Gaussian 09 GINC-KIMIK2027 CBGUSER 000142309 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-977.inp" -scrdir="/scratch/" chk=000142309.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 000142309 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 7 10 8 9 10 5 6 8 11 5 7 9 12 23 24 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.4768 1.4754 1.4752 1.4753 1.4767 1.4753 1.5552 1.5605 1.5556 1.5353 1.5553 1.5556 1.5604 1.5353 1.0982 1.0983 1.0982 1.0984 1.0987 1.0973 1.0987 1.0974 1.0983 1.0985 1.0981 1.0982 1.3954 1.3953 1.3954 1.3953 1.3948 1.0861 1.3949 1.0861 1.3949 1.084 1.395 1.0839 1.3948 1.0861 1.3948 1.0862 1.3948 1.0862 1.3948 1.0862 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 2 2 33 3 3 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 9 10 10 6 8 11 8 11 11 7 9 12 9 12 12 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 2 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 109.6695 109.0237 109.3473 109.6706 109.342 109.0194 106.9881 108.3416 110.0286 106.7322 114.1002 110.4223 108.3432 106.9858 110.0256 106.7328 110.4223 114.1033 110.2881 111.268 109.0138 109.0169 111.2679 105.9173 111.9181 108.5908 107.8935 111.0879 110.8281 106.3022 111.3133 109.3782 108.5539 110.3697 111.6616 105.3676 111.3177 109.3758 108.5537 110.3697 111.6571 105.3701 111.9264 108.5834 107.892 111.087 110.8307 106.3004 113.0646 109.6836 109.7075 109.7095 109.6825 104.6554 120.0301 120.0433 119.9266 120.0313 120.0462 119.9225 120.0389 121.509 118.4521 120.0353 121.5114 118.4533 120.0294 123.102 116.8685 120.0398 123.0972 116.8629 120.002 120.0182 119.9799 120.0058 120.0112 119.983 120.0101 120.0396 119.9503 119.9973 120.046 119.9568 119.9931 120.0007 120.0062 119.9993 120.0034 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 8 8 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 7 7 9 9 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 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 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 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 25 26 3 25 26 4 27 28 4 27 28 2 33 34 2 33 34 3 29 30 3 29 30 4 31 32 4 31 32 1 33 34 1 33 34 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 2 29 30 2 29 30 2 29 30 13 15 13 15 13 15 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 2 31 32 2 31 32 2 31 32 14 16 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 61.9333 -61.0587 -175.8813 -57.7623 179.2457 64.4231 -60.8079 176.9638 62.4834 58.6894 -63.5388 -178.0193 59.5886 -177.6172 -63.1884 -60.3064 62.4878 176.9166 -60.7984 176.972 62.4901 58.6913 -63.5383 -178.0203 61.9267 -61.0646 -175.8804 -57.7605 179.2482 64.4323 -60.3094 176.9107 62.4814 59.5812 -63.1987 -177.628 57.3156 178.4254 -65.1252 -57.4198 63.69 -179.8606 -178.2255 -57.1157 59.3337 -59.7432 61.8225 179.7652 56.0694 177.635 -64.4223 178.3208 -60.1136 57.8291 58.6598 -179.6867 -62.8377 -56.2432 65.4102 -177.7408 179.2211 -59.1254 57.7236 60.0037 -119.9904 -179.7484 0.2575 -59.5431 120.4628 -57.4206 -179.8635 63.6853 57.3151 -65.1278 178.421 -178.2256 59.3316 -57.1196 58.6626 -179.6841 -62.8353 -56.2389 65.4144 -177.7368 179.2212 -59.1254 57.7233 -59.7396 61.8217 179.7632 56.0741 177.6354 -64.4231 178.3279 -60.1108 57.8307 60.0004 -119.9869 -59.5465 120.4662 -179.7547 0.258 -179.9954 0.0466 -0.0013 -179.9593 179.9943 0.1363 0.0002 -179.8578 -179.9954 0.0457 -0.0082 -179.967 -179.9999 0.1296 0.0128 -179.8577 0.0029 -179.9974 179.9621 -0.0381 0.0006 -179.991 179.9607 -0.0309 -0.0007 -179.9634 179.866 -0.0967 -0.0099 -179.9741 179.8685 -0.0957 -0.0034 179.9936 179.9969 -0.0062 0.0023 -179.9991 179.9939 -0.0075 0.0023 -179.9947 179.965 -0.032 0.0024 -179.9963 179.9666 -0.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 14039 LenP2D= 45417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00299 0.00951 0.01107 0.01166 0.01334 0.01336 0.01382 0.01510 0.01689 0.01888 0.02151 0.02153 0.02153 0.02154 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02183 0.03449 0.04098 0.04274 0.04625 0.04785 0.04874 0.04897 0.04963 0.05126 0.05331 0.05668 0.05705 0.06246 0.06575 0.06702 0.07090 0.07166 0.07181 0.08069 0.08347 0.08701 0.08902 0.09213 0.09291 0.09362 0.09384 0.09436 0.09881 0.09907 0.10006 0.10193 0.10266 0.15002 0.15331 0.15555 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16081 0.21952 0.22000 0.22000 0.22004 0.22382 0.23466 0.23800 0.24368 0.24850 0.24995 0.25167 0.25623 0.25854 0.26883 0.28941 0.29633 0.30333 0.31238 0.31910 0.33223 0.33788 0.33824 0.33850 0.33856 0.33860 0.33872 0.33873 0.33884 0.33891 0.33976 0.33987 0.34035 0.34309 0.34638 0.35253 0.35258 0.35261 0.35262 0.35265 0.35272 0.35281 0.35522 0.35799 0.36255 0.41951 0.42119 0.42501 0.42873 0.45604 0.46412 0.46445 0.46477 0.46490 0.46508 0.47040 0.50488 RFO step: Lambda=-9.31734536D-08. 1 2 0.00127941 0.00000099 0.00000062 0.00000016 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 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 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 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2.66783 2.07154 2.66783 2.07154 2.07056 2.07056 1.92609 1.90257 1.90376 1.92609 1.90376 1.90257 1.87539 1.87748 1.94143 1.85768 1.97917 1.92781 1.87748 1.87539 1.94143 1.85768 1.92781 1.97917 1.94462 1.92725 1.90150 1.90150 1.92725 1.85991 1.95014 1.89205 1.87761 1.92909 1.92699 1.88591 1.94395 1.89630 1.89900 1.91640 1.92598 1.88083 1.94395 1.89629 1.89900 1.91640 1.92598 1.88083 1.95014 1.89205 1.87761 1.92909 1.92699 1.88591 1.96392 1.89721 1.89890 1.89890 1.89721 1.90715 2.09310 2.13737 2.05256 2.09310 2.13737 2.05256 2.11860 2.09172 2.07286 2.11860 2.09172 2.07286 2.11546 2.09908 2.06864 2.11546 2.09908 2.06864 2.09855 2.09000 2.09463 2.09855 2.09000 2.09463 2.10144 2.08814 2.09360 2.10144 2.08814 2.09360 2.07976 2.10111 2.10231 2.07976 2.10111 2.10231 1.06533 -1.06470 -3.10010 -1.02509 3.12806 1.09266 -1.05914 3.11097 1.06771 1.03056 -1.08252 -3.12578 1.04874 -3.12998 -1.05475 -1.05545 1.04901 3.12425 -1.05914 3.11097 1.06771 1.03056 -1.08252 -3.12578 1.06533 -1.06470 -3.10011 -1.02509 3.12806 1.09266 -1.05545 3.12425 1.04901 1.04874 -1.05475 -3.12999 0.99751 3.11313 -1.13306 -0.99650 1.11912 -3.12706 -3.10987 -0.99425 1.04274 -1.01794 1.09066 -3.10685 0.98928 3.09788 -1.09963 3.11240 -1.06218 1.02350 1.01422 3.11550 -1.09691 -0.99158 1.10971 -3.10271 3.13612 -1.04578 1.02499 0.99631 -2.16483 3.11246 -0.04868 -1.08731 2.03473 -0.99650 -3.12706 1.11912 0.99751 -1.13306 3.11313 -3.10987 1.04274 -0.99426 1.01422 3.11550 -1.09691 -0.99158 1.10970 -3.10271 3.13612 -1.04578 1.02499 -1.01794 1.09066 -3.10685 0.98928 3.09788 -1.09963 3.11240 -1.06218 1.02350 0.99633 -2.16482 -1.08729 2.03474 3.11249 -0.04867 3.12276 -0.02124 -0.00022 3.13897 -3.12405 0.02092 -0.00158 -3.13980 3.12275 -0.02124 -0.00021 3.13898 -3.12405 0.02092 -0.00159 -3.13980 0.00120 -3.14088 -3.13801 0.00309 0.00120 -3.14088 -3.13801 0.00309 0.00241 -3.13932 3.14069 -0.00105 0.00241 -3.13932 3.14069 -0.00105 -0.00039 3.14065 -3.14149 -0.00045 -0.00039 3.14065 -3.14150 -0.00045 -0.00139 3.14075 3.14035 -0.00069 -0.00139 3.14075 3.14035 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.004871 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 7 10 8 9 10 5 6 8 11 5 7 9 12 23 24 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.4936 1.4904 1.4936 1.4904 1.4936 1.4936 1.5644 1.5667 1.5759 1.5315 1.5644 1.5759 1.5667 1.5315 1.1076 1.1076 1.1073 1.107 1.1066 1.106 1.1066 1.106 1.1073 1.107 1.1042 1.1042 1.4235 1.4203 1.4235 1.4203 1.4105 1.0968 1.4105 1.0968 1.414 1.0944 1.414 1.0944 1.4147 1.0961 1.4147 1.0961 1.4117 1.0962 1.4117 1.0962 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 2 2 33 3 3 13 4 4 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 9 10 10 6 8 11 8 11 11 7 9 12 9 12 12 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 2 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 110.3502 109.0092 109.0754 110.3501 109.0752 109.009 107.449 107.5746 111.2307 106.4445 113.3842 110.468 107.5745 107.4489 111.2306 106.4445 110.468 113.3843 111.412 110.4243 108.9484 108.9483 110.4243 106.5703 111.7364 108.4021 107.5795 110.5296 110.4065 108.0588 111.3813 108.6407 108.7965 109.8038 110.3599 107.7679 111.3814 108.6407 108.7965 109.8038 110.3598 107.7679 111.7365 108.402 107.5795 110.5296 110.4064 108.0588 112.5293 108.6984 108.7956 108.7954 108.6982 109.2811 119.9323 122.4566 117.602 119.9322 122.4566 117.602 121.3866 119.8433 118.77 121.3866 119.8433 118.77 121.2075 120.2584 118.5339 121.2075 120.2584 118.5339 120.2376 119.7481 120.0143 120.2376 119.7481 120.0143 120.4044 119.6408 119.9548 120.4044 119.6408 119.9548 119.1618 120.386 120.4523 119.1618 120.3859 120.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 8 8 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 7 7 9 9 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 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 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 4 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 25 26 3 25 26 4 27 28 4 27 28 2 33 34 2 33 34 3 29 30 3 29 30 4 31 32 4 31 32 1 33 34 1 33 34 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 2 29 30 2 29 30 2 29 30 13 15 13 15 13 15 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 2 31 32 2 31 32 2 31 32 14 16 14 16 14 16 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 61.0418 -60.9989 -177.6213 -58.7237 179.2356 62.6131 -60.685 178.2469 61.1812 59.0406 -62.0275 -179.0932 60.0838 -179.3429 -60.4335 -60.4679 60.1054 179.0149 -60.6848 178.2471 61.1814 59.0405 -62.0277 -179.0934 61.0417 -60.999 -177.6214 -58.7236 179.2358 62.6133 -60.4677 179.0149 60.1056 60.0837 -60.4337 -179.343 57.1567 178.369 -64.9126 -57.0998 64.1125 -179.1692 -178.2016 -56.9892 59.7291 -58.3334 62.4765 -178.019 56.6771 177.487 -63.0084 178.3356 -60.8545 58.65 58.1157 178.5016 -62.8399 -56.8097 63.5762 -177.7653 179.6945 -59.9197 58.7388 57.1983 -123.9338 178.4276 -2.7046 -62.1925 116.6754 -57.0998 -179.1692 64.1126 57.1568 -64.9126 178.3692 -178.2015 59.7291 -56.9891 58.1158 178.5016 -62.8398 -56.8096 63.5762 -177.7652 179.6944 -59.9197 58.7388 -58.3334 62.4764 -178.019 56.6771 177.4869 -63.0085 178.3357 -60.8545 58.65 57.1966 -123.9351 -62.1941 116.6742 178.4259 -2.7058 178.9267 -1.2025 0.0047 179.8755 -179.0026 1.1828 -0.1097 -179.9244 178.9269 -1.2024 0.0045 179.8752 -179.0028 1.1825 -0.1095 -179.9242 0.0675 -179.9593 -179.8047 0.1685 0.0676 -179.9594 -179.8045 0.1686 0.1437 -179.8645 179.9615 -0.0467 0.1436 -179.8646 179.9615 -0.0468 -0.0353 179.9417 -180.0083 -0.0313 -0.0351 179.9418 -180.0081 -0.0313 -0.0687 179.9543 179.9396 -0.0374 -0.0688 179.9544 179.9395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 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0.52069 0.24671 -0.0001 1.3579 -0.0006 1.3579 -122.1138 -133.8307 -128.2699 0.0011 -3.9818 0.0011 5.9576 -5.7593 -0.1984 0.0011 -3.9818 0.0011 -0.0157 14.2148 -0.0082 0.0069 37.8872 0.0047 0.0003 30.9124 -0.0025 18.0222 -6239.1154 -2116.2465 -930.0861 0.0052 -177.1990 0.0278 -0.0012 -4.0855 0.0029 -1302.1079 -1174.4058 -555.5482 0.0048 62.3868 0.0020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484156 0.000000 2.533426 2.533273 0.000000 2.533271 2.533428 2.584814 0.000000 2.946230 2.946232 1.564360 1.564359 0.000000 1.493565 2.910079 1.566655 2.963280 2.524165 0.000000 1.490424 2.913618 2.969862 1.575911 2.533670 2.449560 0.000000 2.913615 1.490425 1.575911 2.969863 2.533671 2.517087 3.517707 0.000000 2.910076 1.493565 2.963280 1.566655 2.524164 3.506798 2.517088 2.449560 0.000000 1.493577 1.493581 2.921121 2.921120 3.501084 2.432017 2.430461 2.430463 2.432019 0.000000 3.903829 3.875016 1.531545 3.943579 2.555009 2.589336 4.389540 2.552862 4.357158 4.322052 0.000000 3.875015 3.903832 3.943578 1.531545 2.555007 4.357158 2.552862 4.389541 2.589336 4.322052 5.109927 0.000000 5.088182 4.513866 2.558877 4.552955 3.096128 3.916228 5.371359 3.130943 4.815844 5.312286 1.423541 5.500596 0.000000 4.513874 5.088183 4.552942 2.558875 3.096109 4.815842 3.130958 5.371349 3.916227 5.312293 5.500578 1.423541 5.918301 0.000000 4.412452 4.910161 2.587977 5.019969 3.700641 2.926040 5.111896 3.646624 5.547519 5.018495 1.420300 6.198528 2.432545 6.406483 0.000000 4.910154 4.412456 5.019975 2.587978 3.700648 5.547519 3.646617 5.111905 2.926043 5.018492 6.198539 1.420300 6.406515 2.432545 7.398046 0.000000 