Gaussian 09 GINC-KIMIK2027 CBGUSER 000165622 EM64L-G09RevD.01 10-Sep-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 304.21489999999983 1 1 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1261.inp" -scrdir="/scratch/" chk=000165622.chk nprocshared=4 mem=7GB #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 000165622 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 21 21 21 23 23 23 24 24 24 20 22 23 22 6 7 19 20 21 44 8 10 9 11 12 18 13 18 14 25 26 15 27 28 16 29 30 17 31 32 16 33 34 17 35 36 37 38 39 40 41 20 42 43 22 45 46 24 47 48 49 50 51 1.2278 1.3613 1.4316 1.2267 1.3441 1.3441 1.4738 1.3867 1.4449 1.016 1.3991 1.4979 1.3991 1.4978 1.5058 1.3966 1.5058 1.3967 1.5279 1.0969 1.0938 1.5279 1.0934 1.0969 1.5299 1.0972 1.0964 1.53 1.0964 1.0972 1.526 1.0976 1.0958 1.526 1.0976 1.0959 1.0957 1.0975 1.0975 1.0958 1.0879 1.5068 1.0927 1.0933 1.5107 1.094 1.0934 1.5139 1.0957 1.0957 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 7 20 20 21 4 4 8 4 4 9 6 6 12 7 7 13 6 6 6 14 14 25 7 7 7 15 15 27 8 8 8 16 16 29 9 9 9 17 17 31 10 10 10 16 16 33 11 11 11 17 17 35 12 12 12 14 14 37 13 13 13 15 15 39 8 8 9 4 4 4 20 20 42 1 1 5 5 5 5 22 22 45 2 2 3 2 2 2 24 24 47 23 23 23 49 49 50 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 7 19 19 21 44 44 8 10 10 9 11 11 12 18 18 13 18 18 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 9 41 41 20 42 43 42 43 43 5 19 19 22 45 46 45 46 46 3 21 21 24 47 48 47 48 48 49 50 51 50 51 51 115.7427 123.3383 118.314 118.3064 123.0765 119.2225 117.6871 119.5369 117.6061 122.8045 119.53 117.6042 122.813 121.2096 118.5211 120.2023 121.203 118.53 120.1992 112.5473 108.7402 112.3029 108.2918 105.8549 108.9697 112.5644 112.48 108.6984 105.8694 108.2268 108.8564 113.0469 108.0555 109.9628 109.2028 108.8054 107.6229 113.0202 109.9649 108.0704 108.8034 109.2178 107.621 110.5454 109.9563 109.699 109.3889 110.1369 107.0485 110.5564 109.942 109.6768 109.4134 110.1456 107.0402 110.8076 109.5766 109.7828 110.1766 109.4075 107.0122 110.7959 109.7915 109.5739 109.4173 110.1708 107.0144 120.5132 119.7384 119.7484 111.0269 111.3481 110.8993 110.5251 110.4116 102.3304 125.3007 123.2408 111.4583 113.2068 109.1555 107.1752 108.4884 108.5731 110.2278 125.4247 112.4234 122.1519 109.0104 109.449 109.4704 109.7358 109.7433 109.4175 110.6182 110.5689 110.9779 106.8448 108.8867 108.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 7 7 19 19 6 6 19 19 6 6 6 7 7 7 21 21 44 44 20 20 20 44 44 44 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 6 6 6 18 18 18 6 6 12 12 7 7 7 18 18 18 7 7 13 13 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 4 4 42 42 43 43 5 5 45 45 46 46 2 2 2 47 47 47 48 48 48 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 23 23 23 6 6 6 6 7 7 7 7 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 3 21 24 47 48 8 10 8 10 9 11 9 11 20 42 43 20 42 43 1 19 1 19 22 45 46 22 45 46 12 18 12 18 14 25 26 14 25 26 13 18 13 18 15 27 28 15 27 28 16 29 30 16 29 30 9 41 9 41 17 31 32 17 31 32 8 41 8 41 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 1 5 1 5 1 5 2 3 2 3 2 3 49 50 51 49 50 51 49 50 51 0.0042 179.962 -179.9995 -59.9706 59.9495 -1.3844 -178.8248 176.2342 -1.2062 1.3724 178.8037 -176.2464 1.1849 92.2539 -31.3568 -144.6025 -90.0058 146.3836 33.1379 0.0068 -179.8367 178.6184 -1.225 89.9961 -30.9468 -150.318 -88.6356 150.4215 31.0503 178.4321 1.4048 -4.2665 178.7061 -163.7126 76.3064 -44.3697 18.937 -101.044 138.2799 -178.3913 -1.3814 4.3173 -178.6729 163.8 44.3007 -76.3177 -18.8594 -138.3588 101.0228 18.0212 -102.9526 139.8408 -165.001 74.0252 -43.1814 -1.4948 178.4151 -178.5531 1.3568 -18.1697 -139.9697 102.8163 164.87 43.07 -74.144 1.4834 -178.4264 178.5242 -1.3857 -47.0008 73.8808 -168.648 73.2392 -165.8793 -48.4081 -170.0307 -49.1492 68.3221 46.9037 -74.0062 168.5544 170.1742 49.2643 -68.1752 -73.251 165.8391 48.3997 -46.3582 -168.1451 74.6024 73.9629 -47.824 -165.0765 -168.8259 69.3872 -47.8653 46.4796 -74.4915 168.2498 168.9304 47.9594 -69.2994 -73.8533 165.1756 47.9169 61.9109 -176.6547 -59.2714 -59.3076 62.1268 179.5101 -176.7005 -55.2662 62.1171 -61.9126 59.2796 176.668 59.311 -179.4968 -62.1084 176.7137 -62.0942 55.2942 0.3374 -179.8154 124.4176 -55.7351 -123.0863 56.761 -0.3633 179.596 120.956 -59.0846 -119.2453 60.7141 58.7458 -59.4105 179.7204 -61.1058 -179.2621 59.8688 178.6282 60.4719 -60.3972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 16986 LenP2D= 52350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00157 0.00392 0.00514 0.00586 0.00610 0.00665 0.00685 0.00947 0.01079 0.01127 0.01272 0.01297 0.01496 0.01607 0.01712 0.01770 0.02111 0.02168 0.02214 0.02431 0.02519 0.02839 0.02896 0.03137 0.03215 0.03616 0.04138 0.04165 0.04320 0.04379 0.04420 0.04933 0.04939 0.05079 0.05285 0.05314 0.05359 0.05559 0.05633 0.05813 0.05822 0.05875 0.06015 0.06052 0.06422 0.06702 0.07256 0.07332 0.07705 0.07854 0.07869 0.08139 0.08200 0.09361 0.09394 0.09524 0.09564 0.09586 0.09601 0.09871 0.10459 0.11016 0.11625 0.11708 0.12183 0.12202 0.13606 0.13608 0.14406 0.15778 0.16000 0.16018 0.16054 0.16129 0.18502 0.18608 0.19434 0.19503 0.21852 0.22243 0.22814 0.23349 0.23671 0.24028 0.24184 0.24422 0.24965 0.25094 0.25174 0.25590 0.26407 0.28476 0.28493 0.28599 0.28617 0.28863 0.29234 0.30264 0.30488 0.31259 0.31449 0.31525 0.32082 0.33198 0.33494 0.33864 0.33945 0.33961 0.33969 0.33991 0.34007 0.34019 0.34051 0.34080 0.34097 0.34110 0.34144 0.34155 0.34159 0.34172 0.34201 0.34208 0.34290 0.34391 0.34437 0.34462 0.34512 0.34666 0.34801 0.35047 0.35283 0.36046 0.37975 0.39206 0.40464 0.44340 0.45161 0.45894 0.46182 0.46466 0.50925 0.52140 0.57093 0.64602 0.86090 0.92984 RFO step: Lambda=-1.05602836D-08. 