Gaussian 09 GINC-KIMIK2019 CBGUSER 000225072 EM64L-G09RevD.01 10-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 292.2074999999998 0 1 AuxInfo=1/0/N:19,22,23,13,11,12,14,8,9,10,15,7,16,17,18,20,21,4,3,5,6,1,2/E:(5,6)(8,9)/CRV:13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:49O1O1NN2NNCCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s14;s3s4s15;s3;s4s5s17;s3;s1s6s17;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1949.inp" -scrdir="/scratch/" chk=000225072.chk nprocshared=4 mem=7GB #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 000225072 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 19 19 19 22 22 22 23 23 23 20 21 16 17 19 16 18 18 21 22 20 21 23 8 9 10 24 11 25 26 12 27 28 14 29 30 13 31 32 13 33 34 35 36 15 37 38 16 39 40 18 20 41 42 43 44 45 46 47 48 49 1.2173 1.2167 1.3919 1.4075 1.4641 1.381 1.387 1.3934 1.4288 1.4829 1.4381 1.4287 1.4893 1.5425 1.5435 1.5429 1.1176 1.5349 1.1052 1.1061 1.5349 1.1061 1.1054 1.5328 1.1062 1.1082 1.535 1.107 1.1058 1.535 1.1059 1.107 1.1056 1.1068 1.5373 1.1072 1.11 1.4877 1.1097 1.1164 1.4231 1.4418 1.1045 1.1157 1.1048 1.1068 1.1047 1.1047 1.1064 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 16 18 18 21 20 20 21 8 8 8 9 9 10 7 7 7 11 11 25 7 7 7 12 12 27 7 7 7 14 14 29 8 8 8 13 13 31 9 9 9 13 13 33 11 11 11 12 12 35 10 10 10 15 15 37 14 14 14 16 16 39 3 3 4 3 3 18 4 4 5 3 3 3 41 41 42 1 1 6 2 2 5 5 5 5 44 44 45 6 6 6 47 47 48 3 3 3 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 19 19 18 21 22 22 21 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 4 15 15 18 20 20 5 17 17 41 42 43 42 43 43 6 17 17 5 6 6 44 45 46 45 46 46 47 48 49 48 49 49 107.1125 128.5689 124.3166 105.2631 119.8772 120.2428 119.88 126.2134 118.3817 115.4049 110.0448 111.3658 108.4348 109.9871 108.2024 108.7265 111.0629 110.0524 109.904 109.7872 109.7089 106.2084 111.0468 109.964 110.0883 109.7176 109.7231 106.1837 112.074 109.9027 109.3068 110.3135 109.4352 105.598 111.2827 109.8259 109.8708 109.7455 109.9369 106.0441 111.3542 109.8253 109.7985 109.9342 109.7481 106.0415 111.1302 109.9893 109.7503 109.9826 109.744 106.1205 111.1552 110.1487 110.0347 110.2881 109.3512 105.7192 111.1864 110.7358 109.6044 110.7362 108.8242 105.5799 111.4066 124.575 124.018 105.5841 130.3944 124.0214 128.8467 110.6336 120.5198 111.0797 110.2931 111.0375 107.848 108.9028 107.5563 120.2444 127.7703 111.9852 120.6688 121.9483 117.3829 110.1476 110.1834 110.1766 108.993 109.0037 108.2954 109.9053 110.366 110.3714 108.9472 108.9521 108.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 21 21 22 22 18 18 22 22 18 18 18 21 21 21 21 21 23 23 20 20 23 23 20 20 20 21 21 21 9 9 9 10 10 10 24 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 14 14 39 39 40 40 3 3 20 20 3 3 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 20 4 15 4 15 18 20 18 20 41 42 43 41 42 43 3 15 5 17 4 17 4 17 2 6 2 6 44 45 46 44 45 46 1 17 1 17 2 5 2 5 47 48 49 47 48 49 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 15 37 38 15 37 38 15 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 16 39 40 16 39 40 16 39 40 3 4 3 4 3 4 4 5 4 5 1 6 1 6 -0.0509 179.7449 179.4524 -0.7517 0.0207 -179.8635 -179.5092 0.6066 57.7821 177.3032 -63.5667 -122.7926 -3.2715 115.8585 0.0593 -179.7379 179.9736 -0.0453 179.9892 0.0098 0.0144 -179.965 -179.9856 0.0402 -0.0107 -179.9849 -179.7419 59.9789 -59.4537 0.2833 -119.9959 120.5715 179.8627 -0.0848 -0.1137 179.9387 -179.9725 0.0013 0.0045 179.9784 0.2758 -119.9078 120.4689 -179.7031 60.1133 -59.51 56.8113 178.5972 -64.7756 179.049 -59.165 57.4622 -61.3608 60.4252 177.0524 -56.7122 64.9154 -178.4309 -179.7622 -58.1346 58.5191 61.6031 -176.7693 -60.1156 71.0018 -52.0388 -167.4964 -166.7272 70.2322 -45.2254 -48.4151 -171.4558 73.0866 -56.3834 65.3424 -178.3817 -178.3241 -56.5983 59.6776 65.3174 -172.9568 -56.6809 56.2197 178.2313 -65.5383 -65.5519 56.4597 172.6901 178.1515 -59.8369 56.3935 179.1478 -58.3033 57.8624 -58.0438 64.5051 -179.3292 57.7198 -179.7313 -63.5656 55.179 177.214 -66.3927 -66.5936 55.4414 171.8347 177.139 -60.826 55.5673 -55.1304 -177.1694 66.445 -177.079 60.8821 -55.5036 66.6568 -55.3821 -171.7678 178.8848 55.3274 -60.7572 56.4164 -67.141 176.7744 -59.4304 177.0122 60.9276 -81.723 98.0477 41.8342 -138.3951 157.459 -22.7703 0.0156 179.9985 179.9092 -0.1079 0.0599 -179.9975 -179.8055 0.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14367 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.85D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00268 0.00378 0.00390 0.00471 0.00492 0.00537 0.00574 0.00602 0.00803 0.01000 0.01161 0.01275 0.01327 0.01399 0.01447 0.01487 0.01635 0.01742 0.01796 0.01827 0.01867 0.03446 0.03487 0.03603 0.03681 0.03834 0.03995 0.04102 0.04185 0.04503 0.04580 0.04746 0.04801 0.04809 0.04821 0.04854 0.05423 0.05463 0.05557 0.05939 0.06460 0.07338 0.07395 0.07404 0.07554 0.07614 0.07656 0.08032 0.08096 0.08118 0.08170 0.08200 0.08222 0.08384 0.08624 0.08751 0.09451 0.12035 0.12087 0.12154 0.12411 0.12900 0.14350 0.15361 0.15917 0.15991 0.16000 0.16000 0.16001 0.16033 0.16075 0.16078 0.16241 0.17694 0.20260 0.20916 0.22055 0.22355 0.22851 0.24472 0.24908 0.24995 0.24997 0.25000 0.25000 0.25001 0.25294 0.25774 0.27033 0.27293 0.27675 0.27743 0.28640 0.28724 0.28876 0.28977 0.29151 0.30628 0.31850 0.31953 0.32233 0.32585 0.32614 0.32811 0.32887 0.32918 0.32936 0.32949 0.32965 0.32974 0.33014 0.33020 0.33043 0.33044 0.33061 0.33098 0.33155 0.33168 0.33173 0.33181 0.33233 0.33265 0.33279 0.33651 0.33773 0.33991 0.35020 0.36086 0.36576 0.37438 0.38936 0.40640 0.40935 0.42180 0.44945 0.45769 0.47881 0.48653 0.74613 0.97222 RFO step: Lambda=-2.47040337D-07. 1 2 3 0.00207119 0.00000269 0.00000000 0.00000197 0.00000007 0.00000007 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 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 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2.69478 2.79881 2.93285 2.93282 2.92953 2.10442 2.92531 2.09274 2.10082 2.92341 2.10017 2.09494 2.91950 2.10030 2.09848 2.92283 2.09772 2.09289 2.92348 2.09291 2.09768 2.09266 2.09788 2.94223 2.09274 2.09266 2.83208 2.09318 2.08661 2.65347 2.71784 2.08467 2.08068 2.08671 2.07794 2.08409 2.08414 2.07814 2.08278 2.08306 1.86504 2.22581 2.19204 1.82369 2.09066 2.10236 2.09016 2.21832 2.05457 2.01030 1.91852 1.96575 1.88130 1.93248 1.87826 1.88440 1.95769 1.92805 1.89411 1.91079 1.90602 1.86465 1.95916 1.89869 1.91459 1.90524 1.92140 1.86204 1.99861 1.90256 1.89697 1.91103 1.89413 1.85513 1.94560 1.90442 1.91985 1.90404 1.92513 1.86275 1.94332 1.92114 1.90565 1.92481 1.90379 1.86322 1.93706 1.92470 1.90592 1.92459 1.90571 1.86425 1.95453 1.92391 1.91631 1.91029 1.89462 1.86162 1.97267 1.90754 1.90361 1.92564 1.87754 