Gaussian 09 GINC-KIMIK2066 CBGUSER 000126350 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,25,23,16,18,22,14,20,19,11,21,15,13,10,17,7,8,9,24,12,4,2,5,6,3,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,19.3,24.1/rA:58OOOOOO1CCCCCCC3C3C3C3CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s1s3s10;s9;s11;s13;s14;s4s15;s16;s17;s18;s20;s19;s22;s5s6s21;s23;s25;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s2;s15;s3;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s4;s22;s23;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32718.inp" -scrdir="/scratch/" chk=000126350.chk nprocshared=4 mem=3GB #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 000126350 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 25 25 25 26 26 26 9 12 8 37 12 39 17 50 24 58 24 8 9 11 27 10 28 13 29 12 30 31 14 32 33 34 15 35 16 36 17 38 18 40 19 41 20 42 43 22 44 45 21 46 47 24 48 49 23 51 25 52 26 53 54 55 56 57 1.4316 1.4277 1.4247 0.9725 1.424 0.9722 1.4278 0.9728 1.3587 0.981 1.2233 1.5387 1.5429 1.5335 1.1 1.5278 1.0951 1.4953 1.0975 1.5234 1.0977 1.0966 1.4991 1.0978 1.0976 1.0954 1.341 1.0877 1.3417 1.0879 1.5034 1.0831 1.501 1.0869 1.5349 1.0962 1.5349 1.0967 1.097 1.5015 1.0974 1.0985 1.5317 1.0978 1.0973 1.5132 1.0963 1.0896 1.3411 1.0872 1.4996 1.0871 1.5208 1.0958 1.0965 1.0955 1.0947 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 12 17 24 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 13 8 8 8 12 12 30 7 7 7 14 14 32 1 1 1 3 3 10 9 9 15 11 11 16 13 13 17 14 14 18 4 4 4 15 15 19 16 16 16 20 20 42 17 17 17 22 22 44 18 18 18 21 21 46 20 20 20 24 24 48 19 19 23 22 22 25 5 5 6 23 23 23 26 26 53 25 25 25 55 55 56 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 26 26 26 12 37 39 50 58 9 11 27 11 27 27 7 10 28 10 28 28 7 13 29 13 29 29 12 30 31 30 31 31 14 32 33 32 33 33 3 10 34 10 34 34 15 35 35 16 36 36 17 38 38 18 40 40 15 19 41 19 41 41 20 42 43 42 43 43 22 44 45 44 45 45 21 46 47 46 47 47 24 48 49 48 49 49 23 51 51 25 52 52 6 21 21 26 53 54 53 54 54 55 56 57 56 57 57 113.9799 107.5537 107.1149 108.2785 111.8758 109.786 110.6464 107.4675 112.1844 109.138 107.4689 109.7131 109.0972 107.6566 110.5693 111.2346 108.4957 110.9744 106.421 107.2796 112.7562 109.8792 109.332 111.3197 108.7041 109.4687 109.6284 110.8012 106.7917 116.4663 109.0305 109.2181 107.311 109.3691 104.8009 112.6884 110.4409 107.5024 109.7653 107.5806 108.7243 123.8346 116.9925 119.1706 127.5437 115.4825 116.9527 123.679 119.7919 116.528 123.631 119.2708 117.0929 107.391 108.7423 107.203 112.2614 111.1644 109.8893 113.6863 108.0956 110.8257 108.6202 108.921 106.4128 112.6286 109.0122 109.9238 108.8749 110.9651 105.1404 113.9447 109.3911 108.6393 109.1599 109.2689 106.1446 113.7635 108.9257 110.517 107.5058 107.6322 108.3266 123.7141 116.8792 119.4034 123.76 119.5439 116.679 122.9089 111.6838 125.3759 111.2636 109.0798 110.3833 110.0447 109.36 106.5998 111.3371 110.1794 111.2153 107.9278 108.0729 107.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 37 37 37 39 39 39 50 50 50 58 58 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 2 2 2 7 7 7 28 28 28 1 1 7 7 29 29 8 8 8 30 30 30 31 31 31 7 7 32 32 33 33 9 9 35 35 11 11 36 36 13 13 13 38 38 38 14 14 14 40 40 40 4 4 4 15 15 15 41 41 41 16 16 16 42 42 42 43 43 43 17 17 44 44 45 45 18 18 18 46 46 46 47 47 47 20 20 48 48 49 49 19 19 51 51 22 22 22 52 52 52 23 23 23 53 53 53 54 54 54 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 17 17 17 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 13 29 3 10 34 7 10 28 1 10 34 15 19 41 6 21 2 10 28 2 10 28 2 10 28 1 13 29 1 13 29 1 13 29 14 32 33 14 32 33 14 32 33 12 30 31 12 30 31 12 30 31 15 35 15 35 15 35 1 3 34 1 3 34 1 3 34 16 36 16 36 16 36 17 38 17 38 18 40 18 40 4 19 41 4 19 41 20 42 43 20 42 43 22 44 45 22 44 45 22 44 45 21 46 47 21 46 47 21 46 47 23 51 23 51 23 51 24 48 49 24 48 49 24 48 49 5 6 5 6 5 6 25 52 25 52 26 53 54 26 53 54 55 56 57 55 56 57 55 56 57 59.9383 -177.0469 -60.1035 63.533 -59.6272 -178.1005 -179.7191 -58.4537 59.0956 82.6627 -153.8013 -35.658 -63.2309 58.4698 177.2291 0.8293 178.8872 171.9302 51.5547 -69.0646 -63.7112 175.9134 55.2941 53.3453 -67.0302 172.3506 -54.5561 -173.8383 63.926 -178.0174 62.7004 -59.5353 62.9924 -56.2898 -178.5254 -62.8519 58.7041 172.684 60.1256 -178.3185 -64.3385 -179.9074 -58.3515 55.6284 -173.1007 -52.2479 64.059 -52.3578 68.495 -175.1981 69.881 -169.2662 -52.9592 116.4101 -63.0297 -121.6996 58.8607 0.8433 -178.5964 55.0077 -69.8359 172.7324 -65.3014 169.855 52.4232 177.0798 52.2362 -65.1956 -122.1807 59.558 115.3603 -62.901 2.2063 -176.0551 -179.5449 0.0603 -0.1166 179.4886 179.4749 0.3348 -2.2859 178.574 -116.7508 123.7751 0.2244 63.6321 -55.8421 -179.3927 -119.7439 119.582 3.3294 59.4135 -61.2606 -177.5132 -178.3527 60.6941 -54.0608 -59.6713 179.3756 64.6207 64.5897 -56.3635 -171.1184 60.8496 -61.6309 -177.0874 -178.7715 58.748 -56.7086 -63.2603 174.2592 58.8027 119.0758 -61.589 -119.8926 59.4426 -4.6408 174.6944 178.8369 58.9415 -59.9549 -58.5558 -178.4512 62.6523 57.1215 -62.7739 178.3296 -178.0361 -0.0358 -57.341 120.6594 59.1595 -122.8401 -179.6748 -1.2329 1.0058 179.4477 90.0069 -148.4074 -31.5992 -88.4761 33.1097 149.9178 -61.4017 178.8859 59.1892 177.5764 57.864 -61.8327 60.7986 -58.9139 -178.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21021 LenP2D= 63012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.31D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00224 0.00340 0.00386 0.00469 0.00531 0.00637 0.00678 0.00720 0.00750 0.00887 0.00912 0.01171 0.01298 0.01327 0.01540 0.01624 0.01648 0.01655 0.01740 0.01804 0.01915 0.02231 0.02480 0.02612 0.03018 0.03248 0.03401 0.03641 0.03853 0.04052 0.04254 0.04313 0.04426 0.04521 0.04726 0.04761 0.04802 0.04835 0.04970 0.05061 0.05225 0.05301 0.05393 0.05470 0.05503 0.05555 0.05570 0.05617 0.05863 0.05940 0.06196 0.06955 0.07101 0.07681 0.07749 0.08050 0.08358 0.08592 0.08696 0.08781 0.09040 0.09266 0.09289 0.09407 0.09592 0.09661 0.09862 0.12477 0.12671 0.12805 0.12988 0.13158 0.13419 0.14137 0.14931 0.15651 0.15820 0.15892 0.15970 0.15995 0.16021 0.16029 0.16049 0.16125 0.16240 0.16431 0.16763 0.17214 0.17843 0.18110 0.18938 0.19499 0.19874 0.20201 0.20744 0.21348 0.21912 0.22073 0.22090 0.22412 0.23149 0.23835 0.25077 0.25411 0.26430 0.27683 0.28263 0.28810 0.28912 0.29685 0.29766 0.30267 0.30861 0.31313 0.32003 0.32140 0.32323 0.32359 0.32740 0.32841 0.33157 0.33684 0.33842 0.33898 0.33947 0.33953 0.33964 0.33973 0.34012 0.34023 0.34039 0.34063 0.34064 0.34083 0.34127 0.34153 0.34185 0.34239 0.34327 0.34374 0.34513 0.34822 0.34999 0.35110 0.35133 0.35197 0.35240 0.35464 0.36021 0.36991 0.39293 0.40200 0.41402 0.41998 0.44190 0.47019 0.48468 0.51468 0.52618 0.52887 0.54035 0.56855 0.57203 0.58082 0.91420 1.55349 1.82887 RFO step: Lambda=-1.28232987D-07. 