Gaussian 09 GINC-KIMIK2072 CBGUSER 000222130 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 381.7292999999997 0 1 AuxInfo=1/0/N:14,29,11,9,10,13,12,26,27,22,23,15,7,8,24,21,6,28,25,18,17,19,20,16,1,4,5,3,2/E:(4,5)(13,14)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2/rA:59ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s7;s8;s9s10;s6;s12;s6;s4s13;s4;s16;s16;s5s17;s5s18;s17;s18;s19;s20;s2s21;s22;s23s25;s1s24s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s4;s21;s22;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30374.inp" -scrdir="/scratch/" chk=000222130.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222130 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 35 16 14 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 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 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 R60 R61 R62 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 29 29 29 28 25 29 6 7 8 15 16 50 19 20 12 14 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 13 41 42 15 43 44 45 46 47 48 49 17 18 19 21 20 22 23 24 25 51 26 52 27 53 28 54 27 28 55 56 57 58 59 1.7307 1.387 1.4454 1.5051 1.5048 1.5003 1.483 1.3712 1.0357 1.3741 1.3523 1.5489 1.535 1.1284 1.536 1.1114 1.1119 1.5364 1.1177 1.1116 1.5325 1.1135 1.1047 1.5332 1.1052 1.1091 1.1066 1.1057 1.5326 1.1103 1.1078 1.5342 1.1075 1.117 1.0946 1.0956 1.0959 1.1187 1.1178 1.4521 1.4294 1.4242 1.427 1.4458 1.4343 1.444 1.4516 1.3783 1.0937 1.3664 1.0933 1.3654 1.0928 1.3579 1.0917 1.4309 1.4306 1.0872 1.0869 1.0977 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 25 6 6 7 15 15 16 19 3 3 3 12 12 14 3 3 3 9 9 31 3 3 3 10 10 33 7 7 7 11 11 35 8 8 8 11 11 37 9 9 9 10 10 39 6 6 6 13 13 41 12 12 12 15 15 43 6 6 6 45 45 46 4 4 4 13 13 48 4 4 17 16 16 19 16 16 20 5 5 17 5 5 18 17 17 25 18 18 26 19 19 27 20 20 28 2 2 21 22 22 28 23 23 25 1 1 24 2 2 2 57 57 58 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 7 8 8 16 50 50 20 12 14 30 14 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 13 48 49 48 49 49 17 18 18 19 21 21 20 22 22 17 23 23 18 24 24 25 51 51 26 52 52 27 53 53 28 54 54 21 27 27 28 55 55 25 56 56 24 26 26 57 58 59 58 59 59 117.9018 110.394 113.9628 110.2139 125.4866 115.1735 119.3102 118.0068 109.5992 115.786 106.9436 111.5518 105.4117 106.8875 110.6565 112.1941 107.7991 109.7364 109.1419 107.1921 110.2279 107.859 112.6863 109.7621 109.26 106.96 111.7194 109.7718 109.5396 109.2624 110.4886 105.8908 110.7718 109.6338 110.1046 110.5339 109.6156 106.0761 109.9743 109.82 110.3611 109.9798 110.2668 106.379 115.8413 107.5967 108.131 110.3493 109.3226 105.03 113.1143 110.0091 110.4397 108.6688 109.2092 105.0729 112.6096 111.5315 110.861 107.5992 106.7593 107.1964 110.8494 109.7189 109.2425 110.2678 109.6807 106.9971 117.0205 125.0933 117.8426 118.0432 123.1768 118.7785 117.4592 125.2146 117.2913 123.274 116.9946 119.7313 123.7441 116.8747 119.3788 119.5737 120.8216 119.6002 122.3037 118.86 118.7765 120.6734 117.3929 121.9311 118.9966 117.7612 123.2362 113.6769 123.9991 122.3217 118.7914 122.0093 119.1922 118.8843 120.8809 120.2349 120.0669 117.2784 122.6472 101.7599 110.3881 110.5378 110.8856 110.8422 111.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 29 29 25 25 25 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 16 50 50 50 15 15 50 50 20 20 19 19 3 3 3 14 14 14 30 30 30 3 3 3 12 12 12 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 6 6 6 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 4 4 18 18 4 4 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 5 5 17 17 5 5 18 18 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 2 2 21 21 22 22 55 55 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 29 29 29 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 19 19 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 21 27 57 58 59 12 14 30 12 14 30 9 31 32 9 31 32 10 33 34 10 33 34 13 48 49 13 48 49 17 18 17 18 17 23 18 24 13 41 42 13 41 42 13 41 42 45 46 47 45 46 47 45 46 47 11 35 36 11 35 36 11 35 36 11 37 38 11 37 38 11 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 15 43 44 15 43 44 15 43 44 4 48 49 4 48 49 4 48 49 19 21 19 21 20 22 20 22 5 23 5 23 25 51 25 51 5 24 5 24 26 52 26 52 27 53 27 53 28 54 28 54 2 27 2 27 28 55 28 55 25 56 25 56 1 26 1 26 23 56 23 56 1 24 1 24 -174.6481 5.8927 177.5667 -64.6677 59.7864 141.6541 -91.1113 27.8647 -93.6905 33.544 152.52 -174.4623 62.61 -55.1815 58.7657 -64.162 178.0466 174.9185 55.0965 -62.7342 -60.33 179.848 62.0173 170.6437 -67.3321 49.67 -7.3515 114.6728 -128.3252 -172.6459 4.8943 5.2733 -177.1866 5.9446 -174.1363 -2.8248 176.6104 63.755 -60.2281 -173.19 -65.8215 170.1955 57.2335 178.5295 54.5465 -58.4155 -70.0514 51.0404 170.4124 56.2013 177.293 -63.3349 170.9419 -67.9664 51.4057 -55.8836 65.4849 -178.6463 68.4597 -170.1718 -54.303 -174.351 -52.9825 62.8862 58.7775 -178.9723 -62.6341 177.4415 -60.3082 56.0299 -65.5662 56.684 173.0222 53.7079 174.8692 -68.1636 -67.9551 53.2062 170.1735 175.9279 -62.9109 54.0564 -54.9406 -176.006 66.987 -176.6639 62.2707 -54.7364 66.7586 -54.3068 -171.3139 -128.7612 109.5151 -6.0199 -6.2212 -127.9449 116.5201 108.8121 -12.9117 -128.4466 62.5193 -59.1836 -176.7663 -175.007 63.2901 -54.2926 -60.903 177.3941 59.8115 165.9044 -14.551 -11.8195 167.7251 -162.9637 19.2488 14.5581 -163.2295 1.4545 -178.4625 -178.1106 1.9724 179.908 -0.8628 -0.5506 178.6786 -7.571 173.0071 170.395 -9.0268 -175.3368 7.5126 6.8723 -170.2782 178.1852 -1.2365 -1.8927 178.6857 -174.1722 4.9633 5.2888 -175.5757 179.507 -1.0235 0.2683 179.7378 -0.768 -179.795 176.3848 -2.6422 0.3484 -179.6503 179.7434 -0.2553 -179.9616 1.0649 0.953 -178.0205 -179.4528 0.5459 1.1332 -178.8681 177.5801 -3.4195 -3.3651 175.