Gaussian 09 GINC-KIMIK2133 CBGUSER 000029298 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22339999999986 0 1 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2723.inp" -scrdir="/scratch/" chk=000029298.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029298 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 14 14 14 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 11 14 33 10 13 17 21 22 5 10 11 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 13 16 18 15 34 35 17 36 37 19 40 38 39 20 41 20 42 43 44 45 46 47 48 49 1.4209 1.4245 1.0112 1.3598 1.3446 1.4578 1.464 1.4641 1.5039 1.3921 1.3975 1.5289 1.0979 1.0906 1.5281 1.0977 1.0971 1.5283 1.0971 1.0972 1.5277 1.097 1.0975 1.5055 1.0978 1.0965 1.4003 1.4051 1.4058 1.3923 1.5283 1.0964 1.0932 1.5318 1.0962 1.0991 1.3917 1.0701 1.0982 1.0974 1.3969 1.0885 1.3891 1.0863 1.0861 1.0963 1.0967 1.094 1.0957 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 10 17 17 21 5 5 10 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 9 9 29 8 8 8 10 10 31 2 2 4 1 1 4 11 11 13 2 2 12 1 1 1 15 15 34 14 14 14 17 17 36 12 12 19 3 3 3 15 15 38 13 13 20 16 16 20 18 18 19 3 3 3 44 44 45 3 3 3 47 47 48 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 33 33 13 21 22 22 10 11 11 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 9 9 4 12 12 13 16 16 12 18 18 15 34 35 34 35 35 17 36 37 36 37 37 19 40 40 15 38 39 38 39 39 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 122.5398 118.5102 117.8619 119.4999 110.6282 110.6296 110.2764 122.7403 120.1559 117.1036 113.0322 108.6532 113.6733 110.388 106.2883 104.4594 113.9633 108.0347 110.6853 107.1834 110.1264 106.4913 114.8698 109.5882 108.0861 109.5864 108.0956 106.2436 113.7559 110.0338 107.3342 110.7677 107.9902 106.6295 113.0855 108.0463 111.2613 108.3423 109.7983 106.0011 122.8419 115.4911 121.667 119.7382 119.2889 120.9717 117.8813 121.765 120.3537 121.7008 120.1476 118.1515 110.7148 110.5385 114.3643 103.9278 101.0509 115.2495 114.5977 109.8399 108.391 111.3262 107.0826 105.0842 120.409 130.2803 107.2406 111.9516 111.1173 109.7629 108.937 108.603 106.2782 121.6065 119.7918 118.6016 119.5231 120.524 119.8673 119.9562 119.9305 120.1084 112.322 110.2187 112.1709 107.7212 108.8905 105.1809 110.5929 112.1765 110.5389 108.4076 106.5167 108.4091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 33 33 11 11 11 33 33 33 13 13 10 10 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 1 1 4 4 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 12 12 40 40 13 13 41 41 16 16 42 42 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 14 14 14 14 14 14 10 10 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 4 12 4 12 15 34 35 15 34 35 4 9 12 18 15 38 39 15 38 39 44 45 46 44 45 46 47 48 49 47 48 49 6 23 24 6 23 24 2 9 2 9 1 12 1 12 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 2 4 2 4 2 4 13 16 13 16 2 18 2 18 19 40 19 40 20 41 20 41 17 36 37 17 36 37 17 36 37 3 38 39 3 38 39 3 38 39 20 42 20 42 19 43 19 43 18 43 18 43 -159.6198 19.9994 32.5706 -147.8102 146.7366 -98.6507 33.3944 -45.379 69.2337 -158.7211 0.1768 -179.7784 0.0382 179.9887 -62.6949 59.3611 176.6225 174.7999 -63.1442 54.1172 -54.8059 -174.9294 68.2354 67.9053 -52.2183 -169.0535 -177.2659 61.574 -59.55 60.0238 -61.1363 177.7396 -63.241 59.6507 175.4835 116.934 -120.1743 -4.3415 179.8278 -0.2197 -0.3422 179.6103 -0.2511 -179.8638 179.9143 0.3016 79.1398 -161.8666 -45.6322 -42.783 76.2106 -167.555 -155.4962 -36.5025 79.7318 -65.5005 58.358 173.7336 175.023 -61.1185 54.2572 59.5693 -176.5722 -61.1966 65.6675 -59.2815 -174.9343 -58.192 176.8591 61.2063 -173.5719 61.4791 -54.1737 -80.0203 160.0683 44.1004 44.5352 -75.3762 168.6559 160.9551 41.0437 -74.9243 -116.0875 63.9567 3.6542 -176.3016 118.9952 -60.9605 -179.7217 0.2528 -0.1073 179.8672 -0.07 179.9785 179.9551 0.0036 -179.9584 18.6253 0.0155 -161.4008 -179.9703 -0.1384 -0.0181 179.8139 -57.6972 176.1184 61.8186 -176.3974 57.4182 -56.8817 63.8525 -62.3319 -176.6318 -57.9813 178.7235 63.3724 67.429 -55.8661 -171.2172 -178.2255 58.4794 -56.8717 -0.0202 -176.6516 165.2321 -11.3993 0.0135 179.2163 -179.8204 -0.6176 0.0059 -179.1954 176.6598 -2.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 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= 17391 NPrTT= 87279 LenC2= 15615 LenP2D= 48961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.71D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00404 0.00470 0.00605 0.00641 0.00844 0.00845 0.00889 0.01046 0.01085 0.01283 0.01515 0.01666 0.01817 0.01980 0.02096 0.02111 0.02146 0.02176 0.02182 0.02203 0.02208 0.02287 0.02358 0.02423 0.02605 0.02700 0.03123 0.03663 0.03927 0.04275 0.04463 0.04722 0.04773 0.04805 0.04980 0.04998 0.05375 0.05546 0.05778 0.06004 0.06562 0.07042 0.07067 0.07219 0.07469 0.07530 0.08260 0.08505 0.08539 0.08723 0.08830 0.09232 0.09439 0.09564 0.09818 0.10212 0.12302 0.12536 0.12762 0.12886 0.13000 0.14175 0.14593 0.15490 0.15924 0.15985 0.15998 0.16000 0.16005 0.16008 0.16030 0.16043 0.16064 0.16699 0.18212 0.18585 0.21849 0.21991 0.22046 0.22461 0.22612 0.23037 0.23633 0.24052 0.24864 0.24951 0.25062 0.26957 0.28179 0.29072 0.29383 0.29411 0.29604 0.30277 0.31352 0.32348 0.33630 0.33880 0.33913 0.33915 0.33929 0.33945 0.33977 0.33984 0.34014 0.34026 0.34047 0.34057 0.34060 0.34086 0.34101 0.34123 0.34150 0.34158 0.34310 0.34361 0.34734 0.34978 0.34995 0.35257 0.35297 0.36405 0.36559 0.37138 0.37344 0.37813 0.40189 0.41818 0.42525 0.43204 0.43963 0.45460 0.45896 0.46019 0.46796 0.48443 0.52381 0.54004 0.55210 0.78655 RFO step: Lambda=-8.09960117D-08. 