Gaussian 09 GINC-KIMIK2020 CBGUSER 000292155 EM64L-G09RevD.01 10-Apr-2018 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 362.2277999999997 0 1 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32577.inp" -scrdir="/scratch/" chk=000292155.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 000292155 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 19 20 7 7 11 9 10 12 29 13 15 14 16 13 14 30 19 20 31 17 18 21 32 22 33 23 34 24 35 23 36 24 37 38 39 27 40 41 28 42 43 44 45 46 47 48 49 1.3664 1.4687 1.3665 1.4688 1.2091 1.2042 1.2189 1.2122 1.5428 1.5136 1.5128 1.5559 1.1341 1.4014 1.4077 1.402 1.4067 1.5046 1.5074 1.1334 1.5184 1.5255 1.1343 1.4073 1.4069 1.3932 1.0901 1.3934 1.0949 1.3929 1.0904 1.3926 1.0925 1.4011 1.0898 1.401 1.0897 1.0894 1.0891 1.5122 1.1059 1.104 1.5126 1.1076 1.1051 1.1001 1.0999 1.0964 1.1013 1.0971 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 5 5 6 9 9 9 10 10 12 8 8 13 8 8 14 7 7 7 13 13 14 8 8 8 19 19 20 9 9 11 10 10 11 9 9 21 10 10 22 13 13 23 14 14 24 1 1 3 2 2 4 15 15 23 16 16 24 17 17 21 18 18 22 1 1 1 27 27 40 2 2 2 28 28 42 25 25 25 44 44 45 26 26 26 47 47 48 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 6 11 11 10 12 29 12 29 29 13 15 15 14 16 16 13 14 30 14 30 30 19 20 31 20 31 31 11 17 17 11 18 18 21 32 32 22 33 33 23 34 34 24 35 35 3 12 12 4 12 12 23 36 36 24 37 37 21 38 38 22 39 39 27 40 41 40 41 41 28 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 118.1395 118.2229 125.4513 115.0554 119.4902 113.836 109.4324 107.1333 112.9739 106.4112 106.5837 122.4478 118.4116 119.1327 122.2262 118.7973 118.9593 110.8102 108.5239 105.7542 115.2413 108.288 107.761 111.181 112.6976 108.3367 111.1665 106.3259 106.7873 121.7608 119.9871 118.2145 121.902 120.1719 117.8887 120.6684 119.8661 119.4655 120.6891 119.7421 119.5682 120.3771 120.0295 119.593 120.2958 119.7812 119.9193 122.8847 109.1293 127.8704 124.2894 106.6593 129.0465 120.0138 120.0558 119.9304 120.1068 119.93 119.9628 119.8019 120.1365 120.0614 119.7329 120.1275 120.1396 109.4706 100.3099 108.4855 113.484 113.0767 111.151 110.1063 107.9836 100.3274 113.1921 113.7033 110.64 111.5467 111.4631 111.6087 106.7656 107.5386 107.6716 111.0417 111.6905 111.3656 107.1225 107.4642 107.9447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 26 26 20 20 20 5 5 5 6 6 6 10 10 12 12 29 29 9 9 12 12 29 29 9 9 9 10 10 10 29 29 29 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 7 7 14 14 30 30 7 7 13 13 30 30 8 8 20 20 31 31 8 8 19 19 31 31 9 9 11 11 10 10 11 11 9 9 32 32 10 10 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 19 19 25 25 25 20 20 26 26 26 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 3 12 27 40 41 4 12 28 42 43 13 14 30 13 14 30 13 15 13 15 13 15 14 16 14 16 14 16 19 20 31 19 20 31 19 20 31 11 17 11 17 21 32 21 32 11 18 11 18 22 33 22 33 9 17 9 17 9 17 10 18 10 18 10 18 1 3 1 3 1 3 2 4 2 4 2 4 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 17 38 17 38 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 6.6645 -176.9656 76.8099 -163.592 -47.0077 5.0135 -175.7251 -74.9224 49.1157 164.9554 -141.638 90.8835 -24.5077 37.7508 -89.7277 154.8811 -14.9556 164.0127 112.5145 -68.5171 -132.3051 46.6633 15.1352 -163.3389 -110.4807 71.0452 132.9017 -45.5724 149.1129 -85.3084 32.6244 -82.9343 42.6444 160.5772 33.5811 159.1598 -82.9074 2.6645 -179.6062 -176.2967 1.4326 179.5271 -0.5641 -1.4696 178.4393 -3.0795 179.1908 175.3923 -2.3375 -179.3038 0.3932 2.1715 -178.1315 -113.7238 68.5081 9.9822 -167.786 130.7123 -47.0559 115.1202 -67.1004 -9.7835 167.9959 -130.8005 46.979 176.7388 -7.1232 50.3116 -133.5504 -65.5464 110.5915 112.4933 -68.2924 -121.9201 57.2942 -6.3469 172.8674 -0.3891 179.402 177.42 -2.789 0.9143 -178.3896 -176.9052 3.7909 0.4478 -179.5738 -179.4614 0.517 -0.5622 179.1995 179.7402 -0.4981 -0.6458 179.5194 179.5622 -0.2726 0.7211 -179.2992 -179.9759 0.0037 0.6166 -179.5484 -179.3617 0.4732 -0.8974 179.1229 179.341 -0.6387 -71.7831 47.4576 167.8934 177.0812 -63.678 56.7577 49.293 168.5338 -71.0305 68.3174 -51.1879 -171.9617 -52.6484 -172.1537 67.0725 179.9847 60.4794 -60.2944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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= 22155 NPrTT= 114177 LenC2= 19446 LenP2D= 60266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.94D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00183 0.00351 0.00520 0.00582 0.00631 0.00698 0.00895 0.00971 0.01138 0.01288 0.01512 0.01618 0.01663 0.01793 0.02058 0.02061 0.02067 0.02078 0.02086 0.02095 0.02112 0.02120 0.02125 0.02129 0.02131 0.02149 0.02150 0.02691 0.03963 0.04104 0.04404 0.04633 0.05066 0.05092 0.05159 0.05197 0.05554 0.05563 0.05588 0.05679 0.05840 0.05870 0.05884 0.05965 0.06390 0.06951 0.07033 0.09352 0.11547 0.11678 0.13733 0.13776 0.15495 0.15871 0.15963 0.15972 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16020 0.17217 0.18379 0.18913 0.20288 0.20516 0.20985 0.21572 0.21998 0.22029 0.22429 0.22635 0.22741 0.23977 0.24366 0.24420 0.24714 0.24952 0.25012 0.25094 0.25324 0.25686 0.26019 0.27834 0.28150 0.29639 0.29794 0.30141 0.30184 0.30421 0.30599 0.31104 0.31111 0.31393 0.31554 0.32774 0.33020 0.33071 0.33161 0.33252 0.33535 0.33664 0.33692 0.33982 0.34091 0.34174 0.34514 0.34758 0.34788 0.34809 0.34846 0.34871 0.34910 0.35064 0.35949 0.37314 0.39501 0.41153 0.41241 0.41779 0.44078 0.44799 0.45001 0.45719 0.45863 0.45915 0.46575 0.48115 0.51593 0.53601 0.70494 0.85662 0.97472 0.98986 1.02718 RFO step: Lambda=-8.13788300D-09. 