Gaussian 09 GINC-KIMIK2132 CBGUSER 000039282 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25829999999974 0 1 AuxInfo=1/0/N:26,27,24,20,21,19,25,22,23,17,18,10,15,16,13,14,12,9,11,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCC3CC3C3C3C3C3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s3;s9;s5;s4s10;s6;s7;s11;s11;s13;s14s17;s1;s4;s4;s15;s16;s19;s22s23;s20;s21;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1576.inp" -scrdir="/scratch/" chk=000039282.chk nprocshared=8 mem=31GB #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 000039282 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 5 19 8 7 8 9 12 20 21 6 8 11 7 13 14 10 28 29 12 30 31 15 16 32 33 17 34 18 35 22 36 23 37 18 38 39 24 40 41 26 42 43 27 44 45 25 46 25 47 48 49 50 51 52 53 54 55 56 57 1.414 1.4237 1.2231 1.4014 1.4034 1.4439 1.4579 1.464 1.4639 1.5057 1.545 1.4899 1.396 1.3852 1.3842 1.5275 1.0958 1.0959 1.5314 1.0986 1.0958 1.3958 1.3957 1.0979 1.095 1.3971 1.0845 1.3966 1.0839 1.3948 1.0861 1.3947 1.0866 1.4049 1.0867 1.0868 1.5138 1.0946 1.094 1.5193 1.0938 1.0973 1.5194 1.0949 1.0973 1.395 1.0861 1.3947 1.0861 1.0937 1.0952 1.0951 1.086 1.0955 1.0942 1.096 1.0956 1.0945 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 7 7 8 12 12 20 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 3 3 3 10 10 28 9 9 9 12 12 30 5 5 15 4 4 4 10 10 32 6 6 17 7 7 18 11 11 22 11 11 23 13 13 18 14 14 17 1 1 1 24 24 40 4 4 4 26 26 42 4 4 4 27 27 44 15 15 25 16 16 25 19 19 19 48 48 49 22 22 23 20 20 20 52 52 53 21 21 21 55 55 56 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 19 8 9 9 20 21 21 6 8 11 8 11 11 7 13 13 6 14 14 3 5 5 10 28 29 28 29 29 12 30 31 30 31 31 15 16 16 10 32 33 32 33 33 17 34 34 18 35 35 22 36 36 23 37 37 18 38 38 17 39 39 24 40 41 40 41 41 26 42 43 42 43 43 27 44 45 44 45 45 25 46 46 25 47 47 48 49 50 49 50 50 23 51 51 52 53 54 53 54 54 55 56 57 56 57 57 111.8119 111.4101 124.2939 124.296 110.6233 110.6327 110.2822 112.6391 107.9955 109.1607 102.3962 113.647 110.7143 109.736 129.5362 120.7262 109.4113 128.7836 121.8042 127.815 125.1421 107.0395 112.5424 109.3654 107.2676 111.0686 109.6512 106.7089 114.3979 108.1962 110.6772 107.0193 111.9998 103.8615 120.0618 120.0554 119.8828 111.9467 111.3457 111.5082 109.131 105.4381 107.1908 118.2251 121.2684 120.5064 117.7432 122.2536 120.0028 120.0513 122.5328 117.4147 120.0618 121.4684 118.4698 120.7447 119.7087 119.5465 120.7544 119.7201 119.5253 109.0129 111.7887 112.1225 107.4203 106.8322 109.432 111.1862 111.1257 111.9674 104.9763 109.8045 107.4888 111.1868 110.5921 111.9577 105.649 109.5783 107.6252 120.0006 120.0406 119.9587 120.0019 120.0165 119.9816 111.0517 110.612 110.592 108.8008 108.7917 106.8733 120.0016 119.9909 120.0074 111.7625 112.5246 109.5359 109.0179 107.2676 106.4641 111.8833 112.55 109.4508 109.1442 107.1892 106.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 5 5 5 8 8 9 9 7 7 9 9 7 7 7 8 8 8 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 1 1 8 8 11 11 1 1 6 6 11 11 1 1 6 6 8 8 5 5 13 13 5 5 7 7 3 3 6 6 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 16 16 5 5 15 15 6 6 34 34 7 7 35 35 11 11 36 36 11 11 37 37 13 13 38 38 1 1 1 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 15 15 46 46 16 16 47 47 1 1 1 1 1 1 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 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 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 6 8 11 24 40 41 6 14 6 14 2 5 2 5 10 28 29 10 28 29 10 32 33 10 32 33 26 42 43 26 42 43 27 44 45 27 44 45 7 13 7 13 7 13 2 3 2 3 2 3 15 16 15 16 15 16 3 14 3 14 17 34 17 34 18 35 18 35 12 30 31 12 30 31 12 30 31 4 32 33 4 32 33 4 32 33 22 36 22 36 23 37 23 37 18 38 18 38 17 39 17 39 25 46 25 46 25 47 25 47 14 39 14 39 48 49 50 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 23 51 23 51 22 51 22 51 -52.778 59.5576 179.994 179.397 -61.9985 61.3176 -0.1639 179.4945 179.841 -0.5006 -178.7181 0.6389 1.277 -179.366 83.5925 -40.3566 -155.722 -96.402 139.6489 24.2835 -59.9931 62.475 -177.8501 177.4955 -60.0364 59.6386 177.2951 60.7512 -59.4639 -59.9892 -176.5331 63.2518 -57.293 -174.3371 65.6476 179.9968 62.9527 -57.0626 116.4877 -63.0365 0.741 -178.7832 -118.7039 61.7719 59.4985 -119.8803 178.5622 -0.8166 -59.9597 120.6615 6.6326 -173.3474 -120.0225 59.9975 125.3874 -54.5926 -0.4038 179.9096 179.1693 -0.5173 179.9867 -0.1029 0.5077 -179.5819 -179.4299 0.3493 0.191 179.9702 178.57 -62.2597 50.9196 -58.4295 60.7408 173.9201 59.263 178.4333 -68.3874 -59.4355 176.8435 61.9875 -179.2661 57.0129 -57.843 67.5369 -56.1841 -171.0401 -179.9847 0.4258 -0.0046 -179.5942 179.9942 -0.0561 0.0142 179.9639 -0.1995 179.8585 179.8894 -0.0526 0.1204 179.9483 -179.664 0.1639 -0.0071 -179.9004 179.6031 -0.2902 -0.012 179.9806 -179.9632 0.0294 -0.1154 -179.9436 179.8268 -0.0015 179.9759 -59.1127 59.0896 58.6708 179.5822 -62.2155 -58.6655 62.2459 -179.5518 -48.2642 74.7883 -167.0011 71.9887 -164.9588 -46.7482 -172.7356 -49.6831 68.5275 -47.3603 75.9692 -166.0195 72.6603 -164.0103 -45.9989 -171.6581 -48.3287 69.6827 0.0093 -179.9657 179.9027 -0.0724 0.0002 179.9753 -179.9923 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 324 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 20844 LenP2D= 63036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00276 0.00324 0.00366 0.00456 0.00488 0.00556 0.00581 0.00618 0.00876 0.01005 0.01073 0.01311 0.01482 0.01506 0.01726 0.01853 0.02022 0.02066 0.02097 0.02102 0.02131 0.02148 0.02153 0.02156 0.02158 0.02159 0.02164 0.02204 0.02216 0.02224 0.02234 0.02459 0.03041 0.03878 0.04261 0.04442 0.04516 0.04744 0.04879 0.05445 0.05529 0.05561 0.05584 0.05597 0.05617 0.05655 0.05697 0.05736 0.05759 0.05783 0.05811 0.06680 0.07137 0.08127 0.09331 0.09564 0.09635 0.09698 0.09723 0.11040 0.12005 0.12919 0.12969 0.13039 0.13190 0.13287 0.13510 0.15525 0.15896 0.15929 0.15982 0.15997 0.15998 0.16000 0.16000 0.16001 0.16001 0.16005 0.16007 0.16010 0.16012 0.16032 0.16084 0.16227 0.16278 0.19136 0.19997 0.21275 0.21836 0.21932 0.21971 0.22021 0.22074 0.22361 0.22649 0.22875 0.23594 0.24229 0.24296 0.24621 0.24986 0.25023 0.25996 0.26384 0.27128 0.27636 0.29537 0.30488 0.30803 0.30860 0.31422 0.31666 0.33421 0.33764 0.33941 0.33981 0.34028 0.34105 0.34129 0.34145 0.34168 0.34206 0.34207 0.34223 0.34244 0.34280 0.34285 0.34319 0.34357 0.34385 0.34575 0.34637 0.34829 0.35026 0.35188 0.35209 0.35222 0.35264 0.35266 0.35330 0.35415 0.35470 0.35585 0.36673 0.37674 0.38196 0.39334 0.39757 0.40068 0.42147 0.42237 0.42483 0.42973 0.43843 0.44314 0.45447 0.46054 0.46193 0.46454 0.46479 0.47315 0.47452 0.49316 0.91443 RFO step: Lambda=-1.08211932D-08. 1 2 0.00099038 0.00000039 0.00000020 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.78310 2.79561 2.37503 2.68752 2.65191 2.77690 2.80175 2.81643 2.80765 2.87980 2.99812 2.89638 2.68259 2.64720 2.65944 2.92228 2.09176 2.08525 2.92545 2.09358 2.09049 2.67872 2.67642 2.11557 2.09105 2.68453 2.06971 2.68073 2.06839 2.66672 2.06510 2.67051 2.06981 2.67422 2.06918 2.07100 2.88767 2.09728 2.09764 2.91296 2.08876 2.11346 2.91272 2.08927 2.11770 2.67382 2.07094 2.67039 2.07100 2.08912 2.08560 2.08546 2.07123 2.08578 2.08919 2.09128 2.08644 2.08907 2.09015 2.00860 1.94087 2.19558 2.14515 1.98441 1.98771 1.96788 1.98582 1.94197 1.85225 1.77593 2.00870 1.89897 1.91063 2.27294 2.09961 1.91782 2.24113 2.12423 2.18980 2.21745 1.87592 1.97923 1.89892 1.88247 1.93483 1.87971 1.88576 1.93929 1.94126 1.89086 1.90495 1.91923 1.86684 2.07434 2.12346 2.08401 1.95889 1.95801 1.88634 1.90154 1.89846 1.85693 2.07597 2.09620 2.11102 2.05212 2.12548 2.10559 2.09739 2.07457 2.11120 2.09964 2.09447 2.08906 2.09810 2.09368 2.09140 2.11630 2.07984 2.08705 1.85917 1.90986 1.91792 1.93611 1.93974 1.90068 1.96340 1.89024 1.93465 1.89224 1.92489 1.85430 1.97776 1.87274 1.94592 1.89112 1.91521 1.85572 2.10047 2.08851 2.09419 2.09786 2.08943 2.09590 1.92434 1.93104 1.92813 1.89493 1.89369 1.89074 2.08692 2.09840 2.09786 1.91995 1.94637 1.92980 1.89011 1.89634 1.87987 1.91992 1.95749 1.92645 1.88569 1.89765 1.87492 -1.06734 0.92630 2.98929 3.08100 -1.10807 0.97811 -0.04386 3.09503 -3.12618 0.01271 -3.05857 0.07675 0.02576 -3.12210 1.43387 -0.72786 -2.76933 -1.64189 2.47956 0.43809 -1.30324 0.84467 2.88646 2.69324 -1.44204 0.59975 2.54176 0.45066 -1.57711 -1.44499 2.74709 0.71933 -1.28839 2.90803 0.88270 2.70000 0.61324 -1.41210 2.14267 -0.99486 0.05228 -3.08524 -1.99757 1.14810 0.93710 -2.19810 3.05817 -0.07702 -1.09752 2.05047 -0.66507 2.53320 -2.87791 0.32036 1.42620 -1.65871 -0.01054 3.13354 3.12746 -0.01165 -3.14016 0.00054 0.00587 -3.13661 -3.13122 0.00619 0.00739 -3.13838 2.96892 -1.18825 0.85880 -1.17225 0.95376 3.00081 0.88735 3.01336 -1.22277 -1.00171 3.10211 1.08471 3.13444 0.95507 -1.06232 1.09164 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-0.00032 -0.00033 -0.00014 -0.00002 -0.00011 0.00001 -0.00020 -0.00008 0.00019 0.00017 0.00016 0.00015 0.00025 0.00023 -0.00020 -0.00023 -0.00016 -0.00019 -0.00023 -0.00026 0.00004 0.00014 -0.00007 0.00004 -0.00013 -0.00012 0.00000 0.00002 0.00008 0.00007 -0.00005 -0.00006 -0.00008 -0.00002 -0.00005 -0.00009 -0.00003 -0.00006 -0.00011 -0.00005 -0.00007 0.00018 0.00029 0.00023 0.00016 0.00026 0.00020 0.00019 0.00029 0.00023 -0.00003 -0.00003 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00022 0.00019 0.00020 0.00019 0.00017 0.00017 0.00018 0.00015 0.00016 -0.00032 -0.00032 -0.00031 -0.00037 -0.00037 -0.00036 -0.00039 -0.00040 -0.00038 -0.00004 -0.00006 -0.00004 0.00003 0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 2.78314 2.79565 2.37505 2.68751 2.65191 2.77688 2.80175 2.81641 2.80762 2.87981 2.99806 2.89638 2.68260 2.64720 2.65943 2.92226 2.09176 2.08525 2.92545 2.09358 2.09050 2.67873 2.67642 2.11555 2.09106 2.68454 2.06971 2.68074 2.06839 2.66672 2.06511 2.67052 2.06980 2.67422 2.06918 2.07100 2.88766 2.09728 2.09763 2.91297 2.08877 2.11347 2.91272 2.08928 2.11769 2.67383 2.07094 2.67038 2.07100 2.08912 2.08560 2.08546 2.07123 2.08580 2.08920 2.09128 2.08644 2.08908 2.09015 