1 2 3 0.00172991 0.00000138 0.00000000 0.00000052 0.00000006 0.00000006 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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2.01570 1.88986 1.89986 1.89474 1.90207 1.85502 2.00327 1.92305 1.88557 1.89881 1.88924 1.85814 1.99200 1.90913 1.90074 1.85000 1.93350 1.87445 2.16666 2.00411 2.11122 2.10526 2.11399 2.06356 2.05284 2.16844 2.06039 2.14984 2.04785 2.08502 1.93675 1.93799 1.90668 1.90447 1.88246 1.89419 1.96690 1.89121 1.92380 1.92527 1.90400 1.84903 2.11602 2.09234 2.07401 1.96411 1.95178 1.87747 1.90702 1.89587 1.86386 2.11104 2.04120 2.13063 2.10050 2.09076 2.09186 2.09002 2.09964 2.09320 1.97292 1.91161 1.92932 1.88605 1.88332 1.87768 1.91217 1.98183 1.91421 1.88250 1.88126 1.88903 -2.51433 0.65701 0.21139 -2.90046 2.24430 -1.91750 0.17102 -0.48744 1.63394 -2.56072 0.06222 -3.13153 -0.03144 3.07666 -1.30042 0.85394 2.89517 2.73550 -1.39333 0.64790 -1.11295 3.06620 1.00022 1.14212 -0.96192 -3.02789 -3.04946 1.12788 -0.98783 0.97486 -1.13099 3.03648 -1.18127 0.93741 2.94965 1.90306 -2.26144 -0.24920 3.09458 0.00818 0.00799 -3.07841 -0.02057 3.09213 3.06375 -0.10674 1.43328 -2.74568 -0.71793 -0.69771 1.40651 -2.84893 -2.66691 -0.56268 1.46506 -1.05476 1.07333 3.08295 3.11769 -1.03741 0.97221 1.08931 -3.06579 -1.05617 1.05484 -1.09560 -3.11892 -1.07063 3.06211 1.03879 -3.08403 1.04871 -0.97461 -1.39930 2.81496 0.77118 0.76406 -1.30486 2.93454 2.77648 0.70755 -1.33623 -1.94245 1.14880 0.15981 -3.03211 2.18788 -1.00405 -3.03801 0.16409 0.13264 -2.94845 -0.06587 3.10990 3.01905 -0.08836 -3.13985 0.04560 0.06249 -3.03524 -3.05881 0.05646 0.05059 -3.11733 -1.22190 2.92577 0.90974 2.92038 0.78486 -1.23116 0.86592 -1.26960 2.99756 -1.06755 3.03654 1.00934 1.04870 -1.13040 3.12558 3.07287 0.89377 -1.13343 0.00301 -3.12629 3.10119 -0.02811 0.01595 3.12998 -3.09795 0.01608 -0.04340 3.12566 3.08590 -0.02823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.007560 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819392e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 11 14 33 10 13 17 21 22 5 10 11 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 13 16 18 15 34 35 17 36 37 19 40 38 39 20 41 20 42 43 44 45 46 47 48 49 1.4004 1.4799 1.021 1.3541 1.3868 1.4812 1.4761 1.4771 1.5245 1.4377 1.4261 1.5604 1.1089 1.1064 1.5472 1.1088 1.1087 1.5467 1.1109 1.1089 1.5558 1.108 1.1081 1.5225 1.1032 1.1101 1.4558 1.4474 1.4338 1.4324 1.5458 1.11 1.1032 1.5462 1.1072 1.1107 1.3985 1.0924 1.1209 1.1066 1.3964 1.0945 1.4286 1.0957 1.0958 1.1205 1.1045 1.1038 1.1048 1.1199 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 10 17 17 21 5 5 10 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 9 9 29 8 8 8 10 10 31 2 2 4 1 1 4 11 11 13 2 2 12 1 1 1 15 15 34 14 14 14 17 17 36 12 12 19 3 3 3 15 15 38 13 13 20 16 16 20 18 18 19 3 3 3 44 44 45 3 3 3 47 47 48 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 33 33 13 21 22 22 10 11 11 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 4 9 9 4 12 12 13 16 16 12 18 18 15 34 35 34 35 35 17 36 37 36 37 37 19 40 40 15 38 39 38 39 39 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 127.2645 115.2864 113.5493 117.6888 113.3374 112.9139 112.041 118.6579 122.5759 118.6863 114.3856 109.386 111.56 108.0904 108.2625 104.6537 113.7905 108.7751 109.1985 108.0969 109.9524 106.7807 115.5006 108.276 108.8522 108.5586 108.9782 106.2865 114.775 110.1915 108.0282 108.7911 108.248 106.4662 114.1309 109.38 108.9023 105.9997 110.7836 107.4037 124.1399 114.8233 120.9678 120.6335 121.1072 118.2377 117.6183 124.2381 118.0574 123.173 117.3376 119.4613 110.9811 111.0282 109.2379 109.11 107.8604 108.5367 112.6982 108.3496 110.2216 110.3134 109.0929 105.9456 121.2342 119.882 118.8365 112.5415 111.8309 107.573 109.2605 108.6191 106.7912 120.9508 116.9601 122.0711 120.3495 119.7936 119.8531 119.7512 120.3004 119.9294 113.0397 109.5264 110.5495 108.0606 107.9055 107.5796 109.5609 113.5511 109.6774 107.8603 107.786 108.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 33 33 11 11 11 33 33 33 13 13 10 10 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 31 31 32 32 1 1 4 4 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 12 12 40 40 13 13 41 41 16 16 42 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 11 11 14 14 14 14 14 14 10 10 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 10 10 10 10 11 11 11 11 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 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 4 12 4 12 15 34 35 15 34 35 4 9 12 18 15 38 39 15 38 39 44 45 46 44 45 46 47 48 49 47 48 49 6 23 24 6 23 24 2 9 2 9 1 12 1 12 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 2 4 2 4 2 4 13 16 13 16 2 18 2 18 19 40 19 40 20 41 20 41 17 36 37 17 36 37 17 36 37 3 38 39 3 38 39 3 38 39 20 42 20 42 19 43 19 43 18 43 18 -143.9928 37.727 12.1623 -166.1179 128.4662 -109.9953 9.6676 -28.0346 93.5039 -146.8332 3.5859 -179.4184 -1.7612 176.2999 -74.4471 48.9895 165.9453 156.7905 -79.7729 37.1829 -63.7174 175.7334 57.3623 65.4912 -55.0579 -173.429 -174.7106 64.6302 -56.5894 55.8599 -64.7993 173.9812 -67.6506 53.7445 169.0466 109.0565 -129.5484 -14.2463 177.2295 0.4096 0.3925 -176.4274 -1.104 177.2246 175.6022 -6.0692 82.1396 -157.3022 -41.1177 -39.9657 80.5925 -163.223 -152.7986 -32.2403 83.9442 -60.4485 61.4817 176.6225 178.6132 -59.4565 55.6842 62.3967 -175.6731 -60.5323 60.4113 -62.8005 -178.7319 -61.3675 175.4207 59.4893 -176.7265 60.0617 -55.8697 -80.1499 161.3118 44.2088 43.8084 -74.7298 168.1672 159.1141 40.5759 -76.5271 -111.2327 65.8675 9.2121 -173.6877 125.4207 -57.479 -174.0715 9.3768 7.6082 -168.9436 -3.8284 178.1497 172.9415 -5.0804 -179.857 2.6732 3.6052 -173.8646 -175.2427 3.2463 2.8934 -178.6176 -70.0005 167.6427 52.1351 167.3438 44.987 -70.5206 49.6249 -72.7319 171.7605 -61.1166 174.0263 57.8818 60.1291 -64.728 179.1275 176.1138 51.2567 -64.8878 0.1626 -179.1319 177.6582 -1.6362 0.9341 179.3487 -177.4765 0.9381 -2.4992 179.0802 176.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188985 0.000000 3.518330 6.220093 0.000000 2.437568 2.416684 4.871347 0.000000 2.858570 3.802237 5.041144 1.503944 0.000000 3.922846 4.430116 5.044448 2.529529 1.528872 0.000000 5.203173 4.503119 6.374271 3.260913 2.563275 1.528121 0.000000 5.437118 3.497601 6.705483 3.155287 3.172050 2.575863 1.528266 0.000000 4.967573 2.424389 6.939539 2.530822 2.995910 3.169131 2.559372 1.527669 0.000000 3.688413 1.359809 5.854031 1.392127 2.542543 3.165178 3.267397 2.530585 1.505488 0.000000 1.420897 2.768135 4.171394 1.397455 2.515218 3.583716 4.557592 4.438815 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3.473736 2.718441 4.154703 4.893891 3.806833 4.008103 5.173504 4.049407 6.310924 6.500483 6.994135 6.417917 5.394545 1.753480 0.000000 4.395805 5.548179 5.349201 3.493594 2.185885 1.108848 2.165444 3.541563 4.194742 4.282055 4.391640 5.727925 6.148686 5.363803 5.081548 6.903527 4.405792 7.551987 8.150985 8.436268 6.667990 5.117816 2.639388 2.337913 0.000000 3.723188 