1 2 3 0.00226676 0.00000379 0.00000000 0.00000137 0.00000013 0.00000013 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 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 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 2.83492 2.77153 2.79660 1.87235 2.75409 1.88950 2.81085 1.87571 2.67013 1.88660 2.36184 2.91626 2.94136 2.96423 2.09645 2.90830 2.09143 2.85187 2.08936 2.89728 2.08882 2.09147 2.86887 2.08849 2.08942 2.09233 2.56228 2.07951 2.57123 2.08190 2.85578 2.08258 2.86435 2.08270 2.94251 2.08640 2.94558 2.09781 2.09424 2.86049 2.09423 2.09608 2.92922 2.09053 2.08999 2.86797 2.09430 2.09264 2.56718 2.08251 2.86311 2.08409 2.93322 2.09614 2.09102 2.09277 2.08888 2.09621 1.99283 1.89724 1.91669 1.88802 1.92706 1.96193 1.94433 1.85999 1.91111 1.89670 1.88713 1.84033 1.94749 1.92123 1.95734 1.91743 1.88032 1.97741 1.82279 1.88390 1.96096 1.88978 1.92740 1.90538 1.92353 1.93361 1.90023 1.90503 1.89566 1.97393 1.86896 1.89725 1.91264 1.92479 1.88341 1.95423 1.93773 1.79611 1.87067 1.94139 1.96530 2.17262 2.01192 2.09832 2.20105 2.02645 2.05549 2.17776 2.09093 2.01417 2.17007 2.08167 2.03143 1.93884 1.91856 1.79903 1.95429 1.92710 1.92007 1.99103 1.91794 1.90677 1.87191 1.91125 1.86028 1.96573 1.86530 1.90085 1.93721 1.91568 1.87619 1.99714 1.90906 1.88667 1.89596 1.90789 1.86252 1.98019 1.93890 1.95309 1.85756 1.88225 1.84413 2.18146 2.02768 2.07342 2.18016 2.07206 2.03025 2.10839 1.94592 2.22875 1.95195 1.92246 1.91447 1.89745 1.90962 1.86579 1.92540 1.94395 1.92935 1.88323 1.91381 1.86660 0.85831 2.99773 -1.23412 1.08218 -1.00794 -3.11454 3.12420 -1.02973 1.05702 0.74976 2.87874 -1.24919 -1.06329 1.10956 -3.12720 0.05549 -3.10200 2.96566 0.84277 -1.24781 -1.16506 2.99523 0.90466 0.88962 -1.23327 2.95934 -0.76309 -2.82386 1.32599 -2.93402 1.28839 -0.84495 1.29132 -0.76945 -2.90279 -0.97459 1.13411 -3.11851 1.20657 -2.96791 -0.93735 -3.01280 -0.90410 1.12646 -3.03788 -0.95159 1.14691 -0.97758 1.10870 -3.07598 1.13453 -3.06237 -0.96387 2.02295 -1.09142 -2.11011 1.05870 0.00175 -3.11262 1.05155 -1.08772 3.05499 -1.04909 3.09482 0.95435 -3.11576 1.02815 -1.11232 -1.81095 1.30885 2.38851 -0.77488 0.31762 -2.84577 -3.11887 -0.00619 -0.00576 3.10692 3.09351 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-0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00002 -0.00019 0.00005 0.00001 0.00004 -0.00002 -0.00004 -0.00007 0.00004 -0.00003 -0.00006 -0.00027 -0.00002 -0.00004 0.00004 -0.00007 0.00003 0.00006 -0.00007 0.00003 0.00009 0.00010 -0.00016 0.00001 0.00001 -0.00005 0.00008 0.00002 -0.00012 0.00007 -0.00004 0.00003 -0.00003 -0.00007 0.00003 0.00007 -0.00001 0.00010 -0.00008 -0.00006 0.00005 -0.00001 0.00000 -0.00016 -0.00009 0.00015 0.00009 -0.00001 0.00005 -0.00007 0.00002 0.00012 -0.00005 -0.00007 -0.00004 -0.00001 0.00006 -0.00028 0.00023 0.00005 -0.00005 -0.00007 -0.00003 0.00010 -0.00004 0.00008 0.00025 -0.00002 -0.00015 -0.00003 -0.00001 -0.00005 0.00019 -0.00008 -0.00002 -0.00005 -0.00002 -0.00003 0.00011 0.00012 -0.00002 -0.00004 -0.00023 0.00005 -0.00010 -0.00020 0.00007 -0.00015 0.00020 0.00020 -0.00006 0.00010 -0.00004 0.00008 -0.00011 0.00005 -0.00014 -0.00006 0.00019 0.00028 -0.00009 -0.00010 -0.00001 0.00003 -0.00012 0.00009 -0.00001 0.00021 -0.00009 -0.00031 0.00009 0.00025 0.00024 0.00034 -0.00032 -0.00040 -0.00026 -0.00069 -0.00059 -0.00051 0.00019 0.00009 0.00023 -0.00006 -0.00002 0.00003 0.00011 -0.00018 -0.00022 -0.00027 -0.00024 -0.00036 -0.00040 -0.00037 -0.00027 -0.00032 -0.00029 0.00013 0.00017 0.00016 0.00025 0.00029 0.00027 0.00019 0.00023 0.00022 0.00107 0.00106 0.00107 0.00097 0.00096 0.00097 0.00100 0.00099 0.00100 0.00006 -0.00003 0.00006 0.00006 -0.00003 0.00006 -0.00007 -0.00016 -0.00007 0.00182 0.00155 0.00181 0.00154 0.00172 0.00145 0.00021 0.00021 -0.00001 0.00024 0.00024 0.00002 0.00017 0.00017 -0.00004 0.00137 0.00113 0.00129 0.00105 0.00130 0.00106 -0.00025 -0.00020 0.00003 0.00008 0.00030 -0.00003 0.00054 0.00022 -0.00041 -0.00035 -0.00050 -0.00046 -0.00040 -0.00055 -0.00247 -0.00258 -0.00242 -0.00215 -0.00226 -0.00210 -0.00066 -0.00066 -0.00057 -0.00070 -0.00070 -0.00062 -0.00062 -0.00062 -0.00054 -0.00136 -0.00148 -0.00160 -0.00125 -0.00137 -0.00149 -0.00133 -0.00145 -0.00156 -0.00068 -0.00071 -0.00069 -0.00072 -0.00077 -0.00080 0.00403 0.00444 0.00427 0.00424 0.00465 0.00448 0.00416 0.00457 0.00440 -0.00001 -0.00033 -0.00043 -0.00075 -0.00018 -0.00050 -0.00055 -0.00014 -0.00052 -0.00011 0.00130 0.00141 0.00115 0.00090 0.00100 0.00074 -0.00083 -0.00077 -0.00102 -0.00089 -0.00083 -0.00108 -0.00076 -0.00070 -0.00094 2.83484 2.77168 2.79647 1.87234 2.75387 1.88950 2.81087 1.87572 2.67061 1.88663 2.36176 2.91634 2.94141 2.96420 2.09644 2.90828 2.09145 2.85186 2.08938 2.89730 2.08880 2.09146 2.86889 2.08848 2.08942 2.09234 2.56228 2.07950 2.57124 2.08190 2.85579 2.08256 2.86445 2.08266 2.94249 2.08640 2.94543 2.09782 2.09423 2.86049 2.09423 2.09609 2.92934 2.09053 2.09000 2.86793 2.09428 2.09261 2.56720 2.08249 2.86307 2.08411 2.93303 2.09620 2.09103 2.09281 2.08885 2.09618 1.99276 1.89728 1.91666 1.88796 1.92678 1.96191 1.94429 1.86003 1.91105 1.89673 1.88720 1.84026 1.94752 1.92132 1.95744 1.91727 1.88033 1.97741 1.82274 1.88398 1.96098 1.88966 1.92747 1.90535 1.92356 1.93358 1.90017 1.90506 1.89573 1.97392 1.86907 1.89717 1.91258 1.92484 1.88341 1.95424 1.93757 1.79603 1.87082 1.94148 