1 2 0.00070871 0.00000022 0.00000018 0.00000003 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.61475 2.83591 2.62109 2.83176 2.36920 2.36202 2.42776 2.41591 3.02288 2.88731 2.88917 2.99000 2.09574 2.67749 2.67988 2.68363 2.68079 2.84847 2.86521 2.08550 2.90709 2.89667 2.09267 2.68028 2.67916 2.66212 2.07366 2.66212 2.06819 2.65971 2.07305 2.65929 2.07090 2.67526 2.06998 2.67387 2.07040 2.06929 2.06950 2.89144 2.08118 2.08646 2.89194 2.08282 2.08133 2.08381 2.08451 2.08968 2.08432 2.08596 2.09009 2.04500 2.03198 2.18530 2.02112 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2.08281 2.08133 2.08380 2.08450 2.08968 2.08432 2.08596 2.09009 2.04497 2.03195 2.18528 2.02117 2.07665 1.97748 1.92375 1.87738 2.00636 1.86583 1.79865 2.13430 2.07828 2.07038 2.12653 2.08915 2.06637 1.92314 1.89086 1.74888 2.01181 1.94632 1.92400 1.94375 2.01014 1.87138 1.93693 1.83414 1.85525 2.11391 2.09436 2.07472 2.11518 2.09946 2.06807 2.11746 2.08102 2.08461 2.11502 2.07649 2.09163 2.11028 2.08227 2.09063 2.10654 2.07917 2.09744 2.16211 1.93017 2.18869 2.17661 1.91255 2.19400 2.09112 2.09486 2.09715 2.09575 2.09076 2.09663 2.08265 2.09987 2.10062 2.08255 2.09778 2.10277 1.92645 1.80184 1.89252 1.95920 1.95070 1.92659 1.92678 1.88827 1.80373 1.95680 1.96353 1.91744 1.93747 1.93447 1.91183 1.89842 1.88832 1.89217 1.93278 1.93896 1.91146 1.90025 1.88891 1.89030 0.04890 3.12248 1.49721 -2.68881 -0.64496 0.00980 -3.13827 -1.51157 0.63559 2.66812 -2.57963 1.48800 -0.52720 0.57564 -1.63992 2.62806 -0.31068 2.80784 1.96537 -1.19930 -2.36897 0.74955 0.31457 -2.77490 -1.91932 1.27440 2.37956 -0.70990 2.61418 -1.44384 0.61661 -1.40840 0.81677 2.87722 0.61480 2.83997 -1.38277 0.00370 3.12392 -3.11491 0.00530 -3.13327 -0.00684 -0.01390 3.11253 -0.01435 -3.12223 3.07577 -0.03212 3.12839 -0.00363 0.03713 -3.09488 -1.83986 1.32288 0.30643 -2.81402 2.51728 -0.60317 1.86208 -1.31262 -0.30127 2.80720 -2.52342 0.58505 2.86641 -0.34446 0.60217 -2.60870 -1.39619 1.67613 2.06912 -1.07903 -1.98545 1.14958 -0.00034 3.13469 0.00813 -3.13488 3.12882 -0.01419 0.00390 -3.12882 -3.10488 0.04558 0.00905 3.13894 -3.11735 0.01254 -0.01364 3.13709 3.11829 -0.01416 -0.01307 3.13888 3.12994 -0.00129 0.02014 -3.13604 -3.13042 -0.00341 0.00453 3.13575 -3.12535 0.00588 -0.01534 3.14088 3.11707 -0.00989 -1.16123 0.95057 3.03772 3.12219 -1.04919 1.03795 0.94653 3.05833 -1.13771 1.13343 -0.98055 -3.06793 -0.97327 -3.08724 1.10856 3.13833 1.02436 -1.06303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.004148 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.416544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 21 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 19 20 7 7 11 9 10 12 29 13 15 14 16 13 14 30 19 20 31 17 18 21 32 22 33 23 34 24 35 23 36 24 37 38 39 27 40 41 28 42 43 44 45 46 47 48 49 1.3837 1.5007 1.387 1.4985 1.2537 1.2499 1.2847 1.2784 1.5996 1.5279 1.5289 1.5822 1.109 1.4169 1.4181 1.4201 1.4186 1.5073 1.5162 1.1036 1.5384 1.5329 1.1074 1.4183 1.4178 1.4087 1.0973 1.4087 1.0944 1.4075 1.097 1.4072 1.0959 1.4157 1.0954 1.415 1.0956 1.095 1.0951 1.5301 1.1013 1.1041 1.5303 1.1022 1.1014 1.1027 1.1031 1.1058 1.103 1.1038 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 5 5 6 9 9 9 10 10 12 8 8 13 8 8 14 7 7 7 13 13 14 8 8 8 19 19 20 9 9 11 10 10 11 9 9 21 10 10 22 13 13 23 14 14 24 1 1 3 2 2 4 15 15 23 16 16 24 17 17 21 18 18 22 1 1 1 27 27 40 2 2 2 28 28 42 25 25 25 44 44 45 26 26 26 47 47 48 1 2 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 6 11 11 10 12 29 12 29 29 13 15 15 14 16 16 13 14 30 14 30 30 19 20 31 20 31 31 11 17 17 11 18 18 21 32 32 22 33 33 23 34 34 24 35 35 3 12 12 4 12 12 23 36 36 24 37 37 21 38 38 22 39 39 27 40 41 40 41 41 28 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.1697 116.424 125.2086 115.8017 118.9846 113.3002 110.2192 107.5695 114.9565 106.9073 103.052 122.2844 119.0778 118.6252 121.8395 119.7001 118.395 110.1876 108.3438 100.1981 115.2684 111.515 110.2374 111.3668 115.1722 107.2184 110.9773 105.0924 106.3013 121.1171 119.997 118.8747 121.1902 120.2894 118.493 121.3211 119.2326 119.4407 121.1816 118.9736 119.8425 120.9105 119.3052 