4.393113 4.088428 2.712678 2.191320 1.108727 2.189474 2.898663 3.592608 3.353395 3.452219 4.572827 4.894853 4.547619 4.463088 5.765807 3.555219 6.218398 6.904649 7.096401 5.508485 3.646309 3.077450 2.669995 1.780085 0.000000 5.756086 5.058446 7.166984 3.817518 2.844094 2.169321 1.110921 2.172610 2.862331 3.805129 5.178133 6.231920 6.118921 7.002449 7.128980 7.614506 6.502081 7.420539 8.660965 8.578868 8.594527 6.673732 2.493270 3.651986 2.472092 3.092257 0.000000 6.028266 5.404201 6.416272 4.322952 3.543587 2.175330 1.108851 2.176554 3.550031 4.311061 5.510040 6.504030 6.387915 7.019758 6.930769 7.855747 5.957919 7.629079 8.867692 8.765066 7.772035 5.637064 3.719219 4.297747 2.455033 2.515394 1.776124 0.000000 5.409842 3.344952 5.865600 3.372143 3.589498 2.905060 2.191617 1.108049 2.181512 2.711936 4.432435 4.925440 4.403468 6.366799 6.736324 6.293037 5.865289 5.439227 7.035324 6.662605 7.271424 5.016236 3.944642 4.599063 3.881342 2.748710 3.095967 2.517070 0.000000 6.592551 4.236190 7.508569 4.294687 4.175216 3.540372 2.163557 1.108071 2.174414 3.485301 5.599562 6.162500 5.524875 7.739796 8.110796 7.585517 7.319882 6.529785 8.317051 7.852272 8.935151 6.694446 4.060236 5.239949 4.322304 3.875178 2.474800 2.456330 1.775283 0.000000 5.848309 2.408028 7.559392 3.439351 4.026116 4.256966 3.525491 2.185545 1.103155 2.112109 4.574976 4.725580 3.791729 7.074483 7.877965 6.086674 7.453375 4.641033 6.618266 6.003542 8.996366 7.038802 3.834487 5.098059 5.265825 4.559442 3.741486 4.330039 2.607931 2.382125 0.000000 5.262620 3.200182 7.479929 2.876920 2.874726 3.330313 2.744603 2.184466 1.110084 2.179427 4.234484 4.854220 4.390944 6.654248 7.322778 6.239056 7.025931 5.543284 7.060373 6.769526 8.952183 7.150330 2.310345 3.885075 4.155293 4.016790 2.552931 3.765364 3.086019 2.610351 1.783759 0.000000 1.020997 4.809459 4.145614 2.590969 2.527752 3.513884 4.932933 5.431388 5.077766 4.017049 2.055499 3.367631 4.536730 2.107126 2.556268 3.979203 3.134777 5.819301 5.375364 6.167461 5.306742 4.878716 3.331238 1.791389 3.751796 3.479548 5.308123 5.679038 5.492645 6.511690 6.013909 5.147958 0.000000 2.145061 5.935132 3.979489 4.540422 5.077526 5.959529 7.343072 7.563343 7.088575 5.708877 3.246146 3.590066 5.031898 1.110043 2.178347 3.136292 3.511959 5.837521 4.315749 5.555522 4.548864 5.229293 5.893413 4.487410 6.268773 5.587859 7.868498 8.024202 7.353247 8.667177 7.819974 7.358105 2.700856 0.000000 2.117341 5.000808 2.617930 3.959759 4.732493 5.302182 6.559176 6.593714 6.300322 4.916684 2.698466 2.847027 4.114699 1.103216 2.156994 2.658754 2.711303 4.896630 3.769480 4.762220 3.420301 3.691775 5.709077 4.462093 5.797043 4.668008 7.287723 7.134909 6.163400 7.680294 6.956356 6.816063 2.943074 1.796642 0.000000 3.424539 7.263459 2.788695 5.622868 5.765781 6.090607 7.568913 8.066458 8.047354 6.857265 4.616223 5.239131 6.557858 2.166296 1.107153 5.049658 2.192065 7.441734 6.162143 7.277226 2.864200 4.229049 6.749587 5.095146 6.129380 5.489736 8.222217 7.955622 7.718318 9.153138 8.890240 8.400897 3.577654 2.396406 2.556705 0.000000 2.697647 6.811660 3.460600 4.738822 4.509789 4.925140 6.466787 7.180803 7.151969 6.120807 4.019819 5.055120 6.356363 2.193161 1.110672 5.224436 2.178956 7.482280 6.540767 7.565186 4.086330 4.615056 5.393195 3.654000 4.799375 4.584890 6.954078 6.918291 7.053296 8.254679 8.107576 7.313878 2.350351 2.591455 3.082051 1.770602 0.000000 4.066376 7.189667 2.164562 5.371872 5.086300 4.745424 6.122910 6.874355 7.330222 6.513854 4.940969 5.899117 6.920327 3.530915 2.188737 6.281443 1.120890 8.011448 7.465564 8.250355 2.689435 2.923638 6.118898 4.585429 4.571496 4.014346 6.859940 6.202217 6.490828 7.859362 8.254940 7.723317 3.877558 4.347794 3.769860 2.559508 2.454830 0.000000 2.768956 5.451866 2.099605 3.618728 3.458543 3.230535 4.623732 5.226742 5.566616 4.727866 3.340431 4.399949 5.306634 2.788047 2.169750 5.068751 1.106566 6.501243 6.300942 6.926363 3.388794 2.528085 4.544066 3.165386 3.367776 2.466770 5.398178 4.897677 4.883772 6.263606 6.485341 5.991114 2.651323 3.837072 2.988072 3.093726 2.527330 1.788159 0.000000 2.706866 4.665831 4.846794 4.202531 5.309200 6.349900 7.437230 7.206898 6.425905 4.912130 2.809328 2.193193 3.464755 2.465937 3.985178 1.092428 4.855986 3.919618 2.150055 3.435192 5.581545 5.750192 5.998954 5.121129 6.985840 5.995050 7.985316 8.242511 6.943905 8.245528 6.889557 6.818104 3.652953 2.211528 2.258888 4.320111 4.567046 5.903654 4.909253 0.000000 5.904216 2.578964 7.270842 4.823291 6.297595 6.951540 7.023810 5.826426 4.840715 3.928695 4.643351 3.459843 2.161300 6.494559 7.786521 3.922405 7.742808 1.094533 3.451660 2.184246 8.339361 7.112194 6.617044 6.980711 8.026608 6.684955 7.590528 7.784680 5.445437 6.377617 4.409516 5.598689 6.695460 6.904039 5.897429 8.435436 8.434427 8.822862 7.261953 5.013202 0.000000 5.052382 5.317746 6.456996 5.915905 7.279629 8.253981 9.087007 8.490739 7.578497 6.108082 4.713544 3.457647 3.937076 4.782272 6.216708 2.163098 6.890655 3.433052 1.095713 2.190828 6.986263 7.140570 7.880308 7.322609 9.050586 7.830874 9.686381 9.884825 8.097899 9.405261 7.707252 8.113744 6.036594 4.520519 4.201736 6.372499 6.941068 7.964846 6.980450 2.469937 4.359134 0.000000 6.290944 4.572562 7.499671 6.176400 7.694679 8.516675 8.944926 7.964058 6.992615 5.768003 5.413812 3.959522 3.455825 6.408206 7.820491 3.441353 8.106928 2.166752 2.191757 1.095839 8.230231 7.717318 8.161282 8.086537 9.497513 8.121271 9.556495 9.716957 7.514899 8.669260 6.763379 7.668519 7.250588 6.480639 5.701146 8.180061 8.578843 9.219634 7.948712 4.332286 2.530547 2.520881 0.000000 5.696325 8.270316 2.174617 7.049935 7.163295 6.760833 7.945029 8.381507 8.881243 7.949888 6.385098 6.871106 7.780034 4.708987 3.679145 6.934575 2.815669 8.535492 7.789054 8.538467 1.120534 2.803933 8.259563 6.844031 6.798991 5.799229 8.854418 7.909013 7.710197 9.315699 9.629778 9.503020 5.888659 5.377586 4.398874 3.368746 4.423998 2.569550 3.723356 6.605757 9.313803 8.098541 9.320244 0.000000 5.596550 7.579743 2.118578 6.855763 7.344549 7.106992 8.182941 8.289778 8.622513 7.553501 6.032248 6.136351 6.918857 4.541577 4.076669 6.026019 3.416376 7.422128 6.624877 7.286778 1.104465 2.661445 8.449691 7.187954 7.414845 6.082988 9.162576 8.260501 7.495382 9.223935 9.213015 9.374840 6.083599 