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 350 354 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 59 59 59 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= 28441 NPrTT= 142476 LenC2= 23808 LenP2D= 72196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.33D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 350 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00218 0.00279 0.00341 0.00456 0.00492 0.00545 0.00630 0.00803 0.00982 0.01079 0.01458 0.01566 0.01613 0.01668 0.01696 0.01723 0.01765 0.01819 0.01898 0.01909 0.01922 0.01938 0.01998 0.02022 0.02069 0.02079 0.02136 0.02152 0.02167 0.02210 0.02285 0.02365 0.02453 0.02787 0.03057 0.03462 0.04042 0.04317 0.04457 0.04609 0.04726 0.04753 0.04912 0.04990 0.05041 0.05264 0.05350 0.05505 0.05599 0.05617 0.05833 0.06035 0.06101 0.06287 0.06777 0.07856 0.07973 0.08068 0.08355 0.08512 0.08823 0.08909 0.08993 0.09177 0.09434 0.09893 0.10623 0.12114 0.12239 0.12546 0.12661 0.13074 0.15254 0.15530 0.15676 0.15864 0.15948 0.15987 0.15999 0.16001 0.16022 0.16026 0.16050 0.16122 0.16293 0.16471 0.16744 0.18401 0.20056 0.21273 0.21532 0.22391 0.22491 0.22644 0.23164 0.23481 0.24103 0.24399 0.24682 0.24910 0.24955 0.24996 0.25248 0.25375 0.25628 0.26204 0.27315 0.27674 0.28113 0.28711 0.28848 0.29270 0.29476 0.30214 0.30799 0.31394 0.31511 0.31696 0.31824 0.32261 0.32308 0.32428 0.32485 0.32515 0.32617 0.32650 0.32694 0.32806 0.32982 0.33070 0.33100 0.33238 0.33339 0.33824 0.33940 0.34151 0.34307 0.34365 0.34387 0.34425 0.34484 0.34523 0.34602 0.34841 0.34939 0.35139 0.35201 0.36325 0.37354 0.37518 0.38095 0.38347 0.38937 0.39516 0.39630 0.40359 0.40563 0.41582 0.43333 0.45733 0.46671 0.48508 0.49170 0.49717 0.50277 0.51405 0.52944 0.54976 0.64282 1.17355 RFO step: Lambda=-6.38041031D-08. 1 2 0.00124332 0.00000062 0.00000032 0.00000005 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 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 3.45388 2.66386 2.76811 2.85885 2.81948 2.81437 2.79223 2.61775 1.93362 2.59568 2.58093 2.93579 2.92954 2.09721 2.91335 2.12086 2.09012 2.91642 2.08689 2.11746 2.91934 2.09017 2.09322 2.91903 2.09284 2.09163 2.09004 2.09828 2.93053 2.09327 2.09702 2.91819 2.08987 2.09086 2.08622 2.08780 2.08946 2.09748 2.09171 2.74938 2.72654 2.74614 2.70475 2.76982 2.72358 2.71269 2.72665 2.64359 2.07128 2.63230 2.05958 2.62937 2.06751 2.61166 2.06437 2.70983 2.69931 2.06618 2.06722 2.07902 2.09246 2.09233 2.05627 1.95548 2.03949 1.93290 2.26100 1.96616 2.02125 2.04152 1.92120 2.01737 1.85022 1.95972 1.84903 1.85365 1.95376 1.93483 1.88956 1.90051 1.91088 1.87245 1.93704 1.90890 1.94732 1.91244 1.89010 1.86649 1.93726 1.91304 1.90169 1.90305 1.93230 1.87542 1.93461 1.90286 1.90875 1.93169 1.90809 1.87682 1.91772 1.92500 1.91459 1.92484 1.90935 1.87177 2.00739 1.86098 1.90846 1.91387 1.90949 1.85744 1.96479 1.92544 1.92171 1.89726 1.88400 1.86757 1.96451 1.94576 1.90879 1.88430 1.87688 1.88049 1.90013 1.94439 1.91166 1.89787 1.92853 1.88141 2.05371 2.17357 2.05590 2.06575 2.14937 2.06791 2.05923 2.17611 2.04715 2.16824 2.04388 2.07098 2.17277 2.02754 2.08273 2.11409 2.14582 2.02328 2.13552 2.10051 2.04660 2.12855 2.03439 2.12025 2.09418 2.04550 2.14334 2.01894 2.15807 2.10616 2.07396 2.11120 2.09799 2.07859 2.09281 2.11178 2.09281 2.05950 2.13075 1.83261 1.94538 1.94567 1.91278 1.91161 1.91405 -3.14151 0.00562 3.13361 -1.07994 1.06523 2.11336 -1.92692 0.12110 -1.91316 0.32975 2.37777 -2.95925 1.19805 -0.85135 1.01287 -1.11302 3.12076 2.98816 0.87608 -1.18534 -1.02766 -3.13974 1.08202 2.69826 -1.49210 0.58778 -0.14692 1.94591 -2.25740 -2.74654 0.39731 0.09096 -3.04837 0.04283 -3.11338 -0.01258 3.11058 1.17812 -0.94744 -2.94901 -1.09595 3.06169 1.06011 -3.11205 1.04558 -0.95599 -1.14606 0.97437 3.05210 1.07771 -3.08505 -1.00732 3.09102 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0.00056 0.00055 0.00063 0.00084 0.00072 0.00046 0.00067 0.00055 -0.00042 -0.00039 -0.00034 -0.00016 -0.00013 -0.00008 0.00017 0.00012 0.00012 0.00000 -0.00004 -0.00004 0.00086 0.00097 0.00104 0.00039 0.00050 0.00057 -0.00066 -0.00043 -0.00018 0.00005 -0.00024 -0.00018 0.00004 0.00020 0.00022 0.00010 0.00014 0.00012 -0.00001 0.00003 0.00007 -0.00005 -0.00001 -0.00015 -0.00017 -0.00016 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00013 0.00010 0.00011 0.00009 0.00006 0.00006 0.00008 0.00004 0.00005 0.00016 0.00016 0.00021 0.00019 0.00019 0.00024 0.00021 0.00021 0.00026 -0.00001 0.00003 0.00004 0.00004 0.00007 0.00008 0.00004 0.00007 0.00009 -0.00010 -0.00015 -0.00014 -0.00005 -0.00010 -0.00009 -0.00012 -0.00017 -0.00015 -0.00014 -0.00018 -0.00012 -0.00002 -0.00005 0.00001 -0.00009 -0.00012 -0.00006 -0.00061 -0.00063 -0.00071 -0.00060 -0.00062 -0.00070 -0.00076 -0.00078 -0.00087 0.00067 0.00061 0.00046 0.00039 -0.00087 -0.00086 -0.00064 -0.00063 -0.00001 -0.00007 0.00005 -0.00001 0.00016 0.00017 0.00010 0.00011 0.00041 0.00024 0.00040 0.00023 -0.00018 -0.00035 -0.00017 -0.00035 -0.00012 -0.00006 -0.00006 -0.00001 -0.00028 -0.00023 -0.00012 -0.00007 -0.00012 -0.00012 -0.00013 -0.00013 0.00000 -0.00008 0.00017 0.00009 0.00004 0.00002 -0.00002 -0.00004 -0.00007 -0.00006 -0.00012 -0.00012 0.00005 0.00007 0.00005 0.00007 0.00013 0.00012 0.00021 0.00020 3.45395 2.66389 2.76813 2.85892 2.81957 2.81434 2.79226 2.61774 1.93357 2.59568 2.58094 2.93568 2.92953 2.09716 2.91338 2.12087 2.09011 2.91644 2.08690 2.11743 2.91939 2.09016 2.09320 2.91905 2.09285 2.09163 2.09006 2.09826 2.93051 2.09324 2.09705 2.91822 2.08989 2.09084 2.08624 2.08784 2.08949 2.09749 2.09167 2.74944 2.72656 2.74615 2.70477 2.76985 2.72362 2.71268 2.72662 2.64359 2.07127 2.63230 2.05954 2.62939 2.06751 2.61168 2.06438 2.70982 2.69930 2.06619 2.06722 2.07902 2.09248 2.09234 2.05630 1.95548 2.03930 1.93290 2.26117 1.96614 2.02122 2.04151 1.92125 2.01734 1.85009 1.95986 1.84899 1.85364 1.95378 1.93479 1.88957 1.90049 1.91093 1.87243 1.93706 1.90890 1.94729 1.91248 1.89007 1.86651 1.93733 1.91299 1.90170 1.90301 1.93229 1.87545 1.93459 1.90282 1.90878 1.93173 1.90805 1.87687 1.91765 1.92506 1.91460 1.92487 1.90934 1.87175 2.00746 1.86102 1.90842 1.91390 1.90940 1.85740 1.96485 1.92541 1.92185 1.89727 1.88391 1.86747 1.96446 1.94574 1.90882 1.88432 1.87690 1.88049 1.90011 1.94436 1.91165 1.89798 1.92839 1.88149 2.05365 2.17362 2.05591 2.06577 2.14939 2.06787 2.05922 2.17615 2.04712 2.16824 2.04386 2.07100 2.17281 2.02749 2.08274 2.11412 2.14591 2.02316 2.13554 2.10058 2.04652 2.12856 2.03436 2.12027 2.09422 2.04547 2.14333 2.01891 2.15809 2.10616 2.07398 2.11119 2.09798 2.07857 2.09282 2.11179 2.09285 2.05951 2.13071 1.83263 1.94539 1.94569 1.91280 1.91156 1.91403 3.14100 0.00494 3.13413 -1.07938 1.06578 2.11399 -1.92608 0.12182 -1.91270 0.33041 2.37832 -2.95967 1.19766 -0.85170 1.01271 -1.11315 3.12068 2.98833 0.87621 -1.18522 -1.02766 -3.13978 1.08198 2.69912 -1.49113 0.58882 -0.14653 1.94641 -2.25683 -2.74720 0.39688 0.09079 -3.04832 0.04259 -3.11356 -0.01254 3.11078 1.17834 -0.94734 -2.94887 -1.09583 3.06168 1.06015 -3.11198 1.04553 -0.95600 -1.14621 0.97420 3.05194 1.07772 -3.08506 -1.00732 3.09106 -1.07172 1.00602 -0.96826 1.13492 -3.10054 1.17716 -3.00285 -0.95512 -3.06380 -0.96062 1.08711 1.00744 3.13799 -1.09751 3.11745 -1.03518 1.01250 -1.13562 0.99492 3.04261 0.92797 3.05358 -1.17164 -1.18111 0.94450 3.00247 3.04235 -1.11522 0.94274 -0.95017 -3.07590 1.15262 -3.06374 1.09372 -0.96095 1.15521 -0.97051 -3.02518 -2.64138 1.51909 -0.53827 -0.54459 -2.66731 1.55852 1.48634 -0.63637 -2.69373 1.23476 -0.88669 -2.94843 -2.90979 1.25194 -0.80980 -0.89003 -3.01148 1.20996 3.09003 -0.03230 -0.05388 3.10698 -3.06390 0.11894 0.08018 -3.02016 -0.00920 -3.13602 3.11405 -0.01278 3.13764 -0.00466 0.01533 -3.12697 -0.04963 3.11077 3.05380 -0.06899 -3.13594 0.04228 0.04664 -3.05833 -3.12548 0.01680 0.00239 -3.13851 -3.08193 0.04046 0.04239 -3.11840 3.13967 -0.00727 -0.00126 3.13498 0.00384 -3.12876 3.10988 -0.02272 0.00583 -3.13965 -3.13648 0.00122 3.13446 0.01008 0.01318 -3.11120 3.13229 -0.00537 -0.00350 -3.14116 3.12461 -0.03388 -0.02590 3.09879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.006397 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.289532e-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 R60 R61 R62 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 29 29 29 28 25 29 6 7 8 15 16 50 19 20 12 14 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 13 41 42 15 43 44 45 46 47 48 49 17 18 19 21 20 22 23 24 25 51 26 52 27 53 28 54 27 28 55 56 57 58 59 1.8277 1.4097 1.4648 1.5128 1.492 1.4893 1.4776 1.3853 1.0232 1.3736 1.3658 1.5536 1.5502 1.1098 1.5417 1.1223 1.106 1.5433 1.1043 1.1205 1.5448 1.1061 1.1077 1.5447 1.1075 1.1068 1.106 1.1104 1.5508 1.1077 1.1097 1.5442 1.1059 1.1064 1.104 1.1048 1.1057 1.1099 1.1069 1.4549 1.4428 1.4532 1.4313 1.4657 1.4413 1.4355 1.4429 1.3989 1.0961 1.393 1.0899 1.3914 1.0941 1.382 1.0924 1.434 1.4284 1.0934 1.0939 1.1002 1.1073 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 25 6 6 7 15 15 16 19 3 3 3 12 12 14 3 3 3 9 9 31 3 3 3 10 10 33 7 7 7 11 11 35 8 8 8 11 11 37 9 9 9 10 10 39 6 6 6 13 13 41 12 12 12 15 15 43 6 6 6 45 45 46 4 4 4 13 13 48 4 4 17 16 16 19 16 16 20 5 5 17 5 5 18 17 17 25 18 18 26 19 19 27 20 20 28 2 2 21 22 22 28 23 23 25 1 1 24 2 2 2 57 57 58 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 7 8 8 16 50 50 20 12 14 30 14 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 11 37 38 37 38 38 10 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 13 48 49 48 49 49 17 18 18 19 21 21 20 22 22 17 23 23 18 24 24 25 51 51 26 52 52 27 53 53 28 54 54 21 27 27 28 55 55 25 56 56 24 26 26 57 58 59 58 59 59 117.8158 112.0407 116.8542 110.7467 129.5457 112.6528 115.8091 116.9706 110.0768 115.5871 106.0098 112.2837 105.9413 106.2061 111.942 110.8574 108.2641 108.8909 109.4855 107.2835 110.9844 109.372 111.5732 109.575 108.2946 106.9422 110.997 109.6094 108.9588 109.0365 110.7129 107.4538 110.845 109.026 109.3634 110.6776 109.3256 107.5337 109.8771 110.2945 109.6979 110.2853 109.3977 107.2446 115.0147 106.6264 109.3467 109.6565 109.4054 106.4233 112.5744 110.3197 110.1059 108.7049 107.9451 107.0039 112.5581 111.4837 109.3658 107.9625 107.5373 107.7439 108.8693 111.4052 109.5303 108.7397 110.4967 107.7967 117.669 124.5363 