Gaussian 09 GINC-KIMIK2101 CBGUSER 000159829 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28327.inp" -scrdir="/scratch/" chk=000159829.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 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 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 14 6 10 15 16 18 39 14 21 22 6 7 11 25 9 26 8 27 28 10 14 29 13 30 31 32 33 12 17 13 16 18 34 35 36 19 20 37 38 20 40 41 23 42 43 24 44 45 46 47 48 49 50 51 1.2339 1.4766 1.4662 1.46 1.3781 1.3812 1.0105 1.3953 1.4573 1.4608 1.5849 1.5346 1.5135 1.0993 1.5796 1.1015 1.5267 1.0993 1.0958 1.5311 1.4983 1.0925 1.4927 1.0959 1.0956 1.0973 1.0986 1.3987 1.3985 1.4091 1.3813 1.3753 1.0958 1.0952 1.0955 1.3954 1.4034 1.0869 1.0807 1.4062 1.0839 1.0879 1.5192 1.0951 1.0958 1.5193 1.0966 1.0899 1.0951 1.0947 1.0943 1.0939 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 27 7 7 7 10 10 14 6 6 6 13 13 30 2 2 2 8 8 32 5 5 12 11 11 13 9 9 12 1 1 4 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 4 4 4 23 23 42 4 4 4 24 24 44 21 21 21 46 46 47 22 22 22 49 49 50 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 15 15 18 39 39 21 22 22 7 11 25 11 25 25 5 9 26 9 26 26 8 27 28 27 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 32 33 32 33 33 12 17 17 13 16 16 12 18 18 4 8 8 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.2799 113.19 111.1107 110.2999 124.9903 124.7098 122.3348 122.3335 115.3317 110.7488 111.0723 107.6162 110.4458 108.9323 107.9154 109.3605 114.6659 106.7457 114.2516 105.162 105.8674 110.393 110.1388 110.1176 109.5575 111.4787 105.0284 111.7193 109.8194 109.1232 109.2199 105.3725 111.5326 110.4488 110.0867 110.8127 109.17 108.4517 107.8044 111.2577 110.2212 109.4481 111.4343 108.105 106.2087 117.6259 125.4623 116.8847 127.8403 122.6267 109.5304 119.7117 133.6632 106.6247 124.1532 119.1989 116.648 110.2133 112.6943 110.8487 107.8174 106.4433 108.5811 105.7666 132.9817 121.2517 120.5512 120.0742 119.3745 107.7774 120.2672 131.9553 116.6824 121.9554 121.3621 122.0002 119.0588 118.9408 111.1866 109.8557 108.5208 110.9886 108.7173 107.4581 111.1813 108.6714 112.1857 109.4734 109.689 105.452 111.0763 111.2727 110.3242 107.6851 108.2005 108.1604 112.3116 110.9368 110.1917 107.2399 108.1742 107.8175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 39 39 16 16 39 39 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 3 3 12 12 11 11 37 37 16 16 40 40 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 26 5 9 26 8 32 33 8 32 33 34 35 36 34 35 36 12 19 12 19 13 38 13 38 1 8 1 8 23 42 43 23 42 43 24 44 45 24 44 45 2 9 26 2 9 26 2 9 26 8 27 28 8 27 28 8 27 28 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 10 14 29 10 14 29 10 14 29 2 32 33 2 32 33 2 32 33 1 4 1 4 1 4 12 18 12 18 12 18 13 16 13 16 20 37 20 37 9 18 9 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -57.9085 71.9161 -171.1886 174.4387 -55.7367 61.1586 58.4581 -65.6785 177.8639 -172.813 63.0504 -53.4072 -169.3294 70.1794 -51.7485 61.8937 -58.5976 179.4746 0.1223 -179.9352 -179.9061 0.0363 0.0839 179.9839 -179.8878 0.0122 0.0038 -179.992 179.9958 0.0 89.9978 -146.7448 -29.5273 -89.9947 33.2627 150.4802 90.0057 -149.4416 -33.2404 -90.0018 30.5509 146.7521 55.218 -74.8317 169.525 178.331 48.2814 -67.362 -63.7497 166.2006 50.5572 -53.6306 67.4821 -177.1483 -177.1052 -55.9925 59.3771 64.5391 -174.3482 -58.9786 -25.342 156.6176 97.9451 -80.0954 -143.0795 38.88 -174.0259 65.3432 -53.8203 -46.654 -167.2848 73.5517 68.5776 -52.0532 -171.2167 53.6526 175.0 -62.4598 -67.8054 53.542 176.0822 176.3779 -62.2747 60.2655 -55.2441 68.203 -175.447 -176.938 -53.4909 62.8591 63.1304 -173.4225 -57.0725 -91.355 88.641 31.4803 -148.5237 147.5434 -32.4606 22.84 -157.4191 144.0171 -36.242 -98.7725 80.9683 1.7981 -178.8583 -179.9912 -0.6476 178.6679 -1.2472 0.6144 -179.3008 -0.4477 179.748 -179.8611 0.3345 -179.7301 0.3191 -0.2801 179.7691 179.9837 0.0998 -0.2512 179.8649 -179.8793 0.0033 0.0559 179.9386 -0.2727 179.8653 179.6431 -0.219 -0.0756 179.7866 -179.959 -0.0968 -58.8141 61.1472 -178.7947 178.5798 -61.4589 58.5992 60.5939 -179.4448 -59.3866 -57.8456 62.1552 -178.5189 -177.9241 -57.9233 61.4026 66.8194 -173.1799 -53.854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17199 LenP2D= 53626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.78D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00367 0.00515 0.00631 0.00719 0.00775 0.00895 0.00932 0.00946 0.01047 0.01079 0.01416 0.01447 0.01560 0.01801 0.01959 0.02024 0.02050 0.02073 0.02088 0.02101 0.02122 0.02138 0.02237 0.02275 0.02671 0.02831 0.03559 0.03696 0.04017 0.04332 0.04391 0.04448 0.04548 0.04813 0.04962 0.05186 0.05402 0.05467 0.05509 0.05560 0.05603 0.05633 0.05669 0.05734 0.05768 0.05801 0.06088 0.06500 0.07005 0.07239 0.07563 0.08110 0.08644 0.08969 0.09037 0.09510 0.09630 0.09946 0.11508 0.12801 0.12867 0.13001 0.14811 0.15783 0.15920 0.15970 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16055 0.16062 0.16080 0.17047 0.17801 0.18936 0.20205 0.21946 0.22141 0.22262 0.23066 0.23339 0.23767 0.24511 0.24708 0.24801 0.24954 0.25448 0.26299 0.27676 0.28501 0.28886 0.30218 0.30491 0.30702 0.32340 0.32980 0.33123 0.33549 0.33740 0.33786 0.33851 0.33979 0.34068 0.34116 0.34136 0.34154 0.34168 0.34184 0.34192 0.34218 0.34228 0.34251 0.34285 0.34291 0.34324 0.34346 0.34462 0.34623 0.34830 0.35018 0.35072 0.35261 0.35523 0.35893 0.36385 0.36721 0.36955 0.37977 0.40618 0.41577 0.42012 0.44153 0.44688 0.45232 0.45912 0.46431 0.46924 0.48258 0.49208 0.54369 0.84225 RFO step: Lambda=-7.15709415D-08. 