1 2 0.00054555 0.00000030 0.00000016 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 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 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 2.39148 2.63895 2.84934 2.35298 2.63714 2.64115 2.82047 2.59472 2.77208 1.93236 2.67826 2.87067 2.67149 2.87228 2.87573 2.66391 2.87666 2.66741 2.92521 2.10038 2.08675 2.92533 2.09040 2.10033 2.91283 2.09578 2.08966 2.91321 2.08958 2.09568 2.91062 2.09110 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-0.00012 -0.00014 -0.00012 -0.00017 -0.00014 -0.00002 -0.00001 -0.00001 0.00012 0.00013 0.00013 -0.00008 -0.00007 -0.00007 2.39148 2.63884 2.84954 2.35300 2.63712 2.64113 2.82048 2.59471 2.77210 1.93236 2.67826 2.87066 2.67149 2.87226 2.87574 2.66391 2.87667 2.66740 2.92520 2.10036 2.08676 2.92533 2.09039 2.10032 2.91282 2.09576 2.08966 2.91321 2.08958 2.09566 2.91062 2.09110 2.08621 2.91132 2.09167 2.08722 2.08577 2.09302 2.09288 2.08586 2.07322 2.93673 2.07798 2.07802 2.89489 2.08581 2.09105 2.87815 2.08613 2.08586 2.08534 2.08728 2.08745 2.01657 2.15469 2.06964 2.05790 2.12827 2.10173 2.03850 2.06612 2.08616 2.13086 2.07091 2.07997 2.13224 2.12160 2.06786 2.09372 2.12292 2.06445 2.09581 1.97044 1.90322 1.91032 1.89895 1.89784 1.88100 1.96861 1.93325 1.90105 1.89819 1.89778 1.86160 1.97735 1.88795 1.90168 1.90547 1.93484 1.85178 1.97665 1.90137 1.89010 1.93248 1.90809 1.85045 1.94396 1.90974 1.89278 1.91470 1.93605 1.86469 1.94137 1.91328 1.89384 1.91261 1.93426 1.86688 1.91087 1.91275 1.92569 1.92767 1.92017 1.86638 1.91301 1.92484 1.91333 1.91886 1.92732 1.86608 2.14018 2.07140 2.07160 1.92708 1.89902 1.90521 1.89692 1.96184 1.87206 2.17599 2.10537 2.00142 1.98688 1.88941 1.94092 1.90117 1.87370 1.86797 2.17160 1.95292 2.15825 1.87105 1.87844 1.88087 1.96712 1.97085 1.89142 1.94423 1.94148 1.90786 1.90237 1.88327 1.88272 -0.00888 3.10271 3.09816 -1.06458 0.97192 -0.06965 3.08203 3.11973 -0.01177 0.07027 -3.08236 -3.11881 0.01175 1.57963 -0.50079 -2.53855 -1.51685 2.68592 0.64817 0.05486 -3.11718 3.00724 -0.16480 2.15051 0.03378 -2.01356 -0.80836 -2.92509 1.31075 -3.12030 0.02486 0.01093 -3.12710 -2.92258 1.24770 -0.80608 0.22950 -1.88341 2.34600 3.11767 -0.02577 -0.01254 3.12720 2.91734 0.78511 -1.25712 -0.23569 -2.36793 1.87303 0.30254 -1.81241 2.46504 -2.84267 1.32557 -0.68016 0.01649 -3.13069 -3.12160 0.01441 -0.29418 -2.45290 1.82515 2.84930 0.69058 -1.31456 -0.01602 3.13115 3.12374 -0.01227 -0.77951 1.34044 -2.91478 1.33583 -2.82741 -0.79945 -2.90306 -0.78312 1.24484 0.78557 -1.33243 2.91764 2.93740 0.81940 -1.21371 -1.32502 2.84016 0.80705 -0.83672 -2.95351 1.27901 1.26834 -0.84846 -2.89912 -2.98100 1.18539 -0.86527 0.83055 -1.28439 2.94865 2.97213 0.85719 -1.19296 -1.27863 2.88962 0.83947 1.09419 -3.08123 -1.02486 -1.02286 1.08490 3.14127 -3.07886 -0.97110 1.08527 -1.09519 1.02335 3.07834 1.02320 -3.14144 -1.08646 3.07951 -1.08513 0.96985 -0.63675 2.53395 1.44495 -1.66755 -2.76878 0.40191 0.09499 -3.07634 2.20516 -0.96617 -2.06108 1.05078 1.05378 -1.07253 3.13340 -1.00992 -3.13623 1.06970 3.12264 0.99632 -1.08092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000004 0.003911 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.922052e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 21 21 21 23 23 23 24 24 24 20 22 23 22 6 7 19 20 21 44 8 10 9 11 12 18 13 18 14 25 26 15 27 28 16 29 30 17 31 32 16 33 34 17 35 36 37 38 39 40 41 20 42 43 22 45 46 24 47 48 49 50 51 1.2655 1.3965 1.5078 1.2451 1.3955 1.3976 1.4925 1.3731 1.4669 1.0226 1.4173 1.5191 1.4137 1.5199 1.5218 1.4097 1.5223 1.4115 1.548 1.1115 1.1043 1.548 1.1062 1.1114 1.5414 1.109 1.1058 1.5416 1.1058 1.109 1.5402 1.1066 1.104 1.5406 1.1069 1.1045 1.1037 1.1076 1.1075 1.1038 1.0971 1.5541 1.0996 1.0996 1.5319 1.1038 1.1065 1.5231 1.1039 1.1038 1.1035 1.1045 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 6 6 7 20 20 21 4 4 8 4 4 9 6 6 12 7 7 13 6 6 6 14 14 25 7 7 7 15 15 27 8 8 8 16 16 29 9 9 9 17 17 31 10 10 10 16 16 33 11 11 11 17 17 35 12 12 12 14 14 37 13 13 13 15 15 39 8 8 9 4 4 4 20 20 42 1 1 5 5 5 5 22 22 45 2 2 3 2 2 2 24 24 47 23 23 23 49 49 50 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 7 19 19 21 44 44 8 10 10 9 11 11 12 18 18 13 18 18 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 9 41 41 20 42 43 42 43 43 5 19 19 22 45 46 45 46 46 3 21 21 24 47 48 47 48 48 49 50 51 50 51 51 115.541 123.4542 118.581 117.9102 121.9385 120.4167 116.7989 118.3802 119.5276 122.0895 118.6543 119.1736 122.169 121.5569 118.4797 119.9631 121.6328 118.2847 120.0824 112.8992 109.0443 109.4542 108.8014 108.739 107.7729 112.7942 110.7675 108.9203 108.7591 108.7348 106.6616 113.2926 108.1706 108.9598 109.1727 110.861 106.0992 113.2515 108.9414 108.2953 110.726 109.3226 106.0227 111.3811 109.4202 108.4476 109.7041 110.9287 106.839 111.2331 109.6228 108.5082 109.5837 110.8253 106.9645 109.482 109.5923 110.3352 110.4465 110.0192 106.9368 109.6046 110.2867 109.6259 109.9443 110.4265 106.9198 122.6233 118.6823 118.6936 110.4149 108.8054 109.1608 108.6824 112.4052 107.2626 124.676 120.6291 114.6715 113.8413 108.2551 111.2051 108.9281 107.354 107.0287 124.4208 111.8932 123.6623 107.2061 107.6328 107.7691 112.7045 112.9178 108.3656 111.3949 111.2396 109.3112 108.9981 107.9037 107.