1.96529 2.17267 2.01186 2.09834 2.20118 2.02639 2.05542 2.17771 2.09092 2.01422 2.16979 2.08190 2.03148 1.93879 1.91849 1.79900 1.95439 1.92706 1.92015 1.99128 1.91792 1.90662 1.87188 1.91124 1.86023 1.96592 1.86523 1.90083 1.93716 1.91566 1.87616 1.99726 1.90918 1.88665 1.89592 1.90766 1.86257 1.98009 1.93870 1.95316 1.85740 1.88245 1.84434 2.18140 2.02778 2.07338 2.18024 2.07195 2.03030 2.10825 1.94586 2.22894 1.95223 1.92237 1.91437 1.89743 1.90965 1.86567 1.92549 1.94395 1.92956 1.88314 1.91350 1.86669 0.85855 2.99797 -1.23379 1.08186 -1.00834 -3.11480 3.12351 -1.03032 1.05651 0.74995 2.87883 -1.24896 -1.06335 1.10955 -3.12717 0.05560 -3.10218 2.96543 0.84249 -1.24805 -1.16542 2.99483 0.90429 0.88934 -1.23360 2.95905 -0.76296 -2.82369 1.32614 -2.93377 1.28868 -0.84468 1.29151 -0.76922 -2.90257 -0.97351 1.13517 -3.11744 1.20754 -2.96695 -0.93638 -3.01180 -0.90311 1.12746 -3.03782 -0.95162 1.14697 -0.97752 1.10868 -3.07592 1.13446 -3.06253 -0.96394 2.02477 -1.08987 -2.10830 1.06024 0.00347 -3.11117 1.05176 -1.08751 3.05499 -1.04885 3.09506 0.95438 -3.11559 1.02832 -1.11236 -1.80957 1.30998 2.38980 -0.77383 0.31892 -2.84471 -3.11912 -0.00638 -0.00573 3.10700 3.09381 -0.04143 -0.02541 3.12253 -1.95782 2.17292 0.02687 1.21149 -0.94095 -3.08700 -2.16785 2.01257 -0.02247 0.96756 -1.13520 3.11294 3.03890 0.90709 -1.11482 -1.08044 3.07093 1.04903 1.06952 -1.06230 -3.08420 0.98657 -1.14499 3.11645 3.11486 0.98331 -1.03844 -1.15630 2.99533 0.97359 2.01772 -1.08502 -2.17477 1.00567 -0.10334 3.07710 -1.80555 2.38618 0.32942 0.33323 -1.75823 2.46819 2.35927 0.26780 -1.78896 2.99473 -0.16444 -1.15131 1.97271 0.82102 -2.33815 -3.07579 0.02401 0.02602 3.12581 2.02722 -2.14375 -0.09496 -1.07347 1.03874 3.08754 -1.04043 -3.13124 1.07908 3.11615 1.02534 -1.04753 1.08446 -1.00635 -3.07922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.009540 0.002267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.526715e-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 R55 R56 R57 R58 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 25 25 25 26 26 26 9 12 8 37 12 39 17 50 24 58 24 8 9 11 27 10 28 13 29 12 30 31 14 32 33 34 15 35 16 36 17 38 18 40 19 41 20 42 43 22 44 45 21 46 47 24 48 49 23 51 25 52 26 53 54 55 56 57 1.5002 1.4666 1.4799 0.9908 1.4574 0.9999 1.4874 0.9926 1.413 0.9983 1.2498 1.5432 1.5565 1.5686 1.1094 1.539 1.1067 1.5091 1.1056 1.5332 1.1054 1.1068 1.5181 1.1052 1.1057 1.1072 1.3559 1.1004 1.3606 1.1017 1.5112 1.1021 1.5157 1.1021 1.5571 1.1041 1.5587 1.1101 1.1082 1.5137 1.1082 1.1092 1.5501 1.1063 1.106 1.5177 1.1083 1.1074 1.3585 1.102 1.5151 1.1029 1.5522 1.1092 1.1065 1.1074 1.1054 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 8 12 17 24 8 8 8 9 9 11 2 2 2 7 7 10 1 1 1 7 7 13 8 8 8 12 12 30 7 7 7 14 14 32 1 1 1 3 3 10 9 9 15 11 11 16 13 13 17 14 14 18 4 4 4 15 15 19 16 16 16 20 20 42 17 17 17 22 22 44 18 18 18 21 21 46 20 20 20 24 24 48 19 19 23 22 22 25 5 5 6 23 23 23 26 26 53 25 25 25 55 55 56 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 25 25 25 25 25 25 26 26 26 26 26 26 12 37 39 50 58 9 11 27 11 27 27 7 10 28 10 28 28 7 13 29 13 29 29 12 30 31 30 31 31 14 32 33 32 33 33 3 10 34 10 34 34 15 35 35 16 36 36 17 38 38 18 40 40 15 19 41 19 41 41 20 42 43 42 43 43 22 44 45 44 45 45 21 46 47 46 47 47 24 48 49 48 49 49 23 51 51 25 52 52 6 21 21 26 53 54 53 54 54 55 56 57 56 57 57 114.1806 108.704 109.8184 108.1756 110.4122 112.4102 111.4021 106.5695 109.4987 108.673 108.1248 105.4433 111.583 110.0785 112.1473 109.8606 107.7344 113.297 104.4379 107.9395 112.3546 108.2765 110.4321 109.1705 110.2103 110.7878 108.8754 109.1501 108.6131 113.0979 107.0837 108.7046 109.5862 110.2821 107.9115 111.9694 111.0236 102.9097 107.1817 111.2333 112.6036 124.4821 115.2748 120.2248 126.1112 116.1068 117.7709 124.7762 119.8017 115.4033 124.3356 119.2711 116.3923 111.0871 109.9253 103.0768 111.9727 110.4149 110.012 114.0779 109.8901 109.2501 107.2526 109.5066 106.5861 112.6282 106.874 108.9107 110.9942 109.7604 107.4976 114.428 109.3809 108.0985 108.6302 109.3138 106.7144 113.4566 111.0905 111.9041 106.4301 107.8452 105.6609 124.9882 116.1775 118.7979 124.9138 118.7202 116.325 120.8018 111.4929 127.6979 111.8386 110.149 109.6909 108.7157 109.4133 106.902 110.3172 111.3804 110.5435 107.9011 109.653 106.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 37 37 37 39 39 39 50 50 50 58 58 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 2 2 2 7 7 7 28 28 28 1 1 7 7 29 29 8 8 8 30 30 30 31 31 31 7 7 32 32 33 33 9 9 35 35 11 11 36 36 13 13 13 38 38 38 14 14 14 40 40 40 4 4 4 15 15 15 41 41 41 16 16 16 42 42 42 43 43 43 17 17 44 44 45 45 18 18 18 46 46 46 47 47 47 20 20 48 48 49 49 19 19 51 51 22 22 22 52 52 52 23 23 23 53 53 53 54 54 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 17 17 17 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 13 29 3 10 34 7 10 28 1 10 34 15 19 41 6 21 2 10 28 2 10 28 2 10 28 1 13 29 1 13 29 1 13 29 14 32 33 14 32 33 14 32 33 12 30 31 12 30 31 12 30 31 15 35 15 35 15 35 1 3 34 1 3 34 1 3 34 16 36 16 36 16 36 17 38 17 38 18 40 18 40 4 19 41 4 19 41 20 42 43 20 42 43 22 44 45 22 44 45 22 44 45 21 46 47 21 46 47 21 46 47 23 51 23 51 23 51 24 48 49 24 48 49 24 48 49 5 6 5 6 5 6 25 52 25 52 26 53 54 26 53 54 55 56 57 55 56 57 55 56 49.1775 171.757 -70.7101 62.0044 -57.7506 -178.45 179.0034 -58.999 60.563 42.958 164.9397 -71.5735 -60.9218 63.5732 -179.1752 3.1793 -177.7314 169.9196 48.287 -71.4942 -66.7532 171.6143 51.833 50.9712 -70.6614 169.5574 -43.7217 -161.7954 75.9735 -168.107 73.8193 -48.4118 73.9872 -44.0865 -166.3176 -55.8397 64.9798 -178.6776 69.1316 -170.0489 -53.7063 -172.6208 -51.8013 64.5413 -174.0576 -54.5222 65.7129 -56.0113 63.524 -176.2408 65.0037 -175.461 -55.2258 115.9064 -62.5339 -120.9006 60.6591 0.1005 -178.3399 60.2496 -62.3219 175.0383 -60.1083 177.3202 54.6804 -178.5199 58.9087 -63.7311 -103.7596 74.9913 136.8515 -44.3976 18.1983 -163.0508 -178.6978 -0.3544 -0.3301 178.0133 177.2453 -2.3724 -1.4871 178.8953 -112.1518 124.5193 1.5682 69.4396 -53.8894 -176.8404 -124.0674 115.4597 -1.1486 55.5602 -64.9126 