1 2 3 0.00198663 0.00000241 0.00000000 0.00000123 0.00000010 0.00000010 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 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 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 2.41298 2.80707 2.79810 2.78453 2.64891 2.67747 1.92234 2.63175 2.80544 2.79767 2.96439 2.93930 2.87819 2.09598 2.98468 2.09643 2.94017 2.09187 2.09294 2.92483 2.90258 2.09016 2.85184 2.09015 2.09442 2.10516 2.09149 2.66787 2.66270 2.71978 2.69646 2.63309 2.08971 2.11269 2.08901 2.67411 2.70393 2.07316 2.05750 2.67299 2.07041 2.07179 2.91697 2.09147 2.08406 2.92061 2.09166 2.08451 2.08456 2.09010 2.08950 2.08729 2.08802 2.08975 1.99832 1.99796 1.97220 1.91029 2.19429 2.17855 2.06061 2.18209 2.04040 1.92773 1.94515 1.85092 1.94411 1.87562 1.91669 1.89030 1.99442 1.86380 1.98469 1.86170 1.86026 1.93363 1.92267 1.90733 1.90788 1.93262 1.85833 1.91942 1.91921 1.89068 1.91906 1.86986 1.94482 1.91125 1.90421 1.90986 1.94898 1.92873 1.85989 1.92780 1.98597 1.88161 1.89784 1.90870 1.85966 2.03127 2.21264 2.03919 2.22930 2.14421 1.90947 2.07286 2.35749 1.85283 2.10858 2.10693 2.06740 1.91053 1.99575 1.91160 1.87507 1.88428 1.88329 1.84829 2.33373 2.10114 2.10458 2.09948 2.07910 1.90389 2.10219 2.27710 2.03834 2.13870 2.10613 2.13884 2.07289 2.07143 1.96319 1.88687 1.87553 1.93215 1.91075 1.89325 1.97699 1.87533 1.91774 1.91234 1.92390 1.85278 1.91839 1.94868 1.92637 1.89433 1.89049 1.88417 1.93680 1.93637 1.92963 1.88301 1.88942 1.88684 -1.03935 1.19241 -3.03849 2.92644 -1.12498 0.92730 1.04336 -1.09681 3.12790 -2.91033 1.23268 -0.82579 -2.91618 1.26250 -0.85341 1.03734 -1.06716 3.10011 0.00437 -3.12904 3.13447 0.00107 -0.00600 3.13877 -3.13624 0.00854 -0.01014 -3.12682 3.11665 -0.00002 1.59800 -2.54644 -0.50622 -1.53001 0.60874 2.64897 1.60819 -2.56040 -0.55195 -1.54805 0.56655 2.57500 0.98077 -1.25652 2.98129 -3.13154 0.91435 -1.13102 -1.04628 2.99961 0.95424 -0.97038 1.14287 -3.10444 3.14133 -1.02860 1.00727 1.04121 -3.12872 -1.09285 -0.47026 2.68618 1.69138 -1.43538 -2.51605 0.64038 -3.06896 1.07627 -0.95242 -0.88628 -3.02424 1.23025 1.15993 -0.97804 -3.00673 0.94908 3.06481 -1.08920 -1.17289 0.94284 3.07202 3.06832 -1.09915 1.03004 -0.95898 1.23191 -3.02706 -3.07479 -0.88390 1.14031 1.09228 -3.00001 -0.97580 -1.48670 1.63000 0.62924 -2.53724 2.69981 -0.46668 0.44115 -2.70103 2.55219 -0.58998 -1.66395 1.47707 0.03416 -3.13123 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0.00004 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00012 -0.00014 0.00005 0.00022 -0.00008 0.00002 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00006 -0.00024 0.00018 -0.00005 0.00001 -0.00007 0.00002 0.00008 0.00002 -0.00003 0.00008 -0.00005 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00017 -0.00003 0.00006 -0.00006 -0.00008 -0.00008 0.00005 -0.00016 0.00003 -0.00008 0.00015 -0.00001 -0.00005 0.00010 -0.00012 0.00008 0.00000 -0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00001 0.00004 -0.00023 -0.00035 -0.00028 -0.00003 -0.00015 -0.00008 -0.00013 0.00005 -0.00014 -0.00028 -0.00010 -0.00029 -0.00010 -0.00010 -0.00008 0.00007 0.00007 0.00009 0.00007 0.00000 0.00013 0.00007 -0.00010 0.00002 -0.00016 -0.00004 0.00008 -0.00017 -0.00200 -0.00225 -0.00082 -0.00080 -0.00087 0.00110 0.00112 0.00105 0.00095 0.00078 0.00069 -0.00112 -0.00129 -0.00138 0.00035 0.00048 0.00031 0.00026 0.00039 0.00022 0.00029 0.00041 0.00024 -0.00020 -0.00011 -0.00004 -0.00005 0.00004 0.00012 -0.00020 -0.00011 -0.00004 -0.00027 -0.00015 -0.00041 -0.00029 -0.00024 -0.00012 0.00003 0.00007 0.00006 -0.00015 -0.00011 -0.00012 0.00003 0.00007 0.00006 -0.00013 -0.00061 -0.00040 -0.00026 -0.00073 -0.00053 -0.00017 -0.00065 -0.00044 0.00030 0.00020 0.00042 0.00061 0.00051 0.00072 0.00052 0.00042 0.00064 0.00352 0.00377 0.00332 0.00357 0.00337 0.00363 -0.00018 0.00000 -0.00024 -0.00006 -0.00020 -0.00002 -0.00001 0.00018 -0.00012 0.00007 -0.00011 -0.00012 0.00001 0.00000 0.00026 0.00012 0.00008 -0.00005 -0.00017 -0.00012 -0.00001 0.00004 -0.00008 -0.00021 0.00009 -0.00004 0.00015 0.00005 0.00008 -0.00002 -0.00005 0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00010 0.00004 0.00043 0.00057 0.00054 0.00039 0.00052 0.00050 0.00057 0.00070 0.00067 0.00056 0.00051 0.00056 0.00078 0.00073 0.00078 0.00075 0.00071 0.00076 2.41296 2.80723 2.79823 2.78460 2.64898 2.67749 1.92234 2.63183 2.80535 2.79774 2.96429 2.93925 2.87823 2.09597 2.98467 2.09642 2.94004 2.09186 2.09295 2.92493 2.90261 2.09011 2.85183 2.09015 2.09440 2.10517 2.09151 2.66784 2.66270 2.71981 2.69650 2.63302 2.08971 2.11271 2.08900 2.67409 2.70392 2.07314 2.05751 2.67298 2.07042 2.07180 2.91701 2.09152 2.08404 2.92058 2.09164 2.08454 2.08456 2.09010 2.08950 2.08727 2.08800 2.08976 