1.87398 1.95105 2.16137 2.17018 1.83483 2.29355 2.15479 2.20697 1.95017 2.12604 1.92858 1.88426 1.93031 1.91148 1.90518 1.90374 2.12610 2.21415 1.94293 2.13470 2.11487 2.03362 1.87779 1.92064 1.92095 1.92488 1.92487 1.89489 1.87271 1.92068 1.92120 1.93109 1.92988 1.88859 0.00073 3.10693 3.11744 -0.05955 -0.00164 -3.13891 -3.11896 0.02695 0.99675 3.08675 -1.11485 -2.17412 -0.08413 1.99746 0.00052 -3.10547 -3.14072 -0.00162 3.14152 0.00265 0.00004 -3.13883 3.14056 -0.00021 -0.00115 3.14127 3.13879 1.04109 -1.04653 -0.00269 -2.10039 2.09517 3.13842 -0.00031 -0.00112 -3.13986 3.14147 -0.00094 -0.00213 3.13865 -0.00947 -2.11163 2.09152 3.13393 1.03177 -1.04826 0.95388 3.09090 -1.15346 3.11769 -1.02847 1.01036 -1.08860 1.04843 3.08726 -0.95659 1.15381 -3.09859 -3.13963 -1.02923 1.00155 1.08778 -3.08501 -1.05422 1.14832 -0.99885 -3.01385 -2.97878 1.15723 -0.85777 -0.92677 -3.07394 1.19424 -0.96822 1.13587 -3.10941 -3.11501 -1.01091 1.02699 1.13221 -3.04688 -1.00897 0.97120 3.11132 -1.13194 -1.13542 1.00470 3.04463 3.10935 -1.03371 1.00622 3.08302 -1.06894 0.97699 -1.05757 1.07366 3.11959 0.96045 3.09168 -1.14558 0.95765 3.09569 -1.14410 -1.14666 0.99137 3.03477 3.09581 -1.04935 0.99405 -0.95822 -3.09632 1.14366 -3.09622 1.04887 -0.99434 1.14601 -0.99209 -3.03530 -3.12144 1.01006 -1.03390 1.02276 -1.12892 3.11030 -1.00287 3.12863 1.08467 -1.49598 1.60581 0.64566 -2.53573 2.68473 -0.49666 0.00206 3.14130 3.13977 -0.00418 0.00087 3.13942 -3.13573 0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000020 0.009928 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.378583e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 19 19 19 22 22 22 23 23 23 20 21 16 17 19 16 18 18 21 22 20 21 23 8 9 10 24 11 25 26 12 27 28 14 29 30 13 31 32 13 33 34 35 36 15 37 38 16 39 40 18 20 41 42 43 44 45 46 47 48 49 1.2738 1.2644 1.3924 1.4063 1.4742 1.3678 1.3855 1.3874 1.4145 1.4754 1.4396 1.426 1.4811 1.552 1.5519 1.5502 1.1136 1.548 1.1074 1.1117 1.547 1.1113 1.1086 1.545 1.1114 1.1105 1.5466 1.1101 1.1075 1.547 1.1075 1.11 1.1074 1.1101 1.557 1.1074 1.1074 1.4986 1.1077 1.1042 1.4042 1.4384 1.1032 1.1011 1.1042 1.0996 1.1029 1.1029 1.0997 1.1022 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 17 16 18 18 21 20 20 21 8 8 8 9 9 10 7 7 7 11 11 25 7 7 7 12 12 27 7 7 7 14 14 29 8 8 8 13 13 31 9 9 9 13 13 33 11 11 11 12 12 35 10 10 10 15 15 37 14 14 14 16 16 39 3 3 4 3 3 18 4 4 5 3 3 3 41 41 42 1 1 6 2 2 5 5 5 5 44 44 45 6 6 6 47 47 48 3 3 3 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 19 19 18 21 22 22 21 23 23 9 10 24 10 24 24 11 25 26 25 26 26 12 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 4 15 15 18 20 20 5 17 17 41 42 43 42 43 43 6 17 17 5 6 6 44 45 46 45 46 46 47 48 49 48 49 49 106.8651 127.5378 125.5801 104.491 119.7979 120.4414 119.7607 127.0875 117.7353 115.1772 109.9189 112.6347 107.7887 110.7317 107.6094 107.9668 112.1592 110.469 108.529 109.4837 109.2121 106.8321 112.2402 108.7997 109.7034 109.1668 110.0852 106.6789 114.5092 109.0192 108.6871 109.4968 108.5164 106.2904 111.4795 109.1162 110.0023 109.1022 110.297 106.7149 111.3463 110.0785 109.1877 110.2795 109.081 106.7468 110.9895 110.2748 109.2086 110.2681 109.1932 106.8031 111.9861 110.2338 109.7882 109.454 108.5558 106.6658 113.0182 109.2958 109.0679 110.3444 107.5791 107.3595 111.7824 123.8395 124.344 105.1276 131.4208 123.4514 126.4734 111.7338 121.7927 110.5073 107.9551 110.593 109.5013 109.1634 109.093 121.8241 126.8297 111.3462 122.3027 121.1732 116.524 107.5948 110.0417 110.0543 110.2844 110.2882 108.5765 107.2967 110.0471 110.0682 110.6399 110.5846 108.211 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 17 17 19 19 16 16 19 19 16 16 16 17 17 17 18 18 16 16 21 21 22 22 18 18 22 22 18 18 18 21 21 21 21 21 23 23 20 20 23 23 20 20 20 21 21 21 9 9 9 10 10 10 24 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 37 37 37 38 38 38 14 14 39 39 40 40 3 3 20 20 3 3 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 16 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 20 4 15 4 15 18 20 18 20 41 42 43 41 42 43 3 15 5 17 4 17 4 17 2 6 2 6 44 45 46 44 45 46 1 17 1 17 2 5 2 5 47 48 49 47 48 49 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 15 37 38 15 37 38 15 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 16 39 40 16 39 40 16 39 40 3 4 3 4 3 4 4 5 4 5 1 6 1 0.0371 177.9926 178.5926 -3.4518 -0.0697 -179.8668 -178.6614 1.5415 57.3913 177.1183 -63.6017 -124.3084 -4.5814 114.6986 0.0127 -177.9306 -179.931 -0.0594 179.9913 0.1316 -0.0006 -179.8603 179.955 -0.0063 -0.053 179.9857 179.876 59.6891 -59.9252 -0.1159 -120.3028 120.0829 179.8821 -0.034 -0.0128 -179.9288 179.9977 -0.0406 -0.1052 179.8566 -0.4529 -120.8926 119.9321 179.6398 59.2001 -59.9752 54.6775 177.1183 -66.0684 178.6667 -58.8926 57.9207 -62.3358 60.105 176.9183 -54.8375 66.0865 -177.5574 -179.9261 -59.0021 57.3541 62.2877 -176.7883 -60.4321 65.8597 -57.1747 -172.6299 -170.6015 66.3641 -49.0911 -53.034 -176.0684 68.4765 -55.4748 65.095 -178.1547 -178.4731 -57.9033 58.847 64.8755 -174.5547 -57.8044 55.6556 178.2753 -64.8504 -65.0566 57.563 174.4373 178.1595 -59.2208 57.6534 176.6128 -61.2728 55.9499 -60.6107 61.5038 178.7264 55.0088 177.1232 -65.6542 54.8529 177.3506 -65.5811 -65.7252 56.7726 173.8408 177.3636 -60.1386 56.9296 -54.8903 -177.3919 65.5528 -177.3943 60.1041 -56.9511 65.6786 -56.8231 -173.8783 -178.8145 57.8895 -59.2073 58.6266 -64.6695 178.2337 -57.4389 179.265 62.1682 -85.5955 92.1051 37.1187 -145.1807 153.9445 -28.3549 0.0819 179.9604 179.8995 -0.2219 0.0167 179.9276 -179.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.090998 1.113602 2.169074 2.166633 2.169852 2.810533 2.808173 3.376636 2.780600 4.216758 5.210356 7.027175 6.819147 6.347890 8.257554 8.980529 8.040526 10.428905 0.000000 7.494161 9.740990 5.290543 5.909541 7.783336 8.345641 2.199380 1.107440 3.510036 2.832044 2.183160 3.987298 3.511984 2.853526 4.293397 5.014183 6.333196 6.620898 5.087931 7.294834 8.618823 8.395884 9.509424 2.510034 0.000000 8.447040 11.049123 6.108069 6.878424 8.984654 9.529107 2.177405 1.111663 2.813654 2.795661 2.182779 3.387868 2.835718 3.533992 4.750908 5.805135 7.348795 7.712958 5.645824 8.352385 9.867176 9.610999 10.712008 3.083779 1.781906 0.000000 10.189698 12.189103 7.381131 7.547390 9.927029 10.959038 2.180641 2.817682 1.111333 2.771935 3.386967 2.181091 2.833355 4.263344 5.249419 6.647171 8.650655 8.691358 7.199774 9.880936 11.044106 10.249016 12.292769 3.084170 3.832026 2.633472 0.000000 10.469508 11.762098 7.493687 7.114836 9.473397 10.853275 2.190357 3.505133 1.108610 2.771596 3.986082 2.190921 3.516160 4.171299 5.145055 6.499858 8.619343 8.372608 7.660858 9.951420 10.708036 9.545743 12.257507 2.498397 4.358121 3.823062 1.780810 