178.479 174.1541 52.0097 -63.8414 -61.8643 175.9913 60.1402 61.3146 -60.8298 -176.681 56.6042 -65.5181 178.651 178.5401 56.4179 -59.413 -66.1749 171.7029 55.872 115.6459 -62.1265 -124.5658 57.6618 -5.877 176.3506 -103.6813 136.4634 18.6295 18.8496 -101.0057 141.1604 134.9378 15.0825 -102.7514 171.586 -9.4027 -65.9403 113.0711 47.0513 -133.9374 -176.1979 1.3833 1.5208 179.102 116.0766 -122.9086 -5.5065 -61.5567 59.458 176.8602 -59.5644 -179.3625 61.8849 178.5933 58.7952 -59.9574 62.1786 -57.6195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.01965 -0.03713 -0.03123 0.00464 -0.01901 0.04370 0.01972 -0.03433 0.02941 0.00658 -0.02330 -0.01148 -0.00519 0.00493 0.00408 -0.00309 0.00062 0.00094 0.00025 0.00191 -0.00310 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.4761 -2.0254 -4.0997 4.5975 -154.8159 -159.2610 -157.0787 -4.1656 3.7726 2.8784 2.2359 -2.2091 -0.0268 -4.1656 3.7726 2.8784 -34.4937 -48.5450 -71.7125 -49.4158 -27.4179 -68.6248 9.1374 -24.4870 4.9101 -7.1084 -6339.2486 -5161.9326 -2599.9549 123.2838 191.2744 -163.2821 76.0209 -171.4891 -120.5046 -2000.7491 -1424.6775 -1158.5523 32.7043 117.6585 39.4945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,25,23,16,18,22,14,20,19,11,21,15,13,10,17,7,8,9,24,12,4,2,5,6,3,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,19.3,24.1/rA:58OOOOOO1CCCCCCC3C3C3C3CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s1s3s10;s9;s11;s13;s14;s4s15;s16;s17;s18;s20;s19;s22;s5s6s21;s23;s25;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s2;s15;s3;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s4;s22;s23;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187474 0.1424007 0.1385304 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= 314 314 314 314 314 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 24310 NPrTT= 121920 LenC2= 21321 LenP2D= 64389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.44D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.36994472915 -1230.46992490752 -0.099980178365 -1230.86556216725 -0.395637259738 -1230.57402766142 0.291534505838 -1230.98305992213 -0.409032260710 -1231.00150080958 -0.018440887458 -1231.00303753540 -0.001536725818 -1231.00314461397 -0.000107078570 -1231.00315201045 -0.000007396478 -1231.00321592719 -0.000063916737 -1231.00322158791 -0.000005660717 -1231.00321940424 0.000002183666 -1231.00322218353 -0.000002779291 -1231.00322225939 -0.000000075855 -1231.00322226381 -0.000000004425 -1231.00322226427 -0.000000000460 -1231.00322226433 -0.000000000060 -1231.00322226 17 1.226654556957e+03 -7.935853913878e+03 2.948483672909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87321092e-01 -7.96835559e-01 -1.61296201e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014980736 -0.032857885 -0.006797721 -0.017575320 0.001639834 0.027802291 -0.007641525 0.021259868 -0.007439123 -0.005649064 0.013787577 0.036775900 -0.004463875 -0.028817526 -0.014510041 0.031355186 0.032674527 0.007316420 -0.009551905 0.006586798 -0.005487732 0.018099824 -0.006453891 -0.008092600 -0.001876437 0.018240167 0.011205317 -0.001421274 0.003662686 -0.001758193 0.001787832 0.007225177 0.015190287 -0.019108533 -0.019156771 -0.001815908 -0.004933169 -0.000733639 -0.001070228 -0.006383881 -0.009345703 -0.006085482 0.004375746 -0.012639894 0.004581360 0.003813917 0.003702820 -0.001484116 0.001911269 -0.005864215 -0.017847677 -0.000405907 0.000138302 0.001247391 0.004740920 -0.009910945 -0.000378214 0.006905023 0.003036776 0.001244296 0.000080299 0.006261320 -0.001150164 0.002096769 0.008988073 0.006363398 0.004926278 -0.004420352 -0.006055651 -0.032756067 -0.001143750 0.010454681 0.005751452 0.001582359 0.002164226 -0.006178001 -0.005632138 -0.006735542 -0.000596116 -0.006099293 0.002109539 0.009306390 0.007919983 -0.005679200 -0.000589237 0.009304668 -0.002244372 0.001936406 -0.004145542 0.004262897 -0.001553566 -0.000630533 -0.008252248 -0.007885304 -0.003933872 0.000077562 0.005812069 -0.000020506 0.004057049 0.005950983 -0.010631704 0.004912978 -0.002333572 -0.007202411 0.004128410 -0.005298096 0.000928856 -0.008387854 -0.013864733 -0.000890963 -0.009100407 0.003091063 0.008816844 -0.007532530 0.013734639 0.001885244 -0.009931894 0.006860149 -0.000589618 0.007787774 -0.002643416 -0.001551834 0.004050679 0.000129321 0.008779572 0.002754983 -0.006206526 -0.001851643 -0.004135108 0.001861871 0.000533842 0.008973497 -0.001035179 0.005147980 -0.006641702 0.004591224 0.001317607 0.004441002 0.001948100 0.005035247 -0.002757376 -0.004621613 -0.005949955 -0.004930496 -0.004412093 -0.010046457 0.002068963 0.003669468 0.014292526 -0.007420838 -0.001132161 -0.008006084 0.004529210 0.000168834 0.008734885 -0.003451358 0.005085756 -0.000294558 -0.006231299 0.002039184 -0.004816411 0.004203744 -0.004222528 0.000595326 0.003894925 -0.000294694 -0.006400074 -0.005765900 -0.003410873 0.005162072 -0.003237504 0.011033956 0.002797231 -0.004190305 0.036775900 0.009461297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.03877294391 -1231.03881343700 -0.000040493084 -1231.03881299128 0.000000445721 -1231.03881370359 -0.000000712313 -1231.03881374726 -0.000000043671 -1231.03881376802 -0.000000020761 -1231.03881376900 -0.000000000980 -1231.03881376912 -0.000000000116 -1231.03881376915 -0.000000000031 -1231.03881377 9 1.224922996812e+03 -8.082453662317e+03 3.022892620832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.089482 0.091399 0.097384 0.099959 0.103458 0.107894 0.110649 0.114820 0.116096 0.119003 0.124809 0.129171 0.134098 0.134731 0.137030 0.140371 0.145450 0.149196 0.154547 0.160762 0.162294 0.164605 0.166392 0.170212 0.171207 0.173647 0.178154 0.181510 0.183721 0.188524 0.189404 0.192927 0.193620 0.194423 0.198225 0.201532 0.209386 0.212465 0.215080 0.219172 0.225239 0.232943 0.240672 0.242416 0.248278 0.256344 0.258041 0.268628 0.277937 0.281348 0.285255 0.287571 0.293929 0.306721 0.309283 0.312980 0.320840 0.324842 0.330565 0.333312 0.337119 0.338793 0.341962 0.345764 0.352434 0.357137 0.359726 0.363236 0.363861 0.371208 0.376685 0.385464 0.391608 0.397308 0.400744 0.404271 