2.00860 1.94088 2.19565 2.14510 1.98445 1.98767 1.96801 1.98580 1.94195 1.85218 1.77594 2.00876 1.89902 1.91063 2.27295 2.09960 1.91782 2.24113 2.12423 2.18975 2.21747 1.87594 1.97917 1.89893 1.88251 1.93484 1.87972 1.88573 1.93936 1.94123 1.89086 1.90498 1.91917 1.86683 2.07428 2.12351 2.08402 1.95887 1.95797 1.88634 1.90150 1.89856 1.85695 2.07597 2.09620 2.11101 2.05212 2.12548 2.10558 2.09739 2.07458 2.11119 2.09963 2.09447 2.08907 2.09809 2.09368 2.09141 2.11629 2.07984 2.08705 1.85915 1.90990 1.91788 1.93610 1.93978 1.90068 1.96341 1.89022 1.93469 1.89218 1.92491 1.85431 1.97772 1.87280 1.94591 1.89115 1.91519 1.85570 2.10047 2.08852 2.09419 2.09786 2.08943 2.09590 1.92434 1.93103 1.92814 1.89492 1.89370 1.89074 2.08693 2.09840 2.09785 1.91996 1.94636 1.92982 1.89010 1.89632 1.87987 1.91989 1.95748 1.92647 1.88569 1.89765 1.87494 -1.06712 0.92651 2.98951 3.08185 -1.10723 0.97895 -0.04379 3.09498 -3.12658 0.01220 -3.05873 0.07662 0.02606 -3.12179 1.43483 -0.72690 -2.76836 -1.64145 2.48001 0.43855 -1.30296 0.84485 2.88664 2.69334 -1.44203 0.59976 2.54179 0.45076 -1.57702 -1.44487 2.74730 0.71951 -1.28851 2.90785 0.88250 2.69974 0.61292 -1.41243 2.14253 -0.99487 0.05217 -3.08523 -1.99776 1.14802 0.93729 -2.19792 3.05834 -0.07688 -1.09727 2.05071 -0.66527 2.53297 -2.87807 0.32017 1.42597 -1.65897 -0.01050 3.13368 3.12739 -0.01162 -3.14029 0.00042 0.00588 -3.13659 -3.13114 0.00627 0.00734 -3.13844 2.96884 -1.18827 0.85875 -1.17234 0.95374 3.00076 0.88724 3.01332 -1.22285 -1.00152 3.10239 1.08494 3.13460 0.95533 -1.06212 1.09182 -1.08745 -3.10490 -3.10143 0.04814 -0.01518 3.13438 3.09412 -0.05392 0.00948 -3.13855 0.00359 -3.14018 -3.13711 0.00230 0.00232 3.14060 -3.13514 0.00314 0.01149 -3.13535 -3.13825 -0.00190 -0.00003 3.13882 -3.13520 0.00365 -0.00781 3.13711 3.13596 -0.00230 3.12844 -1.05831 1.03539 1.05136 -3.13539 -1.04170 -1.06598 1.03045 3.12415 -1.08703 1.01042 3.10159 1.00286 3.10031 -1.09171 3.02637 -1.15937 0.93180 -0.99616 1.10296 -3.09022 1.08013 -3.10394 -1.01393 3.09943 -1.08464 1.00537 -0.00194 3.13776 -3.13827 0.00143 -0.00379 3.13970 3.14057 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004162 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.245603e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 27 27 27 5 19 8 7 8 9 12 20 21 6 8 11 7 13 14 10 28 29 12 30 31 15 16 32 33 17 34 18 35 22 36 23 37 18 38 39 24 40 41 26 42 43 27 44 45 25 46 25 47 48 49 50 51 52 53 54 55 56 57 1.4728 1.4794 1.2568 1.4222 1.4033 1.4695 1.4826 1.4904 1.4857 1.5239 1.5865 1.5327 1.4196 1.4008 1.4073 1.5464 1.1069 1.1035 1.5481 1.1079 1.1062 1.4175 1.4163 1.1195 1.1065 1.4206 1.0952 1.4186 1.0945 1.4112 1.0928 1.4132 1.0953 1.4151 1.095 1.0959 1.5281 1.1098 1.11 1.5415 1.1053 1.1184 1.5413 1.1056 1.1206 1.4149 1.0959 1.4131 1.0959 1.1055 1.1037 1.1036 1.096 1.1037 1.1056 1.1067 1.1041 1.1055 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 5 7 7 8 12 12 20 1 1 1 6 6 8 5 5 7 3 3 6 2 2 3 3 3 3 10 10 28 9 9 9 12 12 30 5 5 15 4 4 4 10 10 32 6 6 17 7 7 18 11 11 22 11 11 23 13 13 18 14 14 17 1 1 1 24 24 40 4 4 4 26 26 42 4 4 4 27 27 44 15 15 25 16 16 25 19 19 19 48 48 49 22 22 23 20 20 20 52 52 53 21 21 21 55 55 56 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 19 8 9 9 20 21 21 6 8 11 8 11 11 7 13 13 6 14 14 3 5 5 10 28 29 28 29 29 12 30 31 30 31 31 15 16 16 10 32 33 32 33 33 17 34 34 18 35 35 22 36 36 23 37 37 18 38 38 17 39 39 24 40 41 40 41 41 26 42 43 42 43 43 27 44 45 44 45 45 25 46 46 25 47 47 48 49 50 49 50 50 23 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.0843 111.2039 125.7975 122.908 113.6986 113.8871 112.7511 113.7791 111.2668 106.1259 101.7534 115.0903 108.8029 109.4713 130.2297 120.2987 109.8832 128.4073 121.7093 125.466 127.0504 107.4825 113.4013 108.7998 107.8578 110.8573 107.6994 108.0462 111.1129 111.2259 108.3383 109.1458 109.9635 106.9621 118.8507 121.6655 119.405 112.2361 112.1857 108.0794 108.9501 108.774 106.3941 118.9441 120.1033 120.9526 117.5775 121.7809 120.6412 120.1715 118.8639 120.963 120.3003 120.0042 119.6944 120.212 119.9592 119.8286 121.2548 119.166 119.579 106.5229 109.4271 109.8887 110.9312 111.139 108.9009 112.4944 108.303 110.8474 108.4171 110.2883 106.2436 113.3176 107.3 111.493 108.3534 109.7334 106.3247 120.348 119.6631 119.9882 120.1983 119.7153 120.0862 110.2568 110.6402 110.4737 108.5717 108.5004 108.3315 119.5718 120.2297 120.1985 110.0047 111.5186 110.5696 108.2955 108.6521 107.7084 110.0031 112.1558 110.3777 108.0423 108.7271 107.4252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 5 5 5 8 8 9 9 7 7 9 9 7 7 7 8 8 8 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 1 1 8 8 11 11 1 1 6 6 11 11 1 1 6 6 8 8 5 5 13 13 5 5 7 7 3 3 6 6 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 16 16 5 5 15 15 6 6 34 34 7 7 35 35 11 11 36 36 11 11 37 37 13 13 38 38 1 1 1 40 40 40 41 41 41 4 4 4 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 15 15 46 46 16 16 47 1 1 1 1 1 1 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 