6.352250 5.866879 3.866210 5.927095 4.425121 5.059142 6.694060 4.432614 6.221990 6.617831 2.471351 6.798151 1.410529 7.079921 2.816748 7.705012 0.000000 5.866887 6.352252 5.927083 3.866210 4.425105 6.221988 4.432626 6.694051 5.059142 6.617838 6.798132 2.471352 7.079923 1.410529 7.704979 2.816749 8.164781 0.000000 5.826090 6.179984 3.886853 6.295197 4.868995 4.338274 6.489097 4.813465 6.807287 6.386528 2.469343 7.376598 2.812979 7.494261 1.413964 8.550227 2.437375 8.713889 0.000000 6.179980 5.826094 6.295200 3.886854 4.868998 6.807286 4.813461 6.489103 4.338278 6.386528 7.376605 2.469344 7.494291 2.812979 8.550221 1.413965 8.713921 2.437375 9.640061 0.000000 6.671263 6.593139 4.395523 6.687513 5.172222 5.237688 7.182068 5.142078 7.102298 7.086691 2.864362 7.645379 2.449654 7.800119 2.452103 8.693805 1.414710 8.929109 1.411740 9.721809 0.000000 6.593141 6.671266 6.687509 4.395523 5.172216 7.102297 5.142082 7.182067 5.237691 7.086695 7.645373 2.864362 7.800135 2.449654 8.693784 2.452104 8.929126 1.414710 9.721793 1.411741 9.836269 0.000000 3.956046 3.352589 2.209816 2.190714 1.107592 3.503137 3.501585 2.803875 2.780942 4.256862 2.788963 2.787697 2.779545 3.389310 4.103880 3.645739 4.068853 4.531946 5.069055 4.727382 5.064457 5.105640 0.000000 3.352589 3.956050 2.190716 2.209815 1.107593 2.780944 2.803875 3.501586 3.503136 4.256862 2.787701 2.788959 3.389337 2.779522 3.645728 4.103884 4.531971 4.068832 4.727377 5.069054 5.105650 5.064446 1.775738 0.000000 2.121559 3.919550 2.212971 3.347684 2.783570 1.107298 2.685017 3.500956 4.264081 3.390016 2.863508 4.503296 4.207662 4.625274 2.890359 5.830872 5.212454 5.982862 4.220081 6.960713 5.225738 7.034140 3.808761 2.581422 0.000000 2.110667 3.291618 2.211168 3.969469 3.501898 1.106999 3.393806 2.773360 4.238744 2.663307 2.844496 5.416781 4.207055 5.921629 2.822247 6.546787 5.195729 7.327604 4.154248 7.844766 5.182735 8.192085 4.374333 3.799668 1.792071 0.000000 2.121375 3.297743 3.976500 2.211264 3.504882 3.403217 1.106588 4.249314 2.771668 2.672612 5.444941 2.797743 6.390247 3.457860 6.177515 3.564734 7.740226 4.559857 7.567263 4.643826 8.263854 5.069057 4.360104 3.820037 3.679446 4.215060 0.000000 2.122970 3.923154 3.357836 2.218037 2.794168 2.691209 1.106045 4.278268 3.496719 3.390619 4.558055 2.796649 5.588249 2.831255 5.093186 4.065393 6.811396 4.091604 6.412013 5.028572 7.174315 5.048294 3.808404 2.608732 2.449926 3.677092 1.787420 0.000000 3.297741 2.121376 2.211265 3.976500 3.504883 2.771667 4.249314 1.106588 3.403218 2.672613 2.797742 5.444942 3.457837 6.390238 3.564748 6.177522 4.559835 7.740219 4.643833 7.567268 5.069050 8.263853 3.820038 4.360106 3.800261 2.567233 4.943686 4.982527 0.000000 3.923152 2.122972 2.218036 3.357837 2.794168 3.496719 4.278269 1.106046 2.691211 3.390623 2.796648 4.558056 2.831236 5.588234 4.065400 5.093200 4.091589 6.811382 5.028576 6.412023 5.048290 7.174312 2.608732 3.808405 4.376948 3.799674 4.982528 5.023902 1.787420 0.000000 3.919547 2.121558 3.347682 2.212971 2.783568 4.264080 3.500956 2.685016 1.107299 3.390018 4.503295 2.863508 4.625273 4.207653 5.830871 2.890371 5.982862 5.212448 6.960713 4.220090 7.034140 5.225739 2.581417 3.808759 5.007973 4.970614 3.800262 4.376949 3.679446 2.449926 0.000000 3.291617 2.110668 3.969469 2.211168 3.501897 4.238745 2.773360 3.393807 1.106999 2.663310 5.416781 2.844496 5.921630 4.207062 6.546787 2.822243 7.327606 5.195737 7.844766 4.154248 8.192086 5.182740 3.799664 4.374332 4.970615 4.926941 2.567234 3.799674 4.215061 3.677095 1.792073 0.000000 2.123111 2.124361 3.927870 3.282170 4.236928 3.389664 2.657104 3.388273 2.661995 1.104246 5.381076 4.444514 6.326237 5.489574 6.097849 4.928964 7.661985 6.681179 7.476889 6.230584 8.173870 7.007931 4.963218 4.968773 4.222129 3.659232 2.419319 3.661676 3.670028 4.224302 3.665803 2.412975 0.000000 2.124359 2.123113 3.282169 3.927870 4.236928 2.661994 3.388272 2.657104 3.389664 1.104246 4.444513 5.381076 5.489560 6.326242 4.928971 6.097847 6.681164 7.661992 6.230586 7.476888 7.007924 8.173873 4.968773 4.963219 3.665801 2.412973 3.670027 4.224299 2.419319 3.661677 4.222130 3.659234 1.801108 0.000000 5.221828 4.231084 2.759365 4.221478 2.912200 4.294102 5.310157 3.001265 4.317131 5.276931 2.187080 5.029494 1.096783 5.588651 3.433258 5.745345 2.163722 6.671601 3.909592 6.804016 3.434404 7.222827 2.254175 3.412561 4.703144 4.726250 6.244079 5.646635 3.553923 2.379191 3.908367 5.408908 6.196525 5.592636 0.000000 4.231100 5.221828 4.221456 2.759364 2.912169 4.317129 3.001291 5.310140 4.294100 5.276942 5.029460 2.187080 5.588633 1.096784 5.745298 3.433258 6.671579 2.163722 6.803969 3.909592 7.222791 3.434404 3.412518 2.254134 3.908369 5.408907 3.553961 2.379228 6.244064 5.646609 4.703130 4.726260 5.592658 6.196534 5.459108 0.000000 3.982653 4.966409 2.815256 5.089968 3.986309 2.523794 4.839990 3.913294 5.683248 4.743763 2.186670 6.325133 3.434254 6.488124 1.094418 7.590775 3.910878 7.820216 2.162274 8.760210 3.431816 8.869662 4.630867 3.863311 2.331784 2.227957 5.858338 4.744726 3.743915 4.575752 6.157908 6.581655 5.781740 4.572232 4.353613 5.749969 0.000000 4.966397 3.982659 5.089983 2.815258 3.986325 5.683250 3.913280 4.840008 2.523800 4.743755 6.325156 2.186670 6.488167 3.434254 7.590788 1.094417 7.820262 3.910878 8.760230 2.162274 8.869697 3.431816 3.863337 4.630879 6.157910 6.581656 3.743889 4.575740 5.858353 4.744755 2.331811 2.227942 4.572214 5.781734 5.750025 4.353613 7.807889 0.000000 7.258689 6.528698 4.732224 6.571604 5.108041 6.038377 7.501702 5.131989 6.780711 7.431937 3.458697 7.309107 2.173763 7.605711 3.912794 8.082110 1.096080 8.583497 3.433352 9.009286 2.180389 9.246090 4.545395 5.252674 6.224303 6.216979 8.517711 7.652632 5.307261 4.586813 6.376964 7.878157 8.441401 7.534024 2.482287 7.293376 5.006956 8.165294 0.000000 6.528710 7.258690 6.571587 4.732224 5.108019 6.780709 5.132007 7.501689 6.038377 7.431947 7.309079 3.458697 7.605702 2.173764 8.082065 3.912795 8.583484 1.096080 9.009241 3.433352 9.246059 2.180389 5.252640 4.545367 6.376964 7.878155 5.307292 4.586835 8.517699 7.652611 6.224293 6.216989 7.534045 8.441410 7.293388 2.482287 8.165238 5.006957 9.006153 0.000000 6.424079 7.024836 4.762254 7.155446 