0.000000 7.749030 9.915642 4.878474 5.282913 7.664317 8.556345 2.182032 2.796917 2.836926 1.111396 4.231536 4.258605 4.605008 2.183659 2.818069 4.216255 6.200276 6.351798 4.710827 7.433314 8.722492 8.163383 9.890033 3.088047 3.139357 2.550482 2.600329 3.187287 0.000000 8.306864 9.594967 5.227263 4.828338 7.267655 8.629265 2.177018 3.523336 2.691176 1.110478 4.741963 4.158717 4.997026 2.170223 2.757299 4.156567 6.353056 6.105781 5.543795 7.727609 8.501032 7.449312 10.057868 2.543880 3.865307 3.766132 2.974708 2.444414 1.777850 0.000000 9.770305 11.465316 7.575748 7.740595 9.551801 10.366672 2.851465 2.180348 3.392263 4.285155 1.110066 2.830594 2.178995 4.747358 6.298713 7.095895 8.493193 8.546326 7.542962 9.475676 10.457760 9.905025 11.525848 2.635384 2.495750 3.095211 4.071944 4.223637 4.800886 4.975637 0.000000 9.698690 12.085602 7.750513 8.402293 10.217511 10.684481 3.528540 2.189908 3.982316 4.764739 1.107534 3.512517 2.192509 5.259828 6.714541 7.525125 8.777105 9.101254 7.375652 9.631642 11.002274 10.788016 11.752020 3.819545 2.514231 2.505392 4.212142 5.033661 4.896872 5.652377 1.779347 0.000000 12.153912 13.775182 9.402668 9.299077 11.565821 12.748375 3.529299 3.985435 2.190026 4.738193 3.512303 1.107530 2.192622 6.085087 7.298654 8.596485 10.555185 10.454108 9.347195 11.780887 12.714098 11.713996 14.076995 3.816807 5.035220 4.213631 2.503252 2.526697 4.937326 4.804175 3.841200 4.358048 0.000000 11.321428 12.573397 8.640999 8.341835 10.446901 11.702771 2.851078 3.393273 2.180407 4.266188 2.829958 1.110045 2.179042 5.314082 6.682427 7.802238 9.648287 9.442635 8.774775 10.855773 11.580770 10.526321 13.017763 2.631967 4.223132 4.071629 3.094356 2.504169 4.825211 4.397379 2.658761 3.840909 1.779694 0.000000 11.842598 13.800367 9.517193 9.756823 11.780131 12.620002 4.017107 3.518439 3.516329 5.502390 2.192125 2.192379 1.107399 6.477872 7.925777 8.990233 10.595052 10.688037 9.301436 11.626859 12.746864 12.107978 13.805392 4.197632 4.351847 3.847083 3.844355 4.358417 5.707441 6.014619 2.499202 2.537866 2.537627 2.499434 0.000000 11.083400 13.444013 8.701692 9.186567 11.347480 12.072734 3.426572 2.840654 2.837433 4.643696 2.180434 2.180573 1.110144 5.770964 7.063920 8.242159 9.913234 10.136087 8.309032 10.954696 12.308326 11.798139 13.270837 4.065870 3.841408 2.667000 2.663553 3.844366 4.530526 5.230819 3.092282 2.502304 2.502285 3.092236 1.780318 0.000000 5.796645 7.925052 3.169866 3.814823 5.837433 6.508015 2.875903 2.874649 4.337224 2.190173 4.298283 5.390043 5.387315 1.107425 2.190665 2.793245 4.306372 4.570292 3.231367 5.437180 6.742516 6.527221 7.787774 3.139546 2.240897 3.148784 4.568312 4.796944 2.534484 3.094417 4.499787 4.741073 6.368996 5.592230 6.350624 5.620281 0.000000 6.564110 7.564002 3.738419 3.220728 5.356940 6.648577 2.828120 3.535938 4.205800 2.184422 4.740967 5.260047 5.669615 1.107377 2.178932 2.769967 4.575702 4.278209 4.399768 5.878506 6.500167 5.657301 8.041003 2.547657 3.129733 4.159027 4.764062 4.310160 3.100641 2.540545 4.617463 5.459178 6.219466 5.169955 6.567050 6.150033 1.776535 0.000000 5.726158 7.840386 2.751600 3.366132 5.636722 6.423042 4.268324 4.763033 5.259872 2.794663 6.303548 6.687691 7.008638 2.188801 1.107678 2.151053 4.060603 4.285025 2.842317 5.317084 6.625059 6.307031 7.767301 4.758656 4.524773 4.630382 5.160985 5.371863 2.584408 3.066013 6.679122 6.834085 7.432620 7.057426 8.085735 7.005577 2.549829 3.093110 0.000000 6.486486 7.452673 3.381080 2.659082 5.116782 6.545006 4.235481 5.182642 5.159569 2.800231 6.603792 6.584720 7.225029 2.183267 1.104199 2.112974 4.328941 3.953504 4.118569 5.750091 6.356588 5.381702 8.000244 4.382187 5.011739 5.368779 5.349018 4.953852 3.160744 2.526922 6.744277 7.339259 7.310453 6.724176 8.251533 7.439021 3.096141 2.514260 1.782153 0.000000 3.912339 7.323397 2.128336 4.128625 5.574048 5.364897 5.171932 4.817667 6.490147 4.279387 6.198696 7.575833 7.333748 3.237014 3.079116 2.897570 3.299233 4.273813 1.103187 4.001279 6.072634 6.706119 6.427477 5.599901 4.086519 4.648065 6.421375 6.999617 4.078682 5.091199 6.566187 6.302628 8.494561 7.930361 8.292746 7.314313 2.484241 3.959464 2.815878 4.169102 0.000000 2.317421 6.400925 2.094389 4.358576 5.066513 4.193530 6.913713 6.592124 8.248399 5.930608 7.932950 9.358561 9.116906 4.742088 4.184889 3.422328 2.635121 3.968298 1.101082 2.754241 5.193888 6.416246 5.038934 7.256130 5.794226 6.434327 8.179890 8.691670 5.747190 6.618532 8.236790 7.973654 10.282405 9.671834 10.055846 9.097595 4.119056 5.305514 3.936549 5.157396 1.800113 0.000000 3.823120 7.242174 2.130191 4.134270 5.521605 5.277155 6.211070 6.142611 7.354148 4.989030 7.625262 8.633908 8.578290 4.072834 3.201601 2.936291 3.248338 4.239263 1.104218 3.918931 5.996773 6.665522 6.327544 6.719290 5.595307 5.838752 7.146724 7.692047 4.611391 5.536563 8.059898 7.823217 9.447057 9.058501 9.608802 8.457102 3.731993 4.877663 2.576844 4.070032 1.798909 1.796408 0.000000 6.099715 2.314862 5.597410 4.031477 2.089635 3.934830 9.510944 10.084258 10.785262 8.605367 11.187084 11.823007 12.280047 7.248678 6.558454 5.315944 4.528802 3.367537 7.008882 4.860734 2.516297 1.099584 4.845568 9.041777 9.357914 10.632437 11.325126 10.600775 9.248896 8.537769 10.819207 11.717292 12.740468 11.502313 13.073698 12.818409 7.538272 6.691883 7.367776 6.478190 7.603876 7.153942 7.550382 0.000000 6.141844 3.588810 4.851390 2.940407 2.123266 4.407116 8.499698 9.251591 9.654184 7.434560 10.463636 10.820599 11.411918 6.211249 5.315382 4.257652 4.120210 2.790645 6.299110 4.886848 3.224175 1.102861 5.619812 8.129600 8.663720 9.723116 10.123043 9.372175 8.026883 7.221687 10.201607 11.092170 11.663412 10.582262 12.279415 11.881602 6.694750 5.760932 6.092344 5.035515 6.912171 6.675155 6.646006 1.807269 0.000000 6.141895 3.586158 4.854632 2.943679 2.123440 4.406540 7.862140 8.508022 9.112915 7.065225 9.553339 10.095636 10.598705 5.769116 5.304548 4.261368 4.122795 2.792432 6.310663 4.887631 3.223019 1.102882 5.617512 7.320409 7.840859 9.135807 9.723686 8.917658 7.817595 6.981288 9.143937 10.148867 11.010152 9.732087 11.368919 11.187991 6.145812 5.078834 6.257251 5.189046 6.698536 6.669232 6.905636 1.807328 1.790984 0.000000 2.260009 3.801388 5.051190 6.019469 4.504888 2.090805 10.595490 10.383629 12.073278 9.691683 11.545078 13.089175 12.909380 8.210219 7.556678 6.150596 3.907994 4.698563 5.381839 2.488163 3.362813 5.831551 1.099697 10.562871 9.404830 10.528026 12.256015 12.379585 9.838777 10.199856 11.515308 11.574196 14.106638 13.124785 13.733397 13.121168 7.756857 8.249316 7.753230 8.226441 6.116142 4.577353 6.011026 5.839885 6.451848 6.452008 0.000000 3.573601 2.681225 5.701579 6.066383 4.059289 2.127799 11.336934 11.347695 12.780528 10.334384 12.555863 13.867068 