1.99827 1.99797 1.97210 1.91030 2.19428 2.17855 2.06051 2.18207 2.04049 1.92766 1.94506 1.85091 1.94414 1.87571 1.91676 1.89019 1.99440 1.86376 1.98468 1.86181 1.86035 1.93369 1.92274 1.90736 1.90788 1.93244 1.85834 1.91951 1.91912 1.89076 1.91869 1.87001 1.94499 1.91116 1.90420 1.90990 1.94901 1.92878 1.85989 1.92781 1.98597 1.88148 1.89770 1.90875 1.85989 2.03119 2.21266 2.03925 2.22933 2.14421 1.90945 2.07287 2.35745 1.85286 2.10864 2.10670 2.06758 1.91048 1.99577 1.91153 1.87510 1.88435 1.88330 1.84826 2.33381 2.10109 2.10452 2.09953 2.07911 1.90388 2.10218 2.27711 2.03838 2.13871 2.10608 2.13886 2.07290 2.07141 1.96336 1.88684 1.87559 1.93209 1.91068 1.89317 1.97704 1.87518 1.91778 1.91227 1.92405 1.85277 1.91834 1.94877 1.92625 1.89441 1.89049 1.88416 1.93675 1.93634 1.92965 1.88301 1.88943 1.88689 -1.03957 1.19206 -3.03877 2.92641 -1.12514 0.92722 1.04323 -1.09676 3.12776 -2.91061 1.23259 -0.82608 -2.91628 1.26240 -0.85349 1.03741 -1.06709 3.10020 0.00443 -3.12904 3.13460 0.00113 -0.00611 3.13879 -3.13640 0.00850 -0.01006 -3.12698 3.11465 -0.00228 1.59718 -2.54723 -0.50708 -1.52891 0.60987 2.65002 1.60914 -2.55962 -0.55126 -1.54916 0.56526 2.57363 0.98112 -1.25605 2.98160 -3.13128 0.91474 -1.13080 -1.04600 3.00002 0.95448 -0.97059 1.14276 -3.10448 3.14128 -1.02856 1.00739 1.04101 -3.12883 -1.09289 -0.47052 2.68602 1.69096 -1.43567 -2.51629 0.64026 -3.06892 1.07634 -0.95236 -0.88643 -3.02435 1.23013 1.15996 -0.97797 -3.00667 0.94895 3.06420 -1.08960 -1.17315 0.94210 3.07149 3.06814 -1.09979 1.02959 -0.95868 1.23212 -3.02664 -3.07419 -0.88339 1.14103 1.09280 -2.99959 -0.97516 -1.48318 1.63378 0.63256 -2.53367 2.70318 -0.46305 0.44096 -2.70103 2.55195 -0.59004 -1.66415 1.47704 0.03415 -3.13105 -3.12087 -0.00288 3.11993 -0.02907 -0.00665 3.12754 -0.02368 3.11821 3.13894 -0.00236 -3.12308 0.01171 -0.00127 3.13351 -3.13614 0.00170 0.00508 -3.14025 3.12230 -0.01259 -0.01024 3.13806 0.00786 -3.14036 -3.12641 0.00855 0.00085 -3.13412 3.13586 0.00090 -1.07483 1.02853 3.12429 3.09529 -1.08454 1.01123 1.00913 3.11248 -1.07494 -1.10474 0.98838 3.08168 3.08506 -1.10501 0.98829 1.05222 -3.13785 -1.04455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.008813 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.314090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 14 6 10 15 16 18 39 14 21 22 6 7 11 25 9 26 8 27 28 10 14 29 13 30 31 32 33 12 17 13 16 18 34 35 36 19 20 37 38 20 40 41 23 42 43 24 44 45 46 47 48 49 50 51 1.2769 1.4854 1.4807 1.4735 1.4017 1.4169 1.0173 1.3927 1.4846 1.4805 1.5687 1.5554 1.5231 1.1091 1.5794 1.1094 1.5559 1.107 1.1075 1.5478 1.536 1.1061 1.5091 1.1061 1.1083 1.114 1.1068 1.4118 1.409 1.4392 1.4269 1.3934 1.1058 1.118 1.1055 1.4151 1.4309 1.0971 1.0888 1.4145 1.0956 1.0963 1.5436 1.1068 1.1028 1.5455 1.1069 1.1031 1.1031 1.106 1.1057 1.1045 1.1049 1.1058 -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 = -0.0001|-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 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 6 6 10 16 16 18 14 14 21 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 27 7 7 7 10 10 14 6 6 6 13 13 30 2 2 2 8 8 32 5 5 12 11 11 13 9 9 12 1 1 4 2 2 2 34 34 35 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 4 4 4 23 23 42 4 4 4 24 24 44 21 21 21 46 46 47 22 22 22 49 49 50 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 15 15 18 39 39 21 22 22 7 11 25 11 25 25 5 9 26 9 26 26 8 27 28 27 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 32 33 32 33 33 12 17 17 13 16 16 12 18 18 4 8 8 34 35 36 35 36 36 12 19 19 20 37 37 13 38 38 20 40 40 19 41 41 23 42 43 42 43 43 24 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.4956 114.4749 112.9987 109.4514 125.7233 124.8218 118.0642 125.0247 116.9061 110.4507 111.449 106.0499 111.3895 107.4653 109.8182 108.3063 114.2717 106.7878 113.7144 106.6678 106.5853 110.7889 110.1608 109.2817 109.3132 110.7311 106.4743 109.9749 109.9629 108.3282 109.9543 107.135 111.4297 109.5066 109.1035 109.4268 111.6685 110.5083 106.5637 110.4551 113.7877 107.8081 108.7382 109.3605 106.5509 116.3831 126.775 116.8369 127.7297 122.8544 109.4045 118.7663 135.0745 106.1592 120.8127 120.7185 118.4532 109.4652 114.3482 109.5264 107.4338 107.961 107.9044 105.8991 133.7131 120.3863 120.5836 120.2915 119.1235 109.0847 120.4465 130.4685 116.788 122.5383 120.6725 122.5465 118.768 118.6844 112.4828 108.1094 107.4601 110.704 109.4781 108.4751 113.2732 107.4487 109.8786 109.5693 110.2314 106.1567 109.9158 111.6509 110.3729 108.5369 108.3172 107.9549 110.9704 110.9459 110.5596 107.8882 108.2558 108.