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 7 7 19 19 6 6 19 19 6 6 6 7 7 7 21 21 44 44 20 20 20 44 44 44 4 4 10 10 4 4 4 8 8 8 4 4 11 11 4 4 4 9 9 9 6 6 6 18 18 18 6 6 12 12 7 7 7 18 18 18 7 7 13 13 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 4 4 42 42 43 43 5 5 45 45 46 46 2 2 2 47 47 47 48 48 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 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 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 23 23 22 22 23 23 23 6 6 6 6 7 7 7 7 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 24 24 24 24 3 21 24 47 48 8 10 8 10 9 11 9 11 20 42 43 20 42 43 1 19 1 19 22 45 46 22 45 46 12 18 12 18 14 25 26 14 25 26 13 18 13 18 15 27 28 15 27 28 16 29 30 16 29 30 9 41 9 41 17 31 32 17 31 32 8 41 8 41 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 1 5 1 5 1 5 2 3 2 3 2 3 49 50 51 49 50 51 49 50 -0.5113 177.7682 177.5747 -60.9314 55.7504 -3.995 176.5845 178.7523 -0.6681 4.0309 -176.5997 -178.6992 0.6702 90.4976 -28.6989 -145.4551 -86.9086 153.8949 37.1387 3.1488 -178.6051 172.2798 -9.474 123.1561 1.8772 -115.4286 -46.3473 -167.6262 75.068 -178.7871 1.421 0.6177 -179.1743 -167.4548 71.4857 -46.1857 13.147 -107.9125 134.4161 178.636 -1.4743 -0.7136 179.1761 167.159 44.9889 -72.0208 -13.4947 -135.6648 107.3254 17.3498 -103.8234 141.2565 -162.8613 75.9655 -38.9546 0.9552 -179.371 -178.8402 0.8336 -16.8729 -140.5621 104.5513 163.2394 39.5501 -75.3365 -0.9281 179.3982 178.9634 -0.7104 -44.6574 76.8061 -167.0006 76.54 -161.9965 -45.8032 -166.331 -44.8675 71.3259 44.9998 -76.3521 167.1595 168.2928 46.9408 -69.5476 -75.9261 162.722 46.2336 -47.9521 -169.2332 73.2709 72.655 -48.6261 -166.122 -170.8138 67.9051 -49.5908 47.6028 -73.5755 168.958 170.3083 49.13 -68.3366 -73.2421 165.5796 48.1131 62.694 -176.5424 -58.7198 -58.604 62.1596 179.9822 -176.4048 -55.6412 62.1814 -62.7523 58.6324 176.3761 58.6225 -179.9928 -62.2491 176.4405 -62.1749 55.5688 -36.4601 145.2161 82.8111 -95.5127 -158.6183 23.0579 5.4508 -176.2544 126.3543 -55.3509 -118.0816 60.2131 60.3781 -61.4511 179.5311 -57.8713 -179.7005 61.2817 178.9187 57.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3394175 0.1522670 0.1109229 -10.13464 -10.12147 -10.10458 -10.10445 -10.09229 -10.06324 -10.06320 -10.05671 -10.05300 -10.03882 -10.03693 -10.03514 -10.01946 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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 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 1 5.9755 -1.4730 5.0681 7.9726 -99.8079 -105.1181 -135.2359 9.6668 -15.1808 10.0201 13.5794 8.2692 -21.8486 9.6668 -15.1808 10.0201 146.2375 -8.6075 6.8021 29.1840 -39.6122 26.1616 8.2900 6.2496 4.5163 -15.2958 -7744.5730 -3424.9971 -450.2017 413.1339 -337.8535 -106.7574 41.4004 1.9989 14.8613 -1773.0896 -1456.3830 -681.5706 116.8688 -50.0367 -23.6008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3474071 0.1409315 0.1066819 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= 282 282 283 283 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 16824 LenP2D= 51620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1073.27502442015 -1073.31823576372 -0.043211343573 -1073.38249127054 -0.064255506821 -1071.04063602478 2.341855245758 -1073.62355831208 -2.582922287293 -1073.57832793920 0.045230372871 -1073.73820105624 -0.159873117035 -1073.79937903388 -0.061177977641 -1073.81109705720 -0.011718023324 -1073.81225739093 -0.001160333726 -1073.81229521774 -0.000037826812 -1073.81230211416 -0.000006896416 -1073.81227474624 0.000027367915 -1073.81227939776 -0.000004651514 -1073.81227663209 0.000002765663 -1073.81228022394 -0.000003591845 -1073.81228034591 -0.000000121968 -1073.81228035228 -0.000000006374 -1073.81228035238 -0.000000000101 -1073.81228035241 -0.000000000022 -1073.81228035245 -0.000000000045 -1073.81228035 21 1.070119441122e+03 -6.807252600557e+03 2.499659589351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 2.35095503e+00 -5.79518647e-01 1.99394841e+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 8 8 8 7 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 1 1 1 1 1 1 1 0.006395201 -0.003395343 -0.047856152 0.022468825 0.002183812 0.012095946 -0.028078320 0.004683446 -0.016096810 -0.018903572 0.010775810 0.021787962 0.020826436 0.000047776 -0.000899295 0.017395454 0.024071949 -0.001735334 -0.011014766 -0.028062402 -0.001816295 0.008632762 0.004313390 -0.006757633 0.001489124 -0.009366011 -0.007024361 0.005600766 0.010651146 -0.007483948 -0.005658434 -0.010383490 -0.007256039 0.001529306 0.004164486 0.004299099 -0.002746165 -0.003674816 0.004315748 0.006749652 0.001083190 -0.002047643 0.002694767 -0.005773039 -0.001938879 0.003052905 0.002897595 -0.000330236 -0.000500484 -0.004352340 -0.000553126 0.000562890 -0.000463975 0.000899764 0.004871188 -0.003259607 0.018826068 -0.029837176 0.014460851 0.037633166 0.006393780 -0.001710389 0.005796588 0.012902645 0.011037696 0.001721052 -0.021078787 -0.026992620 -0.003714352 0.008193094 0.001810683 0.004786298 -0.001659009 0.001800112 0.008616328 -0.008004519 -0.000875889 0.001246762 -0.003955247 0.007648523 0.001384015 -0.002380475 0.000391744 0.008763801 0.001953903 -0.000276044 -0.007047336 0.004296012 -0.005129878 -0.001428581 0.006604685 -0.000720194 -0.001413307 0.001259906 -0.001397240 -0.007008443 -0.002062657 0.001170563 -0.005548776 -0.001320933 0.004709949 0.002147204 -0.002079578 0.001122366 -0.005658068 -0.004711787 -0.001654426 0.002303270 0.004386853 0.002653995 -0.001516728 0.002279501 -0.000152649 0.006484892 0.001382537 -0.001798655 0.006462625 0.000315934 -0.005182935 -0.001558523 0.004636776 -0.002465607 -0.001423179 0.006555208 0.004861604 -0.001057629 -0.001154364 -0.008085553 -0.001111304 -0.000962557 -0.001641719 0.004816386 -0.000613206 0.004060177 -0.005222597 -0.005606155 0.007888073 -0.002797017 -0.006498620 0.003906825 -0.001268144 -0.003804425 0.002678881 -0.006149450 -0.001585223 -0.000553921 0.007114380 0.005055144 -0.004132666 -0.004557409 -0.004268796 -0.003573231 -0.001224762 0.047856152 0.009592764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.83607788172 -1073.83608727959 -0.000009397867 -1073.83608719075 0.000000088839 -1073.83608731583 -0.000000125085 -1073.83608733387 -0.000000018040 -1073.83608733623 -0.000000002354 -1073.83608733630 -0.000000000073 -1073.83608733632 -0.000000000022 -1073.83608734 8 1.068538477564e+03 -6.728123196972e+03 2.461223428784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 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 -18.910528 -18.865867 -18.861329 -14.235217 -14.161309 -10.138402 -10.132198 -10.109962 -10.108843 -10.096677 -10.066291 -10.064766 -10.059815 -10.058216 -10.050998 -10.044575 -10.033745 -10.025059 -10.021113 -10.018208 -10.010939 -10.008492 -10.004610 -9.988877 -1.109362 -1.086406 -1.063072 -1.033304 -0.978606 -0.915704 -0.906373 -0.855351 -0.835741 -0.826626 -0.809075 -0.807154 -0.788116 -0.774409 -0.728600 -0.712632 -0.701970 -0.690634 -0.678059 -0.666459 -0.640243 -0.631890 -0.626620 -0.605352 -0.602850 -0.598269 -0.574677 -0.560614 -0.556634 -0.540609 -0.537353 -0.533059 -0.526641 -0.520106 -0.517767 -0.512153 -0.508111 -0.502618 -0.498250 -0.495530 -0.488352 -0.483059 -0.473039 -0.470607 -0.467799 -0.464643 -0.459085 -0.450504 -0.444940 -0.443248 -0.440967 -0.418284 -0.416209 -0.410860 -0.407800 -0.405877 -0.404335 -0.400343 -0.397210 -0.387319 -0.360533 -0.359802 -0.355355 -0.339097 -0.323234 -0.228563 -0.183810 -0.160223 -0.145856 -0.087049 -0.078368 -0.060969 -0.049497 -0.047897 -0.038072 -0.030535 -0.022438 -0.016819 -0.014511 -0.004708 -0.001572 -0.000527 0.000863 0.008687 0.009478 0.017296 0.019954 0.020361 0.026214 0.033935 0.036720 0.040819 0.043167 0.046543 0.046908 0.054341 0.057912 0.060390 0.061348 0.065543 0.072867 0.075516 0.080077 0.081724 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0.989587 0.993812 1.003205 1.012831 1.017758 1.020173 1.026471 1.036457 1.045255 1.062454 1.065738 1.089457 1.099045 1.115658 1.134847 1.162561 1.167770 1.173559 1.210120 1.215486 1.235755 1.263221 1.307265 1.323390 1.333691 1.340946 1.383589 1.489697 1.554817 1.602328 1.614559 22.207965 22.278436 22.305451 22.381531 22.393915 22.435794 22.451979 22.456795 22.482348 22.499406 22.502029 22.523386 22.531813 22.556141 22.557653 22.562682 22.567677 22.582128 22.655371 31.364745 31.374437 41.397830 41.430925 41.442091 29.116289 29.117219 29.116826 22.045267 22.045233 15.957511 15.957186 15.954779 15.954966 15.955201 15.953444 15.953425 15.956311 15.952064 15.959824 15.955805 15.955707 15.956416 15.956385 15.957625 15.957743 15.957662 15.957774 15.956327 2.480191 2.281678 2.065915 2.816042 2.136048 1.538093 1.472277 1.354621 1.602437 1.465728 1.539252 1.591395 1.527519 1.586499 1.532543 1.571062 1.504221 1.444424 1.562111 1.674127 1.368292 1.377238 1.480067 1.587781 1.322870 1.278529 1.453202 1.263315 1.099138 1.255219 1.192402 1.142664 1.327536 1.272079 1.287426 1.074302 1.000552 1.235021 1.320305 2.154586 1.322960 1.312855 1.834396 1.547939 1.294052 1.454320 1.328520 1.508894 1.386616 1.444418 1.331677 1.276550 1.212140 1.362526 1.313106 1.221247 1.967695 1.288622 1.405476 1.284047 1.911697 1.495293 2.190565 2.323793 2.404140 1.653854 1.555658 2.141005 2.277302 1.522909 1.730705 1.798658 1.370164 1.569658 1.345049 1.248524 1.229523 1.412650 1.461781 1.206762 1.185108 1.333640 1.388984 1.283603 1.372871 1.383890 1.371015 1.653337 1.379956 1.385427 1.300920 1.487453 1.221266 1.286302 1.166633 1.307076 1.096368 1.311824 1.346927 1.234899 1.501725 1.450152 1.482046 1.467284 1.534978 1.419257 1.361072 1.535371 1.458591 1.527413 1.323468 1.509840 1.592790 1.372543 1.807227 1.529576 1.591091 1.534662 1.228688 1.341504 1.586039 1.383753 1.513641 1.813708 1.630207 1.498049 1.605742 1.559792 1.586983 1.443118 1.572952 1.620774 1.708411 1.653344 1.836840 1.860833 1.681966 1.700472 1.641596 1.648022 1.744888 1.917735 2.201424 2.373242 1.847440 1.918255 1.785926 1.748361 1.884006 1.893086 2.144534 1.688145 2.282815 2.084941 2.598767 1.942875 2.289487 2.428161 2.267766 2.538502 2.212491 2.450153 2.597027 1.734036 2.325006 2.311898 2.217632 2.249628 2.176577 2.213122 2.649804 1.998687 2.175905 2.324446 2.345954 1.809695 2.168422 2.184618 2.130407 2.106079 2.081979 2.284958 2.408743 2.122045 2.573829 2.520596 2.206163 2.604976 2.517990 2.686766 2.804033 2.673773 2.835443 2.726504 2.915923 2.831747 2.886858 2.716443 2.879252 2.793042 2.845520 3.085197 3.021220 2.958545 3.036039 2.898225 2.987043 2.935055 2.845096 2.910268 2.823008 2.689228 2.692558 2.800877 2.690077 2.636240 2.620959 2.699563 2.833479 2.675375 2.748127 2.792377 2.878063 2.719025 2.880315 2.968751 2.997172 2.898701 2.774132 2.904184 2.732678 2.753260 2.765098 3.023768 2.821473 2.804860 2.999446 2.949799 2.851981 2.833379 2.803553 3.683636 3.787808 5.074956 5.212059 5.254307 57.409990 57.406813 57.403862 57.421843 57.403991 57.414010 57.393551 57.411952 57.390022 57.409341 57.411909 57.396885 57.391811 57.383014 57.390519 57.387718 57.371471 57.385001 57.393149 80.073010 80.068986 105.848916 105.843673 105.842962 1.068538477564D+03 PT18872.900S 2017-09-10T23:10:35.