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 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 5 5 5 19 19 19 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 6 8 11 24 40 41 6 14 6 14 2 5 2 5 10 28 29 10 28 29 10 32 33 10 32 33 26 42 43 26 42 43 27 44 45 27 44 45 7 13 7 13 7 13 2 3 2 3 2 3 15 16 15 16 15 16 3 14 3 14 17 34 17 34 18 35 18 35 12 30 31 12 30 31 12 30 31 4 32 33 4 32 33 4 32 33 22 36 22 36 23 37 23 37 18 38 18 38 17 39 17 39 25 46 25 46 25 47 25 47 14 39 14 39 48 49 50 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 23 51 23 51 22 51 22 -61.1543 53.073 171.2738 176.5286 -63.4877 56.0416 -2.5132 177.3323 -179.1171 0.7284 -175.2433 4.3976 1.4759 -178.8832 82.1547 -41.7035 -158.671 -94.0735 142.0683 25.1008 -74.6703 48.3959 165.3817 154.3112 -82.6226 34.3632 145.6321 25.8208 -90.3616 -82.792 157.3967 41.2143 -73.8191 166.6179 50.5749 154.6989 35.1359 -80.9072 122.7657 -57.0011 2.9955 -176.7713 -114.4521 65.7812 53.6919 -125.9416 175.2204 -4.4131 -62.8831 117.4834 -38.1057 145.1417 -164.8921 18.3553 81.7154 -95.0371 -0.6037 179.5386 179.1901 -0.6676 -179.9182 0.0308 0.3365 -179.7145 -179.4056 0.3548 0.4236 -179.816 170.1064 -68.0819 49.2054 -67.1652 54.6465 171.9339 50.8413 172.653 -70.0597 -57.3935 177.7377 62.1495 179.5903 54.7215 -60.8667 62.5462 -62.3226 -177.9108 -177.6969 2.7598 -0.8695 179.5871 177.278 -3.0919 0.543 -179.8269 0.2074 -179.9182 -179.7411 0.1332 0.1311 179.9424 -179.6322 0.1791 0.6578 -179.6425 -179.8085 -0.1089 -0.0014 179.8407 -179.6327 0.2095 -0.4482 179.7412 179.6773 -0.1333 179.2342 -60.6475 59.3118 60.2276 -179.654 -59.6947 -61.0864 59.0319 178.9912 -62.2641 57.9113 177.7256 57.4809 177.6563 -62.5294 173.4204 -66.4042 53.4101 -57.0736 63.1988 -177.0539 61.8848 -177.8428 -58.0955 177.5826 -62.145 57.6022 -0.1109 179.7812 -179.8096 0.0825 -0.217 179.8909 179.9415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 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5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 2.1810 3.8567 -0.3535 4.4448 -145.6497 -161.4504 -155.6757 2.6010 0.7003 1.8250 8.6089 -7.1918 -1.4171 2.6010 0.7003 1.8250 -52.9250 50.2932 -10.2548 -43.4783 -20.8932 -0.6448 -32.0783 -6.5501 -23.3566 -14.9236 -10356.3904 -3126.7513 -2103.2956 138.9050 0.8514 13.8325 -63.7591 82.7843 59.9160 -2200.3444 -2164.4730 -884.9028 40.5734 39.9196 64.3187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:26,27,24,20,21,19,25,22,23,17,18,10,15,16,13,14,12,9,11,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCC3CC3C3C3C3C3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s3;s9;s5;s4s10;s6;s7;s11;s11;s13;s14s17;s1;s4;s4;s15;s16;s19;s22s23;s20;s21;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2408460 0.1156004 0.1051468 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= 318 318 318 318 318 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F 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= 24753 NPrTT= 124908 LenC2= 20950 LenP2D= 63148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 318 319 319 319 319 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.26575232587 -1152.27005670029 -0.004304374426 -1152.61507525042 -0.345018550131 -1152.57370277051 0.041372479916 -1152.79065311610 -0.216950345598 -1152.82030257070 -0.029649454597 -1152.82171117262 -0.001408601923 -1152.82191095500 -0.000199782378 -1152.82193002463 -0.000019069625 -1152.82196187446 -0.000031849836 -1152.82195983478 0.000002039680 -1152.82196300083 -0.000003166046 -1152.82196299001 0.000000010823 -1152.82196307372 -0.000000083719 -1152.82196308154 -0.000000007815 -1152.82196308212 -0.000000000576 -1152.82196308217 -0.000000000054 -1152.82196308209 0.000000000079 -1152.82196308 18 1.148820852407e+03 -7.762342049534e+03 2.921158114571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908584. IVT= 349984 IEndB= 349984 NGot= 4160749568 MDV= 2668973165 LenX= 2668973165 LenY= 2668863824 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58073291e-01 1.51735174e+00 -1.39093992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020724826 -0.008607132 0.020119952 0.022861220 -0.039092243 0.008447867 0.002963106 -0.007704980 -0.001715459 -0.000976275 -0.002344066 -0.001781983 0.006391756 0.005552396 -0.013619171 -0.011568657 0.000191054 -0.001823526 0.000681161 -0.005060952 0.002008946 -0.006908275 0.029514452 -0.015404380 0.008120172 -0.012103156 -0.001381860 -0.000787738 0.014138535 0.007498996 -0.003357781 -0.000410116 0.004571088 -0.019760047 0.004139588 -0.003774911 -0.006027950 -0.004125746 0.002075689 0.012812200 0.006259896 -0.005967004 -0.008833905 -0.002554175 0.010894150 0.003276344 0.000714471 -0.009721112 -0.003453726 0.015016650 -0.003156574 -0.006100899 0.008741600 -0.001254486 0.009214627 0.011225131 0.030586061 -0.009160448 -0.017038289 -0.004894890 -0.000058032 -0.002321400 -0.019845738 -0.006955486 -0.004074958 0.000599743 0.002418282 -0.000101061 -0.009422165 -0.007520751 -0.007366972 0.003978722 -0.010171172 -0.008162532 -0.005967600 0.004257020 -0.010672635 0.006803933 0.010901717 0.005974359 -0.006171534 0.001966500 0.004070641 -0.005702105 0.002978645 -0.005445854 -0.000671397 -0.000876840 0.008001787 0.000715029 -0.001543887 -0.006172314 0.003120227 0.007360424 0.007546878 0.011269703 0.005488183 0.000112545 -0.006561228 -0.006441853 -0.002722328 0.002385231 0.007061009 0.000651522 -0.002281991 0.006167843 0.003799043 0.004738264 0.006271251 0.004060056 -0.001314991 -0.003765014 0.004626885 -0.000330210 0.001449877 0.005325987 -0.002302607 0.009561268 -0.002744428 -0.005877899 0.001222523 0.008225589 -0.008515155 -0.006601234 0.005732018 -0.000305972 0.007451361 0.006228147 0.011733254 -0.002089177 -0.007098233 0.003581073 0.008870038 0.003838843 0.011844256 -0.004835774 -0.002726580 0.003455172 0.000907746 -0.000857868 -0.006446144 0.004508473 0.003893194 0.003253646 -0.005458091 0.003569520 0.001492274 0.001629626 -0.005798862 0.002558701 -0.004510648 -0.003994603 -0.003700398 -0.002241927 0.000434705 -0.005258152 0.006304091 -0.002069317 -0.001808337 -0.002274498 -0.004106580 0.004807714 -0.005400722 -0.001591340 -0.002234438 -0.000973118 0.006544050 -0.000449440 0.006282289 -0.001060823 -0.002876836 0.039092243 0.008248563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.85092814303 -1152.85093847845 -0.000010335426 -1152.85093841149 0.000000066961 -1152.85093852199 -0.000000110495 -1152.85093852597 -0.000000003988 -1152.85093852749 -0.000000001516 -1152.85093852759 -0.000000000101 -1152.85093852762 -0.000000000030 -1152.85093853 8 1.146914070688e+03 -7.704405240273e+03 2.893658764649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908584. IVT= 349984 IEndB= 349984 NGot= 4160749568 MDV= 2668973165 LenX= 2668973165 LenY= 2668863824 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= 54615 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 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243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13229 0.85935 0.93819 0.92673 1.20934 1.26683 0.97711 0.36072 0.39623 0.17502 1.13246 0.85918 0.97473 0.83782 1.27504 1.07347 1.05117 0.39193 0.21292 0.35270 1.15913 0.83093 0.81933 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13243 0.85926 0.94548 0.94170 1.18541 1.27824 0.93453 0.38290 0.42974 0.17855 1.13252 0.85914 0.97469 0.85709 1.25123 1.06897 1.05564 0.39275 0.24921 0.37040 1.15918 0.83094 0.82036 0.73476 0.98437 0.98581 1.11901 0.10044 0.08542 0.36257 1.15938 0.83095 0.82576 0.76000 1.09802 0.93397 0.98163 0.29310 0.09056 0.14734 1.17439 0.81357 0.72413 0.68306 0.87967 0.90227 0.75577 0.07140 -0.00254 -0.00275 1.17428 0.81380 0.74330 0.43461 0.90857 0.89618 0.81957 -0.09935 -0.09688 0.19299 1.17436 0.81383 0.76318 0.34568 0.88488 0.87472 0.82838 -0.03188 -0.07393 0.15566 1.17455 0.81390 0.78337 0.31993 0.88840 0.83221 0.75463 0.12693 0.09818 0.17615 1.17428 0.81423 0.73228 0.65515 0.75085 0.99054 0.90646 0.02776 0.21649 0.12860 1.17430 0.81416 0.72628 0.62694 0.85746 0.91225 0.88763 0.05221 0.20344 0.15324 1.17438 0.81381 0.75135 0.43536 0.80266 0.88769 0.89731 0.10678 -0.11267 -0.13815 1.17435 0.81420 0.72987 0.64145 0.88339 0.79991 0.93996 0.11338 0.06198 0.20170 1.17438 0.81398 0.75160 0.56462 0.93660 0.90340 0.77459 0.21268 0.04449 0.21401 1.17431 0.81407 0.74553 0.53981 0.93117 0.89085 0.81473 0.14636 0.05731 0.24096 1.17439 0.81399 0.75454 0.55846 0.79839 0.87984 0.93181 0.16034 0.07894 0.20949 1.17438 0.81399 0.75134 0.56283 0.80514 0.91715 0.89333 0.18326 0.18601 0.09303 1.17439 0.81417 0.75101 0.53504 0.91191 0.90754 0.79093 0.07237 0.08958 0.21262 1.17443 0.81411 0.75488 0.55163 0.90119 0.91837 0.77722 -0.02187 0.13087 0.22108 1.17441 0.81418 0.74528 0.61816 0.87004 0.91157 0.80282 0.12399 0.14514 0.01515 1.17436 0.81426 0.73412 0.61868 0.93120 0.87709 0.81244 0.17150 0.07585 0.10974 1.17436 0.81427 0.73454 0.61033 0.83088 0.93552 0.85409 0.12109 0.18421 0.06113 1.17441 0.81413 0.75433 0.52787 0.80318 0.90869 0.89300 0.18208 0.16737 0.00869 1.17441 0.81413 0.75395 0.52715 0.80514 0.88920 0.91198 0.19205 0.01183 0.16633 1.17423 0.81434 0.72617 0.68590 0.91376 0.93095 0.87148 0.19954 0.23244 0.13816 1.17443 0.81415 0.75544 0.53730 0.80658 0.89658 0.89749 0.21662 0.08538 0.05527 1.17425 0.81433 0.72634 0.68552 0.92722 0.86378 0.91452 0.23030 0.13206 0.21062 1.17426 0.81434 0.72711 0.67716 0.92139 0.91707 0.86495 0.22386 0.22745 0.12785 0.51401 0.28274 0.50280 0.21122 0.51385 0.26886 0.51374 0.26926 0.51259 0.28478 0.51695 0.28681 0.51343 0.22120 0.51482 0.24070 0.51210 0.22010 0.51528 0.23865 0.51539 0.25384 0.51561 0.25890 0.51510 0.27408 0.51487 0.28271 0.51883 0.27430 0.51384 0.29516 0.51732 0.27345 0.51267 0.30300 0.51625 0.26042 0.51645 0.26043 0.50814 0.28847 0.50883 0.26420 0.50849 0.26051 0.51624 0.25839 0.50678 0.23189 0.51205 0.28660 0.50967 0.29010 0.50871 0.26188 0.51292 0.28527 0.50942 0.28061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268240 -0.211621 -0.182850 -0.120705 0.001026 0.212937 0.265130 0.031743 -0.396646 -0.407917 0.381504 -0.360189 -0.390355 -0.355107 -0.360186 -0.380454 -0.259559 -0.221921 -0.220717 -0.319244 -0.320405 -0.233759 -0.246164 -0.686958 -0.239253 -0.678953 -0.675459 0.203246 0.285988 0.217288 0.216991 0.202624 0.196237 0.265370 0.244476 0.267804 0.246069 0.230777 0.225490 0.210819 0.202427 0.206873 0.191007 0.209229 0.184331 0.223331 0.223128 0.203393 0.226966 0.230998 0.225372 0.261326 0.201346 0.200231 0.229407 0.201812 0.209969 0.00000 9.14248452e-01 1.40275670e+00 -1.55187799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3238 3.5655 -0.3944 4.2741 -150.0992 -155.1225 -154.8893 2.6427 2.2403 -0.7107 3.2711 -1.7522 -1.5190 2.6427 2.2403 -0.7107 -43.8349 7.1261 5.4898 -65.6447 -11.0283 -26.7106 -43.8719 -7.5393 -20.3917 -10.6490 -9654.3541 -3397.5958 -2407.1372 73.3101 -8.7130 187.5441 -91.8753 8.6813 27.9497 -2062.3289 -1987.4192 -1021.2627 51.5721 0.4004 77.8915 0 -1152.8509385 5.613E-9 5.659E-6 2.4320124,-1.3026911,-1.1293214,1.9647711,1.6655815,-0.528369 C01 [X(C23H30N2O2)] 0.9142485 1.4027567 -0.1551878 @ -0.000012256 0.000005348 -0.000000369 0.000003754 -0.000001511 -0.000000944 0.000012022 0.000019988 0.000009827 0.000014701 0.000000535 0.000011304 0.000013351 -0.000012215 -0.000026058 -0.000000558 0.000001951 0.000004847 0.000001247 -0.000003998 -0.000008927 -0.000012289 0.000000723 0.000011543 -0.000006889 -0.000000433 -0.000003415 0.000003452 -0.000014718 -0.000004759 -0.000008304 0.000001955 0.000007004 -0.000002382 -0.000001771 -0.000004614 0.000004320 0.000001013 0.000004799 0.000003380 -0.000001421 0.000007937 0.000003288 0.000009357 -0.000002804 0.000000030 0.000006360 -0.000001047 0.000003212 0.000005990 0.000006408 0.000001593 0.000003097 0.000005106 0.000008213 0.000004649 0.000011334 -0.000003487 0.000000484 -0.000011738 -0.000011190 -0.000004866 -0.000002626 -0.000002721 0.000003736 -0.000003995 -0.000002268 0.000006400 -0.000001869 0.000002378 -0.000011815 -0.000002706 -0.000002600 0.000005649 -0.000002522 -0.000003004 -0.000004781 -0.000002206 -0.000001402 0.000004695 0.000000710 -0.000000740 0.000003085 0.000004689 0.000001079 -0.000003685 -0.000005860 0.000002847 0.000000350 0.000002326 0.000002446 -0.000005595 0.000004820 -0.000003284 -0.000007724 0.000002914 0.000005661 -0.000003055 -0.000001812 0.000001214 0.000003579 0.000002611 0.000002882 0.000002458 0.000004644 -0.000003939 -0.000000487 -0.000002437 0.000000743 0.000004201 0.000001079 0.000003565 0.000003467 0.000004934 0.000004153 0.000003423 0.000006907 0.000001940 -0.000001349 -0.000000170 -0.000000770 -0.000004620 0.000002289 -0.000005871 -0.000005452 0.000003723 -0.000000890 -0.000004055 -0.000001608 0.000003098 -0.000003423 -0.000002617 -0.000001395 -0.000002696 -0.000001887 -0.000003245 0.000004361 -0.000004711 -0.000001592 0.000008246 -0.000001340 -0.000000087 -0.000002469 0.000000884 0.000000852 -0.000002820 0.000000808 0.000000404 -0.000002359 0.000000097 -0.000002096 0.000008144 -0.000005077 -0.000008118 -0.000002441 -0.000004612 -0.000001032 -0.000003132 -0.000005260 -0.000002448 -0.000008756 -0.000003358 -0.000000020 -0.000000443 -0.000001632 -0.000000036 0.000001348 0.000000444 -0.000000912 -0.000002506 -0.000001011 336.25829999999974 AuxInfo=1/0/N:26,27,24,20,21,19,25,22,23,17,18,10,15,16,13,14,12,9,11,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCC3CC3C3C3C3C3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s3;s9;s5;s4s10;s6;s7;s11;s11;s13;s14s17;s1;s4;s4;s15;s16;s19;s22s23;s20;s21;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000039282 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:26,27,24,20,21,19,25,22,23,17,18,10,15,16,13,14,12,9,11,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCC3CC3C3C3C3C3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s3;s9;s5;s4s10;s6;s7;s11;s11;s13;s14s17;s1;s4;s4;s15;s16;s19;s22s23;s20;s21;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18005.inp" -scrdir="/scratch/" chk=000039282-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 000039282 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000027 0.080655 0.022941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.498309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2510.9814515681 330 768 330 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C23H30N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:26,27,24,20,21,19,25,22,23,17,18,10,15,16,13,14,12,9,11,6,7,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,26.1/rA:57OO1NNCC3C3C3CCC3CC3C3C3C3C3C3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s3s6;s2s3s5;s3;s9;s5;s4s10;s6;s7;s11;s11;s13;s14s17;s1;s4;s4;s15;s16;s19;s22s23;s20;s21;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2408460 0.1156004 0.1051468 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= 24753 NPrTT= 124908 LenC2= 20950 LenP2D= 63148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 318 319 319 319 319 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1152.31953928636 -1152.25430767722 0.065231609141 -1152.63294123929 -0.378633562068 -1152.61802307508 0.014918164207 -1152.79577850462 -0.177755429537 -1152.84888278752 -0.053104282899 -1152.85033563427 -0.001452846749 -1152.85063499987 -0.000299365603 -1152.85064803699 -0.000013037115 -1152.85089210999 -0.000244073001 -1152.85090175664 -0.000009646657 -1152.85089767415 0.000004082495 -1152.85090312573 -0.000005451582 -1152.85090332768 -0.000000201946 -1152.85090333573 -0.000000008057 -1152.85090333610 -0.000000000367 -1152.85090333617 -0.000000000068 -1152.85090333613 0.000000000037 -1152.85090334 18 1.146914302231e+03 -7.704405594013e+03 2.893658936878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523192 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 5.37D+02 1.02D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.46D+02 2.14D+00. 