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 39 39 16 16 39 39 21 21 22 22 14 14 14 22 22 22 14 14 14 21 21 21 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 7 7 25 25 2 2 2 5 5 5 26 26 26 5 5 5 27 27 27 28 28 28 7 7 7 14 14 14 29 29 29 7 7 10 10 29 29 6 6 30 30 31 31 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 3 3 12 12 11 11 37 37 16 16 40 40 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 26 5 9 26 8 32 33 8 32 33 34 35 36 34 35 36 12 19 12 19 13 38 13 38 1 8 1 8 23 42 43 23 42 43 24 44 45 24 44 45 2 9 26 2 9 26 2 9 26 8 27 28 8 27 28 8 27 28 12 17 12 17 12 17 13 30 31 13 30 31 13 30 31 10 14 29 10 14 29 10 14 29 2 32 33 2 32 33 2 32 33 1 4 1 4 1 4 12 18 12 18 12 18 13 16 13 16 20 37 20 37 9 18 9 18 3 19 3 19 3 38 3 38 20 40 20 40 19 41 19 41 17 41 17 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -59.5501 68.3202 -174.0927 167.6729 -64.4569 53.1302 59.7802 -62.8427 179.2155 -166.7496 70.6275 -47.3143 -167.0846 72.3361 -48.8968 59.4353 -61.144 177.6231 0.2502 -179.2808 179.5921 0.0611 -0.3441 179.8385 -179.6932 0.4893 -0.581 -179.1534 178.5711 -0.0013 91.5584 -145.9002 -29.0041 -87.6629 34.8785 151.7746 92.1425 -146.7 -31.6242 -88.6966 32.4609 147.5367 56.1938 -71.9935 170.8154 -179.424 52.3886 -64.8025 -59.9476 171.865 54.6739 -55.5988 65.4816 -177.8715 179.985 -58.9346 57.7124 59.6569 -179.2626 -62.6157 -26.9437 153.9065 96.9087 -82.2411 -144.1589 36.6913 -175.8382 61.6657 -54.5697 -50.7801 -173.2763 70.4884 66.4588 -56.0373 -172.2727 54.3785 175.6005 -62.4064 -67.2015 54.0205 176.0136 175.8016 -62.9764 59.0167 -54.9456 70.5834 -173.4377 -176.1727 -50.6437 65.3351 62.5831 -171.8879 -55.9091 -85.1814 93.3923 36.0529 -145.3733 154.6876 -26.7386 25.2759 -154.7574 146.23 -33.8033 -95.3371 84.6296 1.9574 -179.4061 -178.8058 -0.1693 178.765 -1.6592 -0.3814 179.1944 -1.3711 178.6533 179.8432 -0.1323 -178.9292 0.6778 -0.0725 179.5345 -179.6836 0.1096 0.2861 -179.9208 178.886 -0.7238 -0.5911 179.7991 0.4532 -179.9301 -179.1275 0.4892 0.0483 -179.5686 179.6659 0.049 -61.6079 58.8978 178.9779 177.3248 -62.1695 57.9107 57.7861 178.2918 -61.6281 -63.3289 56.6005 176.535 176.7162 -63.3544 56.5801 60.2445 -179.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 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0.00061 -0.00047 0.00063 -0.00100 -0.00178 -0.00078 -0.00098 -0.00020 -0.00047 0.00099 0.00254 0.00027 -0.00002 0.00003 0.00012 -0.00003 0.00002 0.00017 0.00012 0.00001 0.00004 -0.00012 -0.00008 0.00012 0.00021 0.00042 0.00011 0.00007 0.00368 0.00032 0.00014 0.00014 0.00010 0.00046 0.00006 -0.00683 -0.00073 0.00259 -0.00035 -0.00126 0.00074 -0.00177 0.00288 -0.00096 0.00064 -0.00059 0.00075 -0.00290 0.00228 0.00639 0.02835 -0.00130 -0.00273 0.00035 0.00049 -0.00332 -0.00109 -0.00051 -0.00932 -0.01421 -0.02071 0.01369 -0.00540 0.00691 -0.00254 0.02547 0.00084 0.04191 0.00687 0.01769 0.02615 0.00066 -0.03418 -0.02092 0.02130 0.05825 0.14852 -0.06129 0.01980 0.00252 0.00512 0.04888 0.02529 0.04161 -0.03031 0.03031 -0.01811 0.01217 0.00794 0.01787 0.01181 0.00221 0.00211 -0.00065 0.00351 0.08334 -0.02632 0.00404 0.00078 -0.00690 -0.04360 -0.02617 0.01299 -0.01848 -0.33347 -0.21542 -0.18908 -0.35701 -0.10488 0.36625 -0.04924 0.20615 -0.26390 0.30328 -0.03217 -0.00603 0.14358 -0.34775 -0.52414 -0.72646 -0.18565 -0.15960 0.44627 0.45685 1.11594 0.13284 0.13405 -0.01157 -0.63215 0.46868 0.26317 0.27182 0.45956 0.00627 -0.52384 -0.17944 -0.32973 0.44095 0.14115 -0.08504 0.29451 -0.02627 -0.26585 0.20704 0.30326 0.16038 0.21866 0.14381 -0.29837 -0.30160 -0.21212 -0.04598 -0.11645 0.13283 -0.11350 0.02808 -0.10452 -0.13421 -0.15477 -0.16157 0.29690 -0.31646 -0.19764 -0.04989 -0.21270 0.39627 -0.00406 -0.12604 -0.11994 0.20724 -0.03436 0.31603 0.14583 0.30134 -0.39678 -0.01435 0.30004 0.14926 0.02658 -0.30110 0.12232 -0.01870 0.25397 -0.01885 -0.55004 0.02398 -0.31073 -0.02634 0.08996 -0.17837 -0.44517 0.32853 -0.04285 0.15944 -0.21357 -0.04356 -0.06134 -0.11100 0.23092 0.07095 0.27737 -0.33821 0.09962 -0.05743 0.16720 -0.02806 0.18136 0.23529 0.14012 -0.02808 -0.24293 -0.07626 -0.34889 0.10772 0.50535 0.04096 0.02125 -0.54064 -0.31537 0.06132 -0.16981 -0.00393 0.28325 -0.47329 -0.12615 -0.16399 0.02701 0.29502 -0.30868 0.54960 -0.96173 -0.29557 0.00945 0.01858 -0.04299 0.13122 0.29887 0.20810 -0.30966 -0.00443 0.34543 0.01083 -0.01419 -0.16052 0.05184 -0.52646 -0.28814 1.27121 -0.99076 -0.93047 -0.90182 -0.03992 -1.04883 0.18933 0.11325 0.53356 -0.25972 0.00364 0.31246 -0.31238 0.02420 0.02281 0.06042 0.11418 -0.02254 0.41123 0.31272 -0.13092 0.12803 -0.08055 -0.03600 -0.00894 -0.07443 0.06164 -0.01805 -0.01579 0.14682 -0.13639 -0.00926 0.04598 -0.24627 -0.01943 -0.05592 0.06556 -0.02472 0.05561 -0.00343 0.00059 -0.00182 -0.01859 -0.09475 -0.02512 0.05672 -0.03537 -0.00472 -0.00392 -0.01602 -0.01115 0.02425 0.00698 0.00119 0.00141 -0.00056 -0.00724 -0.02204 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.7504 -1.4607 1.1241 1.9900 -116.6988 -136.8082 -148.3798 8.9982 -18.2745 -0.8337 17.2635 -2.8459 -14.4176 8.9982 -18.2745 -0.8337 109.6789 8.1490 -2.7260 26.4911 -53.2872 -45.4964 39.6742 -12.9285 6.6853 -9.2144 -7164.6754 -2636.4439 -1278.2004 -39.9849 -357.8998 -101.2704 -38.2868 -43.9980 -15.4357 -1743.9341 -1543.9775 -661.9815 39.9072 -0.7329 34.3781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769203 0.1374503 0.1213965 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= 286 286 286 286 286 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17077 LenP2D= 52995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 286 286 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1015.95815165992 -1015.99572057596 -0.037568916034 -1016.28108112298 -0.285360547025 -1015.32481220169 0.956268921289 -1016.34601572228 -1.021203520590 -1016.43557455670 -0.089558834413 -1016.43960300159 -0.004028444893 -1016.43988013957 -0.000277137977 -1016.43997714525 -0.000097005679 -1016.43998122005 -0.000004074799 -1016.43999138345 -0.000010163400 -1016.43999205856 -0.000000675119 -1016.43999178506 0.000000273500 -1016.43999217267 -0.000000387603 -1016.43999218998 -0.000000017310 -1016.43999219028 -0.000000000307 -1016.43999219040 -0.000000000120 -1016.43999219045 -0.000000000042 -1016.43999219 18 1.012749016754e+03 -6.633167025637e+03 2.470174412307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 2818572288 MDV= 1878006918 LenX= 1878006918 LenY= 1877920041 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95228696e-01 -5.74668025e-01 4.42238653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 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 1 1 1 1 1 -0.012152563 0.015841430 -0.053948308 0.000010779 -0.003901920 0.008778804 0.027449988 -0.013884796 -0.009949438 0.008908519 0.003257004 0.002517731 0.009875724 0.007361276 -0.004999347 0.003576537 -0.009095460 0.002728319 0.004802953 0.000277996 -0.003070998 0.004114960 0.006525529 0.008298271 -0.001608259 -0.003296617 0.002105802 0.001677167 0.001715549 -0.000266584 -0.006461185 0.000776948 0.004150671 -0.026673129 0.005013353 0.014277792 -0.012070844 0.019502299 -0.001298349 -0.010323337 -0.020217190 0.035057505 -0.001650339 0.002088499 0.008360646 0.020275612 -0.016570502 -0.003982565 -0.011827683 0.005984289 0.004539097 0.001666088 0.014615172 -0.007470363 0.002299735 -0.009323166 0.003197259 0.012744367 -0.010438983 -0.002957629 0.001321654 0.007843283 -0.011999709 -0.001178306 -0.000818139 0.003692484 -0.000261774 -0.007216459 -0.004586488 -0.006620142 -0.000126307 0.008639403 -0.004510166 0.003318264 0.005137720 0.003626458 0.002061198 0.003558470 0.002348065 0.001718721 -0.005159973 -0.001407299 -0.006733457 0.003225195 -0.000920121 -0.002088348 0.008266624 -0.001829469 0.007408131 0.000479073 -0.008012255 0.002337894 -0.004712907 -0.001937140 -0.002488192 -0.011926609 -0.002651914 0.004635128 0.002360620 -0.006448022 0.002272785 0.001038656 0.003169617 0.006546889 -0.011799219 0.006233529 -0.000158429 0.003148672 -0.004490114 -0.002260948 0.004931925 0.000404748 0.004959817 -0.002752758 0.005486237 -0.001588774 -0.002505009 0.006080225 -0.005410890 -0.000736747 0.001139333 -0.005128529 0.002161406 -0.004546985 -0.000980304 0.005428313 -0.001131608 0.005686601 -0.002825528 -0.002688794 -0.006144839 -0.001395430 0.008006619 -0.000372965 -0.000349644 0.003496668 0.002817368 -0.003034505 0.001490462 -0.006480301 0.003892074 -0.005220895 -0.003478000 -0.004767640 0.003546796 0.005462866 -0.000061757 -0.006582970 0.000364590 -0.001305806 -0.000547522 -0.002189362 0.007890776 0.053948308 0.008831312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.45994049881 -1016.45995650320 -0.000016004390 -1016.45995618848 0.000000314726 -1016.45995659352 -0.000000405040 -1016.45995663227 -0.000000038749 -1016.45995663901 -0.000000006746 -1016.45995663952 -0.000000000510 -1016.45995663955 -0.000000000026 -1016.45995664 8 1.011255830601e+03 -6.565402376878e+03 2.437266759495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 2818572288 MDV= 1878006918 LenX= 1878006918 LenY= 1877920041 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.714384 -14.035355 -14.021628 -13.978835 -9.982173 -9.940226 -9.928619 -9.924490 -9.923278 -9.921374 -9.906036 -9.903970 -9.902755 -9.899784 -9.897965 -9.897939 -9.895275 -9.893953 -9.892011 -9.890437 -9.890030 -9.887065 -9.883957 -9.882825 -0.928531 -0.886346 -0.842734 -0.833742 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13250 0.85921 0.96878 0.86532 1.22059 1.11999 1.03996 0.44366 0.39845 0.24253 1.15933 0.83093 0.82124 0.76259 0.92462 0.91481 1.18838 0.06087 0.05588 0.35172 1.15913 0.83117 0.82572 0.72470 1.02790 1.00572 1.08219 0.22416 0.19464 0.32956 1.15923 0.83104 0.82146 0.70348 1.02073 1.08022 0.96785 0.16960 0.27062 0.10352 1.17429 0.81394 0.71586 0.66119 0.86499 0.85811 0.90704 0.02041 0.03444 0.17890 1.17442 0.81401 0.72546 0.62870 0.82995 0.85189 0.88371 0.06828 0.06193 0.13516 1.17431 0.81406 0.72130 0.66186 0.84410 0.89340 0.91380 0.08587 0.20642 0.21244 1.17427 0.81396 0.72189 0.60596 0.86461 0.87097 0.90447 0.06576 0.02431 0.06815 1.17422 0.81411 0.71718 0.68202 0.88494 0.90816 0.88978 0.20666 0.20087 0.13297 1.17431 0.81411 0.72659 0.67822 0.84481 0.88189 0.90762 0.12494 0.11208 0.22491 1.17435 0.81377 0.75266 0.40335 0.87454 0.88925 0.83320 -0.16045 -0.07027 -0.00655 1.17424 0.81367 0.74399 0.51451 0.89515 0.89203 0.86624 0.04651 0.06438 0.19072 1.17427 0.81387 0.74500 0.38268 0.88611 0.88355 0.85490 -0.08932 -0.06822 0.04720 1.17456 0.81392 0.78383 0.30052 0.83773 0.77549 0.86016 0.12046 0.10275 0.05670 1.17428 0.81432 0.73391 0.69354 0.94351 0.79962 0.93551 0.23774 0.09850 0.21819 1.17430 0.81391 0.75853 0.31059 0.86955 0.90919 0.82195 0.05543 -0.03780 0.09673 1.17434 0.81406 0.74486 0.57225 0.88466 0.88747 0.85224 0.21328 0.11448 0.25266 1.17434 0.81417 0.74651 0.54600 0.87989 