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85919 0.97352 0.84807 1.24826 1.08403 1.06807 0.41198 0.37557 0.19616 1.13230 0.85936 0.94792 0.86735 1.19795 1.02346 1.23826 0.38542 0.15394 0.43810 1.13252 0.85915 0.97809 0.85079 1.08930 1.27225 1.02583 0.25625 0.41765 0.31759 1.15917 0.83084 0.83647 0.71253 1.02210 1.03274 1.05811 0.10321 0.01141 0.31681 1.15912 0.83117 0.82274 0.69930 1.00548 1.13910 0.98023 0.16657 0.39215 0.15403 1.17432 0.81373 0.76558 0.34786 0.86367 0.91971 0.80293 0.00434 -0.02141 0.14585 1.17432 0.81372 0.76567 0.34656 0.95018 0.83374 0.80179 0.00056 -0.02119 0.14645 1.17433 0.81378 0.75801 0.40309 0.90292 0.93228 0.77687 -0.04521 -0.15853 0.15374 1.17433 0.81378 0.75790 0.40418 0.89845 0.93672 0.77703 -0.13640 -0.06804 0.15401 1.17416 0.81411 0.72155 0.64850 0.94198 0.85471 0.92394 0.18094 0.09038 0.20230 1.17415 0.81408 0.72059 0.65578 0.88704 0.91248 0.92305 0.14519 0.12194 0.19893 1.17418 0.81418 0.72320 0.64640 0.88635 0.89302 0.93050 0.16840 0.10977 0.20332 1.17418 0.81418 0.72322 0.64663 0.92807 0.85140 0.93030 0.17340 0.10509 0.20333 1.17422 0.81423 0.72097 0.64000 0.85531 0.90803 0.92347 0.04230 0.16058 0.20440 1.17422 0.81422 0.72072 0.64103 0.90520 0.85842 0.92296 0.12487 0.08141 0.20411 1.17422 0.81426 0.72139 0.62790 0.89722 0.87075 0.91904 0.11362 0.09761 0.19188 1.17422 0.81425 0.72124 0.62898 0.85400 0.91357 0.91927 0.03903 0.17112 0.19225 1.17436 0.81378 0.75483 0.61176 0.93489 0.93729 0.75632 0.17470 0.04605 0.20097 1.17416 0.81404 0.72805 0.75462 0.82734 0.95401 0.92238 0.11689 0.21417 0.18066 1.17444 0.81414 0.79019 0.17204 0.85599 0.78617 0.88213 0.07652 0.13309 0.03547 1.17421 0.81418 0.73616 0.66622 0.83001 0.91981 0.94292 0.06976 0.15015 0.19595 1.17454 0.81404 0.80959 0.18534 0.87818 0.82930 0.77160 0.05710 0.06370 0.13374 1.17432 0.81426 0.74986 0.57946 0.84090 0.80346 0.97874 0.09574 0.02398 0.17213 1.17418 0.81431 0.72622 0.68085 0.92666 0.88870 0.92336 0.21369 0.14322 0.19498 0.51283 0.22540 0.51571 0.20736 0.51464 0.19722 0.51276 0.22854 0.51210 0.22717 0.51397 0.23156 0.51399 0.23159 0.51211 0.22723 0.51535 0.24692 0.51591 0.23696 0.51535 0.24699 0.51605 0.24127 0.51587 0.23340 0.51710 0.26069 0.51706 0.26072 0.51593 0.23430 0.51452 0.19909 0.51285 0.15831 0.51213 0.15936 0.49885 0.17236 0.50469 0.20147 0.51072 0.21991 0.51591 0.24364 0.51585 0.24244 0.51300 0.26291 0.51534 0.26966 0.50944 0.24942 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 O O O N 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 H H H H H H H -0.197322 -0.244045 -0.199406 -0.083387 -0.349883 0.183420 0.188192 0.288708 0.288048 -0.552581 -0.553214 -0.549319 -0.549796 -0.443524 -0.447159 -0.427885 -0.427944 -0.404936 -0.686313 0.279822 -0.499385 0.282864 -0.232853 -0.686173 0.261765 0.276928 0.288136 0.258701 0.260731 0.254478 0.254423 0.260659 0.237725 0.247133 0.237661 0.242682 0.250730 0.222217 0.222222 0.249770 0.286384 0.328842 0.328511 0.328790 0.293839 0.269362 0.240449 0.241710 0.224093 0.214997 0.241135 1.00000 -10.13840 -10.13220 -10.10996 -10.10884 -10.09668 -10.06629 -10.06477 -10.05981 -10.05822 -10.05100 -10.04458 -10.03375 -10.02506 -10.02111 -10.01821 -10.01094 -10.00849 -10.00461 -9.98888 -1.10936 -1.08641 -1.06307 -1.03330 -0.97861 -0.91570 -0.90637 -0.85535 -0.83574 -0.82663 -0.80908 -0.80715 -0.78812 -0.77441 -0.72860 -0.71263 -0.70197 -0.69063 -0.67806 -0.66646 -0.64024 -0.63189 -0.62662 -0.60535 -0.60285 -0.59827 -0.57468 -0.56061 -0.55663 -0.54061 -0.53735 -0.53306 -0.52664 -0.52011 -0.51777 -0.51215 -0.50811 -0.50262 -0.49825 -0.49553 -0.48835 -0.48306 -0.47304 -0.47061 -0.46780 -0.46464 -0.45908 -0.45050 -0.44494 -0.44325 -0.44097 -0.41828 -0.41621 -0.41086 -0.40780 -0.40588 -0.40434 -0.40034 -0.39721 -0.38732 -0.36053 -0.35980 -0.35536 -0.33910 -0.32323 -0.22856 -0.18381 -0.16022 -0.14586 -0.08705 -0.07837 -0.06097 -0.04950 -0.04790 -0.03807 -0.03053 -0.02244 -0.01682 -0.01451 -0.00471 -0.00157 -0.00053 0.00086 0.00869 0.00948 0.01730 0.01995 0.02036 0.02621 0.03393 0.03672 0.04082 0.04317 0.04654 0.04691 0.05434 0.05791 0.06039 0.06135 0.06554 0.07287 0.07552 0.08008 0.08172 0.08514 0.08667 0.09026 0.09482 0.09589 0.10127 0.10388 0.10802 0.11397 0.11616 0.12685 0.13731 0.14276 0.14468 0.14915 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85915 0.97490 0.86221 1.26779 1.05336 1.05315 0.42372 0.35619 0.25725 1.13242 0.85929 0.95104 0.89181 1.17677 1.02459 1.20875 0.41160 0.21446 0.43322 1.13256 0.85911 0.98097 0.85964 1.07576 1.25546 1.03714 0.27525 0.42289 0.30483 1.15928 0.83086 0.83150 0.76280 1.00249 1.00335 1.04963 0.12388 0.07418 0.32327 1.15915 0.83114 0.82552 0.71349 0.95894 1.12625 1.02698 0.07781 0.39850 0.23773 1.17445 0.81375 0.76664 0.39762 0.82854 0.91120 0.78977 -0.00485 -0.02821 0.14347 1.17443 0.81378 0.76302 0.39408 0.93399 0.80747 0.79755 -0.00493 -0.01701 0.14697 1.17438 0.81381 0.75755 0.42837 0.89596 0.91543 0.77706 -0.05461 -0.15209 0.14160 1.17438 0.81381 0.75671 0.42999 0.89096 0.91978 0.77962 -0.13727 -0.06244 0.14025 1.17421 0.81413 0.72006 0.67481 0.94030 0.83652 0.91646 0.17923 0.09717 0.18574 1.17422 0.81412 0.71920 0.67484 0.86863 0.90426 0.91759 0.13468 0.12675 0.19676 1.17423 0.81418 0.72205 0.66482 0.86744 0.89828 0.92204 0.15776 0.12957 0.19048 1.17423 0.81419 0.72184 0.66494 0.92241 0.84352 0.92202 0.17583 0.10937 0.19219 1.17427 0.81424 0.72073 0.65198 0.84170 0.90266 0.92139 0.04486 0.15615 0.20602 1.17427 0.81423 0.72049 0.65221 0.90158 0.84723 0.91549 0.12739 0.07929 0.19449 1.17426 0.81428 0.72070 0.64076 0.89609 0.86083 0.91198 0.12441 0.08644 0.18525 1.17426 0.81427 0.72050 0.64212 0.84683 0.90569 0.91632 0.04403 0.15931 0.19232 1.17439 0.81380 0.75420 0.62310 0.92345 0.92628 0.75993 0.16114 0.05611 0.20810 1.17425 0.81408 0.72999 0.74668 0.83406 0.93097 0.89761 0.13071 0.18013 0.14781 1.17451 0.81417 0.78830 0.21934 0.86233 0.78044 0.84691 0.03384 0.13994 0.05974 1.17424 0.81420 0.73182 0.69121 0.83973 0.91765 0.91469 0.07026 0.14387 0.17170 1.17464 0.81404 0.80953 0.22190 0.85410 0.81148 0.77274 0.07065 0.07109 0.12207 1.17446 0.81422 0.75259 0.60874 0.81842 0.78107 0.96927 0.10656 0.04519 0.15443 1.17421 0.81435 0.72523 0.69075 0.92410 0.88707 0.91242 0.21021 0.15068 0.18370 0.50715 0.24779 0.50653 0.19503 0.50953 0.21567 0.50691 0.24279 0.50725 0.23820 0.51062 0.23853 0.51036 0.23664 0.50755 0.23895 0.51143 0.25250 0.51241 0.24475 0.51167 0.25678 0.51287 0.25402 0.51217 0.24323 0.51232 0.26816 0.51217 0.26678 0.51213 0.24284 0.51124 0.21368 0.50900 0.18219 0.51208 0.21340 0.48876 0.17687 0.49702 0.20223 0.50349 0.21569 0.51149 0.24034 0.51149 0.24215 0.50852 0.26250 0.51043 0.27476 0.50466 0.25470 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 O O O N 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 H H H H H H H -0.240267 -0.303943 -0.203603 -0.161232 -0.355526 0.207613 0.190661 0.302536 0.294193 -0.538635 -0.531042 -0.540852 -0.540536 -0.433992 -0.426670 -0.415006 -0.415646 -0.400526 -0.586301 0.280490 -0.469376 0.277746 -0.224930 -0.672709 0.245063 0.298438 0.274799 0.250299 0.254554 0.250852 0.252993 0.253500 0.236072 0.242835 0.231550 0.233103 0.244601 0.219523 0.221049 0.245039 0.275075 0.308814 0.274514 0.334374 0.300741 0.280818 0.248168 0.246360 0.228979 0.214804 0.240639 1.00000 1.86514751e+00 -1.10202621e+00 1.80557129e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7407 -2.8011 4.5893 7.1681 -90.1618 -109.9522 -136.1048 13.8860 -15.2585 10.3040 21.9111 2.1207 -24.0318 13.8860 -15.2585 10.3040 103.9836 -28.5784 3.5266 20.3879 -32.4503 33.0952 13.9359 -2.9696 3.5002 -3.5404 -7893.1972 -3395.8851 -524.7591 134.1521 -429.3295 -372.4536 32.4926 -24.3329 -4.4305 -1749.0626 -1596.0247 -693.4010 81.4692 -29.9194 -111.0290 0 -1073.8360873 7.398E-9 9.571E-6 16.2903692,1.5767194,-17.8670886,10.3238903,-11.3443086,7.6607794 C01 [X(C19H27N2O3)] 2.0120063 -1.1258491 1.7727003 @ -0.000008409 -0.000009739 0.000013201 0.000022241 0.000064156 -0.000002011 -0.000003321 0.000012557 0.000000481 0.000003903 -0.000004934 -0.000015075 0.000004632 -0.000001517 0.000002298 -0.000006099 -0.000009003 0.000001641 -0.000001891 0.000014669 0.000000519 -0.000001247 0.000001008 0.000002647 -0.000004325 -0.000003199 0.000003248 0.000001355 -0.000004621 0.000003082 -0.000002028 0.000007670 0.000007879 0.000002440 -0.000005599 -0.000008299 -0.000002292 -0.000003509 -0.000001608 0.000001065 -0.000001780 -0.000001634 -0.000004345 -0.000001436 0.000004468 0.000002706 -0.000005548 -0.000006128 -0.000006224 -0.000001020 -0.000000141 -0.000000621 -0.000005631 -0.000010192 0.000004936 0.000002736 -0.000004986 0.000016426 0.000016649 -0.000014027 -0.000001734 0.000010552 -0.000001529 0.000010672 -0.000037087 0.000016228 -0.000044688 -0.000036070 -0.000012698 -0.000000516 0.000006650 0.000003251 0.000004487 -0.000000591 -0.000007169 0.000004146 0.000000486 -0.000002444 0.000002733 -0.000000391 0.000002445 0.000000439 -0.000000401 -0.000001035 0.000002065 -0.000009798 0.000000408 0.000000618 -0.000005503 0.000002397 -0.000004571 -0.000005196 0.000005797 -0.000000979 -0.000001551 0.000004744 0.000003199 -0.000004389 -0.000003797 0.000005191 -0.000004099 -0.000006223 -0.000003335 -0.000000025 0.000002746 -0.000003636 0.000001522 0.000001224 0.000003360 -0.000007089 -0.000004003 0.000003390 -0.000004692 -0.000005348 -0.000004249 -0.000000655 0.000001221 -0.000004417 -0.000001341 0.000004143 -0.000003452 -0.000004552 -0.000002005 0.000001238 -0.000002880 0.000002789 0.000000648 -0.000000129 0.000002894 -0.000001256 0.000003142 0.000002149 -0.000000183 -0.000002606 -0.000002204 0.000006829 0.000005474 -0.000004566 0.000006953 0.000010318 0.000007674 0.000002685 0.000009907 0.000006406 -0.000001290 0.000005647 0.000002789 -0.000002066 0.000006261 0.000002955 -0.000001182 0.000007176 0.000005399 304.21489999999983 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000165622 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 1 1 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000165622-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000165622 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 16 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 (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| 0.000403 0.000085 0.084105 0.024236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.250679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2124.5251458728 