117.7946 118.359 123.1497 118.4823 117.9853 124.6817 117.2932 124.2308 117.1056 118.6584 124.4905 116.1697 119.3315 121.1284 122.9462 115.9254 122.3565 120.3503 117.2614 121.9567 116.5617 121.4816 119.9877 117.1984 122.8041 115.6767 123.6482 120.6743 118.829 120.9628 120.2062 119.0942 119.9095 120.996 119.9094 118.0005 122.083 105.0008 111.4621 111.4787 109.594 109.5269 109.667 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 29 29 25 25 25 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 16 16 16 50 50 50 15 15 50 50 20 20 19 19 3 3 3 14 14 14 30 30 30 3 3 3 12 12 12 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 6 6 6 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 4 4 18 18 4 4 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 5 5 17 17 5 5 18 18 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 2 2 21 21 22 22 55 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 25 25 29 29 29 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 19 19 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 21 27 57 58 59 12 14 30 12 14 30 9 31 32 9 31 32 10 33 34 10 33 34 13 48 49 13 48 49 17 18 17 18 17 23 18 24 13 41 42 13 41 42 13 41 42 45 46 47 45 46 47 45 46 47 11 35 36 11 35 36 11 35 36 11 37 38 11 37 38 11 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 15 43 44 15 43 44 15 43 44 4 48 49 4 48 49 4 48 49 19 21 19 21 20 22 20 22 5 23 5 23 25 51 25 51 5 24 5 24 26 52 26 52 27 53 27 53 28 54 28 54 2 27 2 27 28 55 28 55 25 56 25 56 1 26 1 26 23 56 23 56 1 24 1 180.0048 0.3219 179.5428 -61.8762 61.0332 121.0865 -110.4046 6.9386 -109.6159 18.893 136.2363 -169.5525 68.6432 -48.779 58.033 -63.7712 178.8066 171.209 50.1959 -67.9152 -58.8806 -179.8937 61.9951 154.5987 -85.4908 33.6772 -8.4181 111.4925 -129.3395 -157.365 22.7644 5.2118 -174.6588 2.4542 -178.3834 -0.7206 178.2232 67.5012 -54.2841 -168.9656 -62.7931 175.4217 60.7401 -178.3074 59.9074 -54.7742 -65.6644 55.8271 174.8723 61.7484 -176.7601 -57.715 177.1022 -61.4062 57.6389 -55.4849 65.0202 -177.6538 67.4411 -172.0538 -54.7278 -175.5471 -55.042 62.284 57.7129 179.7843 -62.895 178.6063 -59.3223 57.9984 -65.0784 56.993 174.3137 53.1691 174.9558 -67.1324 -67.6747 54.112 172.0238 174.3117 -63.9017 54.0101 -54.4349 -176.2271 66.0483 -175.5364 62.6714 -55.0532 66.1954 -55.5968 -173.3213 -151.3317 87.0473 -30.8336 -31.2019 -152.8229 89.2963 85.1663 -36.4547 -154.3356 70.7814 -50.7677 -168.8918 -166.6846 71.7663 -46.3577 -50.9513 -172.5004 69.3755 177.0073 -1.8855 -3.1132 177.994 -175.4991 6.8638 4.6304 -173.0067 -0.5264 -179.6767 178.4189 -0.7314 179.7639 -0.2769 0.8725 -179.1683 -2.8671 178.2202 174.9465 -3.9662 -179.6658 2.4425 2.6822 -175.2095 -179.0703 0.9661 0.1405 -179.8231 -176.5658 2.3312 2.4357 -178.6673 179.8972 -0.4097 -0.0647 179.6284 0.2201 -179.2605 178.1734 -1.3072 0.3318 -179.8894 -179.7063 0.0724 179.595 0.5809 0.7622 -178.252 179.4642 -0.312 -0.2035 -179.9798 179.0196 -1.9483 -1.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 381.7292999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 59 H 1S 2S 1 -7.9418 -0.1891 -1.9031 8.1688 -195.7978 -151.8433 -183.7202 2.0017 -3.8603 1.7464 -18.6774 25.2772 -6.5998 2.0017 -3.8603 1.7464 -173.1188 145.8122 -71.8879 -43.9316 40.5771 -55.0139 -18.6807 14.7844 -45.1468 12.3289 -13215.0943 -5416.1107 -1038.4235 983.1808 -948.0549 612.2976 38.6238 -879.9949 42.8739 -3145.8061 -2301.5301 -1223.1104 86.2761 -281.1047 269.6366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7292999999997 AuxInfo=1/0/N:14,29,11,9,10,13,12,26,27,22,23,15,7,8,24,21,6,28,25,18,17,19,20,16,1,4,5,3,2/E:(4,5)(13,14)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2/rA:59ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s7;s8;s9s10;s6;s12;s6;s4s13;s4;s16;s16;s5s17;s5s18;s17;s18;s19;s20;s2s21;s22;s23s25;s1s24s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s4;s21;s22;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175302 0.0839302 0.0626647 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= 337 337 338 338 338 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 28441 NPrTT= 142476 LenC2= 23308 LenP2D= 70002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.43D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 337 337 337 337 337 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1629.89480833011 -1630.07628654931 -0.181478219201 -1630.21357805980 -0.137291510491 -1627.49190352766 2.721674532142 -1630.00434759863 -2.512444070975 -1630.35618714883 -0.351839550196 -1630.38168566933 -0.025498520501 -1630.39474165328 -0.013055983951 -1630.39592959182 -0.001187938541 -1630.39594794519 -0.000018353369 -1630.39595968453 -0.000011739334 -1630.39593703066 0.000022653866 -1630.39596554991 -0.000028519252 -1630.39596104809 0.000004501817 -1630.39596589788 -0.000004849780 -1630.39596611760 -0.000000219728 -1630.39596612088 -0.000000003272 -1630.39596612113 -0.000000000257 -1630.39596612111 0.000000000025 -1630.39596612121 -0.000000000100 -1630.39596612 20 1.624053016212e+03 -9.727267767052e+03 3.516642811108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 402653184 MDV= 402390891 LenX= 402390891 LenY= 402262286 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. -3.12453004e+00 -7.44086114e-02 -7.48729858e-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 58 59 17 8 7 