13.866097 8.837693 8.012399 6.533555 4.378248 4.700117 6.365228 3.231959 2.729099 5.114801 1.102164 11.217818 10.416417 11.563644 13.023054 12.941308 10.568367 10.671940 12.456553 12.715034 14.863064 13.830565 14.714673 14.139800 8.590063 8.763733 8.312492 8.473734 7.210753 5.760949 6.884139 4.865404 5.657579 5.929436 1.810685 0.000000 3.563734 2.693356 5.695403 6.064071 4.062234 2.128154 10.859122 10.741241 12.368355 10.063375 11.799816 13.301212 13.196334 8.524909 7.996945 6.528767 4.374129 4.698522 6.365071 3.226368 2.735181 5.120302 1.102284 10.639612 9.734236 11.064108 12.705464 12.608317 10.400227 10.502879 11.599543 11.892420 14.347957 13.184870 13.955790 13.552421 8.160839 8.325392 8.424071 8.558629 6.994742 5.741908 7.122739 4.874877 5.937764 5.657793 1.810178 1.785819 0.000000 0.5915979 0.0847844 0.0803523 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14294 LenP2D= 43940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.92D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1031.01163781278 -1030.74633050001 0.265307312768 -1031.37586362102 -0.629533121014 -1031.48310621325 -0.107242592225 -1031.55000366515 -0.066897451897 -1031.56183344616 -0.011829781015 -1031.56383097999 -0.001997533826 -1031.56395394725 -0.000122967266 -1031.56398314716 -0.000029199909 -1031.56440994050 -0.000426793336 -1031.56440866385 0.000001276645 -1031.56441083476 -0.000002170907 -1031.56441093156 -0.000000096797 -1031.56441102288 -0.000000091326 -1031.56441102945 -0.000000006569 -1031.56441102978 -0.000000000326 -1031.56441102983 -0.000000000054 -1031.56441102981 0.000000000025 -1031.56441103 18 1.026912534253e+03 -6.223600199046e+03 2.254315047975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80353118e+00 1.86552947e-01 5.27249523e-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 8 8 7 7 7 7 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 0.004428908 0.079745899 0.003886035 -0.057420274 -0.025292318 -0.023506230 -0.006263516 -0.003362977 -0.003550337 0.002233831 0.002370233 0.001121992 0.005716504 -0.000702956 0.002173265 -0.001966446 -0.006469174 -0.000898774 -0.000043555 -0.001395024 0.008605983 -0.003639195 -0.000669331 -0.004684385 0.000224651 -0.003851388 -0.003153547 0.001212029 -0.003641350 -0.004928038 0.000223454 0.007477881 -0.003893489 0.007832705 -0.003369966 0.002357017 0.005316053 0.001208623 -0.004198161 0.002440532 -0.000174752 -0.001303217 -0.001867800 -0.005923903 0.007227299 -0.017462285 -0.008186402 -0.000296269 -0.001615982 -0.014980293 -0.001256126 0.001639341 0.020170756 0.000674067 0.001445731 0.013440613 0.000976907 -0.002193780 -0.065702177 -0.002781897 0.049702866 0.019211476 0.020298020 -0.001330114 -0.001413289 -0.000587718 -0.000262724 0.001590627 -0.000101853 0.000878711 0.001784169 0.002504047 -0.000982180 0.000896913 -0.001394976 0.001588185 0.000129570 0.003186159 -0.000217982 0.002808837 0.001528275 -0.001169440 -0.002047910 0.000499839 0.000504318 0.003011455 0.000739184 -0.001019632 -0.001813806 -0.000459096 -0.000466194 -0.002052764 -0.000465802 0.000233332 0.001585724 -0.000673139 0.001678713 -0.000418228 0.000284085 -0.001644076 -0.000365395 -0.001484551 0.001061220 0.000172794 -0.001170600 -0.000560216 0.000800359 0.002149647 -0.000299347 0.000501379 0.001164444 0.000052597 0.000066184 0.002306878 0.000519884 0.001704532 -0.002384222 -0.002506512 0.005878186 -0.004915046 0.000236289 -0.001380616 0.000752419 0.003267399 -0.009802087 0.001470256 0.000928207 -0.001231286 0.000288841 0.003130235 0.006104556 0.001432552 0.000589292 0.001248293 -0.000255706 0.000213362 0.001293887 0.000658816 0.004254121 -0.005749670 0.001563093 0.000870953 -0.001571325 -0.000329748 0.000507830 -0.001634557 0.000823803 0.079745899 0.011862318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.57631481038 -1031.57632752905 -0.000012718668 -1031.57632628272 0.000001246333 -1031.57632766192 -0.000001379206 -1031.57632770190 -0.000000039974 -1031.57632770449 -0.000000002593 -1031.57632770515 -0.000000000660 -1031.57632770520 -0.000000000057 -1031.57632770519 0.000000000015 -1031.57632771 9 1.026535525861e+03 -6.201958472015e+03 2.243624440762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744904 -18.740948 -14.078432 -14.064174 -14.056616 -14.004794 -10.037707 -10.019142 -9.981685 -9.980699 -9.951034 -9.946279 -9.929508 -9.920914 -9.920304 -9.907179 -9.900562 -9.897642 -9.890369 -9.889968 -9.889462 -9.889335 -9.888757 -0.982938 -0.960572 -0.949040 -0.891959 -0.855796 -0.828110 -0.759246 -0.744733 -0.717227 -0.688037 -0.670908 -0.665878 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0.268388 0.275683 0.282817 0.288929 0.292335 0.300791 0.304000 0.308694 0.311577 0.318622 0.327782 0.328776 0.332949 0.338929 0.343057 0.349786 0.356451 0.358953 0.365574 0.367874 0.372471 0.381056 0.384806 0.390641 0.398986 0.404613 0.410889 0.424123 0.425586 0.430790 0.450783 0.452167 0.461822 0.466194 0.473174 0.476303 0.483125 0.484478 0.497404 0.502665 0.509612 0.516291 0.525875 0.533417 0.539651 0.566105 0.573735 0.584875 0.596288 0.621720 0.622643 0.632942 0.661633 0.682472 0.684716 0.705730 0.715813 0.726750 0.755611 0.770835 0.780004 0.791210 0.796204 0.816939 0.823242 0.830503 0.837180 0.853729 0.871684 0.885289 0.891371 0.901034 0.923756 0.934846 0.951726 0.955250 0.959693 0.988038 0.995852 0.999459 1.010301 1.018755 1.032296 1.036015 1.040714 1.053213 1.067304 1.072456 1.087845 1.089242 1.094463 1.112422 1.116989 1.127812 1.147596 1.154209 1.158801 1.165144 1.168659 1.174129 1.187782 1.198018 1.205344 1.221467 1.237953 1.264194 1.278198 1.312159 1.337125 1.385851 1.423770 1.437671 1.445764 1.456194 1.480158 1.532170 1.556211 1.682099 1.714942 22.363292 22.403756 22.451184 22.503149 22.540693 22.556145 22.563440 22.573046 22.597749 22.604568 22.619128 22.663014 22.672382 22.679850 22.689083 22.701312 22.705651 31.474288 31.495897 31.505676 31.568413 41.555047 41.564576 29.117672 29.117545 22.045037 22.044854 22.045715 22.046422 15.958795 15.956178 15.954788 15.952455 15.951282 15.956780 15.957088 15.956131 15.956969 15.957838 15.958937 15.957427 15.957976 15.958222 15.958249 15.957928 15.958467 2.116419 2.012004 2.447606 2.194776 2.193363 2.040986 1.316656 1.513280 1.535891 1.457115 1.596096 1.403008 1.673100 1.675455 1.599232 1.736435 1.709483 1.425585 1.398955 1.544264 1.414581 1.422913 1.089173 1.669065 1.509519 1.107593 1.181207 1.233175 1.052678 1.216899 1.671262 1.196493 1.360320 1.019357 1.056149 1.258498 1.548015 1.173390 1.457202 1.873301 1.210872 1.264813 1.325123 1.354173 1.728532 1.405128 1.190602 1.191865 1.315312 1.251524 1.139338 1.139708 1.125819 1.631976 1.069753 1.422801 1.351371 1.957540 1.800912 2.269654 2.020315 2.444576 1.872804 2.014764 