119.7842 120.696 119.1279 120.1741 123.8792 110.5903 125.4043 124.7132 109.5823 125.7033 119.8119 120.0275 120.1572 120.0776 119.7921 120.1281 119.3274 120.3139 120.3561 119.3214 120.1938 120.4794 110.3746 103.2402 108.4343 112.2536 111.7664 110.3858 110.3954 108.1887 103.3448 112.1177 112.503 109.8624 111.0087 110.835 109.5429 108.7702 108.1933 108.413 110.74 111.0933 109.5193 108.8762 108.227 108.3059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 19 26 26 20 20 20 5 5 5 6 6 6 10 10 12 12 29 29 9 9 12 12 29 29 9 9 9 10 10 10 29 29 29 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 7 7 14 14 30 30 7 7 13 13 30 30 8 8 20 20 31 31 8 8 19 19 31 31 9 9 11 11 10 10 11 11 9 9 32 32 10 10 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 19 19 25 25 25 20 20 26 26 26 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 3 12 27 40 41 4 12 28 42 43 13 14 30 13 14 30 13 15 13 15 13 15 14 16 14 16 14 16 19 20 31 19 20 31 19 20 31 11 17 11 17 21 32 21 32 11 18 11 18 22 33 22 33 9 17 9 17 9 17 10 18 10 18 10 18 1 3 1 3 1 3 2 4 2 4 2 4 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 17 38 17 38 18 39 18 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 2.8011 178.9083 85.7979 -154.0434 -36.9376 0.5646 -179.8069 -86.5973 36.4261 152.8813 -147.8656 85.1888 -30.274 32.9114 -94.0342 150.503 -17.8214 160.8657 112.5835 -68.7294 -135.7588 42.9283 18.0363 -158.9746 -109.9508 73.0383 136.3581 -40.6528 149.8028 -82.7072 35.3492 -80.6777 46.8123 164.8687 35.2457 162.7357 -79.2079 0.2265 178.9962 -178.4664 0.3034 -179.5314 -0.3996 -0.7958 178.336 -0.8205 -178.8879 176.228 -1.8394 179.2408 -0.2102 2.1273 -177.3237 -105.4216 75.7951 17.5586 -161.2246 144.2308 -34.5525 106.6842 -75.2145 -17.271 160.8303 -144.5899 33.5113 164.209 -19.7561 34.4803 -149.4848 -80.0232 96.0117 118.5744 -61.8016 -113.7395 65.8845 0.0054 179.6293 0.4654 -179.6161 179.2626 -0.8189 0.2231 -179.268 -177.8958 2.613 0.5183 179.8463 -178.6117 0.7163 -0.7821 179.7426 178.6642 -0.8111 -0.7484 179.8427 179.3335 -0.0754 1.1536 -179.6826 -179.3606 -0.1967 0.259 179.6677 -179.0681 0.3405 -0.8784 179.9602 178.5951 -0.5663 -66.5467 54.4477 174.0324 178.8742 -60.1315 59.4533 54.2179 175.2123 -65.2029 64.9504 -56.171 -175.7691 -55.7526 -176.8739 63.5279 179.8211 58.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2277999999997 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.382107 0.000000 2.263356 4.584663 0.000000 3.280907 2.274043 3.957719 0.000000 7.676676 5.162618 7.576480 4.779915 0.000000 6.038816 3.121624 6.389469 3.427260 2.160801 0.000000 6.596185 4.064430 6.551448 3.908179 1.218913 1.212167 0.000000 3.728735 3.398599 2.869830 3.203423 5.075813 4.010344 3.995132 0.000000 4.810975 3.579065 4.225658 4.078616 4.675718 3.583671 3.559343 1.513602 0.000000 4.428990 4.018719 3.430932 2.970045 4.392210 3.869769 3.540354 1.512798 2.535791 0.000000 6.260552 4.348463 5.733761 4.072613 2.336444 2.385585 1.542847 3.006092 2.539221 2.543884 0.000000 2.352046 2.321533 2.453838 2.468071 5.687653 4.146687 4.541268 1.555944 2.505793 2.558706 4.017233 0.000000 5.901873 4.010005 5.418896 4.412710 3.515620 2.809903 2.508717 2.555612 1.401423 2.903042 1.504607 3.553388 0.000000 5.591041 4.403238 4.821649 3.405312 3.122798 3.161966 2.475924 2.552683 2.898676 1.401997 1.507356 3.587705 2.543666 0.000000 5.114459 4.122082 4.617216 5.114184 5.860616 4.609584 4.740490 2.510044 1.407730 3.814798 3.817769 3.106620 2.422099 4.297353 0.000000 4.404820 4.861898 3.082105 3.311781 5.411445 5.044384 4.711307 2.513471 3.815533 1.406690 3.819021 3.201840 4.299064 2.419542 4.959134 0.000000 7.018050 4.826677 6.647797 5.621867 3.916855 3.355018 3.113727 3.839200 2.432290 4.303787 2.499314 4.711679 1.407324 3.822746 2.790329 5.691794 0.000000 6.505751 5.452799 5.685421 4.028415 3.191211 3.911801 3.053348 3.838221 4.299421 2.434682 2.497084 4.764283 3.819513 1.406900 5.691109 2.790687 4.961772 0.000000 1.366358 3.428905 1.209087 3.077389 6.973543 5.545823 5.891511 2.536464 3.783223 3.274509 5.295159 1.518375 4.934410 4.552503 4.205583 3.280998 6.129727 5.527110 0.000000 2.771219 1.366480 3.565070 1.204156 4.980909 3.292835 3.911709 2.565108 3.271397 2.918437 3.909830 1.525472 3.828001 3.525188 4.109131 3.564727 4.958154 4.498285 2.511019 0.000000 6.362250 4.915272 6.003690 6.179032 6.106072 4.957400 5.082920 3.802161 2.433843 4.956258 4.303899 4.377496 2.800924 5.151236 1.393233 6.195704 2.417252 6.504935 5.551672 5.170849 0.000000 5.515119 5.824061 4.304657 3.949272 5.450776 5.541804 5.036177 3.804381 4.954936 2.433347 4.302367 4.474002 5.149862 2.797213 6.195609 1.393416 6.503398 2.416068 4.531851 4.525181 7.349038 0.000000 7.215086 5.224297 6.895108 6.395347 5.266911 4.420436 4.406437 4.325014 2.812150 5.155301 3.788704 5.045584 2.429628 4.961799 2.420169 6.506289 1.392851 6.199927 6.387862 