008 0.34015 0.34020 0.34021 0.34025 0.34026 0.34033 0.34035 0.34042 0.34050 0.34050 0.34070 0.34079 0.34101 0.34111 0.34149 0.34189 0.34195 0.34201 0.34212 0.34232 0.34253 0.34268 0.34279 0.34292 0.34307 0.34460 0.34658 0.35063 0.35224 0.35571 0.35668 0.36843 0.42919 0.44037 0.45338 0.47124 0.48861 0.56281 0.73547 RFO step: Lambda=-3.36241516D-08. 1 2 3 0.00179050 0.00000319 0.00000000 0.00000270 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 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.61454 3.56132 2.84218 2.59744 2.59615 2.92019 2.92048 2.09779 2.09793 2.92030 2.09783 2.09797 2.92031 2.09738 2.09771 2.92032 2.09806 2.09803 2.92271 2.09681 2.09755 2.92038 2.09806 2.09816 2.92836 2.09631 2.09722 2.92121 2.09818 2.09815 2.90020 2.09711 2.09140 2.91759 2.09617 2.09625 2.08927 2.08710 2.09085 2.08881 2.09089 2.08222 2.07716 2.65866 2.06304 2.66418 2.06370 2.68443 2.85573 2.67951 2.85642 2.07163 2.08757 2.08198 2.08804 2.08755 2.08208 2.08786 1.73887 2.07607 2.08862 2.11822 1.97666 1.90530 1.90655 1.90675 1.90978 1.85483 1.97615 1.90736 1.90918 1.90571 1.90694 1.85455 1.97339 1.90508 1.90738 1.90770 1.91096 1.85561 1.97799 1.90857 1.90676 1.90650 1.90581 1.85411 1.97261 1.90566 1.90716 1.90617 1.91172 1.85694 1.97752 1.90727 1.90825 1.90606 1.90655 1.85413 1.96194 1.90403 1.90838 1.90875 1.91890 1.85893 1.97784 1.90914 1.90816 1.90538 1.90531 1.85391 1.94889 1.90582 1.91158 1.92599 1.90779 1.86170 1.97163 1.90530 1.90538 1.91161 1.91171 1.85452 1.98657 1.87792 1.79291 1.96397 1.94626 1.88585 1.93749 1.94631 1.93783 1.88071 1.87797 1.88070 1.93144 1.89532 1.93759 1.90034 1.88099 1.91792 2.11142 2.02876 2.14275 2.11196 2.03689 2.13433 2.05116 2.10616 2.12585 2.04964 2.10413 2.12941 2.12378 2.07960 2.07979 1.93439 1.95660 1.93551 1.88201 1.86912 1.88285 1.93600 1.95710 1.93388 1.88272 1.86937 1.88138 -1.30630 0.88247 2.87013 -2.34181 -0.25688 1.85347 1.14207 -0.93984 -3.01951 -1.97438 2.22689 0.14722 -3.13688 -0.01892 -0.02087 3.09708 3.12390 -0.01465 0.00807 -3.13048 3.12936 1.00106 -1.02263 1.00086 -1.12744 3.13206 -1.02053 3.13435 1.11066 -3.13234 -1.00500 1.01767 -1.00466 1.12268 -3.13783 1.01936 -3.13649 -1.11382 -3.13580 1.01593 -1.00655 -1.00657 -3.13802 1.12268 1.01493 -1.11652 -3.13900 3.12154 0.99627 -1.02820 0.99566 -1.12960 3.12912 -1.03048 3.12744 1.10297 3.13424 1.00462 -1.01799 -1.01634 3.13723 1.11462 1.00446 -1.12516 3.13541 -3.12866 -1.00836 1.01825 -1.00368 1.11662 -3.13995 1.02363 -3.13926 -1.11265 -3.13979 1.01308 -1.01027 -1.00950 -3.13982 1.12002 1.01149 -1.11883 3.14101 3.11271 -1.03574 0.99700 0.99510 3.12984 -1.12060 -1.04017 1.09457 3.12731 3.13925 1.00794 -1.01244 -1.01151 3.14036 1.11998 1.00814 -1.12317 3.13964 -3.06979 1.07110 -1.05132 1.09027 -1.05202 3.10874 -0.95188 -3.09418 1.06658 -1.04478 3.14104 1.04346 1.08298 -1.01438 -3.11196 3.11046 1.01310 -1.08448 0.01790 -3.13007 -3.09847 0.03674 0.00667 -3.13223 -3.13814 0.00614 -0.00295 3.13186 -3.13809 -0.00328 -2.12535 -0.02149 2.08422 1.00959 3.11345 -1.06403 -0.00900 3.13937 3.12986 -0.00496 -2.12357 -0.01734 2.08570 1.02084 3.12707 -1.05307 -0.00006 0.00005 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 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0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00012 0.00008 0.00010 0.00009 0.00006 0.00008 0.00009 0.00005 0.00007 0.00029 0.00028 0.00029 0.00026 0.00025 0.00026 0.00029 0.00027 0.00029 -0.00030 -0.00030 -0.00027 -0.00029 -0.00028 -0.00025 -0.00030 -0.00030 -0.00027 0.00018 0.00018 0.00017 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 0.00043 0.00044 0.00041 0.00039 0.00041 0.00038 0.00039 0.00040 0.00037 0.00014 0.00015 0.00016 0.00013 0.00014 0.00015 0.00014 0.00015 0.00016 0.00022 0.00025 0.00024 0.00022 0.00026 0.00024 0.00022 0.00025 0.00024 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00049 0.00023 0.00040 0.00047 0.00021 0.00038 0.00051 0.00025 0.00041 -0.00007 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00008 -0.00009 -0.00009 -0.00004 -0.00035 0.00005 -0.00025 0.00000 -0.00018 -0.00004 -0.00022 0.00004 0.00003 0.00035 0.00033 0.00512 0.00496 0.00516 0.00480 0.00464 0.00484 -0.00002 -0.00001 0.00016 0.00017 0.00416 0.00405 0.00417 0.00398 0.00387 0.00398 3.61423 3.56149 2.84214 2.59749 2.59613 2.92020 2.92049 2.09779 2.09793 2.92030 2.09783 2.09797 2.92032 2.09738 2.09771 2.92033 2.09806 2.09803 2.92272 2.09681 2.09755 2.92037 2.09806 2.09816 2.92831 2.09630 2.09723 2.92121 2.09818 2.09815 2.90025 2.09713 2.09140 2.91759 2.09617 2.09625 2.08925 2.08714 2.09085 2.08882 2.09089 2.08222 2.07715 2.65864 2.06303 2.66418 2.06370 2.68445 2.85572 2.67949 2.85641 2.07163 2.08763 2.08197 2.08799 2.08758 2.08208 2.08783 1.73903 2.07609 2.08861 2.11820 1.97669 1.90526 1.90656 1.90675 1.90977 1.85483 1.97612 1.90735 1.90920 1.90573 1.90693 1.85456 1.97336 1.90510 1.90738 1.90768 1.91099 1.85562 1.97801 1.90855 1.90677 1.90651 1.90579 1.85411 1.97264 1.90561 1.90717 1.90618 1.91172 1.85694 1.97750 1.90726 1.90827 1.90608 1.90654 1.85414 1.96191 1.90402 1.90838 1.90878 1.91893 1.85891 1.97785 1.90913 1.90817 1.90537 1.90531 1.85391 1.94893 1.90581 1.91159 1.92601 1.90775 