2.220501 2.059076 1.208988 1.775164 1.480964 2.074572 1.457402 1.133005 1.453478 1.117345 1.541748 0.964904 1.278383 1.450221 1.080094 1.158854 0.985322 1.540606 1.219708 1.402271 1.204517 1.247891 1.809981 1.338406 1.310825 1.433481 1.361333 0.905222 1.222184 1.421399 1.162398 1.313561 1.787422 1.215289 1.355749 1.438347 1.332853 1.374236 1.557759 1.487712 1.310849 1.182294 1.291807 1.525443 1.536060 1.444265 1.453196 1.553302 1.319647 1.567133 1.590180 1.574658 1.700853 1.841603 1.750903 1.842474 1.432408 1.919946 1.356358 1.456495 1.683704 1.556095 1.703857 2.361192 1.723835 2.002526 2.087203 1.797926 1.732521 1.742248 1.674215 2.182746 1.747919 1.720015 1.516400 2.066566 1.571554 1.818913 1.691237 1.963411 2.332271 1.973667 2.207241 1.976523 2.456650 2.617403 2.101040 2.393440 2.489146 2.542963 2.531835 2.257880 2.260078 2.321216 2.429800 2.232661 2.461369 3.033088 2.350481 2.013547 1.866906 2.327196 2.081266 2.220412 2.038545 2.444243 2.083020 2.039271 2.184535 1.739662 2.331102 2.109510 2.069729 2.564255 2.626500 2.615637 2.603037 2.546563 2.858931 3.031762 2.958950 2.809673 2.991283 3.053308 2.876333 2.711526 2.931066 3.016546 2.997232 3.016529 2.761258 2.825011 2.878490 3.074832 2.737683 2.810043 2.769415 2.768583 2.924364 2.567441 2.638688 2.576115 2.792028 2.745771 2.654194 2.612789 2.722455 2.696390 2.725442 2.773615 2.855153 2.740544 2.683690 2.748278 2.702726 2.683585 2.768542 2.924842 2.872028 2.867419 2.817324 2.838869 2.908899 3.177239 3.104278 3.470917 3.862434 4.052803 3.828183 3.439658 5.194492 5.204322 57.404270 57.400844 57.414815 57.414931 57.393777 57.394487 57.398888 57.410036 57.404203 57.410682 57.408603 57.382732 57.365767 57.390813 57.386909 57.382112 57.396114 80.073688 80.071478 80.072472 80.069085 105.844460 105.843029 1.026535525861D+03 PT4549.200S 2017-12-10T13:28:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N N 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 -0.255037 -0.233095 -0.180903 -0.089926 -0.187194 -0.231567 0.053027 -0.454850 -0.466408 -0.449988 -0.411535 -0.410841 -0.389244 -0.405151 -0.513497 0.196589 0.094708 0.090104 -0.661489 0.151724 0.194973 -0.619251 -0.607245 0.195918 0.198593 0.194592 0.197028 0.200852 0.202265 0.204640 0.196497 0.199229 0.199081 0.197151 0.201637 0.191927 0.208780 0.232965 0.217580 0.246662 0.235941 0.302824 0.237638 0.268833 0.245414 0.244923 0.268138 0.248475 0.248513 0.00000 -14.00479 -10.03771 -10.01914 -9.98169 -9.98070 -9.95103 -9.94628 -9.92951 -9.92091 -9.92030 -9.90718 -9.90056 -9.89764 -9.89037 -9.88997 -9.88946 -9.88933 -9.88876 -0.98294 -0.96057 -0.94904 -0.89196 -0.85580 -0.82811 -0.75925 -0.74473 -0.71723 -0.68804 -0.67091 -0.66588 -0.66189 -0.64721 -0.62544 -0.58803 -0.58136 -0.55876 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0.37247 0.38106 0.38481 0.39064 0.39899 0.40461 0.41089 0.42412 0.42559 0.43079 0.45078 0.45217 0.46182 0.46619 0.47317 0.47630 0.48313 0.48448 0.49740 0.50266 0.50961 0.51629 0.52587 0.53342 0.53965 0.56611 0.57374 0.58487 0.59629 0.62172 0.62264 0.63294 0.66163 0.68247 0.68472 0.70573 0.71581 0.72675 0.75561 0.77083 0.78000 0.79121 0.79620 0.81694 0.82324 0.83050 0.83718 0.85373 0.87168 0.88529 0.89137 0.90103 0.92376 0.93485 0.95173 0.95525 0.95969 0.98804 0.99585 0.99946 1.01030 1.01875 1.03230 1.03601 1.04071 1.05321 1.06730 1.07246 1.08784 1.08924 1.09446 1.11242 1.11699 1.12781 1.14760 1.15421 1.15880 1.16514 1.16866 1.17413 1.18778 1.19802 1.20534 1.22147 1.23795 1.26419 1.27820 1.31216 1.33712 1.38585 1.42377 1.43767 1.44576 1.45619 1.48016 1.53217 1.55621 1.68210 1.71494 22.36329 22.40376 22.45118 22.50315 22.54069 22.55615 22.56344 22.57305 22.59775 22.60457 22.61913 22.66301 22.67238 22.67985 22.68908 22.70131 22.70565 31.47429 31.49590 31.50568 31.56841 41.55505 41.56458 1 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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0.50406 0.22787 0.50858 0.24149 0.50864 0.24189 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 O O N N N N 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 -0.290442 -0.269860 -0.188368 -0.082549 -0.165425 -0.219955 0.035965 -0.449773 -0.449801 -0.427215 -0.403437 -0.402816 -0.383791 -0.400555 -0.504590 0.189114 0.134387 0.085095 -0.653599 0.134594 0.196085 -0.616804 -0.602078 0.193199 0.202469 0.185810 0.190176 0.198088 0.195770 0.197788 0.191945 0.198017 0.197671 0.193069 0.200438 0.187993 0.207158 0.227630 0.214960 0.244143 0.236825 0.304130 0.238440 0.270662 0.246273 0.245696 0.268075 0.249931 0.249465 0.00000 1.96992049e+00 8.82142236e-02 6.08053387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0070 0.2242 1.5455 5.2449 -154.6334 -142.8621 -136.7013 0.7888 -2.8303 0.9127 -9.9012 1.8702 8.0310 0.7888 -2.8303 0.9127 63.6499 -39.7792 7.9613 1.8254 29.9336 27.8061 -13.5269 6.6891 1.2890 18.9673 -15935.0037 -1721.4321 -870.9966 -390.7212 -166.4643 144.0967 14.9612 31.7866 7.4509 -2918.8577 -2735.3240 -417.2207 -117.2397 25.8459 -35.3082 0 -1031.5763277 4.369E-9 4.56E-5 -7.3612647,1.3904267,5.9708381,0.586428,-2.1042915,0.678592 C01 [X(C17H26N4O2)] 1.9699205 0.0882142 0.6080534 @ -0.000049748 0.000078060 -0.000026155 -0.000090515 -0.000047562 -0.000039865 0.000026790 0.000067158 -0.000006062 0.000070037 -0.000039663 0.000024515 0.000062676 -0.000090939 0.000013919 -0.000160302 -0.000151855 -0.000079512 -0.000001922 -0.000003756 0.000009054 -0.000024455 0.000004867 -0.000004491 0.000012217 -0.000019374 -0.000001060 -0.000025153 -0.000016564 0.000011578 -0.000013740 0.000046277 -0.000044160 0.000028657 -0.000017895 0.000005482 0.000046603 0.000011625 -0.000019850 0.000012385 0.000005269 -0.000001710 0.000049060 -0.000001854 0.000011447 -0.000033725 -0.000039240 -0.000017130 -0.000129500 -0.000056782 -0.000000420 -0.000126263 0.000115268 -0.000056715 0.000020460 0.000012433 -0.000030165 0.000263941 0.000002159 0.000152436 0.000140345 0.000087289 0.000066856 -0.000016584 0.000022154 -0.000005828 0.000014277 0.000029819 0.000025434 -0.000000164 0.000005292 -0.000010193 0.000002383 -0.000000385 0.000000589 0.000005555 0.000002275 0.000013921 -0.000001136 0.000010669 -0.000004588 -0.000002733 0.000008509 -0.000015399 0.000008843 0.000001634 -0.000002619 -0.000000037 0.000008390 -0.000007891 0.000005251 -0.000006227 0.000014512 -0.000010336 -0.000004397 0.000016443 -0.000014527 0.000006457 0.000000920 -0.000010363 0.000014307 -0.000004979 -0.000012739 0.000003919 0.000002823 -0.000020309 -0.000002332 0.000005155 0.000009589 -0.000003301 -0.000004249 -0.000002543 0.000001001 -0.000004537 -0.000010382 0.000007925 -0.000013890 -0.000009817 -0.000018607 -0.000016216 0.000007271 -0.000024288 0.000030232 -0.000002062 -0.000001182 0.000008216 -0.000018985 0.000008624 0.000014794 -0.000008770 0.000004073 -0.000007696 0.000014408 -0.000005744 -0.000008402 0.000003068 -0.000007244 0.000002833 0.000001270 0.000003331 0.000006123 -0.000001283 -0.000012863 -0.000001224 -0.000006993 0.000003270 -0.000002274 292.2074999999998 AuxInfo=1/0/N:19,22,23,13,11,12,14,8,9,10,15,7,16,17,18,20,21,4,3,5,6,1,2/E:(5,6)(8,9)/CRV:13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:49O1O1NN2NNCCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s14;s3s4s15;s3;s4s5s17;s3;s1s6s17;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225072 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:19,22,23,13,11,12,14,8,9,10,15,7,16,17,18,20,21,4,3,5,6,1,2/E:(5,6)(8,9)/CRV:13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:49O1O1NN2NNCCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s14;s3s4s15;s3;s4s5s17;s3;s1s6s17;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18123.inp" -scrdir="/scratch/" chk=000225072-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225072 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000050 0.055571 0.017306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.731007e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.2222227654 282 656 282 86 86 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:19,22,23,13,11,12,14,8,9,10,15,7,16,17,18,20,21,4,3,5,6,1,2/E:(5,6)(8,9)/CRV:13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:49O1O1NN2NNCCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s14;s3s4s15;s3;s4s5s17;s3;s1s6s17;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716933 0.000000 3.132508 5.462836 0.000000 4.734805 4.815902 2.285374 0.000000 4.200686 2.347546 3.563208 2.475819 0.000000 2.372504 2.344949 3.755835 4.117776 2.415710 0.000000 8.671601 10.348055 5.909119 5.918285 8.152736 9.225547 0.000000 8.416633 10.616199 6.021249 6.510448 8.561101 9.264558 1.552012 0.000000 10.106314 11.756596 7.265641 7.187482 9.510311 10.679741 1.551939 2.541348 0.000000 7.723390 9.429688 4.767849 4.782096 7.158047 8.263452 1.550204 2.581423 2.552437 0.000000 9.663218 11.747495 7.434201 7.834284 9.772939 10.474780 2.572406 1.547968 2.977502 3.958577 0.000000 11.169504 12.788943 8.475872 8.405773 10.615352 11.747601 2.572759 2.980215 1.546993 3.939563 2.549398 0.000000 10.964690 12.997522 8.547351 8.825337 10.923488 11.769376 3.013429 2.557654 2.555140 4.448484 1.546632 1.547018 0.000000 6.321859 7.934949 3.383320 3.425909 5.703695 6.748612 2.603315 3.186907 3.952127 1.544990 4.609434 5.169203 5.483792 0.000000 5.680011 7.222218 2.551167 2.535651 4.938672 6.025876 3.977175 4.621097 5.112023 2.571430 6.103095 6.483179 6.891742 1.556959 0.000000 4.432204 5.762423 1.392360 1.367791 3.531049 4.538710 5.149367 5.596110 6.434166 3.913046 7.021480 7.707146 8.005798 2.548471 1.498616 0.000000 2.426486 4.094298 1.406335 2.309171 2.439174 2.376728 7.032932 7.152691 8.439206 5.966353 8.481648 9.593808 9.673995 4.492521 3.694840 2.247806 0.000000 3.695611 3.590453 2.231682 1.385475 1.387389 2.741674 6.991586 7.368916 8.351509 5.923853 8.660522 9.511838 9.784436 4.461617 3.633329 2.176874 1.404239 0.000000 3.164050 6.618833 1.474211 3.711861 4.939091 4.609055 5.971054 5.797288 7.268809 4.894918 7.217622 8.448419 8.320211 3.746803 3.126867 2.571621 2.561964 3.666700 0.000000 1.273752 3.697064 2.592917 3.678384 2.928128 1.439606 8.254965 8.197369 9.697869 7.262684 9.464819 10.793430 10.741113 5.787931 5.070605 3.666232 1.438368 2.503506 3.218090 0.000000 3.708839 1.264415 4.200203 3.738139 1.414471 1.425987 9.246192 9.485341 10.661812 8.287068 10.670283 11.730210 11.910597 6.783937 6.045787 4.564920 2.830324 2.424045 5.363145 2.565500 0.000000 5.676053 2.830459 4.698708 2.962698 1.475367 3.779564 8.470984 9.083528 9.731026 7.526034 10.228093 10.807260 11.285262 6.187331 5.476252 4.279590 3.787190 2.485098 6.149286 4.403363 2.499837 0.000000 2.809868 2.722867 5.060162 5.598857 3.743659 1.481086 10.555358 10.476160 12.032996 9.639419 11.635854 13.058161 12.985080 8.123949 7.440569 5.969603 3.749834 4.221567 5.678083 2.500132 2.454390 4.954188 0.000000 8.788851 10.007525 6.063214 5.749943 7.857387 9.090998 1.113602 2.169074 2.166633 2.169852 2.810533 2.808173 3.376637 2.780600 4.216758 5.210356 7.027175 6.819147 6.347890 8.257554 8.980530 8.040526 10.428906 0.000000 7.494162 9.740990 5.290543 5.909541 7.783336 8.345642 2.199379 1.107439 3.510035 2.832043 2.183159 3.987298 3.511984 2.853526 4.293397 5.014183 6.333196 6.620898 5.087932 7.294834 8.618823 8.395884 9.509425 2.510034 0.000000 8.447040 11.049122 6.108069 6.878424 8.984654 9.529107 2.177405 1.111663 2.813654 2.795661 2.182779 3.387868 2.835719 3.533992 4.750908 5.805135 7.348794 7.712958 5.645824 8.352384 9.867176 9.610998 10.712008 3.083779 1.781906 0.000000 10.189698 12.189103 7.381131 7.547390 9.927029 10.959039 2.180641 2.817682 1.111333 2.771935 3.386967 2.181091 2.833355 4.263344 5.249420 6.647171 8.650655 8.691358 7.199774 9.880936 11.044106 10.249016 12.292770 3.084170 3.832026 2.633471 0.000000 10.469508 11.762097 7.493686 7.114835 9.473397 10.853275 2.190357 3.505133 1.108610 2.771595 3.986082 2.190921 3.516161 4.171298 5.145055 6.499858 8.619342 8.372608 7.660857 9.951419 10.708036 9.545743 12.257507 2.498397 4.358120 3.823062 1.780811 0.000000 7.749031 9.915642 4.878474 5.282914 7.664317 8.556346 2.182032 2.796916 2.836925 1.111396 4.231536 4.258604 4.605008 2.183659 2.818069 4.216256 6.200276 6.351798 4.710828 7.433314 8.722493 8.163384 9.890034 3.088047 3.139357 2.550481 2.600328 3.187286 0.000000 8.306864 9.594966 5.227263 4.828338 7.267655 8.629266 2.177018 3.523335 2.691176 1.110478 4.741963 4.158716 4.997026 2.170223 2.757299 4.156567 6.353056 6.105781 5.543795 7.727609 8.501033 7.449312 10.057868 2.543880 3.865306 3.766132 2.974709 2.444414 1.777851 0.000000 9.770305 11.465316 7.575749 7.740595 9.551802 10.366673 2.851465 2.180348 3.392263 4.285155 1.110067 2.830594 2.178995 4.747358 6.298713 7.095895 8.493193 8.546326 7.542963 9.475677 10.457761 9.905025 11.525849 2.635384 2.495750 3.095212 4.071944 4.223637 4.800887 4.975637 0.000000 9.698690 12.085602 7.750514 8.402294 10.217511 10.684482 3.528540 2.189909 3.982317 4.764740 1.107534 3.512517 2.192509 5.259828 6.714541 7.525126 8.777105 9.101254 7.375653 9.631642 11.002275 10.788017 11.752021 3.819545 2.514231 2.505393 4.212142 5.033661 4.896872 5.652377 1.779347 0.000000 12.153912 13.775182 9.402668 9.299078 11.565821 12.748376 3.529299 3.985435 2.190026 4.738193 3.512303 1.107530 2.192622 6.085087 7.298654 8.596485 10.555185 10.454108 9.347195 11.780887 12.714099 11.713996 14.076996 3.816807 5.035219 4.213631 2.503252 2.526698 4.937326 4.804175 3.841200 4.358048 0.000000 11.321428 12.573397 8.640999 8.341836 10.446901 