294 684 294 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 51 51 51 1.00e+00 60 F C19H27N2O3(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 0 304.21489999999983 AuxInfo=1/0/N:24,23,16,17,14,15,12,13,10,11,18,21,19,8,9,6,7,20,22,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:51O1OO1NNC3C3C3C3CCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s8s9;s4;s1s5s19;s5;s2s3s21;s2;s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s5;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3474071 0.1409315 0.1066819 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 16824 LenP2D= 51620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.48D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 283 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1073.30283681979 -1072.54762434463 0.755212475161 -1073.29615668147 -0.748532336835 -1073.77457618572 -0.478419504256 -1073.72360622746 0.050969958262 -1073.83090734494 -0.107301117481 -1073.83504689348 -0.004139548539 -1073.83576096800 -0.000714074521 -1073.83583259965 -0.000071631653 -1073.83584220956 -0.000009609904 -1073.83590380134 -0.000061591780 -1073.83590849860 -0.000004697267 -1073.83590451816 0.000003980449 -1073.83590977625 -0.000005258090 -1073.83590997575 -0.000000199508 -1073.83590998643 -0.000000010677 -1073.83590998686 -0.000000000432 -1073.83590998694 -0.000000000076 -1073.83590998696 -0.000000000026 -1073.83590999 19 1.068539301399e+03 -6.728123999734e+03 2.461223642475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 740000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.95D+02 7.60D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.36D+02 2.11D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.15D-01 2.96D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.34D-04 1.41D-03. 81 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.07D-08 7.26D-06. 6 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 9.45D-13 7.72D-08. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.71D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 702 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.448 16.973 239.958 12.078 -3.776 158.264 442.157 19.393 402.053 38.147 -6.515 312.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8557.600S 2017-09-10T23:46:35.000+02:00 -18.91052 -18.86585 -18.86132 -14.23523 -14.16129 -10.13839 -10.13220 -10.10996 -10.10884 -10.09667 -10.06629 -10.06477 -10.05980 -10.05823 -10.05100 -10.04457 -10.03375 -10.02506 -10.02110 -10.01820 -10.01094 -10.00848 -10.00459 -9.98887 -1.10936 -1.08640 -1.06307 -1.03330 -0.97860 -0.91570 -0.90637 -0.85534 -0.83574 -0.82663 -0.80908 -0.80715 -0.78812 -0.77441 -0.72861 -0.71264 -0.70197 -0.69064 -0.67806 -0.66645 -0.64025 -0.63189 -0.62661 -0.60535 -0.60285 -0.59827 -0.57467 -0.56061 -0.55663 -0.54061 -0.53735 -0.53306 -0.52664 -0.52010 -0.51777 -0.51216 -0.50811 -0.50261 -0.49824 -0.49553 -0.48836 -0.48306 -0.47304 -0.47061 -0.46780 -0.46465 -0.45909 -0.45050 -0.44494 -0.44325 -0.44097 -0.41829 -0.41621 -0.41086 -0.40780 -0.40588 -0.40433 -0.40034 -0.39721 -0.38732 -0.36053 -0.35980 -0.35534 -0.33908 -0.32322 -0.22857 -0.18381 -0.16021 -0.14585 -0.08705 -0.07837 -0.06097 -0.04948 -0.04789 -0.03806 -0.03052 -0.02242 -0.01682 -0.01451 -0.00470 -0.00157 -0.00051 0.00087 0.00869 0.00948 0.01730 0.01996 0.02037 0.02623 0.03394 0.03673 0.04083 0.04316 0.04655 0.04692 0.05435 0.05792 0.06042 0.06135 0.06556 0.07288 0.07552 0.08008 0.08174 0.08516 0.08669 0.09027 0.09483 0.09589 0.10127 0.10388 0.10803 0.11398 0.11621 0.12685 0.13733 0.14276 0.14467 0.14919 0.14995 0.15541 0.15875 0.16395 0.16918 0.17142 0.17632 0.18566 0.18820 0.19419 0.19877 0.20262 0.20344 0.20929 0.21045 0.21179 0.21832 0.22597 0.22715 0.23123 0.24493 0.25072 0.25361 0.25962 0.26366 0.26785 0.27886 0.28082 0.29004 0.29042 0.29926 0.30360 0.31215 0.31733 0.32601 0.33518 0.34367 0.34680 0.35215 0.35898 0.36987 0.37624 0.38393 0.38770 0.39873 0.40200 0.41334 0.42199 0.43303 0.43503 0.44336 0.44793 0.45542 0.46989 0.47814 0.48866 0.49064 0.52591 0.53083 0.54438 0.56398 0.57299 0.60044 0.60692 0.62116 0.63632 0.66742 0.68335 0.68923 0.70181 0.71986 0.72866 0.73790 0.75353 0.76565 0.77705 0.78460 0.78662 0.80016 0.81209 0.82542 0.83441 0.84628 0.84885 0.85659 0.86181 0.88264 0.88611 0.89077 0.90432 0.90751 0.93321 0.94337 0.95836 0.97192 0.98284 0.98958 0.99383 1.00322 1.01284 1.01776 1.02017 1.02647 1.03644 1.04527 1.06247 1.06576 1.08946 1.09908 1.11567 1.13486 1.16257 1.16779 1.17355 1.21013 1.21550 1.23577 1.26320 1.30727 1.32340 1.33369 1.34093 1.38362 1.48970 1.55480 1.60236 1.61459 22.20796 22.27844 22.30546 22.38153 22.39391 22.43580 22.45198 22.45680 22.48235 22.49941 22.50203 22.52339 22.53182 22.55615 22.55766 22.56269 22.56768 22.58213 22.65537 31.36477 31.37443 41.39784 41.43093 41.44211 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 O O O N 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 H H H H H H H -0.240315 -0.303943 -0.203565 -0.161330 -0.355551 0.207799 0.190737 0.302663 0.294198 -0.538733 -0.531319 -0.540967 -0.540572 -0.433903 -0.426468 -0.414860 -0.415674 -0.400392 -0.586489 0.280681 -0.469264 0.277671 -0.224965 -0.672646 0.245057 0.298434 0.274747 0.250368 0.254549 0.250853 0.253000 0.253488 0.236020 0.242811 0.231481 0.233078 0.244580 0.219458 0.221028 0.245038 0.275080 0.308883 0.274469 