1.86168 1.97162 1.90529 1.90539 1.91161 1.91171 1.85453 1.98664 1.87813 1.79286 1.96387 1.94614 1.88584 1.93749 1.94631 1.93782 1.88071 1.87796 1.88070 1.93153 1.89525 1.93744 1.90041 1.88097 1.91802 2.11140 2.02870 2.14282 2.11199 2.03691 2.13428 2.05118 2.10618 2.12580 2.04963 2.10416 2.12940 2.12377 2.07959 2.07980 1.93427 1.95663 1.93559 1.88194 1.86911 1.88294 1.93592 1.95712 1.93395 1.88267 1.86937 1.88142 -1.30642 0.88243 2.87015 -2.34044 -0.25541 1.85492 1.14078 -0.94114 -3.02094 -1.97583 2.22544 0.14563 -3.13702 -0.01915 -0.02085 3.09702 3.12406 -0.01445 0.00807 -3.13044 3.12933 1.00103 -1.02267 1.00084 -1.12746 3.13202 -1.02055 3.13434 1.11064 -3.13223 -1.00492 1.01777 -1.00457 1.12274 -3.13776 1.01944 -3.13644 -1.11375 -3.13551 1.01621 -1.00626 -1.00631 -3.13777 1.12294 1.01522 -1.11625 -3.13872 3.12123 0.99597 -1.02847 0.99538 -1.12989 3.12887 -1.03078 3.12714 1.10271 3.13442 1.00480 -1.01781 -1.01616 3.13741 1.11479 1.00463 -1.12499 3.13558 -3.12824 -1.00792 1.01866 -1.00329 1.11703 -3.13958 1.02401 -3.13885 -1.11227 -3.13964 1.01323 -1.01011 -1.00937 -3.13968 1.12017 1.01163 -1.11868 3.14117 3.11292 -1.03549 0.99724 0.99532 3.13010 -1.12036 -1.03995 1.09482 3.12755 3.13923 1.00793 -1.01245 -1.01155 3.14034 1.11996 1.00810 -1.12319 3.13960 -3.06930 1.07133 -1.05092 1.09075 -1.05181 3.10912 -0.95138 -3.09394 1.06700 -1.04485 3.14097 1.04338 1.08289 -1.01448 -3.11206 3.11038 1.01301 -1.08457 0.01786 -3.13041 -3.09842 0.03649 0.00667 -3.13241 -3.13818 0.00593 -0.00292 3.13189 -3.13775 -0.00294 -2.12023 -0.01653 2.08938 1.01439 3.11809 -1.05918 -0.00902 3.13936 3.13002 -0.00479 -2.11941 -0.01329 2.08987 1.02482 3.13094 -1.04909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.009810 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.191184e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 13 15 15 16 17 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 43 44 45 46 47 48 49 18 50 19 51 20 21 20 22 52 53 54 55 56 57 58 1.9127 1.8846 1.504 1.3745 1.3738 1.5453 1.5455 1.1101 1.1102 1.5454 1.1101 1.1102 1.5454 1.1099 1.1101 1.5454 1.1102 1.1102 1.5466 1.1096 1.11 1.5454 1.1102 1.1103 1.5496 1.1093 1.1098 1.5458 1.1103 1.1103 1.5347 1.1097 1.1067 1.5439 1.1092 1.1093 1.1056 1.1044 1.1064 1.1054 1.1064 1.1019 1.0992 1.4069 1.0917 1.4098 1.0921 1.4205 1.5112 1.4179 1.5116 1.0963 1.1047 1.1017 1.1049 1.1047 1.1018 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 13 15 15 16 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 1 1 1 11 11 43 12 12 12 45 45 46 1 1 1 2 2 48 2 2 18 2 2 19 16 16 20 17 17 20 18 18 19 18 18 18 53 53 54 19 19 19 56 56 57 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 15 16 17 17 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 11 43 44 43 44 44 45 46 47 46 47 47 2 48 49 48 49 49 18 50 50 19 51 51 20 21 21 20 22 22 19 52 52 53 54 55 54 55 55 56 57 58 57 58 58 99.6298 118.9501 119.669 121.3648 113.2545 109.1656 109.2371 109.2488 109.4225 106.2741 113.2253 109.2839 109.388 109.1891 109.2593 106.2579 113.0669 109.1532 109.2849 109.3032 109.4899 106.3186 113.3305 109.353 109.2495 109.2344 109.195 106.2329 113.022 109.1863 109.272 109.2154 109.5335 106.3951 113.3034 109.2785 109.3346 109.2094 109.2373 106.234 112.411 109.0927 109.3419 109.3632 109.9451 106.5089 113.3217 109.3859 109.3298 109.17 109.1661 106.2213 111.6633 109.1956 109.5253 110.3511 109.3082 106.6674 112.9659 109.1654 109.1703 109.5274 109.5329 106.2563 113.8221 107.5967 102.7264 112.5273 111.5123 108.0514 111.0099 111.5152 111.0296 107.7567 107.5996 107.7559 110.6631 108.5941 111.0157 108.8816 107.773 109.8887 120.9756 116.2392 122.7706 121.0064 116.7055 122.2879 117.5229 120.6738 121.8022 117.4358 120.558 122.006 121.6835 119.1522 119.1632 110.8322 112.1049 110.8966 107.8315 107.0927 107.8792 110.9249 112.1336 110.8032 107.8718 107.107 107.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 15 15 15 13 13 13 16 16 16 17 17 17 15 15 17 17 15 15 16 16 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 2 2 50 50 2 2 51 51 16 16 21 21 16 16 16 20 20 20 17 17 22 22 17 17 17 20 20 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 11 43 44 2 48 49 1 48 49 1 48 49 18 50 18 50 19 51 19 51 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 1 43 44 1 43 44 1 43 44 45 46 47 45 46 47 45 46 47 20 21 20 21 20 22 20 22 19 52 19 52 53 54 55 53 54 55 18 52 18 52 56 57 58 56 57 -74.8457 50.5619 164.4465 -134.176 -14.718 106.196 65.4356 -53.8491 -173.0053 -113.1237 127.5916 8.4353 -179.7298 -1.0843 -1.1958 177.4497 178.9862 -0.8394 0.4625 -179.363 179.2991 57.3562 -58.5922 57.3453 -64.5976 179.454 -58.4723 179.5848 63.6363 -179.47 -57.5823 58.3082 -57.5627 64.325 -179.7845 58.4048 -179.7075 -63.817 -179.6683 58.2085 -57.6712 -57.6724 -179.7956 64.3247 58.1512 -63.9719 -179.8516 178.8508 57.0819 -58.9114 57.0474 -64.7215 179.2851 -59.042 179.189 63.1957 179.5787 57.5605 -58.3264 -58.2321 179.7498 63.8628 57.5511 -64.467 179.646 -179.2593 -57.7749 58.3414 -57.5068 63.9776 -179.9061 58.6495 -179.8661 -63.7499 -179.8966 58.045 -57.8843 -57.8399 -179.8983 64.1725 57.9543 -64.1041 179.9666 178.345 -59.3436 57.1239 57.0152 179.3265 -64.2059 -59.5972 62.7142 179.1818 179.8659 57.7508 -58.0084 -57.9554 179.9295 64.1703 57.7623 -64.3528 179.8879 -175.886 61.3695 -60.2362 62.468 -60.2765 178.1178 -54.539 -177.2835 61.1108 -59.8616 179.9683 59.7859 62.0502 -58.1199 -178.3023 178.2163 58.0463 -62.1361 1.0258 -179.3395 -177.5294 2.1053 0.3821 -179.4636 -179.8022 0.352 -0.1692 179.4426 -179.7995 -0.1877 -121.7737 -1.2313 119.417 57.8451 178.3876 -60.9642 -0.5159 179.8724 179.3275 -0.2843 -121.6716 -0.9934 119.5018 58.4898 179.