0.408929 0.414604 0.419551 0.425451 0.432318 0.439397 0.443541 0.453229 0.461542 0.461874 0.475338 0.481453 0.485126 0.487713 0.494027 0.497584 0.501590 0.509580 0.519025 0.528399 0.538376 0.541688 0.552811 0.561725 0.575524 0.586377 0.596233 0.606968 0.610086 0.612880 0.620855 0.640948 0.643665 0.654891 0.659946 0.672637 0.684273 0.688045 0.700641 0.721389 0.726382 0.740262 0.760531 0.771440 0.786366 0.800065 0.811139 0.818427 0.840451 0.848794 0.850219 0.862325 0.874619 0.878990 0.896585 0.903532 0.917292 0.929353 0.931473 0.943891 0.955169 0.960921 0.965825 0.978282 0.992739 1.003333 1.009409 1.013367 1.019143 1.034619 1.040069 1.048621 1.059596 1.085184 1.093560 1.101773 1.108264 1.110910 1.119775 1.125764 1.133366 1.143180 1.146951 1.152912 1.165986 1.177469 1.197484 1.210114 1.220000 1.251152 1.255536 1.261843 1.279040 1.291477 1.328091 1.342321 1.349030 1.367769 1.372321 1.390205 1.399785 1.413456 1.432175 1.464069 1.497358 1.532571 1.665757 1.689311 1.703011 1.717825 1.738179 1.887641 22.362804 22.388446 22.416852 22.447599 22.482231 22.539866 22.552369 22.562950 22.592016 22.620864 22.639921 22.648498 22.659108 22.661000 22.673002 22.686383 22.709732 22.729154 22.742696 22.765616 41.468456 41.507379 41.519309 41.522086 41.535054 41.605090 29.116005 29.116671 29.116642 29.118352 29.118575 29.117662 15.958289 15.961687 15.959944 15.957625 15.959333 15.955913 15.958517 15.956983 15.957903 15.954007 15.958381 15.954765 15.955447 15.956452 15.956766 15.956551 15.954810 15.956865 15.957665 15.956886 2.513124 2.380675 2.823341 2.525800 2.514834 2.696081 1.449477 1.482509 1.475392 1.541134 1.577526 1.508080 1.505273 1.572080 1.569557 1.573410 1.590321 1.706777 1.580924 1.670465 1.521475 1.552420 1.229902 1.349549 1.167503 1.246147 1.431331 1.508597 1.490412 1.169206 1.719390 1.774771 1.334461 1.279041 1.201591 1.185936 1.164845 1.332919 1.372259 1.303727 1.393946 1.376868 1.321715 1.585893 1.535192 1.232035 1.343142 1.312039 1.454459 1.276055 1.541271 1.389945 1.353835 1.582434 1.459170 1.430119 1.624733 1.470227 1.234648 1.259093 1.803981 1.611406 1.495993 1.765351 1.686237 2.207754 2.385936 2.046150 1.765030 1.941027 1.660765 1.894751 1.728397 1.850945 2.217924 1.658130 1.397943 1.407725 1.642606 1.476236 1.376476 1.388231 1.679239 1.346904 1.196003 1.328943 0.977356 1.333753 1.193796 1.358596 1.510032 1.504594 1.381482 1.340180 1.713406 1.225774 1.413288 1.443992 1.210558 1.360231 1.230403 1.417997 1.471231 1.415315 1.531934 1.706568 1.517447 1.438474 1.737527 1.522451 1.527239 1.317228 1.396979 1.367789 1.417757 1.542666 1.427890 1.413135 1.692329 1.409956 1.615545 1.563032 1.643250 1.710322 1.585144 1.814399 1.480552 1.513428 1.584902 1.562577 1.462726 1.405126 1.379510 1.309173 1.318471 1.264153 1.365676 1.383952 1.571813 1.522722 1.630970 1.505643 1.668275 1.687187 1.729009 1.557952 1.792426 1.774417 1.748522 1.925659 1.824340 1.650317 1.507233 1.666989 1.820576 1.821096 2.178613 2.017195 1.935996 1.823317 2.041200 1.927162 2.090188 2.059806 1.948981 2.169867 2.236377 2.271001 2.339124 2.102239 1.998522 1.919522 2.451325 2.052926 2.220431 2.225478 1.998474 2.228972 1.847465 2.268707 1.923574 2.135471 2.023737 1.881389 2.369002 1.956615 2.146064 2.105910 2.779944 2.734804 2.192595 2.081707 2.470698 2.087031 2.162364 2.266806 2.359444 2.418856 2.112333 2.252897 2.308469 2.446005 2.532201 2.576698 2.723647 2.786585 2.710906 2.705604 2.722543 2.834969 2.894309 2.915793 2.858280 2.786381 2.774056 2.968145 2.919606 2.918352 2.926240 3.017691 2.932859 2.933766 2.942815 2.968027 2.943972 2.870579 2.931780 2.861079 2.992341 2.998792 2.864547 2.924992 2.704942 2.976583 2.682622 2.667220 2.747011 2.871357 2.716573 2.679645 2.717219 2.750249 2.733554 2.778967 2.707812 2.847335 2.750139 2.724863 2.889393 2.799429 2.883649 2.901236 2.895085 2.896700 2.852715 2.835481 2.843121 2.789548 2.872110 2.914459 2.901932 2.936420 3.138034 3.031452 3.136203 3.456223 4.956736 4.754842 4.861687 4.957556 4.878439 5.271480 57.404056 57.407242 57.406798 57.400098 57.404807 57.412519 57.409475 57.406456 57.401019 57.407527 57.391144 57.386268 57.381510 57.380450 57.377254 57.390054 57.388904 57.394989 57.395862 57.399827 105.850266 105.849306 105.846784 105.846898 105.842931 105.843073 1.224922996812D+03 PT52452.200S Sat Jul 1 09:57:09 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13230 0.85937 0.93990 0.90262 1.22751 1.13130 1.09216 0.39455 0.31157 0.24274 1.13227 0.85951 0.94150 0.90588 0.97604 1.35861 1.13491 0.21410 0.52892 0.37476 1.13229 0.85950 0.94306 0.89875 1.17836 1.17607 1.11251 0.38995 0.40959 0.33020 1.13229 0.85951 0.94394 0.90165 1.34209 0.96807 1.15456 0.51727 0.19008 0.39793 1.13229 0.85943 0.95162 0.86810 1.12395 1.19361 1.16048 0.32077 0.40653 0.38107 1.13248 0.85921 0.97519 0.83712 1.17677 1.09289 1.12998 0.32336 0.29258 0.39852 1.17428 0.81401 0.72614 0.56145 0.86234 0.90211 0.87894 0.03506 0.08652 0.05353 1.17434 0.81402 0.73809 0.55129 0.75130 0.93182 0.89691 0.03553 0.13249 0.14533 1.17433 0.81387 0.74159 0.59433 0.91543 0.80227 0.87905 0.09639 0.04353 0.06187 1.17422 0.81408 0.72707 0.60932 0.87422 0.90285 0.92458 0.12260 0.15799 0.15481 1.17419 0.81415 0.72168 0.67669 0.94808 0.85793 0.90066 0.19912 0.06079 0.16544 1.17448 0.81404 0.76254 0.51200 0.86894 0.87712 0.76761 0.13176 0.12627 0.10702 1.17439 0.81393 0.75786 0.47848 0.87397 0.87491 0.86173 0.10214 0.15830 0.15035 1.17443 0.81404 0.75757 0.45547 0.85191 0.88262 0.86543 0.14857 0.07563 0.16214 1.17443 0.81393 0.76338 0.44184 0.87786 0.87107 0.85472 0.07164 0.18815 0.07979 1.17441 0.81404 0.75274 0.48621 0.85798 0.87743 0.86761 0.16220 0.06332 0.15698 1.17439 0.81402 0.74566 0.56774 0.90441 0.80340 0.86801 0.08438 0.10309 0.14933 1.17424 0.81418 0.72479 0.65094 0.88153 0.90371 0.90494 0.11996 0.15669 0.16277 1.17425 0.81413 0.72859 0.64294 0.87815 0.89242 0.92147 0.13055 0.15079 0.18442 1.17426 0.81426 0.72546 0.60438 0.88287 0.88954 0.89978 0.08969 0.13301 0.15817 1.17419 0.81412 0.72788 0.63046 0.86305 0.92815 0.91763 0.11636 0.14544 0.16316 1.17442 0.81410 0.75538 0.45912 0.77929 0.90176 0.92086 