5.782816 4.938547 7.173343 5.710999 7.718031 7.062255 3.456174 8.247959 3.909149 8.282463 2.175795 9.476225 3.433541 9.496389 1.096201 10.557037 2.177178 10.574727 6.078288 5.550669 4.696608 4.615067 8.235870 7.010405 5.435956 6.022516 7.951187 8.720568 8.140367 6.811609 5.005788 7.507553 2.478898 9.718139 4.343621 9.718281 0.000000 7.024829 6.424084 7.155454 4.762255 5.782823 7.718031 5.710991 7.173354 4.938552 7.062252 8.247972 3.456175 8.282500 3.909149 9.476225 2.175795 9.496430 3.433541 10.557046 1.096201 10.574753 2.177178 5.550681 6.078291 7.951187 8.720568 5.435942 6.022509 8.235880 7.010422 4.696622 4.615065 6.811603 8.140365 7.507607 5.005788 9.718125 2.478898 9.718337 4.343621 11.503943 0.000000 7.748494 7.661203 5.491168 7.760136 6.231067 6.300878 8.263220 6.196983 8.174082 8.162487 3.960045 8.669506 3.443896 8.768000 3.446703 9.702317 2.184044 9.842997 2.182075 10.685961 1.095683 10.758209 6.068207 6.115861 6.241424 6.195121 9.349403 8.218832 6.072148 6.048371 8.061552 9.268086 9.253803 8.042461 4.337853 8.172163 4.334937 9.889404 2.517210 10.103989 2.514412 11.528928 0.000000 7.661205 7.748498 7.760131 5.491168 6.231059 8.174080 6.196987 8.263218 6.300881 8.162491 8.669498 3.960045 8.768015 3.443896 9.702294 3.446703 9.843014 2.184044 10.685942 2.182075 10.758208 1.095683 6.115850 6.068195 8.061551 9.268084 6.072157 6.048376 9.349402 8.218829 6.241425 6.195127 8.042470 9.253807 8.172199 4.337852 9.889367 4.334937 10.104021 2.517210 11.528898 2.514412 11.644607 0.000000 0.5024648 0.1844871 0.1583581 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13955 LenP2D= 45151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.02D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.285749783223 -883.402223185863 -0.116473402639 -883.585026534015 -0.182803348152 -883.586584928453 -0.001558394439 -883.589984140370 -0.003399211917 -883.590029640054 -0.000045499684 -883.590068581703 -0.000038941649 -883.589407125131 0.000661456571 -883.589408842991 -0.000001717860 -883.589408611093 0.000000231898 -883.589409009230 -0.000000398137 -883.589409017948 -0.000000008718 -883.589409020221 -0.000000002272 -883.589409020243 -0.000000000022 -883.589409020246 -0.000000000004 -883.589409020 15 8.800322600398e+02 -5.653722399166e+03 2.089332709239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44803118e-05 5.34257033e-01 -2.24629622e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000170716 -0.003633407 -0.005171028 0.000166270 -0.003707177 0.005100294 0.004503783 0.008248321 0.000014645 -0.004485594 0.008292988 -0.000057929 -0.000008624 -0.004705670 -0.000050215 0.006781538 0.001163092 -0.000757564 -0.004621838 -0.001482353 -0.004134096 0.004660243 -0.001448432 0.004165918 -0.006844319 0.001171297 0.000897111 0.000048626 -0.014995598 0.000031929 -0.025725046 -0.022776203 -0.007561927 0.025700564 -0.022710528 0.007519756 0.000285987 0.006065874 0.009286773 -0.000330194 0.006065874 -0.009241705 0.008886892 -0.000163210 -0.008930138 -0.008973210 -0.000122610 0.008918683 0.000331806 0.005839745 0.008507792 -0.000243939 0.005827904 -0.008597227 0.007631171 0.001336011 -0.005883904 -0.007487981 0.001321854 0.005767997 0.012291886 0.007762159 -0.000894355 -0.012359961 0.007744854 0.000986786 0.000771260 0.002638927 0.005682869 -0.000778583 0.002610541 -0.005641738 -0.001599899 0.004747136 -0.004117088 0.004777359 -0.003938527 0.001814322 -0.003824113 -0.004517473 0.002586786 0.001412826 0.005586420 -0.003833774 0.003827958 -0.004511136 -0.002582219 -0.001408350 0.005567155 0.003809483 0.001586356 0.004704256 0.004046227 -0.004748309 -0.003910720 -0.001814971 -0.007522372 0.001433241 0.000046000 0.007472118 0.001469916 -0.000034422 -0.005830199 -0.000976891 0.003937562 0.005824142 -0.000978115 -0.003934971 -0.004800398 -0.005475916 -0.003101028 0.004809847 -0.005511086 0.003149213 0.001043513 0.004200803 0.005192259 -0.001039514 0.004173626 -0.005147016 0.004581638 -0.000196105 -0.004963676 -0.004606910 -0.000198284 0.004997024 0.005587842 0.003995228 0.000232383 -0.005573557 0.003992219 -0.000240822 0.025725046 0.006506292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.599399012232 -883.599414888116 -0.000015875883 -883.599414805014 0.000000083102 -883.599414971886 -0.000000166872 -883.599414982399 -0.000000010513 -883.599414985217 -0.000000002818 -883.599414985288 -0.000000000071 -883.599414985256 0.000000000032 -883.599414985 8 8.789420507870e+02 -5.613732984156e+03 2.069978488372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.990394 -13.990386 -9.938538 -9.919653 -9.919646 -9.919047 -9.919041 -9.917145 -9.917139 -9.915286 -9.915282 -9.906505 -9.906502 -9.906264 -9.906262 -9.905221 -9.905220 -9.904013 -9.904012 -9.903999 -9.903994 -9.898134 -0.884885 -0.804561 -0.780799 -0.779642 -0.739206 -0.727044 -0.674926 -0.674409 -0.665836 -0.662758 -0.625178 -0.623458 -0.573398 -0.567998 -0.567949 -0.541177 -0.536312 -0.526207 -0.510870 -0.485271 -0.463639 -0.457239 -0.427550 -0.425819 -0.420615 -0.415040 -0.413012 -0.412615 -0.399844 -0.396890 -0.383146 -0.378191 -0.376846 -0.370473 -0.369249 -0.362974 -0.328317 -0.325026 -0.324413 -0.324364 -0.321518 -0.314972 -0.312499 -0.310355 -0.307513 -0.301903 -0.300860 -0.294284 -0.285729 -0.272394 -0.226709 -0.226128 -0.225912 -0.216280 -0.188211 -0.151550 -0.041061 -0.038509 -0.037491 -0.033817 0.060424 0.080372 0.083221 0.086421 0.090332 0.094901 0.101003 0.104708 0.108387 0.117524 0.123382 0.124629 0.130670 0.134556 0.134873 0.135942 0.136328 0.139798 0.140423 0.153372 0.154714 0.166604 0.168652 0.173275 0.174108 0.185442 0.188099 0.192584 0.194754 0.200150 0.206961 0.210610 0.212178 0.218941 0.225552 0.227453 0.232363 0.244321 0.247747 0.258385 0.265581 0.268880 0.269990 0.273129 0.278074 0.283214 0.291053 0.298257 0.298693 0.316721 0.318053 0.319086 0.323534 0.329155 0.336536 0.340318 0.343891 0.345648 0.352064 0.353084 0.366884 0.368218 0.375356 0.375457 0.388085 0.396344 0.398227 0.403438 0.407778 0.408512 0.412569 0.415157 0.422754 0.428556 0.433379 0.434974 0.443057 0.448339 0.459205 0.474410 0.478346 0.488105 0.488913 0.498910 0.500784 0.506364 0.508208 0.514704 0.522220 0.545009 0.553659 0.581184 0.587491 0.600836 