0.334341 0.300705 0.280793 0.248201 0.246372 0.228969 0.214791 0.240615 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 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.240315 -0.303943 -0.203565 -0.161330 -0.021210 0.207799 0.190737 0.302663 0.294198 0.004758 -0.006203 -0.035565 -0.034085 0.044928 0.038091 0.049177 0.050392 -0.125313 -0.003137 0.280681 0.112233 0.277671 0.269609 0.011729 1.00000 -1.81332518e+00 1.40581750e+00 1.78738145e+00 2.78447575e+02 1.69726899e+01 2.39957912e+02 1.20779153e+01 -3.77560386e+00 1.58263518e+02 -18.1212 -9.0823 -6.8513 -0.0008 -0.0004 0.0004 4.4974 14.0923 27.5787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6678 13.3223 27.3849 33.0760 43.6959 53.6447 64.3818 71.7377 82.4531 122.8828 135.7004 156.4635 160.6898 188.2443 198.8877 240.4129 251.9967 269.1076 277.4024 294.0076 300.2626 313.6219 345.9784 354.9220 361.4600 388.2313 410.2912 465.6636 473.6122 482.7289 496.6971 499.7442 527.6326 550.3718 563.9312 584.0336 590.4440 607.9669 635.7674 641.2666 681.8331 703.8031 745.9724 759.1842 793.9302 798.4158 832.8461 834.4516 872.6391 874.6299 884.8047 886.0841 902.0271 902.4866 902.9135 928.3783 960.1899 963.5275 982.7144 990.0963 1007.2176 1019.7229 1034.5855 1083.8878 1084.3216 1086.1076 1101.4593 1105.7613 1110.6526 1118.9796 1136.5151 1146.0335 1148.1748 1170.0270 1178.8410 1179.3974 1188.2893 1228.5247 1234.5178 1239.0487 1246.3510 1248.3683 1254.0251 1257.4675 1258.3931 1272.2985 1282.7946 1298.1894 1322.3996 1326.7499 1331.4140 1334.5794 1337.6825 1345.6671 1349.1706 1350.9417 1360.4804 1366.6918 1367.6597 1398.9762 1401.9788 1435.9444 1440.0961 1449.5212 1450.4689 1451.7774 1465.2947 1471.0678 1475.8591 1477.0189 1477.8748 1478.7640 1483.8056 1490.0421 1492.6256 1506.4085 1590.3193 1593.4815 1637.2976 1661.5180 2951.3023 2952.1102 2978.0634 2978.6374 2994.0414 2996.1083 2996.2617 3000.9533 3006.1671 3011.0495 3025.6053 3029.0354 3041.7230 3041.8792 3049.6380 3065.5233 3066.0281 3070.4340 3073.4485 3075.6837 3079.9085 3081.2716 3094.1294 3108.6155 3122.5264 3129.4279 3542.2437 2.7718 3.8076 4.6631 5.3988 4.5423 4.1118 4.5486 3.5971 2.5953 2.4161 2.6999 2.9166 3.3174 2.6595 3.1548 3.1466 1.3272 4.3121 3.7567 4.2210 1.7400 2.3433 3.4338 2.6802 2.9747 3.3059 3.9341 3.4233 3.1750 2.4696 3.3637 2.7667 3.1774 3.3487 3.1608 2.3583 3.6157 2.4747 2.2995 3.0807 2.8495 3.8585 3.6986 4.7037 2.2665 1.4267 1.5114 1.5702 2.4628 3.6658 2.4145 2.3537 2.7607 1.9076 2.0425 2.1300 2.4248 1.4170 3.0209 2.5015 2.4463 2.3917 3.0181 2.5886 2.5158 2.1360 2.0607 2.1462 2.3144 2.0444 1.4765 1.1663 1.1801 1.8647 2.2065 1.4239 1.7522 1.1385 1.3913 2.2511 2.2432 2.5657 1.1347 1.2588 1.5337 1.7456 1.1731 1.4140 1.8831 1.3172 1.4863 1.4825 1.5014 1.6405 1.3862 1.4328 1.3546 1.5774 1.6015 1.2698 3.6633 1.1576 1.2293 1.0917 1.0754 1.0864 1.0416 1.0618 1.0890 1.0869 1.0851 1.0840 1.0743 1.3062 1.9555 1.6721 6.3886 6.5601 7.3981 11.2563 1.0664 1.0653 1.0645 1.0646 1.0361 1.0667 1.0668 1.0623 1.0622 1.0638 1.0585 1.0919 1.0960 1.0961 1.0914 1.0923 1.0673 1.0977 1.1024 1.1034 1.1036 1.0976 1.0991 1.1055 1.1037 1.0926 1.0780 0.0004 0.0004 0.0021 0.0035 0.0051 0.0070 0.0111 0.0109 0.0104 0.0215 0.0293 0.0421 0.0505 0.0555 0.0735 0.1072 0.0497 0.1840 0.1703 0.2150 0.0924 0.1358 0.2422 0.1989 0.2290 0.2936 0.3902 0.4374 0.4196 0.3391 0.4889 0.4071 0.5212 0.5976 0.5922 0.4739 0.7427 0.5389 0.5476 0.7464 0.7805 1.1261 1.2126 1.5973 0.8417 0.5359 0.6177 0.6442 1.1050 1.6522 1.1137 1.0888 1.3235 0.9154 0.9811 1.0817 1.3172 0.7751 1.7188 1.4448 1.4622 1.4653 1.9033 1.7917 1.7428 1.4846 1.4730 1.5461 1.6821 1.5082 1.1237 0.9026 0.9166 1.5040 1.8066 1.1669 1.4577 1.0124 1.2493 2.0362 2.0530 2.3558 1.0513 1.1727 1.4310 1.6648 1.1374 1.4041 1.9402 1.3661 1.5523 1.5558 1.5829 1.7503 1.4867 1.5407 1.4772 1.7360 1.7649 1.4643 4.2424 1.4064 1.5021 1.3515 1.3330 1.3491 1.3176 1.3538 1.3975 1.3970 1.3964 1.3966 1.3936 1.7087 2.5669 2.2356 9.5198 9.8143 11.6849 18.3086 5.4724 5.4701 5.5622 5.5651 5.4725 5.6417 5.6429 5.6367 5.6558 5.6827 5.7090 5.9026 5.9742 5.9755 5.9806 6.0477 5.9115 6.0975 6.1352 6.1499 6.1679 6.1398 6.1996 6.2942 6.3405 6.3042 7.9694 0.2068 0.3330 0.3967 4.9536 3.2697 0.5635 6.1216 0.9772 1.0118 0.4591 2.9131 3.9255 0.8081 2.8605 1.5886 9.2052 1.5284 3.1391 4.6854 11.2419 0.0860 2.2505 16.1252 0.0787 0.2627 2.2074 0.2369 2.7452 14.2564 2.5244 11.0161 1.9383 11.1243 3.2677 30.3665 10.8199 1.1132 55.6263 3.8955 23.3203 1.1256 2.5215 0.2179 7.8897 7.3500 6.9897 23.9150 0.7920 3.0888 3.9410 4.9132 8.4104 39.2743 3.8375 19.3576 0.4518 1.1540 12.8673 5.1779 2.7232 36.2569 85.9136 2.2651 4.3049 2.8470 0.3735 0.6651 2.1818 8.4675 0.2557 4.9510 0.8909 0.7652 64.8271 178.1876 27.6131 40.7520 49.0899 0.4955 23.5528 1.1842 27.0196 1.5769 5.5534 7.6059 9.7858 1.3410 11.2049 26.3904 4.2179 1.7261 13.1295 2.2888 1.0925 0.8386 1.7620 0.5812 0.5580 1.3196 18.2442 0.7779 25.4805 23.1376 3.8509 22.2325 25.1663 13.6479 6.7215 9.8481 18.5448 12.8560 13.3839 11.2755 52.7457 117.4992 203.4065 3.3232 25.3847 183.0991 248.0860 6.1656 13.9883 3.4559 11.7720 14.9482 29.0176 11.6522 23.7674 21.4498 15.9740 11.8211 6.9790 2.3947 26.9581 1.2430 35.0910 6.2808 28.4180 25.3630 25.2107 3.6745 5.4274 27.9293 41.9668 1.0631 2.3995 49.1981 8 8 8 7 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 1 1 1 1 1 1 1 -0.01 -0.03 0.02 0.00 0.02 0.01 -0.06 0.09 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