0.82510 0.89284 0.15147 0.16752 0.24615 1.17433 0.81417 0.74395 0.54669 0.90198 0.88125 0.84607 0.17543 0.11419 0.17541 1.17441 0.81417 0.75309 0.51668 0.87203 0.89611 0.83091 0.03140 0.15772 0.15795 1.17432 0.81427 0.73449 0.62321 0.83155 0.92186 0.87835 0.12091 0.13124 0.12100 1.17432 0.81427 0.73430 0.63637 0.94610 0.89754 0.78912 0.17770 0.15227 0.06218 1.17426 0.81438 0.72693 0.67648 0.92669 0.87537 0.90322 0.23102 0.14701 0.18833 1.17426 0.81437 0.72715 0.67625 0.90530 0.90719 0.89233 0.19335 0.19551 0.16607 0.51331 0.25706 0.51752 0.24359 0.51218 0.22757 0.51528 0.26712 0.51698 0.25453 0.51370 0.26355 0.51190 0.24775 0.51014 0.25511 0.51611 0.27513 0.51334 0.26360 0.51136 0.29274 0.51334 0.26469 0.51681 0.25162 0.51522 0.22110 0.49508 0.20402 0.51506 0.25937 0.51662 0.27064 0.51667 0.28277 0.50855 0.23110 0.51519 0.26438 0.51727 0.24914 0.50874 0.23880 0.51107 0.28655 0.50919 0.27586 0.51008 0.26233 0.50996 0.27088 0.50895 0.27431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N 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 H H H H H -0.290987 -0.070376 -0.404904 -0.127750 -0.229168 -0.173505 -0.527572 -0.114350 -0.610923 -0.489502 0.496141 -0.201436 0.369965 0.173885 -0.649112 0.227601 -0.510293 -0.443981 -0.373462 -0.204471 -0.351198 -0.384177 -0.663675 -0.651786 0.229633 0.238888 0.260247 0.217601 0.228484 0.222751 0.240354 0.234750 0.208759 0.223062 0.195899 0.221968 0.231567 0.263682 0.300896 0.225569 0.212737 0.200555 0.260347 0.220424 0.233583 0.252461 0.202378 0.214954 0.227590 0.219158 0.216739 0.00000 2.08400098e-01 -4.53774416e-01 5.93571196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5297 -1.1534 1.5087 1.9716 -116.1098 -136.7264 -148.1742 8.1558 -19.1820 -1.1394 17.5603 -3.0563 -14.5041 8.1558 -19.1820 -1.1394 101.4032 11.5820 3.1204 22.7736 -54.8393 -44.3289 36.4319 -10.7369 9.2053 -10.2647 -7549.6592 -2620.1901 -1363.5150 -60.2152 -382.6781 -105.2968 -41.7642 -37.9222 -20.5925 -1809.2401 -1617.1972 -660.5576 28.7177 10.3974 34.9776 0 -1016.4599566 8.804E-9 1.925E-5 13.0556832,-2.2722489,-10.7834343,6.0636189,-14.2613198,-0.8471089 C01 [X(C20H27N3O1)] 0.2084001 -0.4537744 0.5935712 @ 0.000032567 -0.000000574 -0.000019019 -0.000040890 -0.000007706 0.000044138 -0.000011432 0.000002579 0.000006407 -0.000034351 0.000025642 0.000006990 0.000039959 0.000009450 0.000020667 0.000073978 -0.000047362 -0.000005597 -0.000007496 0.000007043 -0.000030666 0.000021502 -0.000001874 0.000032066 0.000006299 -0.000009670 0.000004622 -0.000053903 0.000024315 -0.000052119 -0.000002474 -0.000047165 0.000021379 -0.000017133 0.000017113 0.000025831 0.000035786 0.000002848 -0.000037667 -0.000014142 -0.000010969 0.000027527 -0.000003724 0.000058500 0.000023593 0.000021418 0.000007859 -0.000010340 -0.000000119 -0.000003841 -0.000005750 -0.000046161 -0.000000992 0.000031220 -0.000019951 0.000023385 -0.000002518 0.000003005 0.000008967 -0.000013571 -0.000007602 0.000020281 -0.000031071 0.000031155 -0.000007130 0.000012830 0.000021791 -0.000028361 -0.000000150 -0.000032874 -0.000000132 0.000003234 -0.000013052 0.000002469 -0.000016364 -0.000009556 0.000004580 -0.000005500 -0.000013442 0.000003100 0.000005653 -0.000001173 0.000016585 -0.000003385 0.000004904 -0.000022267 -0.000020803 -0.000010632 0.000003033 0.000002437 0.000014620 0.000016165 0.000003606 0.000002846 -0.000019002 0.000022041 0.000016499 -0.000003104 0.000016292 0.000005733 -0.000017229 0.000003155 -0.000001401 -0.000004550 0.000013564 -0.000003992 -0.000017067 -0.000005183 0.000013541 -0.000001308 -0.000015126 0.000001303 0.000003789 0.000008634 -0.000009108 0.000010982 -0.000002038 -0.000005818 -0.000001171 -0.000001871 0.000002218 -0.000000316 -0.000010638 0.000006343 -0.000007323 0.000002201 0.000004523 -0.000008979 0.000006951 -0.000000035 0.000011676 -0.000014812 -0.000009395 -0.000014244 -0.000003789 -0.000009985 0.000008325 -0.000001805 -0.000008701 0.000016366 -0.000017226 0.000002279 0.000013855 -0.000006558 -0.000001846 -0.000020203 -0.000010354 0.000018826 -0.000013206 0.000007060 0.000009294 -0.000003161 -0.000008179 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000159829 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29495.inp" -scrdir="/scratch/" chk=000159829-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000159829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 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 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000055 0.092737 0.024186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.779018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.4198114617 294 684 294 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H27N3O 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 0 298.2334999999998 AuxInfo=1/0/N:23,24,15,21,22,20,17,19,7,9,18,10,13,8,11,5,16,6,12,14,3,2,4,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,13.3,15.3,17.3,19.3,20.3,24.1/rA:51O1NNNCCCCCCC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s1s4s8;s2;s3s12;s11;s3s13;s16;s17s19;s4;s4;s21;s22;s5;s6;s7;s7;s8;s9;s9;s10;s10;s15;s15;s15;s17;s18;s3;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3769203 