Gaussian 09 GINC-KIMIK2020 CBGUSER 000210744 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:13,14,15,20,23,21,22,18,19,7,8,5,6,16,17,11,12,4,10,9,3,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,19.3/rA:57NNCCCCCCCC3CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s3;s1;s1;s9;s9;s9;s2s11;s2s12;s10;s10;s2;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26927.inp" -scrdir="/scratch/" chk=000210744.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210744 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R59 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 3 11 12 16 17 20 5 6 10 7 8 9 24 7 25 26 8 27 28 29 30 31 32 13 14 15 18 19 16 33 34 17 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 21 50 22 51 52 53 54 23 55 23 56 57 1.5072 1.5002 1.5002 1.5007 1.5007 1.4938 1.5569 1.5568 1.5421 1.5412 1.5412 1.5634 1.1176 1.533 1.108 1.1073 1.533 1.1073 1.108 1.1052 1.1096 1.1096 1.1052 1.544 1.5389 1.544 1.4037 1.4037 1.5426 1.1132 1.1112 1.5427 1.1111 1.1132 1.094 1.0944 1.0948 1.0951 1.0951 1.0939 1.0948 1.0944 1.094 1.1115 1.1104 1.1104 1.1115 1.3977 1.0899 1.3977 1.0899 1.1017 1.0997 1.1017 1.3976 1.0885 1.3975 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 A113 A114 3 3 11 16 16 17 1 1 1 5 5 6 7 7 7 8 8 9 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 4 4 4 13 13 14 3 3 18 1 1 1 16 16 33 1 1 1 17 17 35 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 2 2 2 11 11 46 2 2 2 12 12 48 10 10 21 10 10 22 2 2 2 52 52 53 18 18 23 19 19 23 21 21 22 1 1 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 17 20 20 5 6 10 6 10 10 8 9 24 9 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 15 14 15 15 18 19 19 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 11 46 47 46 47 47 12 48 49 48 49 49 21 50 50 22 51 51 52 53 54 53 54 54 23 55 55 23 56 56 22 57 57 113.8107 113.822 108.2075 109.6597 110.3241 110.3238 109.5724 109.5932 111.0444 106.9245 109.8119 109.804 108.0296 112.5747 108.2485 112.5743 108.2481 107.003 112.7107 110.4682 108.3728 109.0053 109.8763 106.2006 112.7131 108.3698 110.4727 109.8765 109.007 106.1943 111.2262 110.5269 109.5418 109.5139 109.2786 106.6383 111.2251 109.5409 110.5271 109.2805 109.514 106.6382 109.4006 111.6771 109.4009 109.1189 108.051 109.1189 120.8233 120.8183 118.3244 108.8552 112.589 109.1034 109.6057 109.1403 107.4908 108.8559 109.1065 112.59 109.1348 109.6033 107.4937 111.5453 111.1989 111.6022 107.431 107.6018 107.2355 111.4531 111.4525 111.4194 107.1392 107.5766 107.5766 111.6025 111.1986 111.5454 107.2354 107.6019 107.431 109.4767 112.9071 108.052 109.5862 109.2277 107.5082 109.4784 108.0513 112.908 109.2255 109.5851 107.5092 120.8965 120.2635 118.84 120.8972 120.2629 118.8399 108.9019 115.1028 108.9024 108.3692 106.891 108.3691 120.2355 119.799 119.9654 120.2342 119.7982 119.9675 119.4088 120.2945 120.2964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 17 17 17 20 20 20 16 16 16 20 20 20 16 16 16 17 17 17 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 14 14 14 15 15 15 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 14 3 3 19 19 3 3 18 18 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 10 10 50 50 10 10 51 51 18 18 55 55 19 19 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 6 10 5 6 10 16 33 34 16 33 34 17 35 36 17 35 36 11 46 47 11 46 47 12 48 49 12 48 49 52 53 54 52 53 54 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 18 19 18 19 18 19 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 13 14 15 13 14 15 13 14 15 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 21 50 21 50 22 51 22 51 2 46 47 2 46 47 2 46 47 2 48 49 2 48 49 2 48 49 23 55 23 55 23 56 23 56 22 57 22 57 21 57 21 57 59.2204 176.2538 -62.2608 -176.1573 -59.1239 62.3615 -169.7007 68.5562 -50.6917 62.7178 -59.0253 -178.2733 169.7099 50.7053 -68.549 -62.715 178.2804 59.0261 58.9591 -63.4158 177.8184 -179.3299 58.2953 -60.4705 -58.957 -177.8144 63.4185 179.3317 60.4743 -58.2928 61.2312 -60.657 177.4545 -177.4518 60.66 -61.2285 63.406 -58.8046 -174.7661 -55.2928 -177.5034 66.5351 -174.3738 63.4156 -52.5459 -63.3923 174.7802 58.8255 55.2929 -66.5346 177.5108 174.379 52.5515 -63.4032 88.9526 -88.8897 -32.3883 149.7694 -149.6855 32.4721 -57.9732 -179.848 62.9373 177.1005 55.2257 -61.989 59.0315 -62.8434 179.9419 57.9712 -62.9403 179.8456 -177.1022 61.9862 -55.2279 -59.0336 -179.9452 62.8408 -59.7075 61.2 -177.8924 177.8915 -61.201 59.7067 59.0923 179.9998 -59.0925 59.1808 -178.3574 -61.8841 -177.7884 -55.3267 61.1467 -61.7929 60.6688 177.1422 -59.1792 61.8852 178.3595 61.7925 -177.1432 -60.6688 177.7815 -61.1542 55.3201 -57.0754 -176.9809 63.3234 -179.5246 60.5699 -59.1258 61.9485 -57.9569 -177.6526 59.8284 -59.8161 -179.9936 -179.1002 61.2553 -58.9222 -61.2433 179.1122 58.9347 -63.3297 176.9748 57.0695 177.6464 57.951 -61.9543 59.1196 -60.5758 179.5189 -178.5407 1.4128 -0.6456 179.3078 178.539 -1.4195 0.6439 -179.3147 -60.9813 63.3554 -179.1101 62.5589 -173.1043 -55.5699 -179.9672 -55.6305 61.904 60.9772 179.105 -63.3612 179.9641 -61.9082 55.6257 -62.5631 55.5646 173.0985 0.2515 -179.8516 -179.7027 0.1943 -0.2479 179.8542 179.7112 -0.1867 0.1594 -179.9909 -179.7374 0.1124 -0.1611 179.9891 179.7366 -0.