5.530359 1.401140 7.483615 0.000000 6.472448 6.078125 5.476690 4.265871 4.485494 5.059858 4.347287 4.326411 5.153134 2.814143 3.787013 5.124511 4.959771 2.428060 6.507100 2.421332 6.199487 1.392606 5.519139 4.922149 7.485593 1.400992 7.355584 0.000000 1.468734 4.780463 2.733145 4.418600 8.989675 7.433557 7.954432 4.963804 6.152251 5.528011 7.583254 3.739270 7.284618 6.761640 6.402473 5.187367 8.431640 7.538071 2.432493 4.142066 7.673900 6.162168 8.601529 7.276652 0.000000 4.508077 1.468755 5.892836 2.757533 5.020152 3.001978 4.129610 4.666682 4.735871 4.994781 4.891032 3.718148 4.817206 5.067440 5.355799 5.808859 5.472647 5.893320 4.737171 2.433673 5.947699 6.538180 5.996994 6.571629 5.773022 0.000000 2.434022 5.355071 3.187431 4.342544 8.994545 7.670767 8.089134 5.421997 6.776162 5.578951 7.778074 4.366735 7.766284 6.741242 7.286394 4.933350 9.030053 7.251724 3.090305 4.479079 8.610868 5.611176 9.403216 6.753957 1.512175 6.156666 0.000000 4.425741 2.443905 6.181400 3.098489 6.202770 4.354871 5.412079 5.608359 5.961919 5.855182 6.166730 4.415452 6.191366 6.083178 6.561282 6.384462 6.945576 6.753364 5.025391 3.085527 7.271407 7.023985 7.444606 7.189330 5.413512 1.512608 5.646012 0.000000 3.878944 4.331047 2.430426 4.098692 6.064842 5.124772 5.032225 1.134069 2.142072 2.131689 3.873647 2.171252 3.325113 3.317749 2.683945 2.670175 4.486586 4.480726 2.553071 3.480418 4.027880 4.016279 4.768251 4.760765 4.904806 5.680638 5.425071 6.525830 0.000000 7.319405 5.468294 6.598093 5.136566 2.412226 3.221263 2.148132 3.889765 3.316607 3.315028 1.133381 5.063567 2.149096 2.144520 4.461840 4.451020 2.693736 2.680647 6.283004 5.034428 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5.184702 9.332853 7.788087 8.294322 5.099501 6.328195 5.742985 7.900288 4.060437 7.564164 7.081254 6.499366 5.362370 8.727135 7.910964 2.590346 4.758877 7.816819 6.414928 8.845728 7.627485 1.104105 6.440667 2.193885 6.161457 4.755849 8.933407 4.281463 5.777946 4.471191 9.678737 8.945800 8.173233 6.473150 9.862718 8.495583 1.810822 0.000000 4.821609 2.119295 6.224006 2.465455 4.215414 2.498111 3.566987 4.840841 5.008326 4.962012 4.677972 4.035059 4.938052 4.882787 5.829556 5.782810 5.701900 5.612903 5.042188 2.568422 6.482938 6.405781 6.425962 6.326584 6.132010 1.102179 6.480390 2.197022 5.856533 5.554312 4.298894 6.252955 6.223744 6.020686 5.913827 7.294675 7.217553 7.199789 7.084311 6.230706 6.943954 0.000000 5.175167 2.054375 6.690491 3.767973 5.351820 3.263013 4.533747 5.380497 5.234022 5.951207 5.516250 4.408431 5.302771 6.004898 5.637272 6.919311 5.758940 6.975761 5.471263 3.267648 6.062203 7.770063 6.119278 7.793963 6.494685 1.101392 7.201008 2.201190 6.303262 6.400179 4.204344 5.983334 7.219814 6.168895 7.290155 6.668254 8.612528 6.755326 8.643653 6.395081 7.204005 1.803541 0.000000 2.806816 5.734319 2.921272 4.482544 8.518131 7.480169 7.728890 5.094096 6.580945 5.026021 7.389494 4.380680 7.538658 6.226321 7.241900 4.175364 8.892810 6.641359 3.062801 4.684532 8.636767 4.772171 9.384844 6.014750 2.183323 6.556056 1.102705 6.289664 4.941069 8.328211 5.138824 6.813953 3.385854 9.680420 7.669439 9.255034 4.566943 10.469291 6.684869 3.111910 2.515599 6.680236 7.544644 0.000000 2.707937 5.220541 4.031794 4.084212 8.399892 7.218017 7.672146 5.719591 7.082681 5.688434 7.702907 4.650250 7.919693 6.698858 7.777307 5.107083 9.229295 7.116381 3.602247 4.417604 9.099702 5.641364 9.762014 6.643429 2.181414 5.692231 1.103075 5.080827 5.862420 8.694510 5.331655 7.437886 4.586631 9.953683 8.033254 9.736536 5.576755 10.815236 7.276547 2.555075 3.107838 5.859846 6.716895 1.793187 0.000000 3.442333 6.535659 4.194847 5.634160 9.931602 8.707258 9.128565 6.579024 7.989920 6.689548 8.943778 5.590299 9.007979 7.876052 8.497400 5.940819 10.310354 8.327137 4.211176 5.757986 9.860182 6.525413 10.698844 7.724939 2.167016 7.200726 1.105810 6.575815 6.427690 9.930976 6.142601 7.958288 5.150207 11.129395 9.323971 10.374473 6.271706 11.758309 8.349518 2.532592 2.564080 7.488009 8.157793 1.788914 1.791694 0.000000 3.705707 2.789086 5.773237 2.889477 6.460028 4.825461 5.776890 5.648894 6.313248 5.873304 6.557539 4.335621 6.715619 6.297366 6.980528 6.224924 7.679288 6.964599 4.584416 3.044417 7.903419 6.893319 8.224429 7.236529 4.580356 2.180371 4.852621 1.102976 6.393926 7.553948 4.629022 7.022609 6.289925 8.202995 7.520696 8.573916 7.413737 9.090898 7.967055 4.379318 5.581760 2.525406 3.112192 5.402690 4.094882 5.676464 0.000000 4.109218 2.724797 6.233935 4.040265 7.263223 5.270381 6.425009 6.095958 6.480382 6.711186 7.177278 4.656865 6.983571 7.192541 6.806160 7.268717 7.722830 8.095058 5.013632 3.631773 7.554337 8.155722 7.986560 8.535583 5.006066 2.185483 5.734249 1.103845 6.778935 8.196654 4.513857 6.762637 7.246798 8.318445 8.642192 8.039007 8.753595 8.746237 9.368882 4.558078 