5.164091 3.844724 3.780367 5.085574 3.733145 4.204381 5.838157 8.171963 6.870103 7.946248 1.800778 0.000000 4.836975 7.776929 2.130911 6.619398 6.962412 6.956599 8.261320 8.572641 8.756821 7.593051 5.648019 5.950239 7.033188 3.555679 2.818963 5.704495 2.721326 7.686346 6.514762 7.458641 1.103761 3.405887 8.044553 6.551353 7.116659 6.080423 9.113259 8.462004 7.961478 9.597680 9.476094 9.340712 5.211968 3.974924 3.200263 2.191112 3.745611 2.968877 3.764436 5.214729 8.585550 6.669763 8.216696 1.798442 1.781719 0.000000 5.267226 6.078724 2.120165 5.628327 6.128323 5.601001 6.359908 6.294133 6.836744 6.018424 5.226012 5.392026 5.779441 4.808838 4.591043 5.797969 3.412937 6.395669 6.428356 6.689960 2.668582 1.104775 7.186645 6.305223 6.087335 4.502374 7.426832 6.337373 5.382248 7.119810 7.348247 7.703250 5.715854 5.754452 4.076133 4.874978 5.509067 3.905368 3.560507 5.986708 6.931040 7.013021 7.413075 3.125556 2.402007 3.655518 0.000000 5.349898 6.747631 2.181309 5.716008 5.753084 4.933712 5.784456 6.137237 6.930552 6.322182 5.546030 6.144374 6.666554 5.014379 4.321317 6.726846 2.823438 7.555262 7.614017 7.981457 2.805853 1.119946 6.801779 5.802656 5.121173 3.863511 6.797971 5.576062 5.380238 6.946341 7.629210 7.645250 5.477912 6.029639 4.640616 4.701924 4.977384 2.851648 2.886369 6.768691 8.114356 8.246809 8.822208 2.700266 3.111122 3.834112 1.798264 0.000000 4.131770 4.945940 2.121602 4.100618 4.419422 3.816464 4.630180 4.709800 5.297097 4.581241 3.991005 4.513937 4.909298 4.126481 3.964705 5.283078 2.695394 5.855357 6.173250 6.415481 3.399874 1.104729 5.462719 4.672756 4.347945 2.719930 5.674477 4.691904 3.928071 5.612154 5.953538 6.078242 4.410604 5.210842 3.672774 4.627299 4.670415 3.314108 2.294102 5.511955 6.396335 6.941996 7.304881 3.824850 3.649945 4.230659 1.785097 1.802458 0.000000 0.2854802 0.2488967 0.1644957 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= 266 266 267 267 267 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 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= 17391 NPrTT= 87279 LenC2= 15628 LenP2D= 48777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.53D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -902.750385530698 -902.881731072964 -0.131345542266 -903.149701971361 -0.267970898397 -903.143715454263 0.005986517098 -903.173870354692 -0.030154900429 -903.178184691014 -0.004314336323 -903.178286990812 -0.000102299798 -903.178312768807 -0.000025777995 -903.178315176504 -0.000002407697 -903.178644645102 -0.000329468598 -903.178645650094 -0.000001004993 -903.178645424406 0.000000225688 -903.178645748697 -0.000000324291 -903.178645764686 -0.000000015989 -903.178645766335 -0.000000001649 -903.178645766554 -0.000000000219 -903.178645766579 -0.000000000025 -903.178645767 17 9.001643185671e+02 -5.823464383747e+03 2.157990219421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367662. IVT= 247712 IEndB= 247712 NGot= 4160749568 MDV= 3450780207 LenX= 3450780207 LenY= 3450704690 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60141566e+00 -1.08845700e+00 -7.35589918e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031751127 0.010108466 0.017509666 -0.033835524 -0.020150428 0.006469316 -0.002753627 0.003915776 0.006227655 0.017866227 -0.008214377 -0.016766249 -0.005042425 0.000936789 0.000015098 -0.003993956 -0.010556324 -0.002048619 0.003043679 -0.003345799 0.008412218 -0.005511660 -0.008984944 -0.003022930 -0.003494531 0.008635637 0.005810182 -0.023965070 0.019468834 0.011914466 0.029070834 -0.029098588 -0.025383872 0.024930435 0.000290747 -0.004957557 0.004269484 -0.001238350 0.004357092 0.042619106 -0.025458369 -0.004948770 0.003096813 -0.017522296 -0.014301198 -0.000398941 0.052944047 -0.004919707 -0.006441135 0.007589316 -0.008530091 -0.005468892 0.034976484 0.014817597 0.007164705 -0.001621316 -0.003388776 -0.021463350 0.005816704 0.015562278 -0.003437537 0.010128872 0.009742602 -0.009917831 0.003398762 0.004957371 -0.007507967 -0.004717099 -0.003442836 0.008416111 0.003880796 -0.003422396 0.003910544 -0.006616040 -0.002218473 0.004028816 0.003625170 0.004425980 -0.004161776 -0.001243972 -0.006688907 -0.000243408 -0.007142840 0.004186227 0.003283495 0.003564131 0.004514732 -0.006121367 -0.001850805 0.003757798 -0.000002640 0.006321754 0.000396472 -0.002299732 -0.006464997 -0.006966408 0.000830361 -0.006177583 -0.002461821 0.003949908 0.014952519 0.000872119 -0.010877413 0.005192792 -0.000669519 0.004322928 0.004302873 0.001670194 0.002371160 -0.005082286 -0.007989631 0.012935293 -0.009258159 -0.002762745 -0.006439040 -0.001890036 0.001766547 0.002700750 -0.014933682 -0.004828038 -0.005597943 -0.002694761 0.000854707 0.005681021 0.003106928 -0.001538069 -0.002073155 0.006099849 0.003376311 0.013167434 -0.006996684 -0.002939970 -0.001403159 -0.000667059 0.005927175 0.000175772 0.003720366 -0.005881014 0.000949733 0.002906919 0.005263033 0.010315597 -0.011127453 0.000706800 -0.004896997 -0.002830285 -0.003436036 0.052944047 0.011527822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.229614757103 -903.229626141703 -0.000011384599 -903.229626054476 0.000000087226 -903.229626201228 -0.000000146752 -903.229626213674 -0.000000012446 -903.229626217244 -0.000000003570 -903.229626217642 -0.000000000398 -903.229626217673 -0.000000000030 -903.229626217662 0.000000000011 -903.229626218 9 8.984628265950e+02 -5.772550681917e+03 2.133452358975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367662. IVT= 247712 IEndB= 247712 NGot= 4160749568 MDV= 3450780207 LenX= 3450780207 LenY= 3450704690 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= 37675 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 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 -14.010149 -13.991644 -13.963973 -9.948960 -9.928425 -9.923439 -9.922521 -9.920287 -9.912621 -9.910297 -9.906465 -9.905533 -9.903677 -9.900160 -9.896246 -9.896063 -9.895271 -9.894562 -9.890363 -9.887786 -9.886560 -9.881305 -0.858029 -0.838486 -0.833987 -0.757704 -0.739969 -0.719100 -0.689542 -0.681374 -0.673730 -0.650625 -0.637846 -0.626587 -0.605511 -0.576861 -0.565347 -0.546989 -0.529631 -0.522411 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22.545240 22.585145 22.595094 22.607621 22.620722 22.626901 22.644224 22.661120 22.671563 22.691618 22.701795 