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 21321 NPrTT= 105696 LenC2= 19045 LenP2D= 59000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00135 0.00244 0.00269 0.00350 0.00403 0.00449 0.00492 0.00521 0.00643 0.00729 0.00768 0.00866 0.01047 0.01563 0.01578 0.01791 0.01884 0.02022 0.02069 0.02105 0.02118 0.02119 0.02122 0.02137 0.02192 0.02514 0.03475 0.03639 0.03783 0.03992 0.04350 0.04534 0.04687 0.04723 0.04742 0.04842 0.04854 0.04959 0.05218 0.05254 0.05296 0.05327 0.05346 0.05366 0.05492 0.05495 0.05520 0.05535 0.05918 0.05937 0.06066 0.06112 0.06660 0.06837 0.07129 0.07255 0.07673 0.07966 0.08064 0.08275 0.08401 0.08491 0.08585 0.08638 0.08835 0.08878 0.08967 0.09093 0.09539 0.09762 0.12170 0.12670 0.13262 0.14313 0.14454 0.14905 0.15392 0.15550 0.15591 0.15893 0.15950 0.15970 0.15980 0.15991 0.15998 0.15999 0.16000 0.16001 0.16020 0.16027 0.16048 0.16081 0.16091 0.16200 0.16377 0.16732 0.17236 0.18966 0.20067 0.20688 0.21831 0.21978 0.22160 0.23658 0.24508 0.25957 0.26460 0.26731 0.27087 0.27682 0.27879 0.27967 0.28188 0.28375 0.28518 0.28981 0.29280 0.29463 0.30511 0.30710 0.31426 0.31735 0.31885 0.32140 0.32255 0.32367 0.32398 0.32447 0.32547 0.32566 0.32642 0.32746 0.32790 0.32879 0.32915 0.33005 0.33165 0.33289 0.33393 0.33487 0.33568 0.33821 0.33980 0.34238 0.34253 0.34291 0.34311 0.34344 0.34354 0.34404 0.34452 0.34560 0.34867 0.34984 0.35052 0.35281 0.36007 0.37381 0.41653 0.42968 0.45198 0.45976 0.46220 0.49201 RFO step: Lambda=-4.11149593D-08. 1 2 3 0.00138253 0.00000112 0.00000000 0.00000060 0.00000004 0.00000004 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 R59 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 A110 A111 A112 A113 A114 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 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.87010 2.80973 2.80411 2.79693 2.79632 2.78517 2.95120 2.94853 2.94123 2.92997 2.93148 2.98137 2.10912 2.91982 2.08827 2.09541 2.92118 2.09478 2.08714 2.09086 2.09037 2.09127 2.09076 2.93906 2.93583 2.93843 2.68579 2.69002 2.90815 2.10795 2.08382 2.91075 2.08384 2.10964 2.09244 2.09117 2.08766 2.08885 2.08818 2.09129 2.08771 2.09123 2.09260 2.11995 2.09177 2.09193 2.12031 2.66998 2.06860 2.66748 2.06943 2.08842 2.11747 2.08834 2.66950 2.07176 2.67085 2.07167 2.07071 2.01711 2.04933 1.89974 1.92412 1.96516 1.96687 1.89616 1.92337 1.93098 1.83462 1.95118 1.92518 1.89169 1.99054 1.87030 1.99344 1.86547 1.84384 1.97232 1.94853 1.87435 1.89617 1.91732 1.85116 1.98372 1.86158 1.95027 1.91072 1.90806 1.84339 1.95893 1.92871 1.91053 1.89293 1.89064 1.88003 1.95190 1.90938 1.92863 1.90536 1.89107 1.87577 1.91223 1.95940 1.91488 1.89765 1.88003 1.89787 2.12915 2.10783 2.04411 1.92348 1.95098 1.91589 1.89732 1.89225 1.88252 1.91832 1.91854 1.95708 1.88747 1.89074 1.89006 1.93831 1.92609 1.95458 1.88189 1.88515 1.87503 1.94988 1.94878 1.92116 1.88451 1.87792 1.87867 1.95359 1.92513 1.93953 1.87551 1.88546 1.88187 1.93017 1.94454 1.89686 1.89759 1.90787 1.88605 1.93119 1.89695 1.94621 1.90831 1.89441 1.88599 2.12225 2.09512 2.06576 2.12215 2.09574 2.06521 1.91414 1.97862 1.91484 1.88398 1.88493 1.88479 2.10073 2.08773 2.09473 2.10065 2.08739 2.09514 2.07647 2.10374 2.10297 1.11299 3.11435 -1.03509 -2.88962 -0.88826 1.24549 -2.89078 1.28041 -0.80780 1.04238 -1.06962 3.12535 2.90548 0.82994 -1.27353 -1.04421 -3.11975 1.05997 0.98917 -1.12341 3.08355 -3.08113 1.08947 -0.98675 -0.99470 -3.09028 1.11569 3.07656 0.98098 -1.09624 1.01585 -1.09115 3.08350 -3.07749 1.09870 -1.00983 1.06118 -1.08255 -3.10476 -0.99734 -3.14107 1.11990 -3.08613 1.05333 -0.96888 -1.04149 3.13447 1.12812 0.99854 -1.10869 -3.11504 3.10453 0.99731 -1.00904 1.69242 -1.37758 -0.42342 2.78977 -2.45808 0.75511 -0.95337 -3.06880 1.14656 3.08817 0.97274 -1.09508 1.05411 -1.06131 -3.12913 0.94338 -1.16975 3.05160 -3.09980 1.07026 -0.99158 -1.06726 3.10279 1.04096 -1.04719 1.06306 -3.10775 3.04718 -1.12576 0.98661 1.00216 3.11241 -1.05840 1.03619 -3.11115 -1.07524 -3.07442 -0.93857 1.09734 -1.05657 1.07928 3.11519 -1.02717 1.08829 3.12610 1.05222 -3.11551 -1.07769 3.06379 -1.10394 0.93387 -0.94786 -3.03385 1.16137 -3.09511 1.10208 -0.98588 1.13429 -0.95171 -3.03967 1.04278 -1.06970 3.12801 -3.12178 1.04892 -1.03655 -1.07935 3.09135 1.00588 -1.18551 3.01041 0.92428 3.01722 0.92996 -1.15617 0.96357 -1.12369 3.07337 -3.07816 0.07508 -0.00569 -3.13563 3.07704 -0.07804 0.00367 3.13177 -1.02137 1.11886 -3.10912 1.12241 -3.02056 -0.96535 -3.11866 -0.97844 1.07677 1.03038 3.11915 -1.11047 3.12490 -1.06952 0.98405 -1.11340 0.97537 3.02893 0.00458 -3.13450 3.13471 -0.00437 -0.00052 3.13778 -3.12885 0.00945 -0.00121 -3.13993 3.13786 -0.00086 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-0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00129 0.00133 0.00157 0.00163 0.00168 0.00192 0.00059 0.00055 0.00061 0.00009 0.00005 0.00012 -0.00031 -0.00027 -0.00037 -0.00009 -0.00005 -0.00015 -0.00011 -0.00007 -0.00007 -0.00023 -0.00019 -0.00019 0.00007 0.00003 0.00006 0.00020 0.00016 0.00018 0.00002 0.00004 0.00005 -0.00005 -0.00004 -0.00002 0.00042 0.00043 0.00039 0.00023 0.00024 0.00020 0.00021 0.00022 0.00018 -0.00010 0.00006 0.00013 -0.00029 -0.00013 -0.00006 -0.00034 -0.00019 -0.00012 0.00095 0.00085 0.00136 0.00126 0.00133 0.00122 -0.00032 -0.00037 -0.00038 -0.00034 -0.00039 -0.00040 -0.00032 -0.00037 -0.00038 0.00020 0.00027 0.00024 0.00016 0.00023 0.00020 0.00022 0.00029 0.00026 0.00029 0.00024 0.00031 0.00031 0.00026 0.00033 0.00026 0.00020 0.00027 0.00009 0.00009 0.00017 0.00002 0.00002 0.00011 0.00010 0.00011 0.00019 0.00012 0.00002 0.00012 -0.00001 -0.00011 0.00000 -0.00006 -0.00017 -0.00006 -0.00017 -0.00017 -0.00020 -0.00013 -0.00013 -0.00016 -0.00021 -0.00021 -0.00024 -0.00012 -0.00010 -0.00010 -0.00023 -0.00021 -0.00022 -0.00016 -0.00014 -0.00015 -0.00027 -0.00030 -0.00028 -0.00016 -0.00020 -0.00018 -0.00022 -0.00025 -0.00023 -0.00018 -0.00021 -0.00009 -0.00011 0.00021 0.00012 0.00011 0.00002 0.00004 -0.00003 0.00003 0.00004 -0.00003 0.00003 0.00012 0.00005 0.00010 -0.00002 0.00000 0.00003 -0.00008 -0.00006 -0.00003 0.00001 0.00003 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00003 0.00004 0.00005 0.00007 0.00005 0.00007 0.00005 -0.00004 -0.00003 -0.00006 -0.00004 2.86999 2.80971 2.80415 2.79696 2.79633 2.78519 2.95119 2.94867 2.94125 2.92988 2.93142 2.98130 2.10913 2.91983 2.08825 2.09542 2.92121 2.09478 2.08712 2.09089 2.09035 2.09126 2.09078 2.93903 2.93582 2.93842 2.68574 2.68999 2.90814 2.10796 2.08383 2.91075 2.08383 2.10966 2.09244 2.09119 2.08767 2.08885 2.08818 2.09131 2.08771 2.09125 2.09259 2.11997 2.09176 2.09192 2.12032 2.66997 2.06860 2.66745 2.06942 2.08840 2.11749 2.08832 2.66946 2.07176 2.67082 2.07167 2.07070 2.01696 2.04972 1.89979 1.92415 1.96509 1.96680 1.89586 1.92363 1.93102 1.83468 1.95109 1.92521 1.89167 1.99049 1.87029 1.99349 1.86548 1.84386 1.97233 1.94846 1.87434 1.89621 1.91730 1.85123 1.98380 1.86151 1.95031 1.91059 1.90816 1.84336 1.95889 1.92868 1.91048 1.89301 1.89063 1.88007 1.95184 1.90934 1.92863 1.90536 1.89114 1.87582 1.91212 1.95942 1.91488 1.89765 1.88007 1.89792 2.12917 2.10779 2.04413 1.92343 1.95097 1.91582 1.89739 1.89233 1.88252 1.91823 1.91852 1.95712 1.88749 1.89073 1.89013 1.93827 1.92610 1.95459 1.88190 1.88515 1.87505 1.94986 1.94875 1.92121 1.88452 1.87791 1.87867 1.95361 1.92513 1.93949 1.87552 1.88546 1.88188 1.93020 1.94448 1.89685 1.89757 1.90789 1.88609 1.93124 1.89693 1.94615 1.90832 1.89441 1.88601 2.12223 2.09509 2.06581 2.12213 2.09573 2.06524 1.91414 1.97856 1.91483 1.88400 1.88496 1.88481 2.10072 2.08775 2.09471 2.10065 2.08740 2.09513 2.07649 2.10373 2.10296 1.11428 3.11568 -1.03351 -2.88798 -0.88658 1.24740 -2.89019 1.28096 -0.80720 1.04247 -1.06957 3.12547 2.90517 0.82967 -1.27390 -1.04430 -3.11980 1.05982 0.98907 -1.12348 3.08348 -3.08136 1.08928 -0.98695 -0.99462 -3.09024 1.11575 3.07676 0.98114 -1.09606 1.01587 -1.09111 3.08355 -3.07754 1.09866 -1.00986 1.06160 -1.08212 -3.10437 -0.99711 -3.14084 1.12010 -3.08592 1.05354 -0.96871 -1.04159 3.13453 1.12825 0.99825 -1.10882 -3.11510 3.10419 0.99712 -1.00916 1.69337 -1.37673 -0.42206 2.79103 -2.45676 0.75633 -0.95369 -3.06917 1.14618 3.08783 0.97235 -1.09548 1.05380 -1.06169 -3.12951 0.94358 -1.16947 3.05184 -3.09964 1.07049 -0.99138 -1.06705 3.10309 1.04121 -1.04690 1.06330 -3.10745 3.04749 -1.12550 0.98694 1.00242 3.11261 -1.05813 1.03627 -3.11106 -1.07507 -3.07440 -0.93854 1.09745 -1.05647 1.07938 3.11538 -1.02705 1.08831 3.12622 1.05222 -3.11561 -1.07770 3.06373 -1.10411 0.93381 -0.94803 -3.03403 1.16117 -3.09524 1.10196 -0.98604 1.13408 -0.95191 -3.03991 1.04266 -1.06980 3.12791 -3.12201 1.04871 -1.03677 -1.07951 3.09121 1.00574 -1.18578 3.01011 0.92400 3.01705 0.92976 -1.15636 0.96335 -1.12394 3.07313 -3.07835 0.07487 -0.00577 -3.13574 3.07725 -0.07792 0.00378 3.13180 -1.02132 1.11883 -3.10910 1.12245 -3.02058 -0.96532 -3.11854 -0.97839 1.07687 1.03036 3.11915 -1.11044 3.12482 -1.06958 0.98402 -1.11339 0.97539 3.02899 0.00458 -3.13451 3.13473 -0.00435 -0.00057 3.13775 -3.12881 0.00950 -0.00114 -3.13988 3.13793 -0.00081 -0.00082 3.13792 -3.13912 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.006598 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.293448e-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 R59 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 3 11 12 16 17 20 5 6 10 7 8 9 24 7 25 26 8 27 28 29 30 31 32 13 14 15 18 19 16 33 34 17 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 21 50 22 51 52 53 54 23 55 23 56 57 1.5188 1.4868 1.4839 1.4801 1.4798 1.4739 1.5617 1.5603 1.5564 1.5505 1.5513 1.5777 1.1161 1.5451 1.1051 1.1088 1.5458 1.1085 1.1045 1.1064 1.1062 1.1067 1.1064 1.5553 1.5536 1.555 1.4213 1.4235 1.5389 1.1155 1.1027 1.5403 1.1027 1.1164 1.1073 1.1066 1.1047 1.1054 1.105 1.1067 1.1048 1.1066 1.1074 1.1218 1.1069 1.107 1.122 1.4129 1.0947 1.4116 1.0951 1.1051 1.1205 1.1051 1.4126 1.0963 1.4134 