0.609525 0.622499 0.624558 0.628665 0.630980 0.641446 0.645530 0.649939 0.661270 0.664120 0.710365 0.714953 0.719270 0.729913 0.741620 0.828550 0.834716 0.847654 0.863861 0.879241 0.879303 0.909591 0.910493 0.925352 0.926002 0.931347 0.938361 0.950988 0.955732 0.957023 0.964604 0.973419 0.997609 1.001523 1.020059 1.039421 1.047110 1.052987 1.062930 1.074186 1.104480 1.144804 1.148277 1.150916 1.168830 1.171345 1.183955 1.199550 1.203305 1.207047 1.229862 1.260869 1.268422 1.295451 1.316465 1.319883 1.367601 1.380848 1.400390 1.442197 1.485368 1.497761 1.522096 1.547056 1.622696 1.691452 22.304631 22.392712 22.528459 22.556315 22.556692 22.561775 22.571731 22.601488 22.617418 22.618830 22.657394 22.668981 22.673199 22.688270 22.688919 22.717963 22.756503 22.767253 22.785003 22.790724 31.556301 31.600793 22.047212 22.048292 15.957176 15.956259 15.956996 15.956426 15.957094 15.957081 15.957836 15.954193 15.954727 15.955343 15.955658 15.955262 15.955481 15.956135 15.956208 15.953758 15.953836 15.954719 15.955220 15.956120 1.563683 1.868736 1.474968 1.464383 1.477840 1.448453 1.584983 1.594470 1.613705 1.601566 1.494168 1.506965 1.441072 1.471956 1.444348 1.486938 1.524123 1.507159 1.409004 1.056415 1.078040 1.071615 1.111028 1.158858 1.064515 1.377395 1.270104 1.312837 1.336931 1.173950 1.367357 1.304291 1.238053 1.237991 1.277463 1.271527 1.387244 1.039655 1.222471 1.025559 1.292545 1.329226 1.345538 1.302716 1.377596 1.310336 1.257826 1.397714 1.408581 1.501071 1.212724 1.133455 1.147208 1.252471 1.807272 1.821893 1.430397 1.374660 1.390900 1.456668 1.108349 1.175694 1.355270 1.502370 1.616316 1.608704 1.212730 1.302397 1.444520 1.186542 1.145275 1.254341 1.297992 1.381252 1.160077 1.349876 1.147807 1.284691 1.229824 1.483093 1.408397 1.338088 1.455003 1.505368 1.414648 1.352930 1.766852 1.550500 1.362998 1.566219 1.195614 1.449855 1.176944 1.060890 1.842399 1.234491 1.267727 1.467992 1.301147 1.435854 1.246275 1.379880 1.514901 1.386804 1.326094 1.496771 1.376327 1.701685 1.537427 1.715541 1.913536 1.507634 2.164467 1.717376 2.126593 1.856970 1.650737 1.394194 1.791086 1.754727 2.119149 1.903092 1.732077 1.938385 1.755148 1.968553 2.058029 1.864506 1.917133 1.900030 1.698314 2.045171 2.061294 2.056532 1.790195 1.842754 1.722352 1.896388 1.928191 2.081618 1.909163 2.207209 2.007268 1.870385 1.972827 1.796060 2.418557 1.575724 1.973492 1.617747 2.146231 1.878868 2.177908 2.297749 2.873079 2.132548 2.623452 2.623721 2.021818 2.495773 2.264295 2.128089 1.833178 2.075766 2.877482 2.441972 2.467930 2.589614 2.162241 2.559609 2.815245 2.368278 2.464110 2.514624 2.705890 2.903701 2.907546 2.574238 2.830028 2.615441 2.475508 2.804460 2.690292 2.778283 2.861787 2.926734 2.730225 2.931688 2.915927 3.148740 3.055285 3.083985 3.116378 2.721486 2.747199 2.802607 2.595044 2.789298 2.697177 2.695944 2.731774 2.765010 2.772958 2.735088 2.753269 2.983674 2.805593 2.736787 2.792503 2.832124 2.924823 2.827943 3.338870 2.921563 2.928771 3.018885 3.027775 3.400205 4.137614 4.352426 57.410575 57.406359 57.405973 57.404226 57.406646 57.411278 57.394972 57.395156 57.396970 57.401579 57.397769 57.402379 57.407071 57.398973 57.397349 57.401576 57.396314 57.401553 57.379706 57.384241 80.072656 80.068352 8.789420507870D+02 PT3058.300S 2017-07-17T22:45:14.000+02:00 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.044872 0.044917 0.257326 0.257414 -0.633081 -0.606505 -0.593864 -0.593905 -0.606574 -0.544921 0.424683 0.424675 -0.398256 -0.398296 -0.420923 -0.420973 -0.273806 -0.273737 -0.261898 -0.261992 -0.243271 -0.243186 0.247187 0.247129 0.239214 0.243182 0.251932 0.244305 0.251930 0.244282 0.239159 0.243168 0.248879 0.248822 0.237687 0.237685 0.256149 0.256179 0.230047 0.230000 0.229549 0.229598 0.232621 0.232599 0.00000 -9.91905 -9.91904 -9.91715 -9.91714 -9.91529 -9.91528 -9.90650 -9.90650 -9.90626 -9.90626 -9.90522 -9.90522 -9.90401 -9.90401 -9.90400 -9.90399 -9.89813 -0.88489 -0.80456 -0.78080 -0.77964 -0.73921 -0.72704 -0.67493 -0.67441 -0.66584 -0.66276 -0.62518 -0.62346 -0.57340 -0.56800 -0.56795 -0.54118 -0.53631 -0.52621 -0.51087 -0.48527 -0.46364 -0.45724 -0.42755 -0.42582 -0.42061 -0.41504 -0.41301 -0.41262 -0.39984 -0.39689 -0.38315 -0.37819 -0.37685 -0.37047 -0.36925 -0.36297 -0.32832 -0.32503 -0.32441 -0.32436 -0.32152 -0.31497 -0.31250 -0.31036 -0.30751 -0.30190 -0.30086 -0.29428 -0.28573 -0.27239 -0.22671 -0.22613 -0.22591 -0.21628 -0.18821 -0.15155 -0.04106 -0.03851 -0.03749 -0.03382 0.06042 0.08037 0.08322 0.08642 0.09033 0.09490 0.10100 0.10471 0.10839 0.11752 0.12338 0.12463 0.13067 0.13456 0.13487 0.13594 0.13633 0.13980 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1.20705 1.22986 1.26087 1.26842 1.29545 1.31646 1.31988 1.36760 1.38085 1.40039 1.44220 1.48537 1.49776 1.52210 1.54706 1.62270 1.69145 22.30463 22.39271 22.52846 22.55631 22.55669 22.56178 22.57173 22.60149 22.61742 22.61883 22.65739 22.66898 22.67320 22.68827 22.68892 22.71796 22.75650 22.76725 22.78500 22.79072 31.55630 31.60079 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 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15949 0.83067 0.84075 0.74732 0.89135 0.99900 1.09812 -0.00609 0.16255 0.24186 1.15949 0.83067 0.84075 0.74733 0.89135 0.99899 1.09812 -0.00609 0.16254 0.24186 1.17431 0.81383 0.71425 0.55291 0.85966 0.85834 0.86859 -0.00306 -0.04150 -0.04886 1.17431 0.81383 0.71425 0.55290 0.85966 0.85834 0.86859 -0.00306 -0.04150 -0.04886 1.17432 0.81403 0.71781 0.69098 0.84561 0.87865 0.92560 0.07752 0.12710 0.35928 1.17432 0.81406 0.72442 0.69077 0.84345 0.88301 0.90541 0.14935 0.21039 0.19546 1.17435 0.81405 0.72839 0.66612 0.84382 0.88061 0.89985 0.15749 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-0.000007519 -0.000005388 0.000005926 -0.000015055 -0.000022693 0.000002975 0.000014920 -0.000022690 -0.000003080 -0.000002784 0.000010373 -0.000001853 0.000002546 0.000010288 0.000001857 0.000006220 0.000012196 -0.000017040 -0.000006163 0.000012081 0.000017222 0.000006062 0.000009871 -0.000001145 -0.000006032 0.000009789 0.000001186 0.000004943 0.000000066 -0.000022195 -0.000004949 0.000000071 0.000022267 0.000010412 0.000005378 -0.000012567 -0.000010415 0.000005358 0.000012590 