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2856999999998 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-0.00023 -0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00136 0.01613 -0.02118 0.01289 0.01962 -0.05193 0.02436 -0.06107 -0.00046 0.01147 -0.02634 -0.03649 -0.07816 0.02410 -0.01410 0.01924 0.01161 -0.01124 0.00143 0.01281 -0.00893 -0.03241 0.00423 -0.02233 -0.00205 -0.00197 0.06838 -0.01307 -0.04200 -0.06162 -0.09668 0.04811 0.06069 0.13604 0.06997 -0.12003 0.01912 0.03922 -0.09262 -0.01354 0.02849 -0.01036 -0.02949 0.05315 -0.01928 -0.00569 -0.05508 0.01482 -0.00282 -0.00125 -0.00125 -0.00037 -0.00016 -0.00017 0.00015 0.00032 0.00001 0.00025 -0.00145 0.00003 0.00422 -0.00001 0.00067 -0.01456 0.04630 -0.00026 -0.03679 0.03029 -0.00811 -0.00251 0.02550 0.03761 -0.01622 0.01690 0.01410 0.04842 -0.01751 0.02588 -0.03977 0.07999 -0.01170 0.07069 0.03144 -0.04279 -0.03572 0.02254 -0.00636 -0.00458 0.00067 -0.03396 0.02228 -0.02251 0.02762 -0.04050 0.01528 -0.00815 0.00261 -0.00613 -0.01155 0.00912 -0.01168 0.01250 -0.01608 0.00192 -0.00171 0.03338 0.01759 -0.02300 0.02633 0.00176 0.00038 -0.00100 0.00856 0.00761 0.00090 0.00847 -0.02368 0.01830 0.00880 -0.00934 0.00567 0.02168 -0.01356 0.06541 0.02783 -0.03426 -0.01972 -0.03304 0.01935 0.00108 0.01185 0.00073 0.00298 -0.01233 -0.00046 -0.05518 0.00170 -0.01527 0.00973 0.00370 -0.02877 0.02215 -0.03231 0.03590 0.00903 0.00968 -0.00380 -0.00596 -0.00867 0.00782 0.01212 0.05947 -0.01750 0.00042 -0.01881 -0.02968 -0.04649 -0.00370 0.00045 -0.05235 0.01551 0.01379 -0.00078 -0.00230 -0.01686 0.00875 0.04882 0.01097 0.00389 0.02631 0.10640 -0.01327 -0.04686 -0.00413 0.02176 -0.00883 -0.01311 0.02068 0.02407 0.04307 -0.00759 0.00645 0.02818 0.03653 0.03591 -0.02244 -0.05021 -0.05871 -0.01268 0.02389 0.03932 0.07229 -0.20662 -0.10015 0.16875 -0.02210 0.03476 0.13612 0.02863 0.09308 -0.01102 -0.16805 -0.11372 0.02487 -0.03723 -0.11871 0.00485 0.04665 -0.54163 -0.34214 -0.16661 0.31920 0.21708 -0.16022 0.74211 -0.22364 0.17915 0.35496 -0.07482 -0.02910 0.22244 0.17207 0.12953 0.02094 0.07151 0.03159 0.06928 0.12619 -0.04495 0.36053 0.05075 0.02512 -0.02590 -0.01499 -0.38773 0.32569 -0.00765 0.20449 0.39652 0.18108 0.05278 -0.00794 -0.00610 0.02449 -0.11230 -0.00473 0.00285 -0.00121 -0.00225 0.00319 -0.00456 0.00331 0.01453 -0.00292 -0.00011 0.00013 0.00491 -0.00066 -0.00563 0.00655 -0.00077 0.00024 0.00439 -0.00009 -0.00020 0.00017 -0.00019 0.00000 -0.00006 0.00003 0.00000 0.00001 0.00109 0.00058 0.00002 0.00025 0.00003 0.00063 0.00040 -0.00066 0.00055 0.00023 0.00009 0.00326 0.00030 -0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00036 -0.00014 -0.00006 0.00016 -0.00856 -0.00846 0.00293 -0.00083 0.00338 -0.00235 0.00502 -0.00956 -0.00155 0.00375 -0.00713 -0.00807 -0.02099 0.00376 -0.00024 -0.00221 -0.00092 0.00268 -0.00006 0.01453 -0.00594 -0.01954 0.00199 -0.00419 -0.00136 -0.00106 0.03912 -0.00954 -0.02477 -0.03565 -0.05431 0.02304 0.03395 0.08910 0.04170 -0.08977 0.01302 0.03143 -0.06275 -0.00977 0.01336 -0.00378 -0.01436 0.02977 -0.01052 -0.00256 -0.05294 0.01738 -0.00185 0.00026 -0.00148 0.00066 0.00020 -0.00093 -0.00025 0.00054 0.00034 0.00039 -0.00142 0.00013 0.00438 0.00003 0.00053 -0.06988 0.04616 -0.04563 -0.08275 0.13160 -0.23769 -0.03976 0.34775 0.59554 -0.34358 -0.16608 0.37421 -0.02825 -0.15863 0.21446 -0.40201 0.96608 -0.17094 0.97343 0.45720 -0.37793 -0.42253 0.30572 -0.09563 -0.03832 0.03131 -0.44604 0.28114 -0.27127 0.38091 -0.56505 0.29189 0.05531 0.08923 -0.07698 -0.25933 0.00174 0.02524 -0.00151 0.22000 0.60972 -0.35389 0.34895 0.22017 -0.37750 0.28604 -0.17807 0.07271 -0.05594 0.14253 -0.02045 0.00183 0.28807 -0.32891 -0.01690 -0.16820 -0.07220 -0.04825 0.13440 -0.07828 0.65675 0.26635 -0.29307 -0.13382 -0.29499 0.16071 0.04207 0.11696 -0.00156 0.07212 -0.03369 -0.15030 -0.24687 -0.06245 0.02141 0.21888 0.14102 0.17153 0.03612 -0.00870 0.35927 -0.14711 0.19858 -0.04548 0.22242 -0.08996 0.11053 0.08569 0.28318 -0.11613 0.09868 -0.00965 -0.20010 -0.54906 -0.05133 0.02973 -0.66318 0.07860 0.17296 -0.05304 -0.01561 -0.33835 0.11012 0.42015 0.06586 0.05514 0.03910 0.02458 0.21080 -0.43756 -0.24125 0.08478 -0.01666 -0.05888 0.10994 0.09524 0.18430 0.03979 0.03636 0.11471 0.10711 0.09734 -0.04021 -0.13185 -0.20167 0.00569 -0.29821 -0.10037 -0.36516 0.83022 0.55960 -1.02628 0.04400 0.22547 -0.09875 -0.26627 -0.12316 0.07243 0.16772 -0.05234 -0.08787 0.11300 0.24839 -0.02701 -0.09922 1.03687 0.65362 0.30442 -0.56209 -0.37908 0.27176 -1.45494 0.51941 -0.43139 -0.88152 0.19277 0.05382 0.10111 -0.02617 -0.04021 -0.01500 -0.05871 -0.06690 -0.03417 -0.06965 0.00578 -0.32294 -0.05554 -0.02757 0.02538 0.02449 