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A110 A111 A112 A113 A114 3 3 11 16 16 17 1 1 1 5 5 6 7 7 7 8 8 9 3 3 3 7 7 25 3 3 3 8 8 27 4 4 4 5 5 29 4 4 4 6 6 31 4 4 4 13 13 14 3 3 18 1 1 1 16 16 33 1 1 1 17 17 35 9 9 9 37 37 38 9 9 9 40 40 41 9 9 9 43 43 44 2 2 2 11 11 46 2 2 2 12 12 48 10 10 21 10 10 22 2 2 2 52 52 53 18 18 23 19 19 23 21 21 22 1 1 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 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 17 20 20 5 6 10 6 10 10 8 9 24 9 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 15 14 15 15 18 19 19 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 11 46 47 46 47 47 12 48 49 48 49 49 21 50 50 22 51 51 52 53 54 53 54 54 23 55 55 23 56 56 22 57 57 115.5717 117.4177 108.847 110.2441 112.5953 112.6933 108.6419 110.201 110.6368 105.116 111.7944 110.3049 108.3856 114.0497 107.1603 114.2155 106.8835 105.6445 113.0058 111.6425 107.3921 108.6428 109.8545 106.0637 113.6587 106.6609 111.7425 109.4761 109.3239 105.6187 112.2385 110.5068 109.4653 108.4569 108.3259 107.718 111.8358 109.3996 110.5024 109.1692 108.3501 107.4734 109.5624 112.2654 109.7147 108.7271 107.7179 108.74 121.9912 120.7699 117.1187 110.2073 111.7829 109.7726 108.7087 108.4179 107.8606 109.9119 109.924 112.1324 108.1438 108.3317 108.2926 111.0571 110.357 111.9889 107.8243 108.0114 107.4316 111.7202 111.6572 110.0744 107.9742 107.5968 107.64 111.9324 110.3018 111.1268 107.4588 108.029 107.8234 110.5905 111.4139 108.6823 108.7236 109.313 108.0626 110.6488 108.6871 111.5096 109.3379 108.5419 108.0595 121.5958 120.0417 118.3592 121.5904 120.0773 118.3279 109.672 113.3666 109.7124 107.9441 107.9987 107.9903 120.3628 119.618 120.0191 120.3585 119.5984 120.0428 118.9731 120.5353 120.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 17 17 17 20 20 20 16 16 16 20 20 20 16 16 16 17 17 17 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 8 8 8 9 9 9 24 24 24 7 7 7 9 9 9 24 24 24 7 7 7 8 8 8 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 14 14 14 15 15 15 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 14 3 3 19 19 3 3 18 18 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 10 10 50 50 10 10 51 51 18 18 55 55 19 19 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 6 10 5 6 10 16 33 34 16 33 34 17 35 36 17 35 36 11 46 47 11 46 47 12 48 49 12 48 49 52 53 54 52 53 54 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 18 19 18 19 18 19 5 29 30 5 29 30 5 29 30 6 31 32 6 31 32 6 31 32 13 14 15 13 14 15 13 14 15 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 21 50 21 50 22 51 22 51 2 46 47 2 46 47 2 46 47 2 48 49 2 48 49 2 48 49 23 55 23 55 23 56 23 56 22 57 22 57 21 57 21 63.7699 178.439 -59.3061 -165.563 -50.8938 71.3611 -165.6293 73.3621 -46.2837 59.7239 -61.2848 179.0694 166.4717 47.5518 -72.9677 -59.8286 -178.7485 60.732 56.6755 -64.3669 176.6742 -176.5356 62.422 -56.5368 -56.9919 -177.0598 63.9243 176.2738 56.206 -62.8099 58.2037 -62.5184 176.6715 -176.3271 62.9509 -57.8592 60.8013 -62.0254 -177.8896 -57.1434 -179.9702 64.1656 -176.822 60.3512 -55.513 -59.6729 179.5918 64.6366 57.2121 -63.5233 -178.4784 177.8767 57.1414 -57.8138 96.9683 -78.9294 -24.2603 159.8421 -140.8377 43.2646 -54.6243 -175.8293 65.6933 176.939 55.734 -62.7434 60.3963 -60.8088 -179.2861 54.0517 -67.0216 174.8438 -177.6053 61.3214 -56.8132 -61.1497 177.777 59.6424 -59.9997 60.9088 -178.0611 174.5903 -64.5012 56.5289 57.4195 178.328 -60.6419 59.3691 -178.2557 -61.6067 -176.1512 -53.776 62.873 -60.537 61.8381 178.4871 -58.8524 62.3543 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 1 -0.3863 0.3699 -0.0018 0.5349 -146.1847 -140.6551 -135.5217 -2.7577 0.0695 0.0523 -5.3975 0.1320 5.2655 -2.7577 0.0695 0.0523 53.3353 16.6684 0.9122 26.3490 -36.6131 0.8267 37.6340 -7.0156 0.0495 0.2256 -6766.1132 -3727.0480 -1142.7574 -174.0056 11.9740 90.0942 11.4596 10.2922 11.2287 -1706.4577 -1308.8155 -796.6845 4.2910 2.4560 -8.4745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:13,14,15,20,23,21,22,18,19,7,8,5,6,16,17,11,12,4,10,9,3,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,19.3/rA:57NNCCCCCCCC3CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s3;s1;s1;s9;s9;s9;s2s11;s2s12;s10;s10;s2;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3047829 0.1844966 0.1358862 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= 285 286 286 286 286 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 21321 NPrTT= 105696 LenC2= 19020 LenP2D= 58840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 284 284 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -928.310256664778 -928.468156267747 -0.157899602969 -928.796881465454 -0.328725197708 -928.798566533063 -0.001685067609 -928.804801766900 -0.006235233837 -928.805050490370 -0.000248723471 -928.805072688397 -0.000022198027 -928.804969208857 0.000103479540 -928.804977963907 -0.000008755050 -928.804974180660 0.000003783247 -928.804979510669 -0.000005330009 -928.804979611937 -0.000000101268 -928.804979614392 -0.000000002455 -928.804979614623 -0.000000000231 -928.804979614687 -0.000000000064 -928.804979615 15 9.242973240896e+02 -6.347281551808e+03 2.398558068760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 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. -1.51985241e-01 1.45536582e-01 -7.10900613e-04 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 7 7 6 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 0.010563742 0.002162364 -0.000099820 -0.015932272 0.008592493 0.000019444 -0.002144790 -0.009959359 0.000116374 -0.001658152 0.004235056 -0.000063967 0.001480984 0.002208346 0.003123207 0.001463098 0.002151142 -0.003168224 -0.001041259 0.001797062 0.003395427 -0.001070900 0.001749084 -0.003403897 -0.004295416 -0.004645120 0.000056369 -0.012046640 0.004827671 -0.000001106 -0.008728573 0.004414571 0.000826502 -0.008751483 0.004367047 -0.000821240 0.000595585 0.002179472 0.000257537 0.002530597 0.001293962 -0.000014468 0.000589909 0.002182050 -0.000303545 0.012641141 -0.004421471 -0.000947183 0.012641109 -0.004453538 0.000911135 0.000437152 0.000966227 0.007704442 0.000387353 0.000838033 -0.007725370 0.015336638 -0.009233094 0.000008238 0.003567550 -0.001333135 0.008630703 0.003482622 -0.001465905 -0.008657687 0.008988421 -0.005202308 0.000027979 0.000114331 0.001882414 -0.000020260 -0.002697718 -0.002793884 -0.001235756 0.000468089 -0.000264019 -0.001164573 0.000471331 -0.000230190 0.001174658 -0.002665613 -0.002732791 0.001275156 0.001384634 -0.001551410 0.000848842 0.001044836 -0.002244287 -0.000880509 0.001091939 -0.002215497 0.000917830 0.001380993 -0.001566875 -0.000819677 0.000468087 0.001049521 -0.001772975 0.002194072 0.004217869 -0.004143815 0.002228299 0.004266971 0.004065593 0.000477654 0.001082656 0.001756435 0.000576937 -0.008676464 -0.000328371 -0.007439021 0.002996257 -0.001082819 0.001648757 0.002526479 0.005497629 0.002028210 0.002516929 -0.005620520 0.002077426 0.002602602 0.005562691 -0.007872612 0.001403220 0.000014084 0.001595168 0.002415227 -0.005566047 -0.007432314 0.003013449 0.001082140 0.000582392 -0.008666953 0.000482128 -0.004021950 0.000874751 -0.002393492 -0.000178599 -0.000404216 -0.001811757 -0.000164105 -0.000368945 0.001822049 -0.004008648 0.000912662 0.002421831 -0.000809411 -0.000467424 0.002536790 -0.000799846 -0.000522845 -0.002520210 0.000311949 0.000775263 0.002610856 -0.010839049 0.001759741 0.000034097 0.000288833 0.000727467 -0.002628475 0.002277056 -0.001254950 0.004597080 0.002243042 -0.001332190 -0.004588801 0.004938433 -0.002981189 0.000007316 0.015932272 0.004253868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.813336764843 -928.813475814514 -0.000139049670 -928.813477328478 -0.000001513964 -928.813234610054 0.000242718424 -928.813241441726 -0.000006831672 -928.813240081838 0.000001359888 -928.813241848116 -0.000001766279 -928.813241861773 -0.000000013657 -928.813241862157 -0.000000000383 -928.813241862318 -0.000000000161 -928.813241862339 -0.000000000021 -928.813241862 11 9.237324962077e+02 -6.321801341010e+03 2.386131112557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288652 IEndB= 288652 NGot= 939524096 MDV= 939341187 LenX= 939341187 LenY= 939251942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 -13.981923 -13.981134 -9.935587 -9.910286 -9.909658 -9.907931 -9.906380 -9.904785 -9.904574 -9.903320 -9.900244 -9.900142 -9.899495 -9.896578 -9.896368 -9.887219 -9.886308 -9.884868 -9.877914 -9.875553 -9.872493 -9.872357 -9.871130 -0.849895 -0.815772 -0.767664 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.26889 0.51265 0.27016 0.51283 0.26617 0.51096 0.28447 0.51343 0.26741 0.51120 0.28242 0.51127 0.27930 0.50890 0.31247 0.51532 0.28017 0.51535 0.28104 0.50858 0.31248 0.51938 0.25280 0.51906 0.26319 0.51317 0.26479 0.50874 0.30585 0.51320 0.26533 0.51680 0.26136 0.51688 0.26041 0.51621 0.25700 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 N N C 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 -0.173155 -0.050959 0.356344 0.042657 -0.556164 -0.572256 -0.493150 -0.494700 0.332180 0.428179 -0.349905 -0.372933 -0.750702 -0.756354 -0.754036 -0.398250 -0.396552 -0.368819 -0.343458 -0.615037 -0.272395 -0.282490 -0.243467 0.169845 0.183974 0.217834 0.224528 0.196110 0.195910 0.225837 0.221265 0.202324 0.212797 0.193367 0.204411 0.214874 0.208898 0.206451 0.217757 0.217192 0.221006 0.204571 0.219152 0.206377 0.209433 0.178629 0.204509 0.203612 0.178938 0.227817 0.217749 0.222043 0.185408 0.221474 0.221838 0.222703 0.226788 0.00000 -1.63546237e-01 1.30260330e-01 6.59004854e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4157 0.3311 0.0168 0.5317 -145.2597 -141.6035 -135.7410 -2.3377 0.2675 -0.7590 -4.3916 -0.7354 5.1270 -2.3377 0.2675 -0.7590 53.7593 19.0850 -0.2921 24.4659 -35.2517 -0.7740 36.0891 -6.5223 4.2889 -0.0984 -6805.8965 -3828.5151 -1137.3697 -43.5870 -17.6761 238.3465 28.4896 -11.6714 34.8213 -1731.3669 -1323.3907 -803.5214 20.0336 14.4906 36.1090 0 -928.8132419 6.852E-9 1.173E-5 -3.265072,-0.5467642,3.8118362,-1.7380252,0.1988802,-0.5642967 C01 [X(C21H34N2)] -0.1635462 