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000142309 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1569.inp" -scrdir="/scratch/" chk=000142309-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 000142309 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000090 0.000027 0.004303 0.001501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660564e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.2130344272 264 616 264 78 78 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484156 0.000000 2.533426 2.533273 0.000000 2.533271 2.533428 2.584814 0.000000 2.946230 2.946232 1.564360 1.564359 0.000000 1.493564 2.910078 1.566654 2.963280 2.524164 0.000000 1.490424 2.913618 2.969862 1.575910 2.533670 2.449559 0.000000 2.913615 1.490425 1.575911 2.969863 2.533671 2.517087 3.517707 0.000000 2.910077 1.493566 2.963280 1.566655 2.524164 3.506798 2.517088 2.449560 0.000000 1.493577 1.493582 2.921121 2.921120 3.501084 2.432017 2.430461 2.430463 2.432019 0.000000 3.903829 3.875016 1.531545 3.943578 2.555008 2.589336 4.389539 2.552862 4.357158 4.322052 0.000000 3.875015 3.903832 3.943578 1.531545 2.555007 4.357157 2.552862 4.389541 2.589337 4.322052 5.109927 0.000000 5.088182 4.513866 2.558877 4.552956 3.096128 3.916228 5.371359 3.130944 4.815844 5.312287 1.423541 5.500597 0.000000 4.513874 5.088183 4.552942 2.558876 3.096109 4.815842 3.130958 5.371349 3.916228 5.312293 5.500577 1.423541 5.918302 0.000000 4.412452 4.910161 2.587976 5.019969 3.700641 2.926040 5.111896 3.646625 5.547519 5.018495 1.420300 6.198528 2.432545 6.406483 0.000000 4.910155 4.412456 5.019976 2.587978 3.700648 5.547519 3.646617 5.111905 2.926044 5.018492 6.198539 1.420300 6.406515 2.432546 7.398046 0.000000 6.352250 5.866880 3.866211 5.927095 4.425121 5.059142 6.694060 4.432615 6.221989 6.617831 2.471352 6.798152 1.410529 7.079921 2.816748 7.705013 0.000000 5.866887 6.352252 5.927083 3.866210 4.425105 6.221987 4.432626 6.694051 5.059142 6.617838 6.798132 2.471351 7.079923 1.410529 7.704978 2.816749 8.164781 0.000000 5.826089 6.179984 3.886852 6.295197 4.868995 4.338274 6.489096 4.813464 6.807286 6.386528 2.469343 7.376598 2.812978 7.494261 1.413964 8.550227 2.437375 8.713889 0.000000 6.179981 5.826095 6.295201 3.886854 4.868998 6.807286 4.813461 6.489103 4.338278 6.386528 7.376605 2.469344 7.494292 2.812979 8.550221 1.413965 8.713922 2.437375 9.640061 0.000000 6.671263 6.593139 4.395523 6.687514 5.172223 5.237689 7.182068 5.142079 7.102298 7.086691 2.864363 7.645380 2.449653 7.800119 2.452103 8.693805 1.414710 8.929109 1.411741 9.721810 0.000000 6.593142 6.671267 6.687509 4.395523 5.172216 7.102297 5.142082 7.182067 5.237691 7.086696 7.645373 2.864363 7.800136 2.449653 8.693784 2.452104 8.929126 1.414710 9.721793 1.411740 9.836270 0.000000 3.956046 3.352589 2.209816 2.190714 1.107592 3.503136 3.501584 2.803875 2.780941 4.256862 2.788963 2.787697 2.779545 3.389309 4.103880 3.645739 4.068854 4.531946 5.069055 4.727382 5.064457 5.105640 0.000000 3.352589 3.956049 2.190716 2.209815 1.107593 2.780944 2.803875 3.501586 3.503136 4.256862 2.787700 2.788960 3.389337 2.779522 3.645727 4.103884 4.531971 4.068832 4.727376 5.069055 5.105650 5.064447 1.775738 0.000000 2.121559 3.919550 2.212971 3.347684 2.783570 1.107299 2.685017 3.500956 4.264081 3.390016 2.863507 4.503296 4.207662 4.625274 2.890358 5.830872 5.212454 5.982862 4.220081 6.960713 5.225738 7.034140 3.808761 2.581421 0.000000 2.110666 3.291618 2.211168 3.969469 3.501898 1.107000 3.393806 2.773359 4.238744 2.663307 2.844496 5.416781 4.207055 5.921629 2.822248 6.546788 5.195729 7.327604 4.154248 7.844766 5.182735 8.192085 4.374333 3.799668 1.792072 0.000000 2.121376 3.297744 3.976500 2.211264 3.504882 3.403217 1.106589 4.249314 2.771669 2.672612 5.444941 2.797742 6.390247 3.457860 6.177515 3.564734 7.740227 4.559856 7.567262 4.643826 8.263854 5.069058 4.360104 3.820037 3.679447 4.215060 0.000000 2.122971 3.923154 3.357836 2.218036 2.794167 2.691209 1.106045 4.278268 3.496719 3.390619 4.558054 2.796649 5.588249 2.831254 5.093186 4.065393 6.811396 4.091603 6.412013 5.028571 7.174315 5.048294 3.808403 2.608732 2.449926 3.677092 1.787419 0.000000 3.297741 2.121375 2.211264 3.976500 3.504883 2.771667 4.249314 1.106588 3.403218 2.672614 2.797741 5.444942 3.457837 6.390238 3.564747 6.177522 4.559835 7.740218 4.643832 7.567268 5.069049 8.263853 3.820037 4.360105 3.800261 2.567233 4.943687 4.982526 0.000000 3.923153 2.122972 2.218036 3.357838 2.794168 3.496719 4.278269 1.106047 2.691211 3.390624 2.796648 4.558056 2.831236 5.588234 4.065400 5.093200 4.091589 6.811382 5.028575 6.412023 5.048289 7.174313 2.608731 3.808404 4.376949 3.799674 4.982529 5.023902 1.787420 0.000000 3.919547 2.121559 3.347682 2.212971 2.783567 4.264079 3.500955 2.685016 1.107298 3.390018 4.503294 2.863508 4.625273 4.207653 5.830870 2.890371 5.982862 5.212447 6.960711 4.220091 7.034140 5.225739 2.581416 3.808758 5.007973 4.970613 3.800262 4.376948 3.679446 2.449926 0.000000 3.291617 2.110668 3.969469 2.211168 3.501897 4.238745 2.773361 3.393807 1.106999 2.663310 5.416781 2.844496 5.921630 4.207062 6.546787 2.822242 7.327606 5.195737 7.844766 4.154248 8.192086 5.182740 3.799664 4.374332 4.970616 4.926941 2.567235 3.799674 4.215062 3.677095 1.792073 0.000000 2.123112 2.124361 3.927870 3.282169 4.236928 3.389664 2.657105 3.388273 2.661995 1.104246 5.381076 4.444513 6.326237 5.489574 6.097849 4.928964 7.661985 6.681178 7.476888 6.230584 8.173870 7.007931 4.963217 4.968773 4.222130 3.659232 2.419319 3.661676 3.670028 4.224302 3.665802 2.412975 0.000000 2.124359 2.123112 3.282169 3.927870 4.236927 2.661994 3.388272 2.657104 3.389664 1.104246 4.444512 5.381076 5.489559 6.326242 4.928971 6.097846 6.681164 7.661991 6.230585 7.476888 7.007923 8.173873 4.968772 4.963219 3.665801 2.412972 3.670028 4.224299 2.419318 3.661677 4.222129 3.659234 1.801109 0.000000 5.221828 4.231084 2.759366 4.221479 2.912200 4.294102 5.310157 3.001266 4.317131 5.276931 2.187080 5.029494 1.096784 5.588651 3.433258 5.745345 2.163723 6.671601 3.909592 6.804016 3.434405 7.222827 2.254175 3.412561 4.703145 4.726250 6.244080 5.646635 3.553923 2.379191 3.908367 5.408908 6.196525 5.592636 0.000000 4.231100 5.221828 4.221456 2.759364 