0.43985 -0.34329 -0.01420 -0.25098 -0.46706 -0.21727 -0.04828 0.02481 0.01602 -0.02715 0.19542 0.00318 -0.00135 0.00035 0.00783 -0.01780 0.01393 -0.02597 -0.04263 0.00442 -0.00821 0.00232 -0.02361 0.00573 0.06893 -0.09865 0.01064 -0.00339 -0.07170 -0.00011 0.00059 0.00249 -0.02969 0.00107 0.00030 -0.00017 -0.00005 -0.00006 -0.01285 -0.00516 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -24.2478 1.4107 1.8880 24.3621 37.7732 -125.3311 -140.5435 -19.8667 -13.1176 -4.8814 113.8070 -49.2973 -64.5097 -19.8667 -13.1176 -4.8814 -1333.6623 60.3722 20.5714 -128.1701 128.3817 89.4264 -28.8437 8.1682 -1.3726 45.1661 -24835.1854 -1745.8379 -509.0161 -1262.1870 -692.8664 -467.0786 -24.2089 -103.2684 -26.1763 -5652.1223 -5830.5759 -372.8639 -211.7135 -0.8181 -60.9399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2856999999998 AuxInfo=1/0/N:14,21,22,12,10,8,6,4,3,5,7,9,11,13,20,16,17,15,18,19,2,1/E:(2,3)(16,17)(19,20)/CRV:15.3,16.3,17.3,19.3,20.3/rA:58SNCCCCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322980 0.0358437 0.0354605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 21736 NPrTT= 105680 LenC2= 13680 LenP2D= 40929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.15D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 257 259 260 260 260 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1234.48882020994 -1234.29157433566 0.197245874272 -1234.89565860504 -0.604084269376 -1235.02880466786 -0.133146062820 -1235.04134625488 -0.012541587020 -1235.05517130736 -0.013825052479 -1235.05578667456 -0.000615367201 -1235.05591829347 -0.000131618910 -1235.05619202913 -0.000273735663 -1235.05619390695 -0.000001877824 -1235.05619427491 -0.000000367957 -1235.05619498099 -0.000000706073 -1235.05619515214 -0.000000171159 -1235.05619515318 -0.000000001035 -1235.05619515328 -0.000000000097 -1235.05619515326 0.000000000019 -1235.05619515 16 1.230852722964e+03 -6.316475100272e+03 2.126098297772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 402653184 MDV= 402467859 LenX= 402467859 LenY= 402377418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.53983265e+00 5.54999889e-01 7.42781410e-01 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027721559 -0.007714049 -0.036160707 0.026821978 -0.016386983 -0.000185371 -0.000828953 -0.002870154 -0.000152318 -0.000585784 0.001885155 -0.001090854 -0.000256402 0.002083320 0.000550159 -0.003783285 -0.004717852 0.001993118 -0.001198281 -0.001824216 -0.000512766 -0.005227835 0.006815022 -0.004641291 -0.001222133 -0.001669598 0.000139074 0.001074906 -0.009807585 0.005200395 0.003345971 0.002266686 -0.000606854 -0.000243816 0.004860229 -0.002497479 0.025148749 -0.002224101 0.007248244 0.006679989 -0.000224538 0.001104123 0.006233458 0.009690714 0.026993304 -0.011012358 -0.015437430 0.006489880 0.007747935 0.016153979 -0.009021874 -0.015301945 -0.008538968 0.006994206 0.000469378 0.016257838 -0.009154752 -0.006164962 0.003313635 -0.000535323 -0.002273046 -0.004090548 0.007082259 0.003673616 0.003975076 -0.006534919 0.000086909 0.003441675 -0.007718614 -0.001841109 0.007298629 0.003919317 0.001595846 -0.007360604 -0.003432466 0.000501385 -0.002994687 0.007826450 0.001909866 -0.006802376 -0.003841542 0.000516377 -0.003538672 0.007657227 -0.001475011 0.007486417 0.003294972 0.000397851 0.002656782 -0.007655468 -0.000215199 0.003253254 -0.007629447 -0.001451160 0.007360336 0.004002438 0.002306110 -0.007126219 -0.003003031 0.000550472 -0.002267226 0.007675650 0.002494621 -0.006888146 -0.003391821 0.000879154 -0.003289778 0.007928629 -0.001759961 0.007061584 0.003047913 0.000274022 0.002221451 -0.007523921 -0.002217504 0.008178778 0.003662913 -0.001284779 0.002055265 -0.005824512 0.000782001 -0.007450012 -0.002726046 -0.001452323 -0.003137929 0.007319352 -0.000876632 -0.003159432 0.006786512 -0.003877899 -0.005121519 -0.003824340 0.001131900 0.002491358 -0.006737255 0.008003649 0.000291241 0.001472559 -0.000984502 0.006669671 0.002859194 -0.000805170 -0.003014589 0.004550680 0.004149978 0.003630903 0.000740761 -0.000211030 -0.005043290 0.001815259 0.004227077 0.002358144 -0.002220918 -0.004341150 0.002403883 -0.000322197 -0.005519340 -0.003425106 -0.003798223 -0.000801637 -0.005343671 0.001820272 -0.004837000 0.002450106 0.000097523 -0.000889026 0.006952800 0.003110919 0.004200320 0.003257431 -0.001546558 -0.004542723 0.002647920 -0.001092436 0.036160707 0.007097341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.07479973828 -1235.07481544057 -0.000015702283 -1235.07481530084 0.000000139729 -1235.07481554915 -0.000000248307 -1235.07481555544 -0.000000006292 -1235.07481556038 -0.000000004945 -1235.07481556043 -0.000000000050 -1235.07481556044 -0.000000000006 -1235.07481556 8 1.229360308145e+03 -6.256539717473e+03 2.097251786772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292266 IEndB= 292266 NGot= 402653184 MDV= 402467859 LenX= 402467859 LenY= 402377418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.211815 -14.261310 -10.121965 -10.119388 -10.116589 -10.096291 -10.095874 -10.083619 -10.042698 -10.032496 -10.032079 -9.997764 -9.978531 -9.962587 -9.950156 -9.941180 -9.933925 -9.928359 -9.923705 -9.920038 -9.919823 -9.909302 -7.812363 -5.836397 -5.830681 -5.820990 -1.095604 -0.932869 -0.895816 -0.865352 -0.824088 -0.812627 -0.790947 -0.781106 -0.769969 -0.753924 -0.735668 -0.719591 -0.707360 -0.699144 -0.671984 -0.645890 -0.638164 -0.631119 -0.617524 -0.597540 -0.592236 -0.571980 -0.570225 -0.555852 -0.554270 -0.544177 -0.541655 -0.540156 -0.527856 -0.511113 -0.510121 -0.501605 -0.490461 -0.488574 -0.479423 -0.472456 -0.469378 -0.467450 -0.464034 -0.448983 -0.439885 -0.425901 -0.421395 -0.417362 -0.409162 -0.405077 -0.401110 -0.398988 -0.388403 -0.382963 -0.382094 -0.366028 -0.363071 -0.347407 -0.345119 -0.343255 -0.329521 -0.328653 -0.323303 -0.316470 -0.314080 -0.306732 -0.297275 -0.254764 -0.210838 -0.130450 -0.118951 -0.097010 -0.087684 -0.055740 -0.041436 -0.039432 -0.023169 -0.018056 -0.011242 -0.002553 0.007582 0.012434 0.018864 0.021874 0.028220 0.032846 0.037267 0.040390 0.043459 0.044753 0.049465 0.053482 0.055677 0.059755 0.067818 0.072020 0.074964 0.079850 0.084102 0.086463 0.088712 0.091739 0.093129 0.098839 0.102585 0.108144 0.110562 0.112991 0.116300 0.121143 0.123043 0.123814 0.125755 0.127749 0.130864 0.135580 0.137966 0.144615 0.145938 0.148022 0.150099 0.153794 0.158008 0.158645 0.161636 0.172472 0.174996 0.176783 0.180305 0.181718 0.185660 0.190215 0.196990 0.204407 0.206062 0.212345 0.217367 0.219150 0.222919 0.226426 0.229103 0.235523 0.240753 0.244201 0.247324 0.250911 0.253500 0.256946 0.260621 0.264984 0.266078 0.272536 0.276744 0.289372 0.294884 0.299101 0.302296 0.303809 0.310849 0.312434 0.331931 0.335274 0.339096 0.342012 0.347827 0.361518 0.374178 0.379740 0.395878 0.406834 0.414086 0.417362 0.426600 0.433344 0.440773 0.446844 0.455735 0.461371 0.462254 0.467761 0.477031 0.481683 0.485366 0.496443 0.506107 0.508478 0.520386 0.541340 0.572386 0.581996 0.619562 0.647268 0.690467 0.703208 0.723824 0.754232 0.763985 0.774104 0.785108 0.793899 0.811810 0.820751 0.829917 0.836933 0.843929 0.848347 0.867315 0.879966 0.885873 0.903537 0.907359 0.910458 0.915895 0.934406 0.940756 0.943156 0.944447 0.945290 0.949987 0.963152 0.975718 0.977183 0.980933 0.997465 1.031680 1.045246 1.050843 1.053193 1.062661 1.063887 1.072669 1.083030 1.091857 1.092657 1.111414 1.120382 1.126384 1.128654 1.133564 1.137232 1.146021 1.155037 1.160940 1.174615 1.181992 1.219165 1.276097 1.284933 1.317643 1.352260 1.427842 1.509936 5.019864 5.036351 5.129079 7.311577 22.154137 22.337925 22.368706 22.401867 22.446902 22.458652 22.468247 22.490717 22.493291 22.513389 22.523719 22.545754 22.566564 22.574569 22.585123 22.602058 22.618613 22.633268 22.644083 22.651259 31.277091 191.555277 121.096172 22.045425 15.954121 15.953976 15.957517 15.955484 15.955427 15.953559 15.957355 15.955461 15.955448 15.957736 15.958064 15.958080 15.958050 15.958077 15.958085 15.958114 15.958143 15.958584 15.958622 15.957690 18.393342 17.452856 17.461292 17.474007 1.919673 1.566413 1.636786 1.718530 1.427226 1.542232 1.442027 1.434484 1.459373 1.477373 1.467829 1.499625 1.543608 1.588658 1.536046 1.347602 1.317948 1.362986 1.354023 1.389268 1.353365 1.351556 1.301186 1.209191 1.257839 1.221282 1.294493 1.132864 0.996105 1.121395 0.959332 1.189901 1.314627 1.057951 1.201343 1.253451 1.191934 1.265282 0.944375 0.996758 1.232130 0.995593 1.143054 1.301269 1.294456 1.119490 1.213447 1.231723 1.216063 1.255321 1.177637 1.165952 1.048938 1.282175 1.061687 1.364251 1.055586 1.193233 1.853837 1.046882 1.176723 1.020314 1.523767 1.651976 1.520116 1.921171 2.087544 1.756701 1.591297 1.466799 1.449429 1.204681 1.219297 1.258796 1.148901 1.501410 1.328749 1.172024 1.131958 1.159959 1.222663 1.067519 1.030367 0.932217 0.993324 0.971048 1.183467 1.060566 1.262879 1.000779 1.163901 1.090013 0.972880 1.243488 1.165635 1.378098 1.278389 1.234132 1.071844 1.411729 1.365540 1.324999 1.250882 1.025876 1.501531 1.406078 1.278050 1.301867 1.275659 1.225419 1.197625 1.236110 1.261345 1.193333 1.108141 1.347498 1.016913 1.203832 1.189806 1.236915 1.260682 1.350367 1.423859 1.947560 1.364582 1.514345 1.419439 1.445137 1.463361 1.619038 1.660161 1.525627 1.643590 1.476062 1.394936 1.714062 1.806032 1.519039 2.109577 1.653770 1.275725 1.269893 1.476337 1.319776 2.057576 1.523660 1.545771 1.291867 1.568363 2.097384 1.556740 1.643707 1.725528 1.530850 1.714521 2.097763 2.231657 1.595950 1.723421 1.521147 1.729270 2.258279 1.773128 2.226618 1.740338 2.379903 2.305830 3.152439 2.405895 2.261658 1.883082 2.309506 2.195252 2.224007 2.747338 2.642353 2.478793 2.280527 1.409398 2.084905 1.267777 2.157252 2.009375 1.969413 1.990632 2.204649 2.339174 2.184975 2.531714 2.524836 2.793726 1.963059 3.003263 3.109350 3.065710 2.900246 3.059115 2.967906 2.971500 2.922003 3.080200 2.977537 2.875457 3.117752 3.087517 2.610562 2.987318 2.951456 2.888318 2.740541 3.093155 3.091306 2.663392 2.533435 2.494863 2.759412 3.060653 2.950284 2.750953 2.496363 2.578761 2.579881 2.671117 2.605704 2.665455 2.683735 2.645364 2.553659 2.611952 2.599134 2.598722 2.603257 2.713982 2.547961 2.650284 2.615358 2.742498 2.709093 2.644058 2.645625 2.725136 2.707154 2.806794 2.806711 3.639372 2.751953 2.785274 2.828170 13.886205 13.841829 