0.22621 0.10182 0.02481 1.17445 0.81408 0.75825 0.46144 0.76651 0.90673 0.91949 0.23424 0.09031 0.04832 1.17461 0.81396 0.81071 0.20713 0.90554 0.78860 0.76102 0.14629 0.09671 0.14064 1.17423 0.81425 0.72794 0.62388 0.88865 0.89367 0.91096 0.12050 0.13274 0.16734 1.17424 0.81437 0.72919 0.66471 0.88332 0.91721 0.91840 0.13989 0.20975 0.22143 0.51645 0.23789 0.52603 0.22948 0.52012 0.23502 0.51152 0.25225 0.51588 0.28515 0.51147 0.24748 0.51628 0.24875 0.52638 0.25252 0.51978 0.22785 0.52403 0.24540 0.49879 0.15991 0.52519 0.25102 0.49522 0.13940 0.52112 0.23508 0.52226 0.24075 0.51587 0.26599 0.51791 0.27777 0.51373 0.25054 0.51720 0.29058 0.51693 0.27289 0.51642 0.25722 0.51003 0.24028 0.51518 0.23173 0.49888 0.17055 0.52111 0.24530 0.52260 0.25638 0.51870 0.28021 0.51775 0.26754 0.51255 0.24273 0.51647 0.27570 0.51527 0.27747 0.47845 0.14420 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 58 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.234025 -0.426494 -0.430285 -0.407402 -0.397863 -0.218100 -0.094379 -0.171118 -0.122643 -0.461740 -0.518738 -0.141767 -0.246072 -0.187804 -0.136818 -0.212933 -0.214435 -0.493750 -0.517729 -0.371423 -0.480441 -0.157759 -0.173821 0.154801 -0.454158 -0.672508 0.245660 0.244490 0.244857 0.236229 0.198973 0.241052 0.234970 0.221100 0.252373 0.230562 0.341297 0.223782 0.365378 0.243802 0.236993 0.218148 0.204318 0.235727 0.192214 0.210181 0.226356 0.249695 0.253090 0.330569 0.233592 0.221021 0.201090 0.214715 0.244720 0.207832 0.207267 0.377349 0.00000 -18.75377 -10.05542 -9.99447 -9.95015 -9.94791 -9.94531 -9.92626 -9.90723 -9.90417 -9.90287 -9.90147 -9.90036 -9.89978 -9.89785 -9.89779 -9.89703 -9.89700 -9.89669 -9.89621 -9.89465 -9.88951 -1.03107 -0.95945 -0.95187 -0.92217 -0.91854 -0.89733 -0.74936 -0.74098 -0.73368 -0.71942 -0.70632 -0.69886 -0.67932 -0.65717 -0.63692 -0.61399 -0.59367 -0.57908 -0.56373 -0.54920 -0.53632 -0.52503 -0.51153 -0.50602 -0.49181 -0.48700 -0.47222 -0.46151 -0.45978 -0.43977 -0.43543 -0.43095 -0.42503 -0.41534 -0.40970 -0.40912 -0.40215 -0.39520 -0.39080 -0.38500 -0.38046 -0.37493 -0.37403 -0.36526 -0.36198 -0.35545 -0.34480 -0.34216 -0.33687 -0.32997 -0.32781 -0.32480 -0.32281 -0.31807 -0.31173 -0.30949 -0.30690 -0.30220 -0.30104 -0.29606 -0.29470 -0.29149 -0.28223 -0.27458 -0.26457 -0.25629 -0.24953 -0.23544 -0.22970 -0.22442 -0.22029 -0.21219 -0.20457 -0.20166 -0.06951 -0.03551 -0.01967 -0.01924 0.02076 0.04078 0.05315 0.06632 0.07726 0.07830 0.08948 0.09140 0.09738 0.09996 0.10346 0.10789 0.11065 0.11482 0.11610 0.11900 0.12481 0.12917 0.13410 0.13473 0.13703 0.14037 0.14545 0.14920 0.15455 0.16076 0.16229 0.16460 0.16639 0.17021 0.17121 0.17365 0.17815 0.18151 0.18372 0.18852 0.18940 0.19293 0.19362 0.19442 0.19822 0.20153 0.20939 0.21246 0.21508 0.21917 0.22524 0.23294 0.24067 0.24242 0.24828 0.25634 0.25804 0.26863 0.27794 0.28135 0.28526 0.28757 0.29393 0.30672 0.30928 0.31298 0.32084 0.32484 0.33057 0.33331 0.33712 0.33879 0.34196 0.34576 0.35243 0.35714 0.35973 0.36324 0.36386 0.37121 0.37669 0.38546 0.39161 0.39731 0.40074 0.40427 0.40893 0.41460 0.41955 0.42545 0.43232 0.43940 0.44354 0.45323 0.46154 0.46187 0.47534 0.48145 0.48513 0.48771 0.49403 0.49758 0.50159 0.50958 0.51902 0.52840 0.53838 0.54169 0.55281 0.56173 0.57552 0.58638 0.59623 0.60697 0.61009 0.61288 0.62085 0.64095 0.64367 0.65489 0.65995 0.67264 0.68427 0.68804 0.70064 0.72139 0.72638 0.74026 0.76053 0.77144 0.78637 0.80007 0.81114 0.81843 0.84045 0.84879 0.85022 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13244 0.85925 0.94694 0.92171 1.18124 1.17140 1.04524 0.38954 0.38349 0.23903 1.13237 0.85944 0.94495 0.92383 0.95963 1.35092 1.12199 0.22548 0.53878 0.39852 1.13231 0.85951 0.93786 0.92107 1.11751 1.09648 1.23827 0.36692 0.35166 0.46568 1.13240 0.85942 0.95010 0.91568 1.34153 0.98195 1.09857 0.53248 0.20989 0.40392 1.13232 0.85943 0.94346 0.91060 1.19770 1.03609 1.22023 0.45207 0.26594 0.46213 1.13253 0.85914 0.97491 0.86339 1.07299 1.26137 1.04305 0.29661 0.44058 0.30016 1.17433 0.81401 0.72489 0.58064 0.85158 0.89141 0.87443 0.02214 0.10378 0.07027 1.17442 0.81402 0.73716 0.57496 0.73521 0.93228 0.87690 0.04266 0.14245 0.10393 1.17443 0.81379 0.73850 0.62862 0.90713 0.83718 0.80773 0.09646 0.07021 0.06226 1.17425 0.81412 0.72656 0.61947 0.87149 0.90226 0.91087 0.11291 0.16305 0.15219 1.17426 0.81416 0.72125 0.69107 0.94721 0.84055 0.88852 0.22039 0.06719 0.15431 1.17461 0.81401 0.76339 0.52768 0.85498 0.82425 0.78515 0.12761 0.09797 0.11882 1.17444 0.81396 0.75766 0.48869 0.86235 0.89311 0.83294 0.09561 0.14177 0.16811 1.17447 0.81406 0.75637 0.48647 0.89828 0.85893 0.81627 0.09072 0.09815 0.18430 1.17445 0.81398 0.76011 0.47998 0.86157 0.89189 0.83436 0.07643 0.17211 0.09506 1.17446 0.81406 0.75396 0.49902 0.90359 0.85419 0.82096 0.11212 0.08629 0.17270 1.17448 0.81401 0.74313 0.59730 0.89200 0.85473 0.78956 0.09489 0.16386 0.08904 1.17430 0.81422 0.72531 0.65460 0.88652 0.89676 0.88008 0.15319 0.16451 0.14357 1.17429 0.81417 0.72697 0.65769 0.86428 0.89709 0.90944 0.12392 0.15815 0.17075 1.17430 0.81427 0.72271 0.63358 0.90497 0.86925 0.87966 0.13999 0.12977 0.12715 1.17424 0.81417 0.72565 0.66153 0.89596 0.87928 0.91380 0.16062 0.10469 0.16490 1.17447 0.81412 0.75614 0.47651 0.76839 0.90281 0.90490 0.23434 0.11680 0.01571 1.17448 0.81412 0.75736 0.47848 0.76331 0.90438 0.90666 0.23585 0.10497 0.01900 1.17475 0.81391 0.81485 0.24675 0.83461 0.80131 0.76162 0.12384 0.09410 0.11149 1.17428 0.81427 0.72596 0.64049 0.89065 0.89981 0.87544 0.14889 0.16029 0.11103 1.17427 0.81438 0.72540 0.69643 0.89595 0.90780 0.89262 0.18632 0.21101 0.18004 0.51279 0.24261 0.51784 0.22707 0.51936 0.24527 0.50864 0.26428 0.51050 0.28484 0.50913 0.25183 0.51171 0.25646 0.51895 0.27043 0.51380 0.23670 0.51673 0.25450 0.48991 0.17405 0.51282 0.23126 0.46562 0.13323 0.51534 0.25015 0.51863 0.25516 0.51056 0.27675 0.51379 0.27589 0.50859 0.26242 0.51175 0.28904 0.50965 0.25212 0.51470 0.27497 0.50508 0.23770 0.50223 0.22239 0.49006 0.18207 0.51517 0.26288 0.51432 0.25926 0.51118 0.28266 0.51355 0.27540 0.50858 0.25173 0.51015 