2.912169 4.317129 3.001291 5.310140 4.294101 5.276942 5.029459 2.187080 5.588633 1.096784 5.745297 3.433259 6.671579 2.163722 6.803968 3.909593 7.222791 3.434405 3.412518 2.254135 3.908369 5.408907 3.553961 2.379227 6.244064 5.646609 4.703130 4.726260 5.592658 6.196534 5.459107 0.000000 3.982653 4.966409 2.815256 5.089969 3.986309 2.523795 4.839990 3.913294 5.683248 4.743763 2.186670 6.325134 3.434254 6.488125 1.094418 7.590776 3.910878 7.820217 2.162273 8.760210 3.431816 8.869663 4.630868 3.863311 2.331784 2.227957 5.858338 4.744727 3.743915 4.575753 6.157908 6.581655 5.781741 4.572232 4.353613 5.749970 0.000000 4.966398 3.982659 5.089984 2.815258 3.986325 5.683250 3.913280 4.840008 2.523800 4.743756 6.325156 2.186670 6.488168 3.434253 7.590789 1.094417 7.820263 3.910878 8.760230 2.162274 8.869697 3.431816 3.863337 4.630879 6.157910 6.581657 3.743889 4.575740 5.858353 4.744756 2.331812 2.227943 4.572214 5.781735 5.750025 4.353614 7.807890 0.000000 7.258689 6.528698 4.732225 6.571605 5.108041 6.038377 7.501702 5.131990 6.780711 7.431937 3.458697 7.309108 2.173763 7.605711 3.912794 8.082111 1.096080 8.583497 3.433352 9.009287 2.180389 9.246090 4.545395 5.252674 6.224303 6.216979 8.517712 7.652632 5.307261 4.586813 6.376964 7.878157 8.441401 7.534024 2.482287 7.293375 5.006957 8.165294 0.000000 6.528711 7.258691 6.571587 4.732224 5.108020 6.780709 5.132007 7.501689 6.038378 7.431947 7.309079 3.458698 7.605702 2.173764 8.082065 3.912796 8.583484 1.096080 9.009240 3.433353 9.246059 2.180390 5.252640 4.545368 6.376964 7.878156 5.307292 4.586835 8.517699 7.652611 6.224292 6.216990 7.534045 8.441410 7.293388 2.482287 8.165238 5.006957 9.006152 0.000000 6.424078 7.024835 4.762254 7.155446 5.782815 4.938547 7.173343 5.710999 7.718030 7.062255 3.456174 8.247959 3.909148 8.282463 2.175794 9.476225 3.433541 9.496389 1.096201 10.557037 2.177178 10.574727 6.078288 5.550668 4.696608 4.615068 8.235870 7.010405 5.435955 6.022516 7.951186 8.720568 8.140367 6.811609 5.005788 7.507552 2.478898 9.718139 4.343621 9.718281 0.000000 7.024829 6.424084 7.155454 4.762255 5.782823 7.718030 5.710991 7.173354 4.938552 7.062252 8.247972 3.456174 8.282500 3.909148 9.476225 2.175795 9.496430 3.433541 10.557045 1.096201 10.574753 2.177177 5.550681 6.078292 7.951188 8.720568 5.435942 6.022508 8.235880 7.010422 4.696623 4.615065 6.811602 8.140365 7.507607 5.005788 9.718125 2.478898 9.718337 4.343621 11.503943 0.000000 7.748494 7.661202 5.491167 7.760136 6.231067 6.300878 8.263219 6.196983 8.174081 8.162487 3.960045 8.669506 3.443896 8.768000 3.446703 9.702317 2.184044 9.842997 2.182075 10.685961 1.095683 10.758210 6.068207 6.115861 6.241424 6.195121 9.349403 8.218832 6.072148 6.048371 8.061552 9.268086 9.253803 8.042461 4.337853 8.172163 4.334937 9.889405 2.517210 10.103989 2.514411 11.528928 0.000000 7.661205 7.748498 7.760131 5.491167 6.231059 8.174079 6.196986 8.263217 6.300881 8.162491 8.669498 3.960045 8.768015 3.443896 9.702293 3.446703 9.843013 2.184044 10.685941 2.182075 10.758208 1.095682 6.115850 6.068195 8.061551 9.268084 6.072156 6.048375 9.349401 8.218829 6.241425 6.195127 8.042469 9.253806 8.172199 4.337852 9.889367 4.334936 10.104021 2.517210 11.528898 2.514411 11.644607 0.000000 C20H22N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,8,7,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13,14,15)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1s2;s3;s4;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5024648 0.1844871 0.1583581 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= 15576 NPrTT= 79134 LenC2= 13955 LenP2D= 45151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.02D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -883.321629912014 -883.428110497199 -0.106480585185 -883.595499764979 -0.167389267780 -883.596771072090 -0.001271307111 -883.599932630274 -0.003161558184 -883.600000953061 -0.000068322786 -883.600038736061 -0.000037783001 -883.599385756353 0.000652979708 -883.599387233718 -0.000001477365 -883.599386671266 0.000000562452 -883.599387625798 -0.000000954532 -883.599387641913 -0.000000016115 -883.599387642967 -0.000000001054 -883.599387643071 -0.000000000104 -883.599387643022 0.000000000048 -883.599387643 15 8.789421944684e+02 -5.613733151524e+03 2.069978534985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135284. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.04D+02 6.78D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.86D+01 1.58D+00. 132 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.37D-01 5.08D-02. 132 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 8.90D-05 8.94D-04. 80 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.47D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.18D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.74D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.710 0.000 194.511 17.543 0.000 178.650 441.054 0.001 348.065 57.023 0.001 370.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5316.500S 2017-07-17T23:07:39.000+02:00 -13.99039 -13.99039 -9.93854 -9.91965 -9.91965 -9.91905 -9.91904 -9.91715 -9.91714 -9.91528 -9.91528 -9.90650 -9.90650 -9.90626 -9.90626 -9.90522 -9.90522 -9.90401 -9.90401 -9.90400 -9.90399 -9.89813 -0.88489 -0.80456 -0.78080 -0.77964 -0.73921 -0.72704 -0.67493 -0.67441 -0.66584 -0.66276 -0.62518 -0.62346 -0.57340 -0.56800 -0.56795 -0.54118 -0.53631 -0.52621 -0.51087 -0.48527 -0.46363 -0.45723 -0.42755 -0.42582 -0.42061 -0.41504 -0.41301 -0.41261 -0.39984 -0.39689 -0.38315 -0.37819 -0.37685 -0.37047 -0.36925 -0.36298 -0.32832 -0.32503 -0.32441 -0.32436 -0.32152 -0.31497 -0.31250 -0.31036 -0.30751 -0.30190 -0.30086 -0.29428 -0.28573 -0.27239 -0.22671 -0.22613 -0.22591 -0.21628 -0.18821 -0.15155 -0.04106 -0.03851 -0.03749 -0.03382 0.06042 0.08038 0.08322 0.08642 0.09033 0.09490 0.10100 0.10471 0.10839 0.11752 0.12338 0.12463 0.13067 0.13455 0.13487 0.13594 0.13633 0.13980 0.14042 0.15337 0.15471 0.16660 0.16865 0.17327 0.17411 0.18544 0.18810 0.19258 0.19475 0.20015 0.20696 0.21061 0.21218 0.21894 0.22555 0.22745 0.23236 0.24432 0.24775 0.25839 0.26558 0.26888 0.26999 0.27313 0.27807 0.28322 0.29105 0.29826 0.29869 0.31672 0.31806 0.31909 0.32354 0.32916 0.33654 