0.1302603 0.00659 @ -0.000015969 -0.000016562 0.000014553 -0.000021559 0.000016491 -0.000002362 0.000019362 0.000005430 -0.000002629 0.000004750 0.000011230 -0.000005757 0.000024257 0.000026835 0.000021650 0.000005887 0.000007479 -0.000020742 -0.000023705 0.000011595 -0.000005653 -0.000016054 -0.000004095 -0.000005098 0.000010759 -0.000009256 -0.000014489 0.000015230 -0.000002082 0.000029258 0.000008830 0.000001184 0.000024869 0.000008547 0.000007209 -0.000027042 0.000012975 -0.000002444 -0.000003962 0.000003806 -0.000004651 -0.000013265 0.000010502 -0.000011352 -0.000016148 0.000013301 0.000004762 -0.000017442 0.000018666 -0.000007118 -0.000000282 0.000002487 0.000008835 0.000000802 0.000018100 0.000003022 0.000021224 0.000011962 -0.000001510 -0.000010701 0.000002049 0.000010023 0.000006921 0.000000998 0.000001733 0.000033342 -0.000012050 0.000010750 0.000025382 0.000004242 -0.000008928 0.000001870 -0.000004323 0.000005855 -0.000000075 0.000001042 0.000001321 0.000002175 0.000002731 -0.000004493 0.000008226 -0.000002396 -0.000019470 0.000013325 -0.000019102 0.000003730 0.000000481 -0.000007130 -0.000004294 -0.000013097 0.000003255 -0.000010756 0.000001917 -0.000000222 -0.000013745 -0.000001570 -0.000004919 0.000004706 0.000000395 -0.000015387 0.000001415 -0.000003213 -0.000000267 -0.000006613 0.000005825 0.000004642 0.000002176 0.000006823 0.000000886 0.000000250 -0.000008071 -0.000006090 -0.000001264 -0.000013336 -0.000002025 0.000000762 -0.000008389 -0.000000129 -0.000011056 -0.000015413 -0.000008138 -0.000005600 -0.000014901 -0.000005036 -0.000000473 -0.000019335 0.000004632 -0.000014349 -0.000007902 -0.000001346 -0.000011479 -0.000013535 0.000008782 -0.000010033 -0.000004528 -0.000019554 0.000009283 -0.000014581 -0.000012366 0.000004060 -0.000006203 -0.000000062 -0.000010609 -0.000001809 -0.000008679 0.000001546 -0.000002183 -0.000005397 0.000016396 0.000013745 0.000013181 -0.000010500 0.000019439 -0.000013916 0.000003550 -0.000013215 -0.000015470 0.000002818 -0.000014130 -0.000007734 -0.000003380 -0.000006770 -0.000000197 0.000014738 0.000022549 0.000010271 -0.000001124 0.000024927 0.000003093 0.000008051 0.000028128 280.23809999999986 AuxInfo=1/0/N:13,14,15,20,23,21,22,18,19,7,8,5,6,16,17,11,12,4,10,9,3,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,19.3/rA:57NNCCCCCCCC3CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s3;s1;s1;s9;s9;s9;s2s11;s2s12;s10;s10;s2;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000210744 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:13,14,15,20,23,21,22,18,19,7,8,5,6,16,17,11,12,4,10,9,3,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,19.3/rA:57NNCCCCCCCC3CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s3;s1;s1;s9;s9;s9;s2s11;s2s12;s10;s10;s2;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32187.inp" -scrdir="/scratch/" chk=000210744-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 000210744 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 14 14 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000743 0.000126 0.089127 0.022919 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.875324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.1245087390 298 688 298 87 87 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 57 57 57 1.00e+00 60 F C21H34N2 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 0 280.23809999999986 AuxInfo=1/0/N:13,14,15,20,23,21,22,18,19,7,8,5,6,16,17,11,12,4,10,9,3,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,19.3/rA:57NNCCCCCCCC3CCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s3;s1;s1;s9;s9;s9;s2s11;s2s12;s10;s10;s2;s18;s19;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3047829 0.1844966 0.1358862 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= 21321 NPrTT= 105696 LenC2= 19020 LenP2D= 58840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.36D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 283 284 284 284 284 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -928.333932031326 -928.483174365493 -0.149242334167 -928.804269993609 -0.321095628116 -928.806243957089 -0.001973963479 -928.813382429439 -0.007138472351 -928.813638770476 -0.000256341037 -928.813658468422 -0.000019697946 -928.813231135386 0.000427333036 -928.813238625174 -0.000007489788 -928.813235355483 0.000003269691 -928.813239775142 -0.000004419659 -928.813239861495 -0.000000086353 -928.813239863388 -0.000000001894 -928.813239863587 -0.000000000199 -928.813239863537 0.000000000050 -928.813239863625 -0.000000000089 -928.813239864 16 9.237325206893e+02 -6.321801007860e+03 2.386130738568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289156 IEndB= 289156 NGot= 939524096 MDV= 939340683 LenX= 939340683 LenY= 939251438 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523224 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= 790000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.10D+02 6.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 6.41D+01 1.74D+00. 