0.26430 0.51231 0.29632 0.46269 0.12709 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 58 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270261 -0.455904 -0.487279 -0.425942 -0.479983 -0.244733 -0.107496 -0.133997 -0.136310 -0.447159 -0.518916 -0.088466 -0.228625 -0.178039 -0.159943 -0.191344 -0.212998 -0.493041 -0.496750 -0.395651 -0.494833 -0.164200 -0.158602 0.222760 -0.441112 -0.684224 0.244601 0.255092 0.235374 0.227084 0.204662 0.239039 0.231828 0.210624 0.249498 0.228774 0.336045 0.255919 0.401155 0.234514 0.226210 0.212688 0.210317 0.228989 0.199211 0.238230 0.210331 0.257214 0.275379 0.327874 0.221946 0.226417 0.206161 0.211050 0.239687 0.225546 0.191366 0.410225 0.00000 7.04390119e-02 3.53396943e-01 -1.56181367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1790 0.8982 -3.9697 4.0740 -155.2771 -145.9995 -168.9329 -1.6493 1.8918 0.0339 1.4594 10.7369 -12.1964 -1.6493 1.8918 0.0339 -38.9807 67.0603 -88.6641 4.7113 2.7863 -57.9580 12.5554 24.9421 -19.1144 6.1358 -6052.1125 -3503.2404 -3482.8398 543.1875 -34.5470 452.7244 1.8422 -373.1699 52.3633 -1626.9408 -1573.2645 -996.9804 98.1328 -14.6487 178.5313 0 -1231.0388138 5.643E-9 2.279E-5 1.0850599,7.9826584,-9.0677183,-1.2262434,1.4064957,0.0252191 C01 [X(C20H32O6)] 0.070439 0.3533969 -1.5618137 @ 0.000008312 -0.000002122 0.000057341 0.000029257 -0.000001843 -0.000015293 -0.000033137 -0.000023944 0.000039592 -0.000008766 -0.000011040 -0.000006419 -0.000004219 -0.000071490 -0.000058556 -0.000014169 -0.000029064 0.000001833 -0.000023347 0.000030948 0.000038120 -0.000037625 -0.000008972 -0.000003508 0.000040331 -0.000023404 -0.000036484 -0.000000071 0.000000937 0.000003139 -0.000001523 -0.000037719 -0.000022886 -0.000036211 0.000055044 -0.000069280 -0.000006058 -0.000007451 -0.000007555 -0.000006272 0.000015033 0.000021851 -0.000014093 0.000017711 -0.000009105 0.000018602 -0.000020445 0.000028553 0.000023491 -0.000009632 0.000000177 0.000013421 0.000013310 -0.000048438 0.000005376 0.000003203 0.000008449 -0.000027920 0.000043621 0.000087810 -0.000016183 -0.000065322 -0.000066054 0.000013098 -0.000012571 0.000005644 0.000009662 -0.000018427 -0.000013297 0.000018267 0.000104418 0.000055726 -0.000042968 0.000034870 -0.000022846 0.000058158 -0.000015901 -0.000001221 0.000003035 -0.000001978 -0.000005022 0.000004080 0.000006541 0.000003627 -0.000004688 0.000006689 -0.000005240 0.000003001 0.000005120 0.000001030 0.000001733 0.000006204 -0.000000378 0.000003772 0.000009408 0.000011153 0.000000334 -0.000000624 0.000000509 -0.000001662 -0.000000046 0.000001034 0.000003252 -0.000000234 -0.000004205 0.000011589 0.000005748 0.000001236 0.000005745 0.000006921 0.000007660 -0.000001896 -0.000008941 0.000003788 0.000014022 0.000008441 0.000003204 0.000003238 0.000001233 -0.000011344 -0.000002898 0.000001449 0.000001677 0.000000093 0.000001323 0.000008466 0.000001980 0.000001538 0.000009247 0.000004544 -0.000002861 -0.000010001 0.000000787 -0.000006052 -0.000002063 0.000003863 0.000010410 -0.000004748 -0.000001559 0.000001322 0.000006416 0.000012021 -0.000000213 0.000017919 0.000009675 0.000004796 0.000018325 0.000009719 -0.000014236 -0.000003317 -0.000010225 -0.000000235 -0.000014454 -0.000020736 0.000000666 -0.000000823 0.000009032 -0.000017329 -0.000006053 -0.000008020 -0.000000163 -0.000002161 -0.000015269 -0.000010500 0.000003508 -0.000008242 0.000013273 -0.000001590 -0.000009925 0.000009292 -0.000002449 0.000014194 0.000003290 0.000007757 336.21039999999977 AuxInfo=1/0/N:26,25,23,16,18,22,14,20,19,11,21,15,13,10,17,7,8,9,24,12,4,2,5,6,3,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,19.3,24.1/rA:58OOOOOO1CCCCCCC3C3C3C3CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s1s3s10;s9;s11;s13;s14;s4s15;s16;s17;s18;s20;s19;s22;s5s6s21;s23;s25;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s2;s15;s3;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s4;s22;s23;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000126350 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H32O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,25,23,16,18,22,14,20,19,11,21,15,13,10,17,7,8,9,24,12,4,2,5,6,3,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,19.3,24.1/rA:58OOOOOO1CCCCCCC3C3C3C3CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s1s3s10;s9;s11;s13;s14;s4s15;s16;s17;s18;s20;s19;s22;s5s6s21;s23;s25;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s2;s15;s3;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s4;s22;s23;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2695.inp" -scrdir="/scratch/" chk=000126350-Freq.chk nprocshared=4 mem=3GB #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 000126350 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 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| 0.000677 0.000118 0.077332 0.022699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.259497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2603.5992855298 324 752 324 100 100 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 58 58 58 1.00e+00 60 F C20H32O6 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 0 336.21039999999977 AuxInfo=1/0/N:26,25,23,16,18,22,14,20,19,11,21,15,13,10,17,7,8,9,24,12,4,2,5,6,3,1/CRV:3.3,4.3,6.3,7.3,12.3,13.3,19.3,24.1/rA:58OOOOOO1CCCCCCC3C3C3C3CCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1s7;s8;s7;s1s3s10;s9;s11;s13;s14;s4s15;s16;s17;s18;s20;s19;s22;s5s6s21;s23;s25;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s2;s15;s3;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s4;s22;s23;s25;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187474 0.1424007 0.1385304 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= 24310 NPrTT= 121920 LenC2= 21321 LenP2D= 64389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.44D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.46125816968 -1230.51735845406 -0.056100284381 -1230.87363207915 -0.356273625096 -1229.23646919134 1.637162887814 -1230.85141237992 -1.614943188583 -1231.03731948101 -0.185907101089 -1231.03748925080 -0.000169769788 -1231.03839695541 -0.000907704611 -1231.03847601054 -0.000079055129 -1231.03890422612 -0.000428215576 -1231.03890605374 -0.000001827627 -1231.03890365031 0.000002403436 -1231.03891169214 -0.000008041836 -1231.03891199461 -0.000000302470 -1231.03891201003 -0.000000015418 -1231.03891201095 -0.000000000918 -1231.03891201103 -0.000000000083 -1231.03891201100 0.000000000031 -1231.03891201 18 1.224922596182e+03 -8.082453095146e+03 3.022892301423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 402653184 MDV= 402437099 LenX= 402437099 LenY= 402331682 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652276 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= 770000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.78D+02 5.15D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 8.21D+01 1.39D+00. 