13.864981 29.739257 57.406822 57.410753 57.396887 57.412132 57.403625 57.411765 57.408340 57.395748 57.410202 57.392021 57.406343 57.406827 57.399673 57.386022 57.393087 57.390120 57.383696 57.377390 57.375679 57.371333 80.071648 495.225622 1.229360308145D+03 PT11360.100S 2017-05-16T06:06:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74104 1.22736 0.97749 1.00801 1.07939 0.84270 1.79662 1.80382 1.79630 0.21095 0.20987 0.21142 0.67961 0.77226 0.67255 0.49732 0.66818 0.49368 1.15923 0.83093 0.85086 0.62553 1.02430 1.03238 1.04207 0.04626 0.06071 0.31305 1.17427 0.81419 0.72494 0.60536 0.87012 0.88382 0.91914 0.05667 0.14309 0.20530 1.17426 0.81419 0.72486 0.60532 0.86469 0.89201 0.91693 0.05187 0.15010 0.20553 1.17426 0.81419 0.72499 0.60700 0.86134 0.89233 0.92028 0.04821 0.14816 0.20444 1.17427 0.81419 0.72501 0.60386 0.87083 0.88664 0.91524 0.05382 0.14811 0.20089 1.17427 0.81419 0.72520 0.60719 0.86914 0.88149 0.92229 0.05856 0.13757 0.20119 1.17426 0.81420 0.72539 0.60310 0.86808 0.89157 0.91452 0.05435 0.14535 0.20060 1.17426 0.81420 0.72488 0.61131 0.85447 0.89933 0.92058 0.04013 0.14984 0.18641 1.17427 0.81421 0.72642 0.59665 0.87173 0.88691 0.91378 0.04632 0.14180 0.18983 1.17427 0.81419 0.72600 0.58733 0.86198 0.87740 0.93195 0.03680 0.11467 0.19732 1.17426 0.81426 0.72598 0.58919 0.86678 0.89246 0.91646 0.06309 0.13425 0.19455 1.17427 0.81414 0.71804 0.80928 0.80221 0.92782 0.95032 0.08163 0.18993 0.28464 1.17422 0.81433 0.72658 0.66971 0.90406 0.89770 0.92171 0.18736 0.17816 0.22668 1.17425 0.81418 0.72382 0.83006 0.79939 0.93415 0.93507 0.10525 0.21921 0.16490 1.17431 0.81399 0.76632 0.50018 0.87182 0.94410 0.80721 0.06459 0.18022 0.18231 1.17431 0.81399 0.76622 0.50097 1.00058 0.82732 0.79523 0.14574 0.10294 0.17786 1.17438 0.81392 0.76667 0.35137 0.92871 0.90885 0.76655 -0.13198 -0.14810 0.13432 1.17438 0.81393 0.76675 0.35081 0.91787 0.91921 0.76731 -0.20426 -0.07602 0.13560 1.17438 0.81386 0.76225 0.56584 0.96079 0.91160 0.75331 0.19017 0.09598 0.16429 1.17411 0.81432 0.72415 0.73913 0.88784 0.93885 0.94226 0.14586 0.19632 0.21059 1.17411 0.81432 0.72410 0.73905 0.96143 0.87199 0.93573 0.22456 0.12742 0.20178 0.51911 0.27922 0.51941 0.28102 0.51912 0.27850 0.51930 0.28011 0.51866 0.27513 0.51896 0.28002 0.51943 0.28390 0.51930 0.27950 0.51839 0.27807 0.51920 0.28283 0.51913 0.27973 0.51915 0.28217 0.51739 0.27257 0.51828 0.28105 0.51900 0.28800 0.51898 0.28362 0.52105 0.28204 0.51511 0.24614 0.51948 0.27761 0.51957 0.27921 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74109 1.22728 0.97864 1.00737 1.08391 0.86841 1.79820 1.79518 1.80062 0.21096 0.21165 0.21107 0.69546 0.65564 0.72150 0.60453 0.49642 0.65241 1.15932 0.83091 0.84931 0.66350 1.00767 1.02191 1.02542 0.07567 0.13464 0.25381 1.17431 0.81421 0.72338 0.62103 0.85937 0.88766 0.90477 0.05345 0.15991 0.18788 1.17431 0.81421 0.72344 0.62040 0.85911 0.89078 0.90186 0.05278 0.16307 0.18578 1.17431 0.81421 0.72346 0.62199 0.85770 0.89255 0.90225 0.05274 0.16253 0.18399 1.17431 0.81421 0.72350 0.61960 0.85990 0.88812 0.90331 0.05218 0.16144 0.18544 1.17431 0.81421 0.72372 0.62326 0.85619 0.88632 0.90901 0.05308 0.15450 0.18907 1.17431 0.81422 0.72379 0.61876 0.85984 0.89002 0.90163 0.04977 0.16002 0.18105 1.17431 0.81422 0.72367 0.62779 0.85006 0.89753 0.90387 0.04749 0.16034 0.17114 1.17432 0.81423 0.72482 0.61250 0.85942 0.88793 0.90214 0.04267 0.15734 0.17789 1.17431 0.81421 0.72578 0.60491 0.84562 0.88407 0.92537 0.00744 0.12738 0.18775 1.17431 0.81428 0.72439 0.60774 0.85380 0.89141 0.90397 0.05142 0.15554 0.17967 1.17441 0.81410 0.72190 0.80832 0.79227 0.92016 0.90055 0.11751 0.23138 0.24172 1.17426 0.81436 0.72485 0.68494 0.88550 0.90052 0.91363 0.17051 0.20067 0.22463 1.17437 0.81420 0.72446 0.83049 0.73524 0.93609 0.94593 0.06660 0.20749 0.21246 1.17439 0.81402 0.76735 0.51894 0.95604 0.84153 0.78849 0.08209 0.16493 0.15827 1.17439 0.81403 0.76733 0.51162 0.91433 0.84212 0.82967 0.10049 0.16764 0.18315 1.17444 0.81397 0.76507 0.38814 0.89800 0.87150 0.80189 -0.16579 -0.05370 0.08291 1.17444 0.81398 0.76479 0.38794 0.90107 0.87116 0.79889 -0.14204 -0.05258 0.05697 1.17443 0.81391 0.76056 0.59479 0.95760 0.85150 0.78653 0.22298 0.05350 0.13821 1.17415 0.81434 0.72238 0.75250 0.94373 0.89205 0.91166 0.22169 0.15930 0.18132 1.17415 0.81434 0.72238 0.75270 0.91896 0.89475 0.93368 0.19405 0.16299 0.20415 0.51360 0.28914 0.51380 0.29080 0.51365 0.29046 0.51377 0.29115 0.51340 0.28738 0.51366 0.28927 0.51375 0.29324 0.51364 0.29266 0.51313 0.28407 0.51361 0.29042 0.51354 0.29548 0.51360 0.29594 0.51232 0.28201 0.51294 0.28962 0.51351 0.29843 0.51346 0.29790 0.51420 0.28375 0.51045 0.25343 0.51409 0.29030 0.51412 0.29089 0.51017 0.23723 0.50693 0.20247 0.51083 0.27901 0.51114 0.26987 0.51087 0.27955 0.50439 0.19091 0.50923 0.21151 0.50787 0.18854 0.50922 0.20209 0.50856 0.20864 0.50242 0.23251 0.50758 0.24957 0.50242 0.23381 0.50255 0.23352 0.50758 0.24967 0.50220 0.23176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 S 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 H H H H H H H H H H H H H H H H 0.239654 -0.022171 -0.385958 -0.385733 -0.385735 -0.382022 -0.383669 -0.373407 -0.370408 -0.353248 -0.296839 -0.356514 -0.722332 -0.693851 -0.647335 -0.266043 -0.304779 0.423553 0.425376 -0.354015 -0.773134 -0.772161 0.197263 0.195397 0.195887 0.195080 0.199219 0.197071 0.193008 0.193693 0.202798 0.195963 0.190976 0.190452 0.205675 0.197442 0.188062 0.188646 0.202058 0.236112 0.195609 0.194992 0.252605 0.290594 0.210157 0.218996 0.209585 0.304699 0.279256 0.303587 0.288691 0.282801 0.265063 0.242850 0.263768 0.263932 0.242751 0.266034 1.00000 -1.00130898e+01 9.08479887e-01 4.32587061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -25.4507 2.3091 1.0995 25.5789 54.8912 -128.1625 -139.7885 -22.8608 -9.7102 -7.3193 125.9111 -57.1425 -68.7685 -22.8608 -9.7102 -7.3193 -1496.8286 18.0514 53.4487 -122.4411 155.8484 85.8447 -48.4584 -0.4753 2.1791 66.3921 -25672.4996 -1111.4977 -847.6064 -1030.9305 -942.3005 220.6768 54.7563 -539.9785 64.6961 -5861.1884 -6197.2931 -317.7980 -344.3539 -98.9253 130.2280 0 -1235.0748156 4.292E-9 1.562E-5 93.6118123,-42.4840786,-51.1277337,-16.9964821,-7.219269,-5.4417042 C01 [X(C20H36N1S1)] -10.2098 0.9072216 0.628323 @ 0.000046365 -0.000062044 0.000010980 0.000062852 0.000009084 -0.000015427 -0.000003016 -0.000007621 0.000000213 0.000005855 0.000001742 -0.000006231 0.000001627 0.000003589 -0.000005992 -0.000006753 -0.000006458 0.000003538 -0.000003593 -0.000006648 0.000000272 -0.000002324 0.000012089 -0.000016250 -0.000029837 -0.000002988 -0.000014550 0.000000774 -0.000018633 0.000013916 0.000044138 -0.000001808 0.000009068 0.000006521 0.000011836 -0.000009323 -0.000091682 0.000026301 -0.000041777 0.000007285 -0.000006747 0.000002895 -0.000009286 0.000072502 0.000025546 -0.000039098 -0.000034361 0.000024514 -0.000020627 0.000008876 -0.000000547 0.000018106 -0.000019485 0.000012438 -0.000023514 0.000008375 -0.000003974 0.000007321 0.000010647 -0.000012169 0.000016751 0.000004489 0.000012691 0.000014980 0.000001712 -0.000015587 0.000001427 0.000000229 -0.000005822 0.000000055 0.000011888 0.000002803 -0.000000597 -0.000005271 -0.000000899 0.000001295 -0.000002311 0.000008586 -0.000000054 -0.000004776 -0.000001692 0.000000953 -0.000002838 0.000008940 0.000000230 0.000009281 0.000000259 0.000000722 0.000000811 -0.000007532 0.000000345 0.000000092 -0.000005079 0.000000775 0.000012871 0.000003646 0.000001105 -0.000009199 0.000000415 0.000001640 -0.000005076 0.000009997 0.000002863 -0.000001754 0.000002066 0.000001699 -0.000004619 0.000012639 0.000001282 0.000009818 -0.000001065 -0.000001030 0.000003630 -0.000010790 0.000001723 0.000010912 0.000001971 -0.000006152 -0.000000082 -0.000005408 -0.000004464 -0.000008699 -0.000001876 -0.000002190 -0.000006204 0.000008466 0.000011032 -0.000002023 0.000012382 0.000005863 -0.000015744 -0.000002644 -0.000001171 0.000000955 -0.000008696 0.000008707 -0.000003035 0.000001435 -0.000002940 0.000007302 -0.000001061 0.000008517 -0.000011878 -0.000003565 -0.000013029 0.000001017 0.000000355 0.000009775 0.000002613 -0.000002169 0.000005206 0.000005235 -0.000002751 -0.000007718 0.000002724 0.000008218 -0.000006769 -0.000006822 -0.000004187 -0.000000941 -0.000003562 -0.000002261 -0.000011979 0.000005575 -0.000003778 -0.000003095 0.000005393 0.000006050 0.000003527 0.000001812 0.000002857 -0.000009456 -0.000002716 0.000005942 286.2856999999998 AuxInfo=1/0/N:14,21,22,12,10,8,6,4,3,5,7,9,11,13,20,16,17,15,18,19,2,1/E:(2,3)(16,17)(19,20)/CRV:15.3,16.3,17.3,19.3,20.3/rA:58SNCCCCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051142 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H36NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2856999999998 1 1 AuxInfo=1/0/N:14,21,22,12,10,8,6,4,3,5,7,9,11,13,20,16,17,15,18,19,2,1/E:(2,3)(16,17)(19,20)/CRV:15.3,16.3,17.3,19.3,20.3/rA:58SNCCCCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16216.inp" -scrdir="/scratch/" chk=000051142-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051142 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000051 0.064838 0.022584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.442346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.8528508786 300 684 300 89 89 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 58 58 58 1.00e+00 60 F C20H36NS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2856999999998 AuxInfo=1/0/N:14,21,22,12,10,8,6,4,3,5,7,9,11,13,20,16,17,15,18,19,2,1/E:(2,3)(16,17)(19,20)/CRV:15.3,16.3,17.3,19.3,20.3/rA:58SNCCCCCCCCCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322981 0.0358437 0.0354605 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= 21736 NPrTT= 105680 LenC2= 13680 LenP2D= 40929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.15D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 261 261 261 261 261 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1234.53878108640 -1234.30829185295 0.230489233445 -1234.92268980330 -0.614397950351 -1235.04267941243 -0.119989609130 -1235.05770991067 -0.015030498239 -1235.07350479624 -0.015794885572 -1235.07420325170 -0.000698455462 -1235.07437792867 -0.000174676961 -1235.07438376134 -0.000005832675 -1235.07481163948 -0.000427878137 -1235.07481327807 -0.000001638590 -1235.07481288949 0.000000388583 -1235.07481349915 -0.000000609670 -1235.07481352484 -0.000000025690 -1235.07481352566 -0.000000000813 -1235.07481352563 0.000000000030 -1235.07481352566 -0.000000000028 -1235.07481353 17 1.229360437890e+03 -6.256539855317e+03 2.097251753023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292774 IEndB= 292774 NGot= 402653184 MDV= 402467351 LenX= 402467351 LenY= 402376910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652300 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= 520000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 3.97D+02 9.74D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 9.32D+01 2.71D+00. 