171 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.97D-01 4.57D-02. 171 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 4.86D-05 6.22D-04. 72 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.18D-08 1.03D-05. 3 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.09D-12 6.14D-08. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 6.36D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 760 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.675 22.499 223.837 -1.021 5.017 211.019 416.945 45.854 347.294 -4.890 16.708 409.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12002.600S 2017-11-20T21:28:38.000+01:00 -13.98195 -13.98114 -9.93560 -9.91028 -9.90966 -9.90794 -9.90638 -9.90479 -9.90457 -9.90331 -9.90025 -9.90014 -9.89950 -9.89657 -9.89637 -9.88723 -9.88632 -9.88488 -9.87792 -9.87557 -9.87249 -9.87236 -9.87111 -0.84990 -0.81578 -0.76766 -0.74980 -0.71954 -0.68365 -0.67972 -0.66896 -0.65877 -0.64787 -0.62535 -0.60529 -0.60520 -0.57129 -0.56968 -0.54801 -0.54608 -0.52230 -0.51829 -0.49912 -0.47478 -0.46471 -0.45662 -0.43550 -0.41591 -0.40876 -0.40653 -0.40386 -0.39937 -0.39358 -0.39108 -0.38274 -0.37666 -0.37149 -0.37039 -0.36871 -0.36502 -0.36355 -0.34622 -0.33543 -0.33089 -0.32973 -0.32650 -0.31854 -0.31847 -0.31275 -0.31132 -0.30858 -0.30284 -0.29750 -0.29495 -0.29093 -0.28835 -0.28603 -0.28345 -0.27518 -0.26854 -0.25713 -0.24661 -0.23790 -0.21943 -0.21526 -0.15781 -0.15481 -0.03256 -0.03132 0.06455 0.07359 0.08138 0.08831 0.09340 0.09633 0.10106 0.10583 0.10936 0.11309 0.11816 0.11951 0.12543 0.12885 0.13160 0.13216 0.13452 0.13594 0.13803 0.14429 0.14937 0.15100 0.15191 0.15663 0.16159 0.16416 0.16783 0.17132 0.17438 0.17633 0.17678 0.18303 0.18494 0.18818 0.19086 0.19649 0.19942 0.20570 0.21021 0.21072 0.21369 0.21550 0.21869 0.22470 0.22976 0.23268 0.23478 0.24303 0.24529 0.24773 0.25519 0.25696 0.25932 0.26470 0.26591 0.28035 0.28690 0.29318 0.29677 0.29895 0.30564 0.30764 0.31426 0.31868 0.32363 0.33053 0.33557 0.33840 0.34289 0.34618 0.35126 0.35786 0.36088 0.36926 0.37178 0.37430 0.38017 0.38422 0.38670 0.39220 0.40021 0.40190 0.40500 0.41311 0.41636 0.42270 0.42524 0.43115 0.43214 0.44127 0.44783 0.45882 0.46407 0.47428 0.48364 0.48587 0.49051 0.49402 0.50529 0.51591 0.52583 0.53588 0.54400 0.55011 0.55519 0.57184 0.59202 0.59324 0.60441 0.60985 0.61369 0.61776 0.63769 0.64313 0.66125 0.66359 0.70199 0.71109 0.72245 0.73399 0.77029 0.77650 0.80349 0.83108 0.84075 0.85604 0.87883 0.88719 0.89875 0.91033 0.91916 0.92528 0.94397 0.94649 0.94877 0.95712 0.96614 0.97619 0.98545 0.99442 1.00252 1.01862 1.02155 1.02551 1.04589 1.05316 1.05402 1.06056 1.06963 1.08408 1.08767 1.09480 1.11638 1.12405 1.12631 1.12977 1.13228 1.14815 1.15509 1.15822 1.16437 1.17045 1.17545 1.21917 1.22409 1.23692 1.24508 1.25128 1.25478 1.29018 1.29221 1.29963 1.31415 1.31963 1.34349 1.35178 1.35736 1.37644 1.42426 1.48299 1.52525 1.54139 1.54734 1.55685 1.58166 1.66012 22.35439 22.50146 22.51342 22.56291 22.56844 22.59278 22.59593 22.61666 22.64567 22.65090 22.65976 22.66388 22.66491 22.68461 22.69778 22.70388 22.70977 22.72532 22.75605 22.76471 22.79382 31.53916 31.60301 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 N N C 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 -0.173316 -0.051004 0.355835 0.042215 -0.555869 -0.572357 -0.493271 -0.494269 0.332274 0.428343 -0.349897 -0.372518 -0.750791 -0.756004 -0.754079 -0.398150 -0.396533 -0.368780 -0.343391 -0.615034 -0.272361 -0.282545 -0.243509 0.169903 0.183967 0.217835 0.224597 0.196113 0.195960 0.225909 0.221200 0.202280 0.212791 0.193371 0.204306 0.214769 0.208905 0.206473 0.217764 0.217086 0.220924 0.204515 0.219155 0.206395 0.209433 0.178604 0.204485 0.203580 0.178925 0.227816 0.217669 0.222049 0.185424 0.221480 0.221832 0.222687 0.226808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N C C C C C C C C C C C C C C C C C C C C C -0.173316 -0.051004 0.355835 0.212119 -0.154067 -0.151646 -0.071402 -0.070788 0.332274 0.428343 0.056265 0.046557 -0.117649 -0.113479 -0.119096 -0.015062 -0.014027 -0.140964 -0.125722 0.013919 -0.050529 -0.059858 -0.016701 0.00000 1.74321210e-01 1.14672573e-01 -1.11939980e-02 2.70674590e+02 2.24994675e+01 2.23836628e+02 -1.02145709e+00 5.01726792e+00 2.11018529e+02 -15.6726 -12.6201 -5.2818 -0.0006 -0.0006 -0.0001 18.9533 30.1549 31.3985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1007 30.0784 31.3638 50.5148 63.6835 96.1151 108.0604 135.4985 149.1078 180.5594 201.7506 202.4650 216.9352 224.1447 231.1735 236.4977 246.4666 250.6999 287.6713 299.8754 301.6247 331.2167 336.4933 350.8966 355.2942 374.0965 383.3199 401.9963 413.3653 424.7895 444.7186 464.4761 471.7150 482.9049 500.1669 521.9378 540.2120 590.1533 617.9871 631.7167 682.3488 701.8627 739.2638 757.1622 763.0921 782.5033 794.1618 843.8497 848.4233 849.4956 890.2910 914.6220 916.3622 919.5034 922.3246 927.7602 932.2876 940.2522 960.6947 964.8764 971.4514 990.4021 991.3949 1003.1079 1009.8916 1018.7049 1021.2308 1032.0259 1048.7754 1061.9102 1067.3261 1077.4296 1081.6280 1089.2512 1093.2903 