171 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 5.08D-01 4.63D-02. 171 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.81D-04 7.68D-04. 95 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.08D-08 1.52D-05. 6 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.27D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.56D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 788 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.825 8.410 293.328 8.887 -17.387 232.600 448.540 6.376 558.560 16.661 -68.555 403.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12862.200S Mon May 8 06:56:15 2017 -18.76452 -18.74627 -14.04745 -13.98181 -10.00072 -9.97404 -9.95550 -9.93755 -9.93214 -9.92210 -9.91762 -9.91709 -9.91644 -9.91539 -9.91457 -9.91210 -9.91108 -9.90993 -9.90093 -9.89883 -9.89855 -9.89824 -9.89664 -9.89229 -9.88305 -9.88201 -9.86879 -0.96266 -0.92955 -0.88753 -0.83123 -0.78330 -0.76989 -0.73445 -0.70889 -0.68471 -0.68139 -0.67863 -0.66813 -0.66412 -0.65251 -0.63020 -0.60548 -0.56727 -0.56227 -0.55217 -0.54800 -0.53923 -0.53455 -0.51775 -0.50931 -0.49653 -0.47425 -0.45956 -0.45081 -0.43616 -0.43168 -0.42526 -0.41614 -0.41084 -0.40725 -0.40100 -0.40043 -0.39321 -0.39134 -0.38233 -0.38132 -0.37603 -0.36943 -0.36454 -0.36128 -0.35477 -0.34096 -0.33689 -0.33602 -0.33289 -0.33067 -0.32652 -0.32530 -0.31718 -0.31346 -0.31138 -0.30976 -0.30654 -0.30473 -0.29931 -0.29393 -0.29171 -0.28471 -0.28070 -0.26867 -0.26689 -0.23573 -0.22844 -0.21692 -0.21516 -0.19594 -0.19336 -0.15588 -0.06691 -0.04734 -0.03229 -0.02728 -0.00647 0.06933 0.07307 0.07691 0.08706 0.08867 0.09017 0.09435 0.09823 0.09908 0.10467 0.10809 0.11227 0.11523 0.11954 0.12273 0.12453 0.13144 0.13575 0.13671 0.14175 0.14597 0.14859 0.15054 0.15343 0.15640 0.15958 0.16510 0.17053 0.17072 0.17264 0.17696 0.17893 0.18293 0.18539 0.18842 0.18962 0.19021 0.19257 0.19941 0.20326 0.20523 0.20739 0.21310 0.21526 0.21880 0.22365 0.22600 0.22811 0.22974 0.24472 0.24887 0.25884 0.26024 0.26356 0.26707 0.27178 0.27655 0.28174 0.28276 0.28899 0.29006 0.29129 0.30238 0.30430 0.30728 0.31038 0.31512 0.31844 0.32496 0.32590 0.33447 0.33767 0.34094 0.34793 0.35339 0.35912 0.36085 0.36398 0.36765 0.37104 0.37558 0.38231 0.38432 0.38986 0.39396 0.39840 0.40343 0.40674 0.41175 0.41916 0.42418 0.42715 0.43027 0.43185 0.43559 0.44765 0.45060 0.45498 0.46312 0.46645 0.46974 0.47570 0.48294 0.49175 0.49692 0.50898 0.51469 0.51970 0.52168 0.53342 0.53923 0.54699 0.55129 0.56468 0.57078 0.60255 0.60555 0.61392 0.61976 0.62558 0.63434 0.64583 0.65439 0.66461 0.67573 0.69037 0.69474 0.72381 0.72916 0.73083 0.75656 0.75951 0.80637 0.81101 0.82285 0.84872 0.85294 0.86186 0.87083 0.88349 0.88908 0.89933 0.90334 0.91354 0.91953 0.92496 0.92957 0.93568 0.94295 0.95428 0.95900 0.97557 0.98421 0.99037 0.99236 1.00601 1.01346 1.02729 1.03431 1.04089 1.06289 1.06810 1.07476 1.07868 1.08188 1.08871 1.09589 1.10978 1.12036 1.12197 1.13194 1.14255 1.14505 1.16524 1.17512 1.18326 1.19168 1.20012 1.20789 1.22121 1.23204 1.26626 1.26873 1.27394 1.29441 1.30210 1.31089 1.34037 1.34726 1.36985 1.38746 1.40092 1.45275 1.49063 1.51356 1.52289 1.59845 1.77537 1.81769 22.30245 22.40835 22.48351 22.49703 22.52787 22.53793 22.55313 22.56237 22.56652 22.58734 22.58758 22.60434 22.63917 22.64185 22.66077 22.66505 22.66963 22.68224 22.69589 22.70711 22.74758 22.79135 22.79533 31.54346 31.55497 41.58531 41.58666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268295 -0.211608 -0.182895 -0.120687 0.001054 0.213023 0.265208 0.031721 -0.396634 -0.407789 0.381421 -0.360203 -0.390424 -0.355115 -0.360208 -0.380445 -0.259571 -0.221952 -0.220638 -0.319250 -0.320389 -0.233761 -0.246183 -0.686967 -0.239218 -0.678947 -0.675447 0.203248 0.285980 0.217266 0.216969 0.202607 0.196235 0.265378 0.244480 0.267816 0.246067 0.230772 0.225499 0.210810 0.202409 0.206864 0.191000 0.209226 0.184323 0.223337 0.223138 0.203388 0.226966 0.230998 0.225354 0.261316 0.201338 0.200231 0.229399 0.201811 0.209971 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 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.268295 -0.211608 -0.182895 -0.120687 0.001054 0.213023 0.265208 0.031721 0.092595 0.026446 0.381421 0.038639 -0.125046 -0.110635 -0.092392 -0.134378 -0.028799 0.003548 