22.704216 22.723860 22.793502 22.814413 31.517694 31.547805 31.602150 22.046417 22.050311 22.045252 15.955409 15.958670 15.958582 15.954601 15.953390 15.957798 15.957842 15.952951 15.957074 15.956927 15.953571 15.958264 15.954002 15.955666 15.955668 15.958520 15.954034 15.958456 15.956188 1.757262 1.762183 1.834132 1.492583 1.487342 1.449651 1.542951 1.515944 1.577421 1.609928 1.417744 1.552345 1.489125 1.468213 1.477924 1.539236 1.433322 1.518383 1.418607 1.263132 1.305945 1.216085 1.402313 1.152420 0.981817 1.178561 1.136397 1.273231 1.108771 1.371605 1.056004 1.143917 1.162205 1.183685 1.171080 1.277874 1.220628 1.073889 1.142141 1.174038 1.294899 1.158290 1.258167 1.286028 1.257775 1.286723 1.305986 1.288357 1.287514 1.377263 1.182106 1.292065 1.270584 1.337901 1.296092 1.266648 1.899169 1.582220 1.653999 1.557499 1.489122 1.627728 1.258573 1.608132 1.093798 1.148381 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2.748636 2.580027 2.833956 2.646414 2.595858 2.845741 2.749335 2.781038 2.921265 2.790824 2.935557 2.923306 2.965803 2.885918 2.856214 2.783125 2.802855 2.868489 2.737504 2.666253 2.980077 2.694174 2.649399 2.675527 2.688628 2.779780 2.730782 2.684387 2.708863 2.629376 2.651552 2.811866 2.644959 2.894451 2.874723 2.805915 2.717041 2.941879 2.855543 2.786815 2.713563 2.697666 2.878144 2.810574 2.861767 2.844904 2.919163 2.946770 3.157001 3.560224 3.372603 3.893499 3.660529 57.413342 57.413721 57.399894 57.414701 57.398612 57.402082 57.397635 57.414577 57.406342 57.405272 57.404614 57.378589 57.372440 57.395755 57.394334 57.395722 57.396983 57.387624 57.387213 80.072313 80.071272 80.068108 8.984628265950D+02 PT5725.200S Wed May 3 07:50:20 2017 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 N N N 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15909 0.83122 0.81030 0.75567 0.93872 1.08168 1.09554 0.10530 0.30431 0.32763 1.15975 0.83026 0.88348 0.77234 1.03577 0.92468 0.96784 0.23365 -0.03214 0.27878 1.15938 0.83098 0.83102 0.72384 0.94026 1.17743 0.89558 0.08882 0.37652 0.07225 1.17429 0.81385 0.73951 0.44428 0.89513 0.87112 0.84489 -0.01439 -0.08582 0.13099 1.17425 0.81414 0.71748 0.70959 0.92335 0.86376 0.88574 0.19962 0.10372 0.15891 1.17433 0.81420 0.72540 0.62937 0.88237 0.87767 0.88437 0.14678 0.11223 0.13031 1.17432 0.81425 0.72505 0.62262 0.86849 0.88517 0.89396 0.10518 0.15969 0.14513 1.17431 0.81425 0.72521 0.62591 0.90909 0.85899 0.88097 0.16364 0.06848 0.17077 1.17426 0.81413 0.72280 0.66860 0.88589 0.88661 0.90582 0.18276 0.08920 0.17936 1.17444 0.81383 0.76532 0.41190 0.87515 0.86464 0.80613 0.08184 0.03746 0.20440 1.17440 0.81380 0.76075 0.35796 0.85242 0.91746 0.79095 0.01503 -0.04306 0.12621 1.17429 0.81381 0.74796 0.44732 0.88391 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0.29669 0.50291 0.23033 0.51694 0.28137 0.50803 0.21537 0.51347 0.27205 0.51228 0.28928 0.51164 0.29702 0.51668 0.26627 0.52055 0.23126 0.51322 0.22707 0.51687 0.26087 0.51628 0.25780 0.50832 0.30320 0.51295 0.25956 0.51546 0.26140 0.51289 0.26238 0.50915 0.30395 0.51326 0.25518 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.409460 -0.054415 -0.096077 0.186161 -0.550548 -0.377033 -0.393852 -0.391621 -0.509444 -0.035117 0.234070 0.235347 -0.084274 -0.360379 -0.479849 -0.314129 -0.331871 -0.341989 -0.296057 -0.234433 -0.617138 -0.609769 0.214737 0.175480 0.198395 0.200365 0.187458 0.203588 0.213540 0.202729 0.239242 0.191601 0.266756 0.201691 0.276598 0.214488 0.198441 0.191337 0.217043 0.248185 0.259711 0.222258 0.225918 0.188485 0.227492 0.223146 0.224734 0.186901 0.231558 0.00000 1.51373173e+00 -1.26816247e+00 -5.80092915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8475 -3.2233 -1.4744 5.2314 -128.3074 -126.3543 -131.1391 4.7059 -0.6487 2.5954 0.2928 2.2460 -2.5388 4.7059 -0.6487 2.5954 4.7142 59.7625 -2.5582 -7.4506 -10.2461 -6.3069 -1.0040 -0.9450 8.8558 -9.4149 -4603.5657 -3863.8143 -1165.3607 86.2153 21.0647 68.5076 42.7325 15.1816 -15.2883 -1449.5966 -949.6363 -863.2319 -18.3950 -42.2829 5.5027 0 -903.2296262 3.859E-9 2.028E-5 0.2177087,1.6698484,-1.887557,3.4987423,-0.4823255,1.9295905 C01 [X(C19H27N3)] 1.5137317 -1.2681625 -0.5800929 @ 0.000054989 -0.000073047 0.000019651 -0.000008436 0.000033204 0.000019159 0.000003155 0.000009825 0.000013103 -0.000078080 -0.000001654 0.000014563 0.000010158 0.000005164 -0.000024441 -0.000020011 -0.000002844 0.000017908 0.000000368 0.000002484 -0.000017193 0.000000466 0.000022454 -0.000006529 -0.000001148 0.000005476 -0.000000541 0.000045199 -0.000044029 -0.000002523 0.000037977 0.000085800 -0.000024746 -0.000023595 -0.000047166 0.000024897 0.000009742 -0.000003594 -0.000033226 -0.000075622 0.000028098 -0.000039152 -0.000000454 0.000054343 0.000006490 0.000014961 -0.000006327 -0.000015554 0.000005935 -0.000025708 0.000002022 0.000008352 0.000034449 -0.000002600 0.000027071 -0.000008556 -0.000022324 -0.000017255 0.000000859 0.000013538 -0.000004230 -0.000025326 -0.000002454 -0.000010105 -0.000008106 0.000002834 0.000003717 0.000000655 0.000005149 -0.000005788 -0.000005294 -0.000006702 -0.000003218 0.000002851 -0.000002344 0.000002070 0.000004634 0.000005940 -0.000001592 0.000004297 0.000008939 -0.000001218 -0.000003925 0.000005710 0.000000338 0.000000481 -0.000000993 -0.000008002 0.000009382 0.000006646 0.000001030 0.000002569 -0.000009004 -0.000007153 0.000002920 -0.000002614 -0.000000233 -0.000019040 0.000019100 0.000000128 0.000010303 0.000027773 0.000021798 -0.000004027 0.000025434 -0.000004054 -0.000025003 -0.000002749 0.000009256 -0.000036817 -0.000022870 -0.000008106 0.000006967 0.000002342 -0.000004291 -0.000001354 0.000001442 0.000021445 0.000005757 -0.000001596 0.000005765 -0.000001282 -0.000000362 0.000003836 0.000001249 -0.000006638 0.000003860 0.000003718 -0.000008358 -0.000004193 0.000000059 0.000005710 0.000003916 0.000003284 0.000003744 -0.000002651 -0.000004282 -0.000004081 -0.000001624 0.000001970 0.000002818 -0.000002756 0.000001391 0.000002753 -0.000001719 0.000002738 0.000001930 270.22339999999986 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000029298 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28945.inp" -scrdir="/scratch/" chk=000029298-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 000029298 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 