0.34032 0.34389 0.34565 0.35206 0.35308 0.36689 0.36822 0.37536 0.37546 0.38809 0.39635 0.39823 0.40345 0.40778 0.40853 0.41258 0.41516 0.42276 0.42856 0.43338 0.43498 0.44306 0.44834 0.45921 0.47442 0.47835 0.48811 0.48891 0.49891 0.50078 0.50637 0.50821 0.51471 0.52222 0.54501 0.55366 0.58118 0.58749 0.60084 0.60952 0.62250 0.62456 0.62867 0.63098 0.64145 0.64553 0.64994 0.66126 0.66411 0.71037 0.71495 0.71927 0.72991 0.74162 0.82855 0.83472 0.84766 0.86387 0.87924 0.87930 0.90959 0.91049 0.92535 0.92600 0.93135 0.93836 0.95099 0.95573 0.95702 0.96460 0.97342 0.99761 1.00152 1.02006 1.03942 1.04711 1.05298 1.06293 1.07419 1.10448 1.14480 1.14828 1.15092 1.16883 1.17135 1.18396 1.19955 1.20331 1.20705 1.22986 1.26087 1.26842 1.29545 1.31646 1.31988 1.36760 1.38085 1.40039 1.44220 1.48537 1.49776 1.52210 1.54705 1.62269 1.69145 22.30463 22.39271 22.52846 22.55632 22.55669 22.56178 22.57173 22.60149 22.61742 22.61883 22.65739 22.66898 22.67320 22.68827 22.68892 22.71796 22.75650 22.76725 22.78500 22.79073 31.55630 31.60079 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.034997 0.034995 0.251476 0.251477 -0.610884 -0.590645 -0.568568 -0.568567 -0.590645 -0.522316 0.410239 0.410239 -0.384727 -0.384726 -0.417788 -0.417789 -0.263261 -0.263260 -0.244987 -0.244987 -0.242733 -0.242733 0.238088 0.238087 0.235694 0.233973 0.243640 0.239586 0.243641 0.239584 0.235696 0.233971 0.244312 0.244312 0.224415 0.224415 0.246675 0.246675 0.224025 0.224025 0.223492 0.223492 0.228698 0.228698 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 N N C C C C C C C C C C C C C C C C C C C C 0.034997 0.034995 0.251476 0.251477 -0.134709 -0.120978 -0.085342 -0.085343 -0.120978 -0.033693 0.410239 0.410239 -0.160312 -0.160311 -0.171114 -0.171114 -0.039235 -0.039236 -0.021495 -0.021495 -0.014035 -0.014035 0.00000 -6.49201540e-07 -4.99627645e-01 -2.97040149e-06 2.77709930e+02 2.63175861e-04 1.94511240e+02 1.75430537e+01 2.78465993e-04 1.78649863e+02 -10.4623 -0.0009 0.0003 0.0005 3.4715 10.8156 36.3545 37.7210 52.5478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3436 37.5503 52.5429 98.5404 131.1025 132.8795 227.8035 253.2355 259.9779 278.6471 289.9825 295.5912 362.2957 394.4535 400.9803 401.7972 421.4551 422.3749 440.1812 440.9089 470.1799 508.6149 525.3667 545.6599 572.6711 617.1936 617.6306 631.4820 634.8920 667.8873 704.3976 704.8319 746.2575 759.8655 778.2850 782.8158 810.2148 843.6177 849.3440 849.8823 873.9481 884.4811 890.7330 909.2023 912.0742 924.8993 952.9939 968.3707 973.2252 973.3930 989.3634 989.9399 993.3341 993.3449 1000.3556 1002.6295 1019.0166 1021.6900 1026.8057 1032.5876 1040.3412 1048.6190 1065.9367 1087.7890 1088.6568 1168.3774 1169.7261 1173.6579 1173.7214 1189.1113 1198.6477 1200.9164 1207.9918 1218.9586 1242.1977 1287.5184 1290.8416 1293.0525 1300.6842 1300.9746 1317.5199 1324.0825 1328.8695 1329.0937 1334.5824 1345.1642 1345.3874 1352.9450 1376.5197 1376.8011 1434.1105 1434.1378 1441.0627 1444.4245 1449.9623 1455.0284 1457.0896 1474.5518 1486.9696 1488.2306 1586.9955 1587.2169 1612.2782 1612.9994 2972.4445 2973.2554 2976.1121 2983.9127 2987.1119 3009.1259 3032.6127 3038.5395 3041.0689 3050.8232 3052.6186 3079.8176 3116.0926 3116.0947 3124.8822 3124.8958 3138.0820 3138.0877 3150.7611 3150.7680 3163.8022 3163.9171 3.9588 3.8455 4.6947 3.9650 3.8450 3.7804 4.5664 2.8288 4.4616 4.6209 3.1720 2.6568 2.6819 2.9421 2.7962 2.8445 4.3406 2.4978 2.3370 4.4441 1.8513 1.7238 3.0675 2.8558 3.8367 6.3770 6.3312 5.0555 5.2150 6.8931 1.6615 1.6716 3.0396 2.1244 2.4911 3.5709 3.9372 4.5873 1.2520 1.2773 3.0196 1.7985 1.7550 1.4389 1.4944 2.0237 2.9088 2.8019 1.3983 1.4457 6.0081 6.0781 1.3320 1.3424 2.5074 4.6697 2.6490 2.9193 3.3468 2.1057 2.1190 2.7620 2.2129 1.6754 1.6015 1.0432 3.2797 1.0538 1.0513 3.3463 1.3023 1.1787 2.8426 2.8793 3.3200 1.4151 1.2405 1.4079 1.3108 1.2046 1.3051 1.3360 1.4013 1.3768 1.3083 1.1958 1.3583 1.4287 5.4681 5.7918 2.1916 2.2705 1.0823 1.1097 1.0916 1.0980 1.1037 1.0963 2.1153 2.1162 5.7547 5.7559 5.9663 5.9425 1.0579 1.0588 1.0583 1.0587 1.0597 1.0598 1.1029 1.1052 1.1045 1.1054 1.1054 1.1080 1.0855 1.0855 1.0865 1.0865 1.0927 1.0927 1.0946 1.0946 1.1009 1.1009 0.0031 0.0032 0.0076 0.0227 0.0389 0.0393 0.1396 0.1069 0.1777 0.2114 0.1572 0.1368 0.2074 0.2697 0.2649 0.2706 0.4543 0.2625 0.2668 0.5090 0.2411 0.2627 0.4988 0.5010 0.7413 1.4312 1.4230 1.1878 1.2385 1.8116 0.4857 0.4893 0.9973 0.7227 0.8890 1.2893 1.5228 1.9235 0.5322 0.5436 1.3589 0.8290 0.8204 0.7008 0.7324 1.0199 1.5565 1.5481 0.7803 0.8071 3.4649 3.5094 0.7744 0.7804 1.4784 2.7658 1.6207 1.7954 2.0790 1.3228 1.3513 1.7894 1.4814 1.1681 1.1183 0.8390 2.6440 0.8552 0.8533 2.7878 1.1024 1.0016 2.4440 2.5206 3.0184 1.3821 1.2179 1.3869 1.3066 1.2013 1.3348 1.3800 1.4579 1.4329 1.3730 1.2749 1.4486 1.5408 6.1045 6.4685 2.6557 2.7513 1.3242 1.3641 1.3522 1.3696 1.3807 1.4044 2.7557 2.7616 8.5393 8.5435 9.1377 9.1093 5.5071 5.5148 5.5230 5.5538 5.5710 5.6539 5.9763 6.0118 6.0180 6.0618 6.0690 6.1923 6.2099 6.2099 6.2511 6.2513 6.3398 6.3399 6.4025 6.4025 6.4926 6.4931 0.0729 0.0467 0.0414 0.0243 0.1536 0.1841 0.7200 0.5436 0.3852 0.0813 0.2563 0.0282 0.7211 0.6540 0.1842 0.0255 0.0513 2.9650 0.9628 0.0395 1.1681 0.6281 12.4791 17.2651 28.3086 0.0367 1.3878 2.5694 3.9335 10.8186 52.8981 48.1082 23.4389 60.9117 27.0320 8.6448 31.4500 3.8089 0.0484 0.3825 1.5246 0.2385 0.6393 0.1364 0.4926 2.8931 31.9619 51.3848 0.3737 2.1209 0.3732 0.3489 1.2840 1.2886 14.5183 19.9768 1.2044 25.0324 14.1325 36.5705 7.4356 0.3523 28.5635 10.6752 0.7460 0.1062 20.6222 0.0679 0.0052 11.1487 7.5211 0.1767 15.0686 1.5118 0.0085 0.5371 2.5977 6.6577 8.1581 0.2549 1.3188 0.2498 1.2577 0.9438 0.3080 0.0703 0.3529 0.1688 0.1158 0.2004 2.5189 9.7039 9.1119 4.9461 19.6977 28.7347 6.6767 2.4903 41.4332 17.3209 5.4529 0.2265 32.1042 8.5085 4.0152 96.6500 21.9792 96.7278 4.4719 66.1327 5.2582 8.6370 39.1003 18.0115 47.8652 34.7110 7.2616 13.6788 0.0887 0.2144 54.0071 0.1897 37.5271 36.2020 36.9795 5.7677 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.04 0.00 0.02 0.04 0.00 0.00 0.03 0.01 0.00 0.03 -0.01 0.00 0.03 0.00 -0.01 0.03 0.01 -0.01 0.04 -0.01 0.01 0.04 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