174 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.02D-01 4.55D-02. 171 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.36D-05 6.26D-04. 70 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.14D-09 6.04D-06. 3 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.39D-13 5.28D-08. 1 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.18D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 767 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.668 13.467 223.898 -15.761 7.969 179.265 459.897 29.492 408.262 -31.107 17.010 319.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5754.100S 2017-05-16T06:31:12.000+02:00 -88.21184 -14.26131 -10.12197 -10.11939 -10.11660 -10.09629 -10.09587 -10.08362 -10.04270 -10.03250 -10.03208 -9.99776 -9.97853 -9.96258 -9.95015 -9.94118 -9.93392 -9.92835 -9.92370 -9.92003 -9.91982 -9.90930 -7.81238 -5.83642 -5.83070 -5.82101 -1.09561 -0.93287 -0.89582 -0.86536 -0.82409 -0.81263 -0.79095 -0.78111 -0.76997 -0.75392 -0.73567 -0.71959 -0.70736 -0.69914 -0.67198 -0.64589 -0.63816 -0.63112 -0.61752 -0.59754 -0.59223 -0.57198 -0.57022 -0.55586 -0.55427 -0.54417 -0.54166 -0.54016 -0.52786 -0.51111 -0.51012 -0.50161 -0.49046 -0.48857 -0.47942 -0.47246 -0.46938 -0.46745 -0.46403 -0.44898 -0.43988 -0.42590 -0.42139 -0.41736 -0.40916 -0.40508 -0.40111 -0.39899 -0.38840 -0.38296 -0.38209 -0.36603 -0.36307 -0.34740 -0.34512 -0.34325 -0.32952 -0.32865 -0.32332 -0.31647 -0.31408 -0.30673 -0.29727 -0.25477 -0.21084 -0.13044 -0.11894 -0.09702 -0.08768 -0.05574 -0.04145 -0.03943 -0.02317 -0.01806 -0.01125 -0.00255 0.00758 0.01243 0.01886 0.02188 0.02822 0.03285 0.03727 0.04039 0.04347 0.04477 0.04947 0.05348 0.05568 0.05976 0.06782 0.07202 0.07495 0.07985 0.08411 0.08646 0.08871 0.09173 0.09312 0.09885 0.10259 0.10815 0.11056 0.11299 0.11630 0.12116 0.12305 0.12381 0.12576 0.12775 0.13087 0.13558 0.13797 0.14462 0.14594 0.14802 0.15010 0.15379 0.15801 0.15864 0.16163 0.17245 0.17499 0.17678 0.18030 0.18172 0.18566 0.19021 0.19699 0.20442 0.20606 0.21235 0.21734 0.21915 0.22293 0.22643 0.22912 0.23552 0.24076 0.24420 0.24733 0.25091 0.25350 0.25695 0.26062 0.26499 0.26608 0.27254 0.27675 0.28937 0.29489 0.29911 0.30230 0.30382 0.31085 0.31244 0.33192 0.33528 0.33910 0.34201 0.34783 0.36153 0.37418 0.37975 0.39588 0.40684 0.41409 0.41736 0.42659 0.43335 0.44078 0.44684 0.45576 0.46138 0.46226 0.46776 0.47704 0.48168 0.48537 0.49644 0.50611 0.50848 0.52039 0.54134 0.57239 0.58199 0.61962 0.64726 0.69048 0.70320 0.72382 0.75424 0.76398 0.77410 0.78511 0.79386 0.81181 0.82075 0.82989 0.83692 0.84393 0.84833 0.86736 0.87997 0.88588 0.90354 0.90737 0.91046 0.91591 0.93441 0.94076 0.94317 0.94445 0.94529 0.94999 0.96315 0.97573 0.97719 0.98093 0.99747 1.03167 1.04525 1.05085 1.05320 1.06266 1.06387 1.07266 1.08303 1.09185 1.09265 1.11142 1.12038 1.12639 1.12866 1.13357 1.13724 1.14602 1.15505 1.16095 1.17462 1.18199 1.21917 1.27610 1.28494 1.31763 1.35227 1.42786 1.50996 5.01984 5.03635 5.12907 7.31156 22.15414 22.33793 22.36870 22.40187 22.44690 22.45865 22.46825 22.49072 22.49329 22.51339 22.52372 22.54576 22.56657 22.57457 22.58513 22.60206 22.61862 22.63327 22.64409 22.65127 31.27709 191.55526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 S 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 H H H H H H H H H H H H H H H H 0.239701 -0.022082 -0.385927 -0.385666 -0.385672 -0.381971 -0.383678 -0.373338 -0.370341 -0.353191 -0.296862 -0.356419 -0.722454 -0.693851 -0.647320 -0.266243 -0.304854 0.423648 0.425340 -0.353983 -0.773186 -0.772202 0.197247 0.195374 0.195853 0.195055 0.199193 0.197049 0.192976 0.193671 0.202791 0.195957 0.190940 0.190426 0.205653 0.197428 0.188026 0.188622 0.202056 0.236118 0.195565 0.194959 0.252637 0.290619 0.210152 0.218990 0.209577 0.304711 0.279264 0.303665 0.288715 0.282815 0.265059 0.242845 0.263770 0.263954 0.242765 0.266056 1.00000 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 S N C C C C C C C C C C C C C C C C C C C C 0.239701 -0.022082 0.006695 0.005242 0.010570 0.004677 0.015070 0.008027 0.032739 0.023457 0.141311 0.034105 -0.179198 -0.055132 -0.063345 0.037422 -0.016139 0.423648 0.425340 -0.071168 -0.001512 0.000573 1.00000 1.02082386e+01 3.48944116e-01 -1.06554016e+00 3.51667508e+02 1.34666057e+01 2.23898032e+02 -1.57606371e+01 7.96866888e+00 1.79264938e+02 -12.1492 -0.0024 -0.0015 -0.0013 0.8167 6.1942 8.6221 13.3027 14.3522 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 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