14 14 14 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000061 0.072682 0.020379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.4058675222 274 636 274 81 81 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 0 270.22339999999986 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283631 0.000000 3.800115 6.109555 0.000000 2.455634 2.466953 4.953987 0.000000 2.961634 3.823402 5.274401 1.524472 0.000000 3.944551 4.471549 5.058165 2.592888 1.560381 0.000000 5.263262 4.540076 6.246544 3.363424 2.603138 1.547189 0.000000 5.493268 3.496801 6.510497 3.241149 3.178253 2.616607 1.546713 0.000000 5.028518 2.425489 6.833366 2.576387 2.952420 3.194454 2.613383 1.555827 0.000000 3.752446 1.354147 5.812914 1.437688 2.548168 3.227550 3.350229 2.583718 1.522546 0.000000 1.400417 2.885153 4.279677 1.426090 2.588209 3.633518 4.648836 4.529058 3.869445 2.463533 0.000000 2.487353 2.492967 4.760699 2.473348 3.899293 4.862328 5.654253 5.174321 4.329782 2.808277 1.455760 0.000000 3.776999 1.386779 5.637809 2.806671 4.327675 5.136609 5.541482 4.688239 3.710630 2.345651 2.483537 1.447440 0.000000 1.479916 5.293979 3.060654 3.790854 4.302068 5.014529 6.395594 6.632811 6.305800 4.976670 2.580910 3.148417 4.531734 0.000000 2.493565 6.377707 2.518109 4.585686 4.661641 5.010621 6.498147 7.021244 7.000127 5.860037 3.691711 4.515107 5.803461 1.545795 0.000000 2.992387 3.763231 5.012974 3.812356 5.129647 6.127406 7.034723 6.597709 5.749781 4.231195 2.554204 1.433845 2.470497 3.081895 4.589943 0.000000 3.120464 6.196330 1.481248 4.496144 4.466279 4.334404 5.724938 6.282435 6.575620 5.619293 3.925962 4.801537 5.841318 2.573879 1.546213 5.178444 0.000000 4.969375 2.408158 6.485814 4.238398 5.758347 6.523379 6.830510 5.817468 4.829346 3.640188 3.798096 2.487197 1.432361 5.481600 6.826814 2.828597 6.908709 0.000000 4.387326 4.224239 5.961730 4.933613 6.351956 7.302116 8.059776 7.414752 6.495864 5.035815 3.824286 2.468015 2.842045 4.360679 5.830557 1.398454 6.358131 2.443455 0.000000 5.217147 3.696147 6.626702 5.110843 6.622928 7.473209 7.970968 7.077580 6.111073 4.802311 4.318090 2.863784 2.461475 5.418705 6.842329 2.452617 7.131601 1.396379 1.428566 0.000000 4.952515 7.447170 1.476055 6.378176 6.694719 6.475829 7.674218 7.958773 8.297897 7.243978 5.577672 5.916387 6.842642 3.889175 3.147564 5.887916 2.470850 7.528943 6.692880 7.461641 0.000000 4.577621 5.887934 1.477105 5.013792 5.307645 4.737701 5.646644 5.806208 6.386791 5.596928 4.684427 5.134687 5.673591 4.211510 3.805222 5.660653 2.465702 6.508818 6.505770 6.879295 2.448870 0.000000 3.811467 4.103547 6.382948 2.162396 1.108910 2.176939 2.687552 3.241951 2.799877 2.791385 3.349154 4.532590 4.786863 5.230153 5.652613 5.778961 5.545645 6.178028 6.938645 7.117925 7.800375 6.386100 0.000000 2.543143 4.644473 5.096393 2.188132 1.106449 2.177402 3.487326 4.249742 4.040076 3.473736 2.718442 4.154704 4.893892 3.806833 4.008103 5.173504 4.049407 6.310925 6.500483 6.994135 6.417917 5.394545 1.753479 0.000000 4.395805 5.548179 5.349201 3.493594 2.185885 1.108847 2.165444 3.541562 4.194742 4.282055 4.391640 5.727926 6.148687 5.363803 5.081549 6.903527 4.405792 7.551987 8.150985 8.436269 6.667991 5.117816 2.639388 2.337913 0.000000 3.723188 4.393113 4.088428 2.712678 2.191320 1.108727 2.189475 2.898662 3.592607 3.353394 3.452219 4.572828 4.894853 4.547619 4.463088 5.765807 3.555219 6.218398 6.904650 7.096402 5.508485 3.646309 3.077450 2.669995 1.780085 0.000000 5.756085 5.058447 7.166984 3.817518 2.844093 2.169320 1.110921 2.172609 2.862331 3.805128 5.178133 6.231920 6.118921 7.002449 7.128980 7.614506 6.502081 7.420538 8.660965 8.578868 8.594527 6.673732 2.493269 3.651986 2.472091 3.092257 0.000000 6.028265 5.404201 6.416272 4.322952 3.543587 2.175330 1.108851 2.176554 3.550031 4.311061 5.510040 6.504031 6.387915 7.019758 6.930769 7.855746 5.957919 7.629079 8.867692 8.765066 7.772035 5.637064 3.719219 4.297747 2.455032 2.515393 1.776124 0.000000 5.409841 3.344952 5.865599 3.372143 3.589498 2.905060 2.191617 1.108050 2.181512 2.711936 4.432435 4.925441 4.403469 6.366799 6.736323 6.293037 5.865288 5.439227 7.035325 6.662606 7.271423 5.016236 3.944643 4.599063 3.881341 2.748709 3.095967 2.517071 0.000000 6.592550 4.236190 7.508569 4.294687 4.175215 3.540372 2.163556 1.108070 2.174413 3.485301 5.599562 6.162500 5.524875 7.739796 8.110795 7.585516 7.319881 6.529785 8.317051 7.852271 8.935150 6.694446 4.060235 5.239949 4.322304 3.875177 2.474800 2.456330 1.775283 0.000000 5.848309 2.408029 7.559392 3.439352 4.026116 4.256966 3.525491 2.185545 1.103156 2.112110 4.574976 4.725581 3.791730 7.074484 7.877966 6.086674 7.453375 4.641034 6.618267 6.003543 8.996366 7.038803 3.834488 5.098060 5.265825 4.559441 3.741485 4.330039 2.607932 2.382125 0.000000 5.262620 3.200182 7.479929 2.876921 2.874726 3.330314 2.744603 2.184466 1.110084 2.179427 4.234484 4.854220 4.390945 6.654248 7.322778 6.239056 7.025931 5.543284 7.060374 6.769527 8.952183 7.150330 2.310346 3.885075 4.155294 4.016790 2.552930 3.765364 3.086020 2.610351 1.783759 0.000000 1.020996 4.809458 4.145614 2.590968 2.527753 3.513883 4.932933 5.431388 5.077765 4.017048 2.055499 3.367631 4.536729 2.107126 2.556268 3.979202 3.134777 5.819300 5.375364 6.167462 5.306742 4.878715 3.331237 1.791389 3.751796 3.479548 5.308122 5.679037 5.492645 6.511689 6.013908 5.147958 0.000000 2.145062 5.935132 3.979489 4.540422 5.077527 5.959529 7.343073 7.563344 7.088576 5.708877 3.246147 3.590066 5.031898 1.110044 2.178347 3.136292 3.511959 5.837521 4.315749 5.555522 4.548864 5.229293 5.893413 4.487411 6.268774 5.587860 7.868498 8.024202 7.353248 8.667177 7.819975 7.358106 2.700856 0.000000 2.117341 5.000807 2.617929 3.959758 4.732493 5.302181 6.559176 6.593714 6.300321 4.916683 2.698465 2.847027 4.114698 1.103216 2.156994 2.658754 2.711303 4.896630 3.769480 4.762220 3.420300 3.691774 5.709076 4.462093 5.797043 4.668008 7.287722 7.134908 6.163400 7.680293 6.956355 6.816063 2.943074 1.796643 0.000000 3.424540 7.263459 2.788696 5.622868 5.765782 6.090607 7.568914 8.066459 8.047354 6.857265 4.616224 5.239131 6.557858 2.166297 1.107154 5.049658 2.192065 7.441735 6.162143 7.277226 2.864201 4.229049 6.749587 5.095146 6.129381 5.489736 8.222217 7.955622 7.718318 9.153138 8.890241 8.400898 3.577655 2.396406 