5.853224 3.113040 2.554539 6.398248 5.205973 6.488093 1.795222 0.000000 5.297284 3.441894 7.333850 4.163077 6.679233 5.015376 6.120495 6.795876 7.128210 7.086153 7.197291 5.563833 7.312517 7.264513 7.696181 7.657768 8.023032 7.944491 6.097532 4.197879 8.365552 8.299070 8.518926 8.429371 6.225975 2.167106 6.611947 1.106027 7.648091 8.105524 5.640072 7.866350 7.846888 8.409783 8.311876 8.985868 8.919046 9.233682 9.125627 5.888856 7.182758 2.557153 2.545461 7.188907 5.850532 7.391196 1.789690 1.791285 0.000000 0.2245377 0.1518602 0.1404412 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= 310 310 311 311 311 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 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= 22155 NPrTT= 114177 LenC2= 19299 LenP2D= 59534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 309 309 309 309 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.55127664428 -1315.97986508251 0.571411561768 -1314.39963377140 1.580231311109 -1316.87582855791 -2.476194786508 -1316.84512549960 0.030703058315 -1317.04392923473 -0.198803735129 -1317.17232616396 -0.128396929236 -1317.18299593263 -0.010669768670 -1317.18528424950 -0.002288316869 -1317.18582413061 -0.000539881111 -1317.18584849984 -0.000024369225 -1317.18585816001 -0.000009660172 -1317.18586548631 -0.000007326305 -1317.18600261655 -0.000137130231 -1317.18600530476 -0.000002688214 -1317.18600308089 0.000002223869 -1317.18600892402 -0.000005843126 -1317.18601184215 -0.000002918132 -1317.18601193242 -0.000000090274 -1317.18601194080 -0.000000008381 -1317.18601194102 -0.000000000216 -1317.18601194100 0.000000000024 -1317.18601194108 -0.000000000086 -1317.18601194 23 1.312636717118e+03 -8.672614127239e+03 3.245204194080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 7.13811176e-01 -4.50038378e-01 -9.55917900e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005351900 -0.015179141 0.011116842 -0.004860971 -0.012962790 -0.011500411 0.010181508 0.052884697 -0.041727498 0.008493908 0.049819862 0.049052587 -0.061264920 0.040282744 0.062055674 0.054757968 -0.077307760 0.012886686 -0.004584923 0.033150744 -0.058792434 -0.000664292 0.007717259 -0.016693632 0.004617294 0.004056370 -0.001389260 0.002736146 -0.001682326 -0.006309636 -0.010842085 0.013297431 -0.022146307 -0.001365906 -0.008062010 -0.012870579 -0.001589174 0.002408457 0.004700675 -0.003779838 -0.000503080 0.002348793 0.003498036 -0.000203834 -0.000880759 0.008434538 0.001990457 -0.004217815 -0.003584272 0.000987065 0.002746072 -0.006408813 0.000374350 0.003666616 -0.010816874 -0.042373583 0.027871185 -0.003315007 -0.040997558 -0.047222067 0.001119322 -0.007066259 -0.008439839 0.006118213 0.006986186 0.000737199 -0.009163264 -0.006943458 -0.001532517 -0.001066830 0.007959999 0.007456243 0.005455762 -0.010649780 -0.001942599 -0.008177234 -0.004170015 0.002219710 0.001590793 0.010243095 0.005973760 0.009117936 0.002636721 0.006232313 -0.001178139 -0.007321550 0.012514994 0.011532870 -0.010956227 0.009614906 0.002460679 0.014750191 0.009021597 0.004072770 0.000548061 -0.002164398 -0.002376732 -0.000222923 0.000003803 -0.003624665 0.001190978 0.002452576 -0.002589653 -0.000108994 0.000346390 0.000111279 -0.002216462 -0.003233146 0.002662484 0.003095695 -0.000123388 -0.003216486 -0.002194632 -0.001073603 -0.001024746 0.003423105 0.002492834 0.005478483 0.005334454 -0.002258926 0.002892929 0.000611002 0.000173822 0.002958490 -0.004387992 0.000651625 -0.000475206 0.000601559 0.007568723 -0.000749918 0.001243998 -0.002447678 -0.000239957 -0.003565141 0.002169330 0.005956142 -0.000272695 -0.001108777 -0.001070610 0.001454652 0.000548226 0.001558132 -0.004314565 -0.003358066 -0.002423267 -0.003386356 0.004810153 0.077307760 0.017260695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.21731864640 -1317.21732922665 -0.000010580248 -1317.21732907021 0.000000156437 -1317.21732922227 -0.000000152057 -1317.21732926785 -0.000000045574 -1317.21732928207 -0.000000014219 -1317.21732928316 -0.000000001097 -1317.21732928325 -0.000000000090 -1317.21732928325 -0.000000000002 -1317.21732928 9 1.311016789969e+03 -8.581024267000e+03 3.200645892503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13241 0.85925 0.95214 0.90070 0.98986 1.21563 1.20922 0.16981 0.41938 0.40347 1.13242 0.85923 0.95185 0.90757 1.24039 1.06197 1.10872 0.46312 0.22803 0.31239 1.13252 0.85915 0.97348 0.86403 1.29421 1.03949 1.04643 0.42882 0.30798 0.30320 1.13253 0.85911 0.97632 0.85750 1.02280 1.18801 1.16627 0.37748 0.35066 0.29235 1.13276 0.85882 0.99175 0.93022 1.01289 1.18278 1.09171 0.32251 0.37634 0.30013 1.13273 0.85881 0.98728 0.94976 1.01726 0.93612 1.34151 0.30534 0.21830 0.43987 1.15981 0.83038 0.91001 0.61890 0.92916 0.94357 0.99270 0.19352 0.12628 0.16574 1.17425 0.81387 0.71032 0.75412 0.86431 0.86466 0.91858 0.05309 