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 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 0.040311446 -0.016707487 0.011073880 -0.004650096 0.000919007 -0.003379873 -0.009297359 0.002032817 -0.000081762 -0.006996146 -0.013384226 -0.005428483 0.004594863 0.012007669 0.005451056 0.006768953 -0.002347817 -0.014706303 0.008537412 0.002955883 -0.003908651 0.009663879 -0.001544593 0.003049004 0.004867681 0.003298374 -0.007280499 0.003492901 -0.000695650 0.005460439 0.000327136 0.006639524 0.002428258 -0.003725917 -0.000631795 -0.015182042 0.000452261 -0.004235062 0.012323256 -0.004086975 -0.000525395 0.001423727 0.003239558 0.000487096 0.002006618 -0.007436240 0.009769234 -0.000140689 -0.006221063 -0.006511580 -0.004575286 -0.000869267 -0.003680018 -0.001517561 0.016657941 0.010012361 0.006193994 0.010020708 0.002609571 0.004099242 0.009388175 -0.019319626 0.004359365 -0.019723030 -0.002090520 -0.006088748 0.017273389 -0.015431438 0.005968499 -0.015001575 0.020960514 0.000606651 -0.001375897 0.003958842 0.000132718 0.014169903 -0.002042300 0.002647982 -0.017627745 0.007327031 -0.006259576 -0.020663350 -0.007467349 -0.009740760 -0.011101045 -0.005142668 -0.004069170 0.003434679 0.000982268 0.011197174 -0.003701500 -0.002991192 0.002414681 -0.000461670 -0.000891316 0.003341895 -0.009701015 0.011147587 0.000232872 -0.003472916 0.000272790 -0.000922055 -0.008385590 -0.002604895 0.002307577 -0.002657831 0.000549544 -0.001171510 -0.001242801 -0.001323456 0.001615551 -0.002462235 -0.001083308 -0.000516775 0.000127741 0.000180007 -0.000100644 -0.002714983 -0.001945996 0.000778268 -0.001326015 0.000322759 0.002311243 -0.000998036 -0.000700857 -0.000662250 0.002586671 0.001018213 0.000268410 0.009722913 -0.007007010 -0.007577384 0.002179761 -0.001541485 0.006043561 -0.005947282 0.003121212 0.000877478 0.000014417 -0.004107247 -0.005040790 -0.009878962 -0.000207689 0.003832171 -0.000791570 0.002033748 -0.005451881 0.003842195 -0.003554627 0.001502987 -0.000669248 0.003763899 -0.002324727 0.005992336 -0.000089775 0.002737143 0.001252659 -0.001060929 0.000062646 -0.000049561 0.001023199 -0.000684588 0.000608601 -0.004030838 -0.001759223 0.000213997 0.004863950 0.000194778 -0.001280964 0.008278825 -0.000383267 0.000150998 0.007605370 0.005670391 0.004624708 0.006756849 -0.003659018 0.040311446 0.007303392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1630.41873180263 -1630.41880918841 -0.000077385776 -1630.41880908451 0.000000103897 -1630.41880941356 -0.000000329046 -1630.41880966065 -0.000000247095 -1630.41880969864 -0.000000037989 -1630.41880970065 -0.000000002015 -1630.41880970077 -0.000000000119 -1630.41880970081 -0.000000000032 -1630.41880970 9 1.623114790433e+03 -9.552136846674e+03 3.429526731438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407456 IEndB= 407456 NGot= 402653184 MDV= 402390891 LenX= 402390891 LenY= 402262286 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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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|59 H 1S|2S 0.74381 1.22406 0.97426 1.01005 1.08567 0.92291 1.78723 1.80060 1.80124 0.22815 0.22721 0.22766 0.73065 0.89936 0.90195 0.62019 0.89900 0.94141 1.13227 0.85939 0.93948 0.90391 1.12455 1.03740 1.29047 0.33606 0.20524 0.46195 1.15950 0.83076 0.83163 0.80026 1.15187 0.91972 0.90704 0.37122 0.11026 0.04435 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0.23589 0.51544 0.23822 0.51308 0.24618 0.51185 0.26477 0.51190 0.26332 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 59 Cl O N 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 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 -0.068581 -0.279799 -0.115191 -0.423981 -0.057101 -0.043365 -0.389730 -0.346314 -0.406325 -0.412933 -0.389477 -0.396486 -0.467878 -0.726276 -0.384179 0.294159 0.292177 0.230121 -0.114872 -0.078378 -0.487077 -0.273883 -0.328540 -0.307287 0.287300 -0.310965 -0.366259 -0.103584 -0.536429 0.205328 0.171706 0.211735 0.200658 0.174165 0.232072 0.188473 0.191122 0.220490 0.211704 0.183456 0.213576 0.199102 0.222207 0.225048 0.225111 0.220087 0.219300 0.208489 0.253222 0.334325 0.220787 0.239492 0.264680 0.288017 0.251543 0.246341 0.240742 0.223379 0.224778 0.00000 -3.26265517e+00 -1.84216314e-05 -3.49498749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2928 0.0000 -0.8883 8.3403 -203.2479 -150.5800 -184.1687 3.3949 -2.3194 3.0614 -23.9157 28.7522 -4.8365 3.3949 -2.3194 3.0614 -282.8674 155.4401 -35.5712 -61.4609 57.8492 -35.0490 -36.3183 14.6913 -14.2471 5.5311 -15838.2123 -5433.0007 -742.4712 1172.4036 -658.5976 672.2083 -19.8398 -606.3559 -91.1989 -3561.6829 -2637.0539 -1207.7293 35.5874 -208.8444 287.8315 0 -1630.4188097 6.202E-9 1.245E-5 -17.7807284,21.3765622,-3.5958338,2.5240417,-1.7244111,2.2761121 C01 [X(C24H30Cl1N3O1)] -3.2626552 -0.0000184 -0.3494987 @ 0.000012587 -0.000004601 0.000000372 0.000003186 0.000005003 -0.000032271 0.000020471 0.000022813 0.000003306 -0.000031730 0.000020322 -0.000027171 -0.000005033 0.000016015 -0.000002881 0.000012993 -0.000073797 0.000023315 -0.000001016 0.000008853 -0.000028402 -0.000021958 -0.000013448 0.000014695 -0.000013810 0.000007795 -0.000002514 0.000008637 -0.000008863 -0.000017163 -0.000011129 0.000012542 0.000004484 -0.000027283 0.000039687 0.000020449 -0.000032519 0.000012699 -0.000013709 0.000002507 0.000004703 0.000000247 0.000018551 -0.000022432 0.000020551 0.000008211 -0.000000036 0.000018613 0.000003232 -0.000006137 0.000005153 0.000002917 -0.000005442 -0.000003563 0.000014160 0.000011882 0.000000674 0.000007727 -0.000011576 -0.000012588 -0.000018155 0.000019318 0.000002595 -0.000003979 -0.000018346 -0.000001395 0.000006120 -0.000005120 -0.000001690 -0.000017343 0.000004347 -0.000005046 0.000014827 -0.000005623 0.000000642 -0.000000807 0.000008832 0.000001526 -0.000009394 -0.000002358 -0.000011690 -0.000011694 0.000000675 0.000003088 -0.000009654 -0.000004072 0.000007076 0.000003700 0.000010138 0.000012736 0.000001712 -0.000005375 0.000004790 -0.000004651 -0.000010632 -0.000003206 0.000009424 -0.000003406 0.000004313 0.000014657 0.000004049 -0.000006492 -0.000000322 -0.000007328 -0.000003460 0.000005801 -0.000005288 0.000006042 -0.000001742 -0.000002394 0.000003786 -0.000005239 0.000007875 -0.000003862 -0.000000845 0.000004500 0.000003532 0.000005673 0.000003978 -0.000001644 0.000004935 -0.000007090 -0.000007205 0.000005916 -0.000007040 0.000007585 -0.000006103 -0.000007773 0.000011766 0.000009025 -0.000010699 0.000015538 0.000009654 0.000006431 0.000005159 -0.000013907 0.000004300 0.000007565 -0.000000331 -0.000003617 0.000003066 0.000009822 -0.000004386 -0.000002403 -0.000014438 0.000017032 -0.000003780 0.000017072 -0.000013984 -0.000007627 0.000006862 0.000003011 0.000008112 0.000012177 0.000005806 0.000014315 0.000001220 0.000000879 -0.000007029 0.000002704 0.000001875 -0.000000579 0.000001452 -0.000003026 0.000005971 0.000002908 -0.000001605 -0.000005706 0.000000567 0.000002195 -0.000008502 0.000004582 0.000005943 -0.000006814 -0.000002906 0.000001995 -0.000012670 381.7292999999997 AuxInfo=1/0/N:14,29,11,9,10,13,12,26,27,22,23,15,7,8,24,21,6,28,25,18,17,19,20,16,1,4,5,3,2/E:(4,5)(13,14)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2/rA:59ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s7;s8;s9s10;s6;s12;s6;s4s13;s4;s16;s16;s5s17;s5s18;s17;s18;s19;s20;s2s21;s22;s23s25;s1s24s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s4;s21;s22;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222130 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H30ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7292999999997 0 1 AuxInfo=1/0/N:14,29,11,9,10,13,12,26,27,22,23,15,7,8,24,21,6,28,25,18,17,19,20,16,1,4,5,3,2/E:(4,5)(13,14)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2/rA:59ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s7;s8;s9s10;s6;s12;s6;s4s13;s4;s16;s16;s5s17;s5s18;s17;s18;s19;s20;s2s21;s22;s23s25;s1s24s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s4;s21;s22;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-316.inp" -scrdir="/scratch/" chk=000222130-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 000222130 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 35 16 14 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 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 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 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 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| 0.000381 0.000065 0.077564 0.022468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2869.0764741740 358 828 358 110 110 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 59 59 59 1.00e+00 60 F C24H30ClN3O 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 0 381.7292999999997 AuxInfo=1/0/N:14,29,11,9,10,13,12,26,27,22,23,15,7,8,24,21,6,28,25,18,17,19,20,16,1,4,5,3,2/E:(4,5)(13,14)/CRV:8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2/rA:59ClONNN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s7;s8;s9s10;s6;s12;s6;s4s13;s4;s16;s16;s5s17;s5s18;s17;s18;s19;s20;s2s21;s22;s23s25;s1s24s26;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s4;s21;s22;s23;s24;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175302 0.0839302 0.0626647 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= 28441 NPrTT= 142476 LenC2= 23308 LenP2D= 70002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.43D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 337 337 337 337 337 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1629.93629168132 -1630.10896373352 -0.172672052202 -1630.22007324576 -0.111109512241 -1627.63922199097 2.580851254794 -1630.01338138610 -2.374159395135 -1630.36745246180 -0.354071075702 -1630.40260857229 -0.035156110488 -1630.41650046280 -0.013891890508 -1630.41828254988 -0.001782087078 -1630.41830524709 -0.000022697215 -1630.41832108500 -0.000015837904 -1630.41882671978 -0.000505634782 -1630.41884890549 -0.000022185711 -1630.41884345200 0.000005453488 -1630.41884928875 -0.000005836753 -1630.41884955510 -0.000000266343 -1630.41884955955 -0.000000004448 -1630.41884956013 -0.000000000581 -1630.41884956010 0.000000000029 -1630.41884956017 -0.000000000068 -1630.41884956 20 1.623114158922e+03 -9.552134935317e+03 3.429525452661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408052 IEndB= 408052 NGot= 402653184 MDV= 402390295 LenX= 402390295 LenY= 402261690 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652232 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= 700000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.17D+03 2.42D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 3.53D+02 3.62D+00. 