2.556706 0.000000 2.697647 6.811661 3.460600 4.738822 4.509790 4.925140 6.466787 7.180804 7.151969 6.120807 4.019820 5.055120 6.356363 2.193161 1.110673 5.224436 2.178957 7.482281 6.540768 7.565187 4.086331 4.615056 5.393195 3.654001 4.799376 4.584891 6.954078 6.918291 7.053296 8.254678 8.107577 7.313878 2.350351 2.591455 3.082052 1.770602 0.000000 4.066376 7.189667 2.164562 5.371872 5.086301 4.745424 6.122911 6.874355 7.330222 6.513854 4.940970 5.899117 6.920328 3.530915 2.188737 6.281443 1.120891 8.011448 7.465564 8.250356 2.689435 2.923638 6.118898 4.585430 4.571497 4.014347 6.859940 6.202217 6.490828 7.859362 8.254940 7.723318 3.877558 4.347794 3.769860 2.559508 2.454831 0.000000 2.768956 5.451865 2.099605 3.618727 3.458543 3.230534 4.623732 5.226742 5.566615 4.727865 3.340430 4.399948 5.306634 2.788046 2.169750 5.068750 1.106567 6.501243 6.300942 6.926363 3.388795 2.528085 4.544066 3.165386 3.367776 2.466769 5.398178 4.897677 4.883772 6.263605 6.485341 5.991114 2.651323 3.837072 2.988072 3.093727 2.527330 1.788160 0.000000 2.706866 4.665831 4.846794 4.202531 5.309200 6.349900 7.437230 7.206898 6.425904 4.912130 2.809328 2.193193 3.464754 2.465937 3.985178 1.092428 4.855986 3.919618 2.150055 3.435192 5.581545 5.750191 5.998953 5.121129 6.985840 5.995050 7.985315 8.242511 6.943905 8.245527 6.889557 6.818104 3.652952 2.211528 2.258888 4.320111 4.567046 5.903654 4.909253 0.000000 5.904217 2.578964 7.270842 4.823292 6.297595 6.951541 7.023810 5.826427 4.840715 3.928696 4.643351 3.459843 2.161300 6.494560 7.786522 3.922405 7.742808 1.094533 3.451660 2.184246 8.339361 7.112194 6.617044 6.980712 8.026609 6.684955 7.590528 7.784681 5.445437 6.377617 4.409517 5.598689 6.695460 6.904039 5.897429 8.435437 8.434428 8.822862 7.261953 5.013202 0.000000 5.052382 5.317746 6.456997 5.915905 7.279629 8.253982 9.087007 8.490739 7.578497 6.108082 4.713544 3.457647 3.937076 4.782273 6.216708 2.163099 6.890656 3.433052 1.095712 2.190828 6.986263 7.140570 7.880308 7.322610 9.050587 7.830875 9.686380 9.884825 8.097899 9.405261 7.707252 8.113744 6.036594 4.520519 4.201736 6.372499 6.941069 7.964847 6.980450 2.469937 4.359134 0.000000 6.290944 4.572562 7.499671 6.176401 7.694679 8.516676 8.944927 7.964058 6.992616 5.768004 5.413812 3.959522 3.455825 6.408206 7.820491 3.441353 8.106928 2.166753 2.191757 1.095839 8.230231 7.717318 8.161283 8.086537 9.497513 8.121271 9.556495 9.716957 7.514900 8.669260 6.763380 7.668519 7.250588 6.480639 5.701146 8.180061 8.578844 9.219634 7.948712 4.332286 2.530547 2.520881 0.000000 5.696325 8.270316 2.174617 7.049935 7.163295 6.760833 7.945030 8.381507 8.881243 7.949888 6.385098 6.871107 7.780035 4.708987 3.679145 6.934575 2.815669 8.535492 7.789054 8.538468 1.120535 2.803933 8.259564 6.844032 6.798992 5.799229 8.854419 7.909014 7.710197 9.315699 9.629779 9.503020 5.888659 5.377587 4.398875 3.368747 4.423999 2.569550 3.723357 6.605757 9.313804 8.098542 9.320244 0.000000 5.596550 7.579743 2.118578 6.855762 7.344549 7.106992 8.182941 8.289778 8.622513 7.553500 6.032248 6.136351 6.918856 4.541577 4.076669 6.026019 3.416376 7.422129 6.624877 7.286778 1.104465 2.661444 8.449691 7.187954 7.414845 6.082988 9.162575 8.260500 7.495381 9.223934 9.213015 9.374840 6.083599 5.164092 3.844724 3.780368 5.085575 3.733145 4.204381 5.838157 8.171963 6.870104 7.946248 1.800778 0.000000 4.836975 7.776929 2.130912 6.619398 6.962413 6.956599 8.261320 8.572642 8.756821 7.593051 5.648019 5.950239 7.033188 3.555679 2.818963 5.704495 2.721326 7.686347 6.514762 7.458641 1.103762 3.405886 8.044553 6.551354 7.116659 6.080424 9.113259 8.462004 7.961478 9.597680 9.476095 9.340712 5.211968 3.974924 3.200264 2.191113 3.745611 2.968878 3.764437 5.214729 8.585551 6.669764 8.216696 1.798442 1.781719 0.000000 5.267225 6.078723 2.120164 5.628326 6.128323 5.601001 6.359909 6.294133 6.836744 6.018424 5.226011 5.392026 5.779441 4.808838 4.591042 5.797968 3.412937 6.395669 6.428356 6.689959 2.668581 1.104775 7.186645 6.305223 6.087334 4.502374 7.426832 6.337373 5.382248 7.119810 7.348247 7.703250 5.715854 5.754452 4.076132 4.874978 5.509067 3.905367 3.560507 5.986708 6.931040 7.013021 7.413075 3.125556 2.402006 3.655518 0.000000 5.349898 6.747631 2.181309 5.716008 5.753084 4.933712 5.784456 6.137238 6.930553 6.322182 5.546030 6.144375 6.666555 5.014378 4.321317 6.726846 2.823437 7.555263 7.614018 7.981458 2.805853 1.119946 6.801779 5.802656 5.121173 3.863512 6.797971 5.576062 5.380238 6.946341 7.629211 7.645250 5.477912 6.029639 4.640615 4.701924 4.977384 2.851648 2.886369 6.768691 8.114357 8.246809 8.822208 2.700265 3.111122 3.834112 1.798264 0.000000 4.131769 4.945940 2.121602 4.100618 4.419422 3.816464 4.630180 4.709800 5.297097 4.581241 3.991004 4.513937 4.909298 4.126481 3.964704 5.283077 2.695394 5.855357 6.173250 6.415481 3.399874 1.104730 5.462719 4.672756 4.347945 2.719930 5.674476 4.691904 3.928070 5.612153 5.953538 6.078242 4.410604 5.210843 3.672774 4.627299 4.670415 3.314109 2.294102 5.511954 6.396336 6.941997 7.304881 3.824851 3.649945 4.230660 1.785097 1.802459 0.000000 C19H27N3 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 0 270.22339999999986 AuxInfo=1/0/N:21,22,7,6,8,19,20,15,5,16,9,18,14,17,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,10.3,12.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:49NN2NC3CCCCCC3C3C3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s14;s12;s3s15;s13;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s17;s17;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2854802 0.2488967 0.1644957 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= 17391 NPrTT= 87279 LenC2= 15628 LenP2D= 48777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.53D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -902.843124409726 -902.954085906311 -0.110961496584 -903.187343837931 -0.233257931620 -903.177324938651 0.010018899280 -903.224562764743 -0.047237826092 -903.228832068689 -0.004269303946 -903.229035266215 -0.000203197526 -903.229096352325 -0.000061086110 -903.229100398497 -0.000004046171 -903.229524508076 -0.000424109579 -903.229531862284 -0.000007354208 -903.229531124248 0.000000738037 -903.229532051319 -0.000000927072 -903.229532059276 -0.000000007957 -903.229532062863 -0.000000003587 -903.229532063199 -0.000000000337 -903.229532063223 -0.000000000024 -903.229532063255 -0.000000000031 -903.229532063 18 8.984633028327e+02 -5.772551692766e+03 2.133452990348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 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= 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= 402652416 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= 800000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.44D+02 1.27D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.70D+02 2.36D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.82D-01 5.42D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.37D-04 1.04D-03. 