1117.9669 1131.4338 1135.8468 1145.6249 1147.9211 1165.2169 1172.5451 1177.8533 1188.5096 1193.3770 1200.1158 1215.8784 1228.3214 1239.8115 1255.2280 1258.0987 1278.4874 1283.1179 1287.0445 1303.4202 1305.7296 1314.7586 1315.6935 1328.1268 1335.8784 1343.0644 1347.5597 1350.8274 1366.5676 1369.9460 1372.7846 1373.7144 1374.4935 1374.8853 1400.0018 1428.7781 1432.2725 1447.1884 1451.3359 1454.8198 1457.6880 1459.0184 1460.9465 1465.5728 1467.1932 1467.5028 1470.7121 1475.3377 1480.5530 1480.7324 1482.9544 1485.9824 1486.7623 1497.2993 1584.2993 1608.4469 2832.2689 2837.1972 2857.6452 2892.9066 2905.4155 2910.1507 2964.0785 2966.7314 2974.7191 2979.5444 2984.2840 2986.9159 2991.1304 3015.2054 3017.4782 3021.5933 3035.0785 3041.0911 3045.2649 3049.4762 3055.6257 3059.9340 3062.0958 3065.4205 3065.7760 3066.0139 3071.3551 3073.5047 3074.5917 3118.3111 3126.1086 3142.8451 3149.2040 3162.2576 3.4206 3.7975 2.5181 4.1471 2.8616 3.6153 3.5672 2.1544 2.9909 1.5404 3.1873 1.9166 3.8934 1.3600 1.1116 1.7604 1.8674 1.6349 1.8213 2.0881 2.7672 2.2239 2.3521 2.6676 2.6380 2.0355 2.7912 2.7852 2.2278 2.5959 2.6265 2.9654 1.9461 2.8239 3.0834 2.6388 2.8536 2.8572 6.3251 3.7791 3.1788 1.6113 2.9055 3.4737 2.2196 1.5204 2.4825 2.0978 1.4137 1.5368 2.4411 1.7344 1.9145 1.6685 1.7046 2.0913 1.2610 1.5972 2.8133 2.2609 1.4127 4.4638 1.4088 1.6730 2.0723 2.2193 1.5130 2.0717 1.6005 2.1477 1.7980 2.0588 1.6750 1.7059 1.7432 1.9547 3.7708 1.8704 1.9182 2.7479 1.8268 1.0612 3.1123 2.0349 1.0865 1.1729 1.9850 2.4419 2.4884 1.6167 1.7073 1.3651 1.5111 1.6014 1.3485 1.3227 1.3583 1.3778 1.3193 1.3107 1.4230 1.3929 1.4846 1.4349 1.5153 1.2174 1.4321 4.0063 1.2072 1.2096 1.1679 2.2510 1.0871 1.0782 1.0813 1.0680 1.0660 1.0743 1.0508 1.0826 1.0516 1.0981 1.1224 1.0534 1.0551 1.9136 1.0636 1.1043 1.0573 5.7594 5.9924 1.0705 1.0655 1.0605 1.0695 1.0692 1.0816 1.0355 1.0355 1.0369 1.0608 1.0586 1.0616 1.0635 1.0725 1.0876 1.0896 1.0968 1.0984 1.1007 1.1017 1.0995 1.0989 1.0876 1.0891 1.0995 1.0982 1.0980 1.1009 1.0984 1.0841 1.0876 1.0915 1.0945 1.1008 0.0006 0.0020 0.0015 0.0062 0.0068 0.0197 0.0245 0.0233 0.0392 0.0296 0.0764 0.0463 0.1080 0.0403 0.0350 0.0580 0.0668 0.0605 0.0888 0.1106 0.1483 0.1437 0.1569 0.1935 0.1962 0.1678 0.2416 0.2652 0.2243 0.2760 0.3061 0.3769 0.2551 0.3880 0.4545 0.4235 0.4907 0.5863 1.4232 0.8885 0.8720 0.4677 0.9356 1.1733 0.7615 0.5485 0.9225 0.8801 0.5995 0.6534 1.1400 0.8548 0.9472 0.8311 0.8544 1.0606 0.6457 0.8320 1.5298 1.2401 0.7855 2.5798 0.8158 0.9919 1.2452 1.3570 0.9297 1.3001 1.0373 1.4269 1.2068 1.4081 1.1546 1.1925 1.2276 1.4394 2.8441 1.4217 1.4833 2.1334 1.4613 0.8596 2.5440 1.6936 0.9116 0.9953 1.7290 2.1707 2.2537 1.5008 1.5922 1.3147 1.4658 1.5629 1.3498 1.3287 1.3833 1.4052 1.3711 1.3781 1.5123 1.4903 1.5961 1.5788 1.6756 1.3517 1.5923 4.4594 1.3445 1.3969 1.4047 2.7207 1.3414 1.3380 1.3484 1.3371 1.3370 1.3509 1.3298 1.3731 1.3344 1.3994 1.4394 1.3605 1.3629 2.4795 1.3838 1.4382 1.3966 8.5173 9.1340 5.0596 5.0536 5.1026 5.2737 5.3179 5.3968 5.3603 5.3699 5.4061 5.5489 5.5547 5.5804 5.6062 5.7448 5.8347 5.8614 5.9526 5.9850 6.0143 6.0360 6.0483 6.0623 6.0085 6.0299 6.0884 6.0827 6.1028 6.1272 6.1177 6.2112 6.2620 6.3521 6.3953 6.4855 0.0416 0.0275 0.0082 0.2438 0.0339 0.2634 0.1860 0.1579 1.4729 0.0263 0.6584 0.0388 1.1018 0.0169 0.0077 0.2106 0.2248 0.0321 1.4598 0.1981 0.1721 0.3613 16.4888 4.0272 0.3741 1.4281 2.0266 0.0439 4.9928 0.1121 1.8162 0.5539 1.4001 0.1852 0.4775 2.7133 17.8266 7.0239 0.0259 1.4728 9.9236 55.8294 5.7040 11.8771 25.2549 0.4078 2.8416 4.5646 1.3574 0.1248 4.1170 0.6849 0.0374 5.6338 1.8399 2.4286 0.1822 5.2127 34.1932 2.0603 0.0206 0.8624 0.0372 34.4542 12.7136 23.0970 2.9373 2.0590 2.2297 1.8269 5.9348 2.7759 2.5144 13.1687 0.0544 8.8317 24.3479 1.0523 0.9600 37.3981 4.4325 0.0982 15.2482 14.4817 0.7203 6.4946 0.1552 8.3925 22.5830 0.8321 0.9334 1.3784 12.3800 22.4252 2.4848 7.9207 2.0935 0.5242 2.6340 0.1377 0.1685 6.1416 0.7901 4.9752 7.7059 20.5024 2.8595 0.5931 30.2238 18.0467 1.0455 6.5295 4.7211 0.0638 0.8855 2.1898 22.9332 6.6379 3.5244 14.9413 0.3846 23.4974 1.1618 8.0970 10.9244 24.8523 5.8848 18.5344 35.9739 2.0605 11.4461 54.7116 54.6982 201.1092 55.0939 91.2956 31.7585 26.1591 41.1496 9.4071 13.3513 58.0831 64.1521 6.1414 44.0007 52.6273 65.3514 38.1556 11.0696 7.6339 81.0953 0.6444 60.5128 49.8344 20.1795 17.0368 75.8090 72.9164 27.2877 64.9599 3.4763 3.4203 28.7152 45.2765 19.8127 7 7 6 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 0.02 -0.01 0.00 -0.04 -0.02 -0.04 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.04 0.03 0.02 0.02 0.02 0.01 -0.04 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.09 -0.01 -0.05 -0.08 -0.02 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.06 0.01 0.04 0.01 0.07 0.00 -0.01 -0.11 -0.02 0.01 -0.07 0.19 -0.02 0.07 -0.16 0.05 -0.06 -0.02 -0.02 -0.08 0.22 -0.02 0.06 -0.13 0.04 -0.02 0.06 0.01 0.02 -0.01 0.04 0.01 -0.07 0.02 0.01 -0.04 0.06 0.02 0.01 0.05 0.03 0.04 0.02 0.01 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