177 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.70D+00 1.61D-01. 177 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.59D-03 5.56D-03. 102 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 2.72D-07 3.68D-05. 12 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 5.08D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 9.95D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 824 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.587 -57.109 369.396 8.765 7.542 169.279 826.696 -92.068 762.106 31.449 31.762 287.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18135.500S Fri Dec 1 07:40:10 2017 -100.69144 -18.79674 -14.02750 -13.99041 -13.97233 -9.96727 -9.96559 -9.95748 -9.95620 -9.94571 -9.93656 -9.93485 -9.93199 -9.92011 -9.92001 -9.91818 -9.91788 -9.91286 -9.91262 -9.91051 -9.90880 -9.90601 -9.90445 -9.90196 -9.90012 -9.89323 -9.88919 -9.88906 -9.88668 -9.17046 -6.99611 -6.98260 -6.98219 -0.97053 -0.87442 -0.84873 -0.83801 -0.79477 -0.76938 -0.75009 -0.73781 -0.72204 -0.69758 -0.69236 -0.67866 -0.67443 -0.67094 -0.66459 -0.63055 -0.62435 -0.59569 -0.58310 -0.56414 -0.55979 -0.55163 -0.54547 -0.53804 -0.51177 -0.50363 -0.48973 -0.48643 -0.47449 -0.44815 -0.44327 -0.44001 -0.43500 -0.42103 -0.41949 -0.41723 -0.41402 -0.40631 -0.40106 -0.39622 -0.39144 -0.39005 -0.38445 -0.38062 -0.37502 -0.37099 -0.36608 -0.36292 -0.36160 -0.35704 -0.34617 -0.34249 -0.33968 -0.33641 -0.33270 -0.32904 -0.31935 -0.31497 -0.31297 -0.30813 -0.30139 -0.29902 -0.29665 -0.28764 -0.28659 -0.27682 -0.27561 -0.27062 -0.26401 -0.25774 -0.25230 -0.22446 -0.21813 -0.20501 -0.19281 -0.16590 -0.16024 -0.08721 -0.04108 -0.03254 -0.00374 0.00196 0.02278 0.03409 0.04768 0.06337 0.06842 0.07456 0.07901 0.08619 0.09435 0.09818 0.09980 0.10283 0.10807 0.11001 0.11265 0.11494 0.12127 0.12525 0.13144 0.13389 0.13928 0.14024 0.14318 0.14493 0.14993 0.15597 0.15982 0.16400 0.16568 0.16791 0.16956 0.17088 0.17367 0.17882 0.18585 0.18827 0.19049 0.19329 0.19800 0.20263 0.20641 0.20861 0.21018 0.21397 0.22093 0.22251 0.22674 0.22869 0.23575 0.24144 0.24360 0.24745 0.24893 0.25717 0.25848 0.26402 0.26809 0.27149 0.27924 0.28393 0.28617 0.28986 0.29546 0.29797 0.29917 0.29982 0.30668 0.31128 0.31881 0.31903 0.32350 0.32474 0.33273 0.33681 0.34036 0.34921 0.35049 0.35774 0.35877 0.36073 0.36321 0.36928 0.37623 0.38459 0.38639 0.38926 0.39045 0.39250 0.40130 0.40458 0.40887 0.41098 0.41500 0.41920 0.42203 0.42525 0.42738 0.43134 0.43471 0.43830 0.44774 0.45120 0.45681 0.45978 0.46821 0.47454 0.47732 0.48468 0.48904 0.49603 0.49963 0.50641 0.51137 0.52146 0.52509 0.52829 0.53131 0.54977 0.55509 0.57271 0.58062 0.58452 0.58858 0.59456 0.60964 0.61851 0.62130 0.64819 0.64996 0.66547 0.67732 0.68591 0.69250 0.70079 0.71971 0.72230 0.72724 0.73702 0.74638 0.76784 0.78782 0.78966 0.80624 0.80916 0.83224 0.84499 0.85571 0.86280 0.86796 0.87693 0.88578 0.88925 0.90246 0.91510 0.93964 0.95220 0.96316 0.97110 0.97476 0.98050 0.98224 1.00199 1.00271 1.01758 1.02084 1.02394 1.02840 1.03495 1.03781 1.05094 1.05596 1.06556 1.08191 1.08469 1.09448 1.10952 1.11985 1.12520 1.12960 1.13236 1.13624 1.14526 1.15470 1.16807 1.17509 1.19088 1.20175 1.20731 1.21585 1.22521 1.23805 1.25187 1.26330 1.28082 1.28731 1.31651 1.32660 1.33260 1.35324 1.38612 1.40694 1.42840 1.44528 1.45968 1.49637 1.49907 1.51755 1.54707 1.59392 1.81315 5.88637 5.92066 5.92318 8.82305 22.25855 22.44453 22.47413 22.50883 22.51363 22.52306 22.55620 22.57031 22.57731 22.58334 22.61653 22.61739 22.64321 22.64629 22.66027 22.67747 22.68759 22.68947 22.69634 22.71284 22.74462 22.76181 22.79034 22.80461 31.53703 31.55775 31.60308 41.56202 217.72535 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 59 Cl O N 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 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 -0.068667 -0.279832 -0.115280 -0.423847 -0.056944 -0.043364 -0.389835 -0.346155 -0.406131 -0.412895 -0.389577 -0.396547 -0.467718 -0.726354 -0.384379 0.293897 0.292132 0.230456 -0.115200 -0.078514 -0.486939 -0.273906 -0.328565 -0.307315 0.287697 -0.311011 -0.366528 -0.103469 -0.536517 0.205343 0.171740 0.211731 0.200646 0.174112 0.232019 0.188451 0.191128 0.220470 0.211696 0.183465 0.213579 0.199147 0.222198 0.225034 0.225123 0.220091 0.219341 0.208519 0.253265 0.334363 0.220771 0.239469 0.264689 0.288034 0.251547 0.246398 0.240789 0.223381 0.224767 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 28 29 Cl O N 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 C -0.068667 -0.279832 -0.115280 -0.089483 -0.056944 0.161979 -0.006365 0.028603 0.014340 -0.001298 0.005584 0.016179 -0.020486 -0.061800 0.077405 0.293897 0.292132 0.230456 -0.115200 -0.078514 -0.266167 -0.034436 -0.063875 -0.019281 0.287697 -0.059464 -0.120130 -0.103469 0.152421 0.00000 -3.22330374e+00 -6.11408798e-01 -5.18167709e-02 4.54586727e+02 -5.71093682e+01 3.69396372e+02 8.76473044e+00 7.54190221e+00 1.69279401e+02 -4.6448 -0.0024 -0.0018 -0.0014 1.5621 7.1867 14.1975 16.9408 33.6776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8704 16.8500 33.6762 37.0540 40.8023 59.3144 71.8355 74.8272 82.6027 101.8713 112.4124 117.3491 147.0479 172.7188 188.8450 209.8140 218.6776 233.3156 244.5221 254.2704 257.4297 263.6124 268.2937 277.9367 286.9004 297.4530 318.0185 331.2076 