0.192582 0.078614 0.073159 -0.010423 -0.023045 -0.025615 -0.013864 -0.016062 -0.034266 0.00000 8.44920328e-01 1.44631837e+00 -1.48107535e-01 2.78825449e+02 8.41016842e+00 2.93327679e+02 8.88729213e+00 -1.73872098e+01 2.32600404e+02 -9.1952 -7.1380 -2.2627 -0.0001 0.0004 0.0006 11.6017 17.5639 19.9418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8846 17.5179 19.8733 26.5652 38.7493 50.3440 51.5674 62.2234 70.0167 78.2539 83.0983 90.5613 95.2660 128.3721 171.6841 186.8224 204.7778 212.5682 222.7355 225.7598 236.7566 257.9332 272.1696 276.5418 286.0257 293.5687 313.5703 315.7768 333.1113 361.5434 385.6482 403.5477 422.4243 451.6013 457.4830 472.1162 486.6647 498.9666 517.0290 588.1668 599.1982 615.4237 641.0646 664.2531 683.8315 699.7471 700.6439 709.9307 745.3979 760.1136 763.4303 772.7683 791.2784 795.8192 822.5375 840.8863 853.5053 855.6356 861.2746 866.9754 907.6129 918.1001 933.0595 935.7341 944.3588 959.5951 979.2388 981.5412 988.5948 990.7337 996.9004 1018.0171 1022.2936 1028.7488 1039.4807 1052.7006 1061.1589 1071.4512 1075.3788 1081.0891 1085.9613 1086.6766 1097.4882 1115.6223 1117.8377 1137.2231 1147.7340 1165.6533 1171.8228 1178.1135 1189.1540 1195.4145 1209.5527 1239.6259 1248.8449 1253.8747 1259.8750 1281.7613 1285.1308 1296.8758 1308.7680 1317.8005 1326.8242 1333.0755 1355.1261 1357.9101 1362.6710 1369.9476 1375.3359 1381.9042 1387.1260 1391.9412 1393.0184 1406.3061 1433.8392 1452.8222 1459.4479 1460.0623 1461.3551 1465.9924 1473.8724 1474.6748 1477.4467 1478.7835 1479.3750 1481.9736 1483.4667 1489.4741 1489.6884 1491.0676 1591.0484 1601.0722 1610.6354 1619.9892 1649.2494 2846.2992 2856.3573 2874.2054 2950.4621 2978.1547 2981.7424 2988.6592 2993.1401 2997.7621 3005.4451 3020.5741 3028.0576 3031.7855 3046.0695 3070.1235 3073.7901 3077.9082 3089.6002 3090.2835 3093.0326 3101.4083 3122.0425 3130.4155 3133.4593 3141.9924 3146.5579 3153.4962 3159.8633 3167.4721 3181.1472 3.5238 4.5294 3.9434 3.7703 3.6847 2.5080 2.5584 3.3377 4.6373 2.1860 2.8700 3.6876 2.4651 6.7286 2.6345 2.1692 2.0807 2.5887 1.2643 1.9882 3.4765 2.4835 2.4907 2.1530 2.9641 2.7209 3.3629 3.8282 2.5152 3.9546 4.2541 2.8396 2.9265 3.6979 2.5492 6.6413 3.4136 3.9483 4.4292 4.7406 4.9360 6.4170 5.5151 4.7780 6.2193 2.2255 2.1726 3.6467 3.2040 1.4723 2.0907 1.5063 1.2243 1.1437 1.1009 2.5611 1.7524 1.3655 2.0380 2.0037 2.4621 1.9724 2.5387 1.8266 1.7676 2.6693 1.3454 1.3731 4.2687 5.6942 1.3587 2.2423 2.5211 2.1850 3.4693 4.0533 2.3571 2.2874 1.8658 2.6424 1.8008 2.0747 1.9614 2.2317 1.8131 1.4500 1.5894 1.4382 1.0523 1.6504 1.1626 1.9735 2.2587 2.0461 2.0368 1.6608 1.1505 1.2160 1.2627 1.2630 1.3845 1.3380 1.9411 2.4743 1.4730 1.3336 1.3401 1.2795 1.3570 8.6021 1.2390 1.2221 1.2718 4.7083 2.2325 2.3060 1.0410 1.1038 1.0862 1.0591 1.0815 1.2597 1.9432 1.0631 1.0978 1.6478 1.3620 1.0750 1.0744 1.0804 6.2397 7.5472 6.1817 7.6381 10.3479 1.0721 1.0716 1.0714 1.0548 1.0360 1.0358 1.0603 1.0358 1.0635 1.1072 1.0883 1.0873 1.0888 1.0970 1.0984 1.0981 1.1017 1.1004 1.0988 1.1010 1.1012 1.0846 1.0854 1.0888 1.0899 1.0938 1.0949 1.0991 1.1002 1.0957 0.0002 0.0008 0.0009 0.0016 0.0033 0.0037 0.0040 0.0076 0.0134 0.0079 0.0117 0.0178 0.0132 0.0653 0.0458 0.0446 0.0514 0.0689 0.0370 0.0597 0.1148 0.0973 0.1087 0.0970 0.1429 0.1382 0.1948 0.2249 0.1644 0.3046 0.3728 0.2725 0.3077 0.4443 0.3143 0.8722 0.4763 0.5792 0.6976 0.9662 1.0442 1.4320 1.3354 1.2421 1.7135 0.6420 0.6284 1.0829 1.0488 0.5012 0.7179 0.5300 0.4516 0.4268 0.4388 1.0670 0.7521 0.5890 0.8907 0.8873 1.1950 0.9795 1.3022 0.9423 0.9288 1.4482 0.7601 0.7794 2.4580 3.2931 0.7955 1.3691 1.5524 1.3624 2.2086 2.6465 1.5638 1.5472 1.2713 1.8196 1.2513 1.4435 1.3919 1.6365 1.3349 1.1049 1.2336 1.1513 0.8514 1.3496 0.9686 1.6616 1.9469 1.8525 1.8716 1.5384 1.0759 1.1770 1.2287 1.2515 1.3972 1.3690 2.0133 2.5907 1.5938 1.4488 1.4661 1.4149 1.5123 9.6785 1.4046 1.3950 1.4540 5.4862 2.7042 2.8677 1.3064 1.3863 1.3667 1.3410 1.3842 1.6141 2.4992 1.3697 1.4156 2.1322 1.7660 1.4051 1.4048 1.4153 9.3064 11.3988 9.4483 11.8103 16.5834 5.1173 5.1511 5.2150 5.4100 5.4138 5.4259 5.5802 5.4676 5.6312 5.8923 5.8501 5.8738 5.8964 5.9972 6.0996 6.1130 6.1493 6.1890 6.1827 6.2061 6.2410 6.2289 6.2669 6.2988 6.3396 6.3805 6.4150 6.4660 6.5037 6.5328 0.0610 0.1966 0.2108 0.2489 0.2380 0.0309 0.2338 0.6047 1.6208 0.1910 2.5108 0.5517 0.3566 2.3150 0.1932 2.2738 1.2487 0.9924 0.5212 0.7378 0.6694 3.6789 0.5653 1.8452 8.7890 1.4512 4.0583 0.8613 0.0660 6.7873 1.5039 0.2097 5.7235 6.3800 5.9106 3.1170 13.3544 2.0980 2.1673 1.3471 15.9385 0.0147 6.6245 6.1214 2.2769 26.2760 22.8177 15.9928 7.8530 70.0636 54.1151 3.4582 13.3259 3.7938 2.2183 5.5719 2.1640 0.1249 5.6847 2.6380 4.4603 0.6306 23.2074 0.6063 9.3964 1.3087 0.8941 0.1930 35.2757 10.8979 1.1529 13.8369 3.7716 11.3176 50.6076 57.2462 14.5640 29.4841 29.9951 28.7109 4.6877 6.1495 3.6495 9.3889 9.4118 3.8038 25.3869 8.9218 0.2361 15.3111 15.9507 66.8766 46.1494 6.1197 3.9944 7.7824 0.4095 11.7158 3.5264 23.1972 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