11.702771 2.851078 3.393273 2.180407 4.266188 2.829958 1.110045 2.179042 5.314082 6.682427 7.802237 9.648286 9.442635 8.774775 10.855773 11.580771 10.526321 13.017764 2.631967 4.223131 4.071629 3.094356 2.504169 4.825211 4.397379 2.658761 3.840910 1.779694 0.000000 11.842598 13.800366 9.517192 9.756823 11.780131 12.620001 4.017106 3.518438 3.516328 5.502389 2.192125 2.192379 1.107399 6.477871 7.925777 8.990233 10.595052 10.688037 9.301435 11.626858 12.746864 12.107977 13.805392 4.197632 4.351847 3.847083 3.844355 4.358417 5.707440 6.014619 2.499202 2.537866 2.537627 2.499434 0.000000 11.083400 13.444013 8.701692 9.186567 11.347480 12.072734 3.426572 2.840654 2.837432 4.643695 2.180434 2.180573 1.110143 5.770964 7.063920 8.242159 9.913233 10.136086 8.309032 10.954695 12.308326 11.798139 13.270837 4.065870 3.841407 2.667000 2.663553 3.844367 4.530525 5.230819 3.092282 2.502304 2.502284 3.092237 1.780318 0.000000 5.796645 7.925051 3.169866 3.814823 5.837433 6.508015 2.875903 2.874648 4.337224 2.190173 4.298283 5.390043 5.387316 1.107425 2.190665 2.793245 4.306372 4.570292 3.231367 5.437180 6.742517 6.527220 7.787775 3.139547 2.240897 3.148783 4.568312 4.796943 2.534484 3.094417 4.499787 4.741074 6.368996 5.592230 6.350624 5.620281 0.000000 6.564110 7.564002 3.738418 3.220728 5.356940 6.648577 2.828120 3.535938 4.205801 2.184423 4.740967 5.260048 5.669615 1.107377 2.178932 2.769967 4.575701 4.278209 4.399767 5.878506 6.500167 5.657301 8.041003 2.547658 3.129733 4.159027 4.764062 4.310160 3.100641 2.540545 4.617463 5.459179 6.219467 5.169956 6.567050 6.150033 1.776535 0.000000 5.726159 7.840386 2.751601 3.366132 5.636722 6.423042 4.268324 4.763033 5.259872 2.794663 6.303547 6.687690 7.008638 2.188801 1.107678 2.151053 4.060603 4.285025 2.842317 5.317085 6.625059 6.307031 7.767301 4.758656 4.524773 4.630382 5.160984 5.371862 2.584408 3.066013 6.679122 6.834086 7.432620 7.057426 8.085735 7.005577 2.549829 3.093109 0.000000 6.486485 7.452673 3.381079 2.659081 5.116782 6.545006 4.235482 5.182642 5.159570 2.800231 6.603792 6.584720 7.225030 2.183267 1.104198 2.112973 4.328940 3.953503 4.118569 5.750090 6.356588 5.381702 8.000244 4.382187 5.011739 5.368779 5.349018 4.953852 3.160744 2.526922 6.744278 7.339259 7.310454 6.724177 8.251533 7.439021 3.096141 2.514260 1.782153 0.000000 3.912338 7.323396 2.128337 4.128624 5.574048 5.364897 5.171932 4.817668 6.490148 4.279388 6.198697 7.575834 7.333749 3.237015 3.079117 2.897571 3.299233 4.273813 1.103187 4.001279 6.072634 6.706119 6.427476 5.599902 4.086520 4.648065 6.421376 6.999617 4.078682 5.091200 6.566187 6.302629 8.494562 7.930362 8.292746 7.314314 2.484241 3.959464 2.815879 4.169103 0.000000 2.317421 6.400924 2.094390 4.358575 5.066513 4.193530 6.913714 6.592124 8.248399 5.930609 7.932950 9.358561 9.116906 4.742088 4.184889 3.422328 2.635121 3.968298 1.101082 2.754241 5.193888 6.416246 5.038934 7.256131 5.794226 6.434327 8.179890 8.691670 5.747190 6.618533 8.236790 7.973655 10.282405 9.671835 10.055846 9.097595 4.119056 5.305514 3.936550 5.157396 1.800112 0.000000 3.823120 7.242174 2.130192 4.134269 5.521605 5.277156 6.211070 6.142611 7.354147 4.989030 7.625262 8.633908 8.578290 4.072833 3.201601 2.936292 3.248337 4.239263 1.104218 3.918931 5.996773 6.665522 6.327544 6.719290 5.595307 5.838752 7.146724 7.692047 4.611391 5.536563 8.059898 7.823218 9.447056 9.058500 9.608801 8.457101 3.731993 4.877663 2.576844 4.070032 1.798909 1.796409 0.000000 6.099714 2.314862 5.597409 4.031477 2.089635 3.934830 9.510944 10.084257 10.785262 8.605367 11.187084 11.823007 12.280048 7.248678 6.558454 5.315944 4.528802 3.367536 7.008881 4.860734 2.516296 1.099584 4.845568 9.041777 9.357914 10.632437 11.325126 10.600774 9.248897 8.537769 10.819207 11.717292 12.740468 11.502313 13.073698 12.818409 7.538272 6.691883 7.367776 6.478189 7.603875 7.153942 7.550382 0.000000 6.141843 3.588810 4.851390 2.940407 2.123265 4.407117 8.499698 9.251590 9.654184 7.434560 10.463636 10.820599 11.411918 6.211249 5.315382 4.257652 4.120211 2.790645 6.299110 4.886847 3.224175 1.102861 5.619812 8.129599 8.663719 9.723116 10.123043 9.372174 8.026883 7.221687 10.201607 11.092170 11.663412 10.582261 12.279414 11.881602 6.694750 5.760931 6.092344 5.035515 6.912171 6.675155 6.646006 1.807268 0.000000 6.141895 3.586158 4.854632 2.943679 2.123439 4.406540 7.862141 8.508022 9.112915 7.065225 9.553339 10.095637 10.598706 5.769116 5.304548 4.261368 4.122795 2.792431 6.310662 4.887630 3.223019 1.102882 5.617512 7.320409 7.840859 9.135806 9.723686 8.917657 7.817596 6.981288 9.143937 10.148867 11.010152 9.732087 11.368919 11.187991 6.145813 5.078834 6.257250 5.189045 6.698536 6.669231 6.905636 1.807327 1.790983 0.000000 2.260009 3.801388 5.051190 6.019469 4.504889 2.090805 10.595491 10.383629 12.073279 9.691683 11.545077 13.089176 12.909381 8.210219 7.556678 6.150597 3.907995 4.698564 5.381839 2.488163 3.362813 5.831551 1.099697 10.562871 9.404831 10.528026 12.256016 12.379585 9.838778 10.199857 11.515309 11.574197 14.106638 13.124786 13.733397 13.121168 7.756858 8.249316 7.753231 8.226441 6.116142 4.577353 6.011027 5.839885 6.451848 6.452007 0.000000 3.573600 2.681225 5.701579 6.066383 4.059289 2.127799 11.336934 11.347695 12.780528 10.334384 12.555863 13.867068 13.866097 8.837693 8.012399 6.533555 4.378249 4.700117 6.365228 3.231959 2.729099 5.114802 1.102164 11.217818 10.416417 11.563643 13.023055 12.941308 10.568368 10.671941 12.456553 12.715034 14.863065 13.830565 14.714672 14.139800 8.590063 8.763733 8.312492 8.473734 7.210753 5.760949 6.884140 4.865404 5.657580 5.929436 1.810684 0.000000 3.563734 2.693356 5.695403 6.064071 4.062234 2.128154 10.859122 10.741241 12.368355 10.063375 11.799816 13.301213 13.196335 8.524909 7.996945 6.528767 4.374129 4.698522 6.365071 3.226368 2.735181 5.120301 1.102284 10.639612 9.734237 11.064108 12.705464 12.608317 10.400228 10.502879 11.599544 11.892420 14.347958 13.184870 13.955789 13.552421 8.160840 8.325392 8.424072 8.558628 6.994742 5.741908 7.122740 4.874877 5.937764 5.657792 1.810178 1.785819 0.000000 C17H26N4O2 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 0 292.2074999999998 AuxInfo=1/0/N:19,22,23,13,11,12,14,8,9,10,15,7,16,17,18,20,21,4,3,5,6,1,2/E:(5,6)(8,9)/CRV:13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:49O1O1NN2NNCCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s11s12;s10;s14;s3s4s15;s3;s4s5s17;s3;s1s6s17;s2s5s6;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5915980 0.0847844 0.0803523 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= 18145 NPrTT= 91512 LenC2= 14294 LenP2D= 43940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.92D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1031.02184474048 -1030.63839779696 0.383446943517 -1031.36337166088 -0.724973863923 -1031.47707540745 -0.113703746566 -1031.55263094614 -0.075555538691 -1031.57299335263 -0.020362406488 -1031.57575555647 -0.002762203846 -1031.57597532762 -0.000219771144 -1031.57602480702 -0.000049479403 -1031.57602840110 -0.000003594079 -1031.57630104596 -0.000272644857 -1031.57630048129 0.000000564668 -1031.57630148272 -0.000001001434 -1031.57630165738 -0.000000174653 -1031.57630173758 -0.000000080198 -1031.57630174103 -0.000000003459 -1031.57630174121 -0.000000000176 -1031.57630174128 -0.000000000071 -1031.57630174128 0.000000000005 -1031.57630174 19 1.026535617771e+03 -6.201958690012e+03 2.243624547735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491548. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.23D+02 1.27D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.66D+02 3.00D+00. 147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.94D-01 5.79D-02. 147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.70D-04 1.48D-03. 77 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.53D-08 2.02D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.69D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.22D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.000 3.230 214.024 -27.616 2.027 158.270 424.533 8.127 448.214 -68.168 16.894 269.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4918S 2017-12-10T13:49:28.000+01:00 -18.74490 -18.74095 -14.07843 -14.06417 -14.05661 -14.00479 -10.03771 -10.01914 -9.98169 -9.98070 -9.95103 -9.94628 -9.92951 -9.92091 -9.92030 -9.90718 -9.90056 -9.89764 -9.89037 -9.88996 -9.88946 -9.88933 -9.88875 -0.98294 -0.96057 -0.94904 -0.89196 -0.85580 -0.82811 -0.75924 -0.74473 -0.71723 -0.68804 -0.67091 -0.66588 -0.66189 -0.64721 -0.62544 -0.58803 -0.58136 -0.55876 -0.54303 -0.53075 -0.51829 -0.51690 -0.49278 -0.48451 -0.45993 -0.45260 -0.42979 -0.42715 -0.42371 -0.42010 -0.40357 -0.40302 -0.39998 -0.39057 -0.38631 -0.38225 -0.37794 -0.37675 -0.37107 -0.36505 -0.36267 -0.35176 -0.34866 -0.34299 -0.34064 -0.33888 -0.33206 -0.32700 -0.31275 -0.30781 -0.29817 -0.29548 -0.28583 -0.28003 -0.27114 -0.25745 -0.25315 -0.24328 -0.24236 -0.23470 -0.22976 -0.21232 -0.19310 -0.06972 -0.02494 -0.01052 0.05656 0.06437 0.07245 0.07861 0.08065 0.08494 0.08947 0.09311 0.09515 0.10161 0.10603 0.10946 0.11030 0.11612 0.12599 0.12631 0.13283 0.13463 0.13707 0.14440 0.14813 0.15138 0.15888 0.16244 0.16653 0.17198 0.17803 0.17964 0.18081 0.18331 0.18454 0.18689 0.19191 0.19295 0.19863 0.19936 0.20474 0.20644 0.20875 0.21236 0.21328 0.22207 0.22750 0.23105 0.23592 0.23942 0.24185 0.24890 0.25309 0.25796 0.26496 0.26839 0.27568 0.28282 0.28893 0.29234 0.30079 0.30400 0.30870 0.31158 0.31862 0.32778 0.32877 0.33295 0.33893 0.34306 0.34979 0.35645 0.35895 0.36558 0.36788 0.37247 0.38106 0.38481 0.39065 0.39899 0.40461 0.41089 0.42412 0.42559 0.43079 0.45078 0.45216 0.46182 0.46620 0.47318 0.47631 0.48313 0.48448 0.49740 0.50267 0.50961 0.51629 0.52588 0.53342 0.53965 0.56611 0.57374 0.58487 0.59629 0.62172 0.62264 0.63294 0.66163 0.68247 0.68472 0.70573 0.71581 0.72675 0.75561 0.77083 0.78001 0.79121 0.79620 0.81694 0.82324 0.83050 0.83718 0.85373 0.87168 0.88529 0.89137 0.90103 0.92376 0.93485 0.95173 0.95525 0.95970 0.98804 0.99585 0.99946 1.01030 1.01876 1.03229 1.03601 1.04072 1.05321 1.06731 1.07246 1.08785 1.08924 1.09446 1.11242 1.11699 1.12781 1.14760 1.15421 1.15880 1.16514 1.16866 1.17413 1.18778 1.19802 1.20534 1.22147 1.23795 1.26420 1.27820 1.31216 1.33712 1.38585 1.42378 1.43767 1.44577 1.45620 1.48016 1.53217 1.55621 1.68210 1.71494 22.36329 22.40376 22.45119 22.50315 22.54069 22.55614 22.56344 22.57305 22.59775 22.60457 22.61913 22.66302 22.67238 22.67985 22.68909 22.70131 22.70565 31.47429 31.49590 31.50568 31.56841 41.55505 41.56458 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 O O N N N N 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 -0.290458 -0.269862 -0.188330 -0.082545 -0.165436 -0.219985 0.036114 -0.449744 -0.449896 -0.427313 -0.403485 -0.402766 -0.383794 -0.400545 -0.504546 0.189072 0.134352 0.085098 -0.653617 0.134640 0.196114 -0.616798 -0.602061 0.193177 0.202455 0.185802 0.190190 0.198095 0.195784 0.197800 0.191956 0.198022 0.197664 0.193062 0.200435 0.187994 0.207156 0.227629 0.214947 0.244133 0.236826 0.304132 0.238446 0.270658 0.246273 0.245698 0.268069 0.249927 0.249459 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 O O N N N N C C C C C C C C C C C C C C C C C -0.290458 -0.269862 -0.188330 -0.082545 -0.165436 -0.219985 0.229290 -0.061486 -0.061610 -0.033728 -0.013507 -0.012040 0.004636 0.034240 -0.045466 0.189072 0.134352 0.085098 0.125788 0.134640 0.196114 0.145832 0.165394 0.00000 1.96893140e+00 -9.58936684e-02 -6.09906142e-01 2.91999819e+02 3.23027513e+00 2.14024109e+02 -2.76160598e+01 2.02678622e+00 1.58270440e+02 -7.3300 -2.0889 -0.0006 -0.0001 0.0006 10.5191 12.3949 22.2219 24.6633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3140 20.5745 24.4132 68.4916 72.2607 80.2398 89.0049 107.1043 107.7743 113.8363 123.9348 139.5026 146.4071 169.9164 199.7425 205.7563 221.3886 239.4122 269.0008 272.8893 299.5723 312.0077 321.3556 351.1940 364.8961 383.8458 394.6341 414.4431 419.2406 431.9632 449.6511 459.4648 490.2265 523.9160 553.7969 624.6781 653.7758 693.2268 704.4491 722.9799 729.5017 743.6538 767.4635 771.2264 782.2491 798.0225 825.8947 844.8238 882.2080 888.1475 910.7862 944.3589 959.9949 961.4162 998.2119 1011.0967 1030.0066 1046.6817 1052.7863 1052.9077 1055.5093 1075.1474 1091.5679 1104.3218 1115.0247 1126.2669 1130.1177 1132.3370 1155.2528 1170.6620 1186.8430 1194.2302 1213.9550 1227.3486 1232.7796 1248.6402 1254.2919 1258.9017 1263.7903 1275.5667 1287.5535 1292.7695 1300.4898 1310.8912 1323.4380 1333.2500 1338.2957 1339.4089 1341.4779 1353.9251 1358.9367 1362.5856 1392.5468 1413.4418 1426.6613 1437.1540 1454.5150 1455.4347 1461.3686 1463.0269 1463.7396 1467.6026 1468.1403 1473.5685 1475.5156 1476.7985 1478.2919 1479.6392 1481.9193 1488.6220 1494.4882 1505.6457 1571.9974 1613.8009 1646.6080 2930.3800 2945.3573 2948.6224 2956.8716 2964.0312 2964.1285 2964.9683 2979.0234 2991.4527 2993.4483 2997.4948 3007.2581 3012.1161 3013.8963 3021.8259 3025.6425 3026.6870 3038.4464 3039.6711 3071.7104 3085.2637 3096.2304 3103.7651 3112.5258 3138.4462 3138.8298 3.0201 4.7400 4.6090 3.3817 3.6207 2.2323 1.0937 1.7949 2.3331 1.6039 1.7899 3.1523 1.9179 2.8680 3.4792 4.2377 1.7749 4.9835 4.1977 2.5222 2.7520 2.6330 2.4706 3.6044 4.1987 8.4028 5.4673 5.9882 2.4999 2.8526 2.9877 3.6933 5.3215 3.2722 2.3688 4.3962 9.9513 7.4324 10.5410 5.7955 1.2467 11.3826 2.8368 3.4519 1.5402 3.4038 1.6136 2.1886 1.6874 1.4987 1.9070 3.0160 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