360.8096 383.4374 396.4916 413.1231 416.1506 423.8182 438.1965 444.9288 457.5416 461.3772 521.3526 533.1895 538.5126 541.9261 568.9115 597.5091 606.2678 624.6196 639.7655 659.8747 666.9821 698.1332 703.1049 727.6252 751.6072 763.3905 766.1496 800.4082 805.9297 823.6840 826.9664 835.6652 847.9243 853.7549 857.8053 889.7784 892.5842 904.6336 915.0878 924.1190 939.2814 952.3390 959.1022 961.1461 965.9615 998.2065 1014.8495 1028.1016 1041.8922 1054.7001 1061.2225 1069.1178 1074.3037 1101.1141 1110.0399 1116.5312 1122.5667 1125.0127 1130.5674 1140.6629 1145.2520 1148.1152 1163.3586 1172.3973 1196.4092 1212.1414 1218.3500 1224.6679 1237.2555 1246.1280 1262.4419 1264.0443 1268.9769 1283.8623 1290.4544 1294.1307 1300.1850 1320.5111 1327.9702 1328.9381 1338.9069 1341.1088 1346.5293 1351.5009 1360.0261 1371.4789 1373.4776 1386.8341 1395.1383 1398.8190 1419.0895 1432.3529 1443.8736 1449.5294 1454.5250 1456.2087 1460.2503 1464.7562 1467.6018 1470.2318 1471.8284 1474.5437 1475.5735 1477.6615 1478.9068 1485.8327 1491.9119 1513.2121 1524.4001 1549.6333 1562.4640 1605.0365 1634.7412 2831.5456 2850.1378 2947.0471 2960.0109 2960.2155 2963.8368 2975.8935 2983.9292 2985.2140 2989.4204 2995.2841 3019.7771 3022.4935 3025.0794 3033.2008 3037.7307 3046.9722 3049.4044 3058.1116 3060.7684 3075.8996 3084.1410 3121.1819 3124.9688 3151.0586 3164.8224 3173.1087 3180.8632 3202.2682 3505.0023 4.0797 4.3802 5.9014 4.7001 4.4179 3.6149 3.3742 3.8139 3.2117 4.1826 3.7365 5.6995 3.8918 4.0748 3.2996 3.5854 1.6377 2.2556 1.8730 1.5256 5.2124 2.5587 2.3557 1.8441 4.4123 2.7097 3.3635 5.1134 1.8597 4.1990 5.2817 3.3391 2.6673 4.1612 5.0900 2.9615 2.6059 2.4211 4.8035 2.5357 2.7246 2.0979 2.4875 3.7255 3.6507 4.0653 5.5136 5.7575 5.3256 2.7186 5.3691 3.0640 6.2910 1.5007 1.6995 2.0110 1.4642 2.9894 1.9187 4.7010 1.6102 1.9349 2.0696 1.5359 2.5212 3.9011 2.1135 2.2195 1.3445 4.0670 1.3688 2.1746 1.3381 1.6298 3.4672 2.0876 2.4123 2.0719 2.0037 2.2467 2.0005 1.9340 1.2550 2.1861 2.1096 2.0525 2.0301 2.1980 1.5806 1.2392 2.0986 1.5889 1.4260 1.6227 2.4303 2.0272 1.3786 2.7687 1.2661 1.4718 1.1865 1.4040 1.9996 1.4664 1.4249 2.1375 1.3305 1.2531 1.3776 1.4679 1.3920 1.4812 1.3439 1.4065 4.6184 1.2245 1.2886 6.5843 3.4448 1.3248 2.3959 1.9767 1.0917 1.3007 1.1014 1.0797 1.0551 1.0998 1.0953 1.1078 1.2089 1.3017 1.4096 1.0644 1.1263 4.4233 6.7509 8.3010 2.2266 5.4084 6.3004 1.0705 1.0700 1.0632 1.0724 1.0330 1.0636 1.0696 1.0399 1.0602 1.0627 1.0636 1.0979 1.0878 1.0967 1.0921 1.0924 1.1028 1.1043 1.1022 1.1022 1.0991 1.0997 1.0995 1.0904 1.0868 1.0899 1.0972 1.0930 1.0926 1.0751 0.0005 0.0007 0.0039 0.0038 0.0043 0.0075 0.0103 0.0126 0.0129 0.0256 0.0278 0.0462 0.0496 0.0716 0.0693 0.0930 0.0461 0.0723 0.0660 0.0581 0.2035 0.1048 0.0999 0.0839 0.2140 0.1413 0.2004 0.3305 0.1426 0.3637 0.4892 0.3358 0.2722 0.4404 0.5758 0.3454 0.3214 0.3037 0.7693 0.4247 0.4655 0.3630 0.4744 0.7837 0.7906 0.9345 1.3296 1.4771 1.3959 0.7807 1.5638 0.9558 2.0939 0.5153 0.5878 0.7591 0.5603 1.1949 0.7731 1.9342 0.6821 0.8310 0.8973 0.7164 1.1835 1.8810 1.0427 1.1168 0.6989 2.1732 0.7419 1.1836 0.7356 0.9568 2.1040 1.3001 1.5428 1.3579 1.3295 1.5130 1.3603 1.3815 0.9111 1.6057 1.5663 1.5305 1.5289 1.6850 1.2214 0.9624 1.6734 1.2867 1.2026 1.4047 2.1255 1.7914 1.2434 2.5331 1.1889 1.3856 1.1257 1.3635 1.9619 1.4470 1.4192 2.1961 1.3824 1.3039 1.4550 1.5555 1.4871 1.5940 1.4646 1.5587 5.1332 1.3875 1.4777 7.5907 4.0873 1.6014 2.9429 2.4471 1.3609 1.6251 1.3837 1.3649 1.3389 1.4006 1.3980 1.4192 1.5509 1.6746 1.8165 1.3845 1.4770 5.9676 9.2430 11.7447 3.2027 8.2089 9.9202 5.0568 5.1213 5.4404 5.5360 5.3331 5.5046 5.5809 5.4551 5.5665 5.5954 5.6224 5.8990 5.8549 5.9130 5.9201 5.9390 6.0323 6.0499 6.0731 6.0839 6.1267 6.1630 6.3105 6.2738 6.3580 6.4316 6.5090 6.5159 6.6014 7.7816 0.1429 0.2477 0.2114 0.3694 0.0186 0.4624 1.0623 4.1671 2.0790 1.4656 0.1714 0.1963 1.6642 2.0966 1.3900 0.6089 0.0841 0.8244 1.9161 0.6705 3.7609 1.4049 2.6019 3.6720 0.0994 0.9719 1.8660 2.3147 0.3768 6.2807 2.4135 6.1830 2.8194 4.2621 3.9785 0.3001 7.7567 10.9723 1.2836 10.4100 13.5999 5.4421 40.5542 8.2985 9.4394 2.7625 3.9219 5.5261 2.2136 7.2689 4.3838 0.2212 32.3391 6.9943 22.3924 27.9109 0.0984 1.4398 37.5107 16.2327 7.6533 20.6646 6.4185 25.1094 3.8114 77.1544 12.9028 2.4586 2.7389 19.8221 4.4202 3.7789 0.8798 13.0965 78.7282 4.2513 7.0273 6.6863 25.7805 6.7159 24.3932 8.6296 0.1317 11.4202 4.6820 15.9633 2.2657 24.6965 37.1281 2.9112 20.4638 51.8847 47.2376 79.4592 112.1042 18.4512 7.1145 8.3182 2.3781 5.7394 6.3738 1.9032 12.4887 5.4139 23.5424 14.2999 5.4626 4.8277 2.3585 1.8449 20.4178 3.5127 8.1822 1.4387 31.5977 21.0641 1.9370 45.2272 24.5029 26.5447 71.9075 99.5388 5.5927 61.5145 10.8806 3.3674 8.1764 15.4163 11.2855 55.9681 1.0345 27.5287 9.4269 2.9501 40.9703 171.5659 141.9615 169.7522 126.9718 59.0602 143.8642 103.2298 155.8004 47.5184 13.6962 99.5090 50.3760 49.8300 24.7987 33.1598 26.9945 12.0762 23.3167 52.4899 38.5182 70.3389 14.9422 29.7947 41.2767 98.9800 58.3833 40.1387 48.4442 26.9568 3.3799 3.9263 0.7220 16.7261 0.6478 11.6985 118.1157 17 8 7 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 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 0.00 0.01 0.07 0.00 -0.01 -0.11 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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