72 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.42D-08 8.11D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.30D-12 5.79D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.32D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 666 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.108 18.874 283.236 -31.976 20.325 175.704 434.612 52.180 511.296 -101.130 64.414 331.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9255S Wed May 3 08:29:14 2017 -14.01014 -13.99165 -13.96396 -9.94894 -9.92842 -9.92344 -9.92250 -9.92027 -9.91263 -9.91030 -9.90646 -9.90553 -9.90368 -9.90015 -9.89624 -9.89605 -9.89527 -9.89455 -9.89035 -9.88778 -9.88654 -9.88130 -0.85802 -0.83849 -0.83398 -0.75769 -0.73996 -0.71909 -0.68954 -0.68137 -0.67373 -0.65062 -0.63785 -0.62659 -0.60551 -0.57686 -0.56534 -0.54698 -0.52963 -0.52241 -0.51448 -0.50038 -0.46620 -0.46306 -0.44245 -0.43159 -0.42746 -0.41783 -0.41115 -0.40185 -0.39718 -0.38958 -0.38665 -0.37966 -0.37691 -0.36750 -0.36421 -0.35885 -0.35199 -0.34408 -0.34209 -0.33416 -0.33234 -0.32569 -0.32204 -0.31654 -0.31250 -0.30535 -0.30162 -0.29574 -0.29064 -0.28300 -0.27707 -0.27485 -0.26698 -0.26444 -0.21151 -0.20318 -0.18090 -0.16499 -0.16183 -0.05635 -0.03121 0.00312 0.04336 0.05141 0.06470 0.08011 0.08912 0.09033 0.09509 0.10293 0.10702 0.11141 0.11394 0.11883 0.12269 0.12985 0.13392 0.13498 0.13962 0.14366 0.14594 0.14838 0.15636 0.16013 0.16220 0.16367 0.16990 0.17187 0.17823 0.18247 0.18594 0.18796 0.19415 0.19943 0.20593 0.20994 0.21184 0.21535 0.22192 0.22469 0.22772 0.23776 0.23986 0.24257 0.24819 0.25165 0.25882 0.26492 0.27001 0.28054 0.28578 0.28988 0.29274 0.29494 0.30144 0.30711 0.31064 0.31398 0.32226 0.33154 0.33272 0.34209 0.34586 0.34951 0.35209 0.35868 0.36093 0.36187 0.37252 0.37519 0.37733 0.38294 0.38694 0.39081 0.39322 0.39522 0.40340 0.41135 0.41402 0.42167 0.42681 0.42860 0.43341 0.44130 0.44819 0.45316 0.45786 0.46379 0.47318 0.48141 0.48773 0.50501 0.51192 0.52061 0.53195 0.53756 0.55703 0.56781 0.57191 0.59378 0.59855 0.60724 0.61653 0.63309 0.63541 0.64866 0.65523 0.66170 0.67217 0.70258 0.71680 0.73176 0.73639 0.74274 0.77304 0.78717 0.80969 0.83264 0.84358 0.87119 0.89261 0.90446 0.91316 0.92481 0.93869 0.94078 0.95127 0.95549 0.97531 0.98020 0.98505 0.98944 1.00755 1.01045 1.02370 1.03417 1.04569 1.04753 1.07210 1.07652 1.08825 1.11615 1.11902 1.12691 1.12949 1.14179 1.14695 1.15418 1.16692 1.17423 1.19105 1.19926 1.20552 1.21093 1.24633 1.25959 1.26350 1.26669 1.29604 1.31353 1.33811 1.35507 1.39148 1.40814 1.41857 1.48371 1.48562 1.49786 1.54074 1.56511 22.32414 22.49550 22.49965 22.52912 22.54524 22.58515 22.59509 22.60763 22.62073 22.62691 22.64423 22.66112 22.67157 22.69163 22.70180 22.70422 22.72387 22.79351 22.81442 31.51769 31.54781 31.60216 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.409550 -0.054536 -0.096130 0.186111 -0.550828 -0.376891 -0.393751 -0.391430 -0.509557 -0.035014 0.234198 0.235217 -0.083849 -0.360382 -0.479725 -0.314085 -0.331957 -0.342148 -0.296144 -0.234413 -0.617138 -0.609705 0.214828 0.175522 0.198353 0.200343 0.187412 0.203546 0.213474 0.202677 0.239235 0.191604 0.266758 0.201672 0.276590 0.214453 0.198409 0.191349 0.217051 0.248179 0.259740 0.222285 0.225904 0.188507 0.227481 0.223158 0.224718 0.186903 0.231558 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 N N N C C C C C C C C C C C C C C C C C C C -0.142793 -0.054536 -0.096130 0.186111 -0.160478 0.021805 -0.002793 0.024720 -0.078718 -0.035014 0.234198 0.235217 -0.083849 0.117879 -0.066863 -0.065907 0.076443 -0.082408 -0.073858 -0.008509 0.022008 0.033473 0.00000 1.60562868e+00 -1.16329477e+00 -5.52672580e-01 2.38108158e+02 1.88737315e+01 2.83236417e+02 -3.19764324e+01 2.03249651e+01 1.75703833e+02 -10.9911 -9.5342 -5.3029 -0.0008 -0.0007 0.0002 17.6404 26.3915 37.7984 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 16.3354 26.2790 37.6301 43.3421 66.8885 74.3840 91.3875 141.7562 167.0642 175.8581 193.5040 210.2121 220.7425 235.5090 245.4394 264.2828 306.5479 313.2349 322.2110 333.9955 356.2529 375.1476 386.4734 398.3624 413.0894 437.8315 453.9321 477.5572 493.9885 510.4483 515.3082 553.0872 557.1872 600.6262 634.6491 650.6411 679.7546 723.1547 737.5462 750.5067 769.0755 792.9757 822.0394 826.7970 834.6911 854.6524 869.3353 874.8543 884.3924 901.4021 948.9826 951.3636 956.3553 957.1509 987.6349 1003.1380 1025.8481 1035.6575 1037.2395 1046.8086 1067.2721 1077.6012 1080.7947 1089.9590 1095.1679 1106.3369 1119.2413 1133.0308 1138.3353 1155.3073 1172.1419 1187.1438 1204.0131 1205.8246 1211.4756 1240.3913 1250.6673 1265.2015 1268.8652 1269.8942 1282.2348 1298.4208 1310.5307 1323.1473 1326.3915 1338.0110 1346.0868 1351.4789 1355.6693 1357.8703 1370.2852 1384.9481 1395.9357 1418.3386 1430.0458 1439.8736 1442.4992 1449.7125 1456.3452 1458.2114 1460.5816 1462.8889 1464.4892 1467.2937 1472.9162 1476.2933 1477.9120 1480.8313 1486.0423 1496.6521 1503.7393 1552.5154 1571.6974 1618.8536 2843.0644 2847.7958 2865.2989 2950.2223 2954.7021 2964.7091 2967.0569 2972.3242 2972.7649 2975.0763 3011.4378 3017.5883 3017.9095 3019.2938 3025.1860 3027.4149 3036.6390 3037.7687 3065.2047 3068.0932 3076.9267 3083.0596 3126.4285 3143.9855 3163.8298 3176.8920 3533.1381 3.9876 3.9372 2.6624 3.4396 3.7519 3.2783 3.7336 3.2657 2.8797 2.3605 2.8556 2.8869 1.4067 1.2017 2.4652 2.2415 2.8750 2.8425 3.3150 2.7692 2.5864 2.2935 2.8124 2.1925 2.0166 3.4426 3.0449 2.3894 1.8127 2.2291 2.3437 3.3914 3.4999 3.8656 4.7491 4.3758 5.0849 3.5386 2.4453 2.8494 1.3787 3.2031 3.0269 1.5928 2.2346 2.5818 2.0336 1.9215 2.5852 2.9949 1.9106 1.9005 2.2993 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