0.06332 0.20344 1.17438 0.81374 0.75122 0.45463 0.89147 0.83062 0.86251 -0.16860 0.06421 -0.02010 1.17438 0.81377 0.75143 0.44568 0.88867 0.87947 0.81529 -0.11299 -0.02402 0.01919 1.17438 0.81367 0.72593 0.84740 0.95820 0.87218 0.76040 0.19654 0.15519 0.07586 1.17427 0.81377 0.71988 0.70706 0.84358 0.92441 0.87785 0.05684 0.13503 0.09183 1.17431 0.81379 0.74718 0.46203 0.91577 0.84377 0.85114 -0.15823 0.04478 -0.01861 1.17432 0.81379 0.74738 0.45923 0.87752 0.87704 0.85225 -0.17979 -0.02927 0.06367 1.17436 0.81400 0.75113 0.55434 0.92202 0.83567 0.86492 0.18962 0.14966 0.15227 1.17436 0.81397 0.75285 0.56958 0.90459 0.88529 0.83186 0.21323 0.04180 0.21176 1.17437 0.81396 0.75318 0.56144 0.91902 0.83373 0.86377 0.17215 0.14893 0.15603 1.17437 0.81397 0.75341 0.56333 0.91363 0.88478 0.81958 0.20627 0.06697 0.20130 1.17465 0.81385 0.80476 0.25179 0.87913 0.77184 0.77820 0.04535 0.12064 0.11351 1.17462 0.81384 0.80136 0.26340 0.73130 0.79972 0.90603 0.15893 0.03517 0.05236 1.17442 0.81411 0.75572 0.53673 0.89989 0.83480 0.86815 -0.01170 0.19127 0.17979 1.17442 0.81410 0.75579 0.53554 0.89044 0.90200 0.81086 0.09620 0.12527 0.13651 1.17440 0.81413 0.75424 0.54084 0.91799 0.83669 0.85374 0.10076 0.16798 0.08671 1.17440 0.81412 0.75409 0.54323 0.88214 0.90384 0.82212 0.02333 0.14475 0.18511 1.17445 0.81417 0.75223 0.61010 0.66870 0.93411 0.96795 0.06727 0.12829 0.14611 1.17444 0.81416 0.75204 0.60737 0.93020 0.94475 0.69987 0.09497 0.16422 0.06948 1.17422 0.81440 0.72784 0.67743 0.92330 0.88322 0.91398 0.20105 0.15149 0.19033 1.17423 0.81438 0.72672 0.68087 0.87228 0.93342 0.91268 0.13404 0.23158 0.19489 0.50570 0.21917 0.51042 0.21214 0.50394 0.19083 0.51657 0.23746 0.51424 0.21095 0.51645 0.23369 0.51507 0.21887 0.51570 0.25186 0.51602 0.25556 0.51545 0.25025 0.51575 0.25363 0.51546 0.25714 0.51049 0.25422 0.50862 0.23909 0.51604 0.26101 0.50871 0.24581 0.50747 0.25323 0.50666 0.27606 0.50847 0.24288 0.50911 0.26877 0.50710 0.27771 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251858 -0.265692 -0.249302 -0.223036 -0.199900 -0.186968 0.129924 -0.419965 0.345932 0.349137 -0.579757 -0.344523 0.324062 0.343866 -0.407998 -0.399281 -0.396588 -0.397629 0.246282 0.263276 -0.243185 -0.241120 -0.247509 -0.247141 -0.263388 -0.251507 -0.657273 -0.675096 0.275134 0.277443 0.305235 0.245971 0.274813 0.249859 0.266059 0.232438 0.228420 0.234301 0.230621 0.227399 0.235288 0.252289 0.222957 0.245473 0.239296 0.217278 0.248646 0.222122 0.215193 0.00000 7.73718152e-01 -3.90476335e-01 -9.75547201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9666 -0.9925 -2.4796 3.3168 -137.8677 -150.6880 -167.5998 -0.9853 9.2065 6.0405 14.1841 1.3639 -15.5480 -0.9853 9.2065 6.0405 14.6047 96.2666 -47.7018 -22.6957 5.2008 -28.9438 -11.7841 -20.2485 15.4506 -19.4885 -5224.2236 -3322.1098 -2721.3124 34.5016 -84.9720 27.0551 15.3104 -70.7924 -19.2510 -1548.4310 -1589.9596 -905.2292 64.1534 -22.3210 -11.3882 0 -1317.2173293 6.545E-9 9.72E-6 10.5455507,1.0139904,-11.5595411,-0.7325473,6.8447789,4.4909536 C01 [X(C21H21N1O6)] 0.7737182 -0.3904763 -0.9755472 @ -0.000014744 0.000008583 -0.000013231 -0.000010049 -0.000036672 -0.000000644 0.000002163 0.000020888 -0.000013711 -0.000004205 -0.000016750 -0.000001656 0.000001250 -0.000015028 -0.000002998 -0.000004818 -0.000001712 -0.000002524 -0.000002203 0.000003198 -0.000016355 0.000017160 -0.000009509 0.000008495 -0.000005258 -0.000001802 0.000000106 -0.000008611 0.000002546 0.000006046 -0.000010997 -0.000026848 0.000005903 -0.000006213 0.000020060 -0.000004039 0.000004282 0.000006203 -0.000006411 0.000008987 0.000008137 0.000008864 0.000002699 0.000009046 -0.000002777 -0.000001572 0.000001434 0.000009291 0.000001903 0.000001031 -0.000006821 -0.000003213 -0.000004473 0.000006571 0.000013489 -0.000022285 0.000036451 0.000009145 0.000045111 -0.000008134 0.000003853 0.000009741 -0.000008561 -0.000004093 -0.000001910 0.000012169 0.000005137 0.000001833 -0.000007335 -0.000003633 -0.000005625 0.000009533 0.000002398 0.000012809 0.000002281 0.000009104 0.000001331 -0.000012753 -0.000004919 0.000005256 0.000011445 0.000001082 -0.000008251 -0.000006371 -0.000002256 0.000010176 0.000000098 -0.000001091 -0.000000389 -0.000001051 0.000007537 -0.000000299 -0.000003601 0.000003014 0.000008067 -0.000005473 -0.000001649 0.000005261 0.000008933 0.000001390 -0.000001651 -0.000006947 -0.000003717 -0.000008351 0.000006659 0.000006469 0.000009393 -0.000009428 -0.000004835 -0.000000690 0.000014337 0.000004366 0.000005222 -0.000011282 -0.000005790 -0.000006963 0.000013962 -0.000002194 0.000003380 0.000003012 0.000001802 0.000007974 0.000002979 0.000000259 -0.000012569 -0.000003983 0.000001443 -0.000008863 -0.000009901 -0.000000188 0.000002680 0.000009401 0.000000599 0.000000012 0.000005341 -0.000001547 0.000003771 0.000005491 -0.000001233 -0.000007911 -0.000004546 0.000001244 -0.000005714 -0.000007840 -0.000001746 -0.000008877 -0.000008997 362.2277999999997 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292155 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 0 1 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000292155-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 000292155 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000064 0.062788 0.024657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.333553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2752.1442531979 322 756 322 101 101 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 0 362.2277999999997 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320743 0.000000 2.328175 4.640058 0.000000 3.188903 2.336810 4.153921 0.000000 7.417969 5.194724 7.586593 4.449137 0.000000 5.770635 3.062342 6.288801 3.154140 2.275704 0.000000 6.385254 4.117752 6.527939 3.642010 1.284717 1.278444 0.000000 3.780148 3.561053 2.907481 3.212958 5.060399 3.891363 3.923341 0.000000 4.935254 3.788921 4.240484 4.075688 4.740014 3.503886 3.533699 1.527901 0.000000 4.417073 4.275484 3.547078 3.050170 4.395704 3.880483 3.525746 1.528884 2.553419 0.000000 6.238285 4.581416 5.811946 4.002480 2.449149 2.485000 1.599640 3.011934 2.546962 2.558473 0.000000 2.403806 2.387181 2.484581 2.479559 5.587136 3.941396 4.415130 1.582238 2.551273 2.623415 4.031472 0.000000 5.998415 4.277849 5.472293 4.396504 3.645229 2.845974 2.548555 2.579642 1.416866 2.924516 1.507345 3.608698 0.000000 5.577210 4.708203 4.954447 3.459556 3.174626 3.289134 2.526726 2.577789 2.917778 1.420114 1.516204 3.656655 2.553838 0.000000 5.338996 4.292831 4.596500 5.132143 5.946278 4.507273 4.722774 2.540014 1.418134 3.841762 3.833195 3.169358 2.437999 4.322761 0.000000 4.399696 5.140273 3.272752 3.508196 5.407802 5.089935 4.717326 2.549345 3.841792 1.418616 3.842397 3.309240 4.324514 2.438292 4.992498 0.000000 7.172427 5.118092 6.691854 5.623579 4.139252 3.466150 3.226864 3.873748 2.455328 4.330204 2.519641 4.787322 1.418345 3.835340 2.805427 5.715400 0.000000 6.488108 5.812415 5.864087 4.168263 3.291496 4.158028 3.187579 3.875427 4.322216 2.461239 2.521872 4.864538 3.829100 1.417752 5.714605 2.810181 4.963161 0.000000 1.383668 3.431761 1.253725 3.132929 6.861991 5.355991 5.774787 2.577534 3.846002 3.332008 5.323027 1.538366 5.004131 4.619039 4.294598 3.382223 6.220258 5.620390 0.000000 2.700739 1.387019 3.678092 1.249925 4.835461 3.074469 3.778639 2.629888 3.332481 3.082889 3.964500 1.532854 3.909622 3.692939 4.159062 3.797499 5.051242 4.730539 2.530730 0.000000 6.624643 5.124920 5.994433 6.209978 6.261366 4.920811 5.121113 3.848973 2.464272 4.996184 4.336343 4.462629 2.829564 5.185481 1.408730 6.235294 2.436594 6.529688 5.661172 5.241554 0.000000 5.504296 6.161413 4.531743 4.205113 5.476860 5.686392 5.100212 3.854732 4.990062 2.463009 4.338866 4.604817 5.178954 2.824035 6.232962 1.408734 6.523586 2.435691 4.654027 4.807694 7.387069 0.000000 7.448653 5.494646 6.921099 6.422926 5.480145 4.476465 4.499541 4.377100 2.849809 5.197321 3.823691 5.141235 2.458375 4.991858 2.443698 6.544418 1.407461 6.215452 6.503245 5.624759 1.415686 7.516105 0.000000 6.460184 6.454692 5.699489 4.495980 4.553839 5.292005 4.465788 4.380921 5.190163 2.852431 3.826105 5.256055 4.985018 2.455051 6.543906 2.446341 6.212341 1.407236 5.640711 5.207307 7.520537 1.414951 7.380798 0.000000 1.500697 4.758980 2.784003 4.450498 8.778124 7.229974 7.797901 5.025027 6.275197 5.542880 7.596536 3.809575 7.394915 6.782843 6.605160 5.203954 8.592656 7.558390 2.462311 4.159301 7.916609 6.177095 8.828360 7.298144 0.000000 4.356956 1.498504 5.957057 2.783512 5.116114 3.115553 4.296382 4.855251 5.006482 5.283542 5.214761 3.788833 5.176612 5.437873 5.596155 6.106913 5.888471 6.335212 4.721307 2.453407 6.253673 6.911665 6.387884 7.012207 5.658424 0.000000 2.488400 5.516821 3.372645 4.551998 8.848795 7.610892 8.027549 5.541936 6.948477 5.649647 7.854494 4.539910 7.930510 6.819400 7.520014 4.992482 9.237706 7.323868 3.227601 4.673636 8.880850 5.660182 9.665835 6.815825 1.530087 6.229437 0.000000 4.235078 2.487138 6.257086 3.358013 6.393288 4.561001 5.667534 5.824736 6.234511 6.218518 6.554607 4.517838 6.568359 6.546597 6.772830 6.782308 7.363598 7.333147 5.015850 3.225898 7.538214 7.537769 7.812801 7.789545 5.244124 1.530350 5.740832 0.000000 3.895650 4.396651 2.381148 4.084375 6.083259 4.991120 4.977581 1.109016 2.141819 2.133921 3.902350 2.127429 3.350931 3.346213 2.692040 2.680435 4.517913 4.515711 2.533543 3.482509 4.056215 4.046243 4.809076 4.803956 4.917228 5.778035 5.478539 6.625127 0.000000 7.319282 5.635527 6.770409 5.012751 2.426924 3.220999 2.098070 3.981467 3.396878 3.396075 1.103599 5.112030 2.170296 2.162038 4.555149 4.540780 2.690840 2.664627 6.368389 5.055602 4.830594 4.801976 