0.1374503 0.1213965 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 17077 LenP2D= 52995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 286 286 287 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1016.00369859237 -1015.97968502009 0.024013572274 -1016.27804424805 -0.298359227960 -1016.23680463243 0.041239615619 -1016.43169850136 -0.194893868928 -1016.45607347710 -0.024374975742 -1016.45932681558 -0.003253338472 -1016.45981968618 -0.000492870605 -1016.45984236658 -0.000022680397 -1016.45984578156 -0.000003414982 -1016.45993723135 -0.000091449791 -1016.45993805269 -0.000000821334 -1016.45993778747 0.000000265216 -1016.45993822072 -0.000000433245 -1016.45993822726 -0.000000006546 -1016.45993822825 -0.000000000985 -1016.45993822859 -0.000000000347 -1016.45993822865 -0.000000000055 -1016.45993822865 -0.000000000001 -1016.45993823 19 1.011255915240e+03 -6.565402373718e+03 2.437266708788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 2818572288 MDV= 1878006426 LenX= 1878006426 LenY= 1877919549 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= 43365 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134213. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.92D+02 9.86D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.06D+02 2.30D+00. 153 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.17D-01 5.17D-02. 153 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.17D-04 8.66D-04. 87 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.34D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.26D-12 7.81D-08. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.16D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 705 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.025 7.343 239.500 -25.622 26.339 195.961 439.611 7.746 426.036 -81.745 92.962 388.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5356.600S Fri Sep 1 16:28:01 2017 -18.71438 -14.03536 -14.02162 -13.97882 -9.98217 -9.94023 -9.92862 -9.92449 -9.92328 -9.92137 -9.90603 -9.90397 -9.90275 -9.89979 -9.89797 -9.89794 -9.89527 -9.89395 -9.89201 -9.89044 -9.89003 -9.88707 -9.88396 -9.88283 -0.92853 -0.88635 -0.84273 -0.83374 -0.76564 -0.72874 -0.72139 -0.69791 -0.68716 -0.66646 -0.66238 -0.65068 -0.62161 -0.60814 -0.58526 -0.58014 -0.56794 -0.54559 -0.53798 -0.53051 -0.50051 -0.47842 -0.46727 -0.46373 -0.44358 -0.43317 -0.43064 -0.42413 -0.41820 -0.40705 -0.39957 -0.39361 -0.38467 -0.37804 -0.37380 -0.37164 -0.36661 -0.36078 -0.35659 -0.35643 -0.35059 -0.34869 -0.33816 -0.33424 -0.33154 -0.32770 -0.32028 -0.31494 -0.31422 -0.30880 -0.30679 -0.30006 -0.29309 -0.28486 -0.28206 -0.27363 -0.26945 -0.25926 -0.22800 -0.19439 -0.19231 -0.18712 -0.17049 -0.14819 -0.03529 -0.01226 -0.00233 0.03292 0.05559 0.06850 0.07883 0.08652 0.09543 0.09629 0.09743 0.10189 0.10805 0.11202 0.11311 0.11643 0.11956 0.12339 0.13290 0.13542 0.14023 0.14292 0.14701 0.14835 0.15267 0.15751 0.16034 0.16342 0.16730 0.17201 0.17463 0.17659 0.17930 0.18893 0.18923 0.19148 0.19407 0.19976 0.20081 0.20965 0.21249 0.21605 0.22207 0.22260 0.22944 0.22987 0.24083 0.24553 0.25153 0.25368 0.25818 0.26034 0.26353 0.27417 0.27485 0.28090 0.28381 0.29321 0.29556 0.29708 0.30257 0.31000 0.31556 0.31757 0.33165 0.33592 0.33917 0.34589 0.35084 0.35640 0.36188 0.36555 0.37232 0.37305 0.38002 0.38446 0.39041 0.39970 0.40233 0.40306 0.40703 0.41540 0.42010 0.42101 0.42332 0.43189 0.43634 0.44144 0.45261 0.45784 0.46046 0.46940 0.47526 0.48615 0.49465 0.50162 0.50493 0.52254 0.52422 0.53500 0.54119 0.54446 0.55235 0.56126 0.57763 0.58811 0.59430 0.60099 0.61670 0.61807 0.62942 0.63374 0.64847 0.67264 0.67700 0.70929 0.71445 0.73036 0.74788 0.76677 0.77709 0.79051 0.80648 0.82105 0.83298 0.83783 0.85363 0.87133 0.88104 0.89609 0.89716 0.90769 0.91503 0.93052 0.93726 0.95145 0.95473 0.96709 0.97676 0.98275 0.98988 0.99742 1.00776 1.01596 1.03114 1.04755 1.05935 1.06468 1.07913 1.08649 1.09423 1.09940 1.10198 1.10654 1.11895 1.13402 1.14695 1.14788 1.16079 1.17065 1.18597 1.18881 1.20575 1.20999 1.23350 1.24712 1.25284 1.26632 1.28376 1.30153 1.32479 1.35916 1.37065 1.43159 1.44500 1.47738 1.49112 1.50225 1.53292 1.58595 1.60827 1.76177 22.33689 22.48648 22.51317 22.53137 22.53471 22.56720 22.58364 22.60686 22.61786 22.62215 22.64663 22.64843 22.67092 22.68711 22.70756 22.71200 22.72062 22.75237 22.78378 22.83509 31.50193 31.53029 31.58599 41.59665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N 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 H H H H H -0.291001 -0.070320 -0.404910 -0.127748 -0.229359 -0.173407 -0.527443 -0.114457 -0.610867 -0.489512 0.496175 -0.201655 0.370018 0.173943 -0.649151 0.227639 -0.510237 -0.443950 -0.373522 -0.204439 -0.351195 -0.384191 -0.663702 -0.651785 0.229657 0.238898 0.260242 0.217594 0.228504 0.222725 0.240357 0.234747 0.208755 0.223068 0.195900 0.221971 0.231575 0.263675 0.300898 0.225582 0.212723 0.200560 0.260336 0.220431 0.233586 0.252462 0.202382 0.214956 0.227588 0.219165 0.216738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.291001 -0.070320 -0.104012 -0.127748 0.000299 0.065491 -0.049607 0.114047 -0.147785 -0.046011 0.496175 -0.201655 0.370018 0.173943 -0.008212 0.227639 -0.278661 -0.180275 -0.147940 0.008284 0.109701 0.069826 0.006099 0.011705 0.00000 -1.88710028e-01 -4.43313235e-01 -6.07967516e-01 2.76024919e+02 7.34254760e+00 2.39500056e+02 -2.56215679e+01 2.63385619e+01 1.95960607e+02 -13.3290 -9.4897 -5.0364 -0.0007 -0.0006 -0.0005 17.7474 28.6499 37.0383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6184 28.6256 36.9940 56.2214 70.6302 76.4022 111.0191 117.5819 143.6761 159.1036 164.1771 197.9306 209.6751 214.4284 220.9374 233.9294 241.0944 265.5106 285.7277 300.5848 318.7796 326.4779 358.1820 360.4305 392.9043 413.5041 429.9625 448.9549 469.5917 491.5140 498.8943 529.8849 535.3509 556.4937 577.2702 596.8991 605.8401 617.1083 638.1513 704.1249 706.3848 733.4566 752.4084 761.2688 777.2173 778.6367 790.7628 796.2874 807.5213 833.2888 876.0113 882.3849 892.0515 912.3260 927.2198 940.9952 950.1097 964.2444 982.0260 1021.4736 1031.9605 1036.5469 1047.9388 1063.8345 1070.1219 1079.9046 1083.5337 1094.6758 1097.4188 1103.6517 1108.3404 1121.1329 1131.3972 1143.8748 1171.3861 1172.7435 1185.4722 1209.5669 1214.6747 1218.1912 1230.1488 1236.4563 1255.1814 1262.2469 1272.7863 1288.0244 1296.6080 1308.5879 1310.6230 1316.8946 1320.7912 1332.5081 1339.4803 1343.5149 1356.0379 1357.8064 1368.8888 1383.4987 1387.5517 1405.8743 1414.2187 1416.9238 1432.5129 1451.6028 1451.8264 1458.3405 1464.9916 1466.4089 1468.2566 1476.8576 1478.6365 1482.8557 1485.5150 1495.6758 1497.2172 1499.5586 1563.2463 1569.5948 1616.5474 1627.6555 2872.0130 2918.4965 2970.7153 2979.2409 2981.6210 2982.7788 2983.6173 2988.3772 2997.6884 3002.8542 3006.2605 3007.1246 3021.9098 3031.7186 3045.1649 3060.0178 3065.0158 3066.0026 3082.0119 3082.9519 3091.1979 3100.8280 3114.7445 3131.0262 3152.7921 3218.1273 3612.1687 4.1427 4.3042 3.8223 2.9111 3.8873 3.5400 2.7067 4.1156 3.1066 2.9476 2.7185 3.3663 1.1759 2.8087 1.2419 2.6495 1.2303 3.5257 2.6162 4.4455 2.7843 3.1079 2.6450 3.6512 3.7631 2.8265 3.3610 3.8296 4.0306 1.2828 3.0917 3.1993 2.9295 3.9956 3.8587 3.4456 3.3864 4.3917 2.7164 5.6288 5.6916 4.4527 1.5259 1.8391 1.4769 1.2726 1.9438 2.6913 2.3035 5.1274 1.8821 1.9614 1.8139 2.7097 2.1854 2.2176 1.3550 2.2164 2.3208 2.6937 2.1845 2.2639 2.2589 2.6452 2.0616 1.8379 2.5822 1.8776 2.0560 1.8296 2.6045 2.0398 1.4818 2.1600 1.3610 1.3122 1.8555 2.6204 1.6822 1.3960 1.4515 2.0304 1.4424 1.4522 1.5139 1.8789 1.4178 1.3514 1.4425 1.7256 1.2860 1.3075 1.2755 2.2987 1.3081 1.3887 1.4763 1.2167 1.2113 2.8209 2.5388 3.2777 1.1576 1.7592 1.3372 1.4123 1.1012 1.0447 1.0430 1.0977 1.0562 1.0554 1.0767 1.0992 1.0992 3.1567 6.8026 6.1869 7.2662 8.0596 1.0548 1.0672 1.0700 1.0754 1.0364 1.0370 1.0592 1.0838 1.0641 1.0670 1.0810 1.0747 1.0928 1.0982 1.1009 1.0976 1.0989 1.1004 1.0990 1.0983 1.1017 1.1016 1.0864 1.0907 1.0983 1.0981 1.0807 0.0008 0.0021 0.0031 0.0054 0.0114 0.0122 0.0197 0.0335 0.0378 0.0440 0.0432 0.0777 0.0305 0.0761 0.0357 0.0854 0.0421 0.1464 0.1258 0.2366 0.1667 0.1952 0.1999 0.2795 0.3423 0.2847 0.3661 0.4548 0.5237 0.1826 0.4534 0.5293 0.4947 0.7290 0.7576 0.7233 0.7323 0.9854 0.6518 1.6442 1.6733 1.4113 0.5090 0.6280 0.5256 0.4546 0.7161 1.0054 0.8850 2.0977 0.8510 0.8998 0.8504 1.3289 1.1070 1.1570 0.7207 1.2141 1.3187 1.6560 1.3707 1.4331 1.4615 1.7638 1.3910 1.2628 1.7862 1.3256 1.4589 1.3130 1.8850 1.5106 1.1176 1.6652 1.1003 1.0633 1.5364 2.2588 1.4623 1.2206 1.2942 1.8289 1.3389 1.3632 1.4450 1.8366 1.4044 1.3635 1.4599 1.7632 1.3218 1.3678 1.3484 2.4447 1.4172 1.5085 1.6299 1.3722 1.3741 3.2849 2.9917 3.8772 1.3996 2.1841 1.6607 1.7697 1.3924 1.3236 1.3247 1.4106 1.3606 1.3673 1.3999 1.4487 1.4518 4.1823 9.7944 8.9805 11.1876 12.5803 5.1262 5.3559 5.5637 5.6236 5.4284 5.4357 5.5556 5.7025 5.6339 5.6684 5.7564 5.7259 5.8799 5.9474 6.0151 6.0556 6.0821 6.0944 6.1503 6.1505 6.2024 6.2408 6.2101 6.2999 6.4321 6.7002 8.3083 2.8004 0.9571 0.7661 0.5666 0.3521 0.5401 3.4294 0.8374 3.7172 0.8894 0.6900 9.8371 0.6735 2.1951 0.3895 1.7571 0.6273 0.4611 2.2288 2.5130 1.9650 3.1628 8.3499 3.6007 3.5228 5.6500 0.7567 7.1151 3.7276 93.2622 12.4141 5.3929 2.2316 0.0605 4.1966 4.0491 4.6810 4.2905 1.3895 3.1571 7.5718 2.1598 58.8488 17.4704 24.5353 24.9520 11.5535 2.2169 1.4735 3.3668 2.0523 4.1474 4.5052 1.5361 6.3371 7.5295 1.9748 1.1589 3.9816 5.7058 16.6381 10.9521 60.1625 21.6518 7.3047 7.9360 2.2057 19.9309 13.5653 1.8042 9.8898 32.1491 17.0535 43.6629 0.6100 2.0126 26.1267 28.5307 2.5794 5.2242 13.1149 8.9048 36.5484 37.4134 10.1987 13.7195 7.5681 1.4308 36.8539 1.5276 6.8059 2.9945 9.3047 32.6538 9.0071 1.5822 6.8582 13.4804 29.3312 6.6802 151.1268 5.4881 8.3290 21.9679 17.4714 22.3951 16.9174 4.7920 14.4504 6.4228 8.2853 10.1747 5.7437 12.0959 12.4321 1.4167 1.6253 210.6909 14.6505 8.7277 115.0447 32.0851 20.4407 28.2811 21.7699 17.6506 30.4898 37.4049 41.1619 21.6570 19.9659 56.3644 45.1718 40.3053 43.0136 2.3739 13.6293 38.7238 40.1039 43.8964 46.2633 32.4455 7.3482 18.8126 38.0989 1.8168 59.9373 8 7 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 1 1 1 1 1 0.13 0.16 -0.04 -0.02 0.05 0.04 0.02 -0.07 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