174 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.76D-01 3.28D-02. 174 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 6.49D-05 4.97D-04. 87 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 5.52D-09 6.94D-06. 6 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 5.52D-13 6.14D-08. 1 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 8.97D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 790 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.360 11.618 237.843 2.669 5.722 226.617 373.275 50.381 415.235 17.131 5.819 396.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15982.200S Sat Jul 1 11:04:35 2017 -18.82857 -18.78489 -18.76488 -18.75626 -18.75378 -18.75376 -10.05543 -9.99446 -9.95016 -9.94792 -9.94531 -9.92625 -9.90723 -9.90418 -9.90287 -9.90149 -9.90036 -9.89979 -9.89786 -9.89780 -9.89705 -9.89700 -9.89668 -9.89623 -9.89465 -9.88952 -1.03107 -0.95945 -0.95187 -0.92217 -0.91854 -0.89733 -0.74936 -0.74098 -0.73368 -0.71943 -0.70632 -0.69887 -0.67932 -0.65717 -0.63692 -0.61400 -0.59368 -0.57908 -0.56373 -0.54920 -0.53632 -0.52502 -0.51153 -0.50602 -0.49181 -0.48701 -0.47223 -0.46151 -0.45978 -0.43977 -0.43542 -0.43095 -0.42503 -0.41534 -0.40971 -0.40912 -0.40215 -0.39519 -0.39079 -0.38500 -0.38047 -0.37493 -0.37404 -0.36526 -0.36198 -0.35546 -0.34481 -0.34216 -0.33688 -0.32997 -0.32781 -0.32480 -0.32281 -0.31808 -0.31173 -0.30949 -0.30690 -0.30220 -0.30104 -0.29605 -0.29470 -0.29149 -0.28223 -0.27458 -0.26457 -0.25629 -0.24952 -0.23545 -0.22970 -0.22442 -0.22030 -0.21220 -0.20458 -0.20166 -0.06951 -0.03552 -0.01968 -0.01925 0.02077 0.04078 0.05315 0.06632 0.07725 0.07830 0.08947 0.09140 0.09738 0.09995 0.10345 0.10789 0.11065 0.11482 0.11610 0.11901 0.12481 0.12917 0.13409 0.13473 0.13704 0.14036 0.14545 0.14919 0.15454 0.16076 0.16230 0.16461 0.16639 0.17021 0.17120 0.17364 0.17815 0.18150 0.18372 0.18852 0.18941 0.19292 0.19362 0.19442 0.19822 0.20153 0.20938 0.21247 0.21508 0.21916 0.22525 0.23294 0.24067 0.24240 0.24827 0.25634 0.25802 0.26864 0.27794 0.28134 0.28526 0.28757 0.29391 0.30675 0.30928 0.31298 0.32083 0.32483 0.33052 0.33330 0.33712 0.33877 0.34195 0.34576 0.35242 0.35713 0.35972 0.36322 0.36386 0.37124 0.37668 0.38546 0.39159 0.39729 0.40075 0.40425 0.40894 0.41458 0.41956 0.42547 0.43230 0.43939 0.44353 0.45322 0.46154 0.46186 0.47534 0.48146 0.48512 0.48770 0.49401 0.49759 0.50159 0.50957 0.51903 0.52840 0.53839 0.54167 0.55277 0.56172 0.57552 0.58636 0.59625 0.60697 0.61009 0.61288 0.62085 0.64092 0.64367 0.65492 0.65994 0.67264 0.68427 0.68804 0.70063 0.72137 0.72637 0.74027 0.76054 0.77143 0.78636 0.80006 0.81114 0.81843 0.84044 0.84881 0.85022 0.86232 0.87461 0.87899 0.89659 0.90353 0.91728 0.92936 0.93148 0.94390 0.95517 0.96092 0.96582 0.97829 0.99274 1.00333 1.00941 1.01338 1.01914 1.03462 1.04007 1.04861 1.05960 1.08518 1.09356 1.10177 1.10826 1.11091 1.11978 1.12576 1.13336 1.14317 1.14696 1.15291 1.16598 1.17746 1.19747 1.21012 1.22000 1.25115 1.25554 1.26184 1.27903 1.29149 1.32808 1.34232 1.34906 1.36777 1.37232 1.39021 1.39980 1.41346 1.43218 1.46407 1.49737 1.53258 1.66577 1.68931 1.70301 1.71783 1.73818 1.88762 22.36280 22.38843 22.41684 22.44759 22.48223 22.53986 22.55237 22.56295 22.59201 22.62086 22.63992 22.64850 22.65911 22.66099 22.67300 22.68637 22.70972 22.72913 22.74268 22.76560 41.46846 41.50739 41.51930 41.52208 41.53505 41.60509 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 58 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270162 -0.455864 -0.487254 -0.425985 -0.480001 -0.244673 -0.107693 -0.134077 -0.136422 -0.446900 -0.518656 -0.088821 -0.228421 -0.178057 -0.160162 -0.191567 -0.212812 -0.492959 -0.496641 -0.395668 -0.494729 -0.164151 -0.158802 0.222582 -0.440971 -0.684331 0.244675 0.255067 0.235459 0.227021 0.204616 0.238976 0.231805 0.210744 0.249347 0.228768 0.336048 0.255996 0.401190 0.234600 0.226176 0.212693 0.210321 0.228973 0.199191 0.238264 0.210303 0.257217 0.275376 0.327862 0.221934 0.226474 0.206146 0.211029 0.239738 0.225552 0.191383 0.410251 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 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.270162 -0.119816 -0.086063 -0.098123 -0.069749 -0.244673 0.136982 0.120991 0.099037 -0.015264 -0.047875 0.121922 0.020927 0.050711 0.095833 0.043033 0.013365 -0.069944 -0.068477 0.052899 0.037864 0.057783 0.067673 0.222582 -0.023796 -0.027658 0.00000 -2.42969271e-01 4.25890283e-02 -1.58319911e+00 2.41359776e+02 1.16180764e+01 2.37842656e+02 2.66891290e+00 5.72205633e+00 2.26616648e+02 -2.7585 -0.0011 -0.0006 -0.0002 6.0087 9.7005 18.4810 28.5410 38.6280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2468 28.4902 38.5054 43.2652 52.5674 55.5440 65.6705 71.3609 80.8141 90.0460 92.7995 102.5651 116.5761 128.3863 130.5408 135.9204 173.9615 179.0222 182.1378 206.2624 226.7197 244.6626 262.9873 265.5965 272.5722 274.5644 282.7030 296.5245 315.7071 325.8313 341.0812 359.4939 373.7427 391.4453 404.0741 414.4323 415.7030 425.3794 460.1511 481.5336 485.0324 499.9242 509.9027 524.7937 546.7505 555.1858 577.6211 586.8015 615.3380 660.7900 740.0907 766.3619 781.3226 797.0502 809.7365 819.3881 826.4728 840.5298 850.4121 874.6241 879.8253 883.7304 899.5446 905.9876 925.8479 933.2422 939.3927 973.0364 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