4.067975 4.038276 8.653339 6.168089 8.851731 7.534511 4.755407 0.000000 2.773535 2.321410 2.989034 3.307342 6.101286 4.214927 4.855209 2.183375 2.577771 3.521307 4.509900 1.107392 3.743757 4.443702 2.694919 4.325634 4.675670 5.751222 2.116609 2.128117 3.884864 5.655239 4.740621 6.264588 4.143592 3.819819 5.157994 4.586208 2.554574 5.566955 0.000000 4.896760 4.458454 4.025174 5.359711 6.846462 5.290875 5.597995 2.722918 2.176044 4.182797 4.718406 3.064255 3.431657 4.953660 1.097332 5.116883 3.902541 6.330960 3.860431 4.304340 2.169861 6.455545 3.435352 6.982279 6.022208 5.878419 7.053081 6.871252 2.523582 5.505199 2.437079 0.000000 3.866109 5.294411 2.408487 3.845806 6.386180 5.802978 5.596557 2.731525 4.181668 2.171273 4.723464 3.218896 4.952412 3.428251 5.113211 1.094437 6.326180 3.904332 2.821323 3.969515 6.451487 2.171808 6.976263 3.437048 4.454185 6.382592 4.267958 6.898648 2.505879 5.488228 4.180603 5.000098 0.000000 8.042545 5.791636 7.632960 6.160854 3.777151 3.613858 3.167126 4.753601 3.444352 4.953051 2.707716 5.676287 2.176759 4.168511 3.902395 6.315793 1.097009 5.068879 7.131815 5.745286 3.432218 6.941199 2.172162 6.411978 9.481736 6.349310 10.041103 7.862665 5.458348 2.489014 5.644318 4.999448 7.045706 0.000000 7.430000 6.391641 6.918223 4.858727 2.808693 4.258149 3.108403 4.749148 4.938563 3.447153 2.701178 5.730124 4.155178 2.173359 6.310021 3.905992 5.064209 1.095872 6.609119 5.450407 6.943638 3.432857 6.411496 2.175204 8.550392 6.741573 8.315037 7.812238 5.454683 2.458056 6.547000 7.045925 5.000096 4.929924 0.000000 7.154631 5.802519 6.515502 7.092231 7.320044 5.899035 6.180379 4.714354 3.452957 5.963142 5.431638 5.181364 3.924896 6.248293 2.174576 7.134749 3.431873 7.597796 6.244476 6.040234 1.095388 8.337732 2.182231 8.547731 8.365407 6.944501 9.447455 8.152880 4.764603 5.903205 4.447800 2.496282 7.241281 4.341016 8.029500 0.000000 5.853759 6.958054 4.817056 4.924067 6.488002 6.710363 6.161781 4.721179 5.957418 3.450801 5.434150 5.339360 6.241183 3.919548 7.132297 2.172233 7.589721 3.430995 5.102980 5.577308 8.336217 1.095607 8.541034 2.181439 6.275876 7.694390 5.543217 8.162567 4.753035 5.872272 6.401337 7.245721 2.497740 8.024447 4.342719 9.246576 0.000000 8.472312 6.372144 7.983244 7.418736 6.101344 5.227560 5.246434 5.472082 3.944825 6.260567 4.695270 6.198033 3.450295 5.959970 3.438400 7.610679 2.176193 7.112394 7.562561 6.621950 2.184056 8.539755 1.095021 8.327369 9.853964 7.153857 10.728983 8.595855 5.880065 4.771337 5.735010 4.342047 8.060041 2.505090 7.198076 2.519382 9.572803 0.000000 7.386953 7.410267 6.667895 5.355626 5.055143 6.103017 5.206618 5.476047 6.252835 3.947545 4.696036 6.316487 5.951522 3.447003 7.610833 3.441120 7.107942 2.174802 6.639837 6.177627 8.544898 2.184805 8.326957 1.095135 8.137781 7.847313 7.506230 8.565312 5.876149 4.738219 7.338827 8.067639 4.344817 7.196156 2.508828 9.580915 2.520380 9.232398 0.000000 2.054763 4.891100 3.764695 4.922992 9.310710 7.619162 8.326734 5.800802 6.925414 6.410059 8.279216 4.424949 8.025650 7.583276 7.159915 6.188044 9.150151 8.395735 3.274869 4.574965 8.393653 7.155815 9.319455 8.208608 1.101313 5.625119 2.197813 4.972083 5.775779 9.361637 4.578941 6.562835 5.501598 10.034793 9.343344 8.776194 7.283544 10.302682 9.042716 0.000000 2.125803 5.372110 2.464664 5.184702 9.332854 7.788087 8.294322 5.099501 6.328196 5.742985 7.900288 4.060437 7.564164 7.081254 6.499367 5.362370 8.727136 7.910964 2.590346 4.758877 7.816819 6.414928 8.845728 7.627485 1.104106 6.440666 2.193886 6.161457 4.755849 8.933407 4.281464 5.777947 4.471192 9.678737 8.945800 8.173234 6.473150 9.862717 8.495584 1.810822 0.000000 4.821609 2.119295 6.224005 2.465454 4.215413 2.498111 3.566987 4.840842 5.008325 4.962012 4.677972 4.035059 4.938051 4.882787 5.829556 5.782810 5.701900 5.612902 5.042187 2.568422 6.482937 6.405780 6.425962 6.326584 6.132010 1.102179 6.480390 2.197022 5.856533 5.554312 4.298893 6.252955 6.223743 6.020686 5.913827 7.294675 7.217553 7.199789 7.084311 6.230707 6.943954 0.000000 5.175166 2.054375 6.690490 3.767973 5.351820 3.263014 4.533747 5.380498 5.234022 5.951207 5.516250 4.408430 5.302771 6.004899 5.637272 6.919311 5.758941 6.975761 5.471263 3.267647 6.062203 7.770063 6.119278 7.793963 6.494685 1.101392 7.201009 2.201190 6.303262 6.400179 4.204343 5.983334 7.219814 6.168895 7.290155 6.668254 8.612529 6.755326 8.643654 6.395082 7.204004 1.803541 0.000000 2.806817 5.734319 2.921272 4.482544 8.518130 7.480169 7.728889 5.094095 6.580945 5.026021 7.389494 4.380680 7.538658 6.226321 7.241901 4.175364 8.892810 6.641359 3.062802 4.684532 8.636767 4.772170 9.384844 6.014749 2.183324 6.556056 1.102705 6.289664 4.941069 8.328211 5.138824 6.813954 3.385854 9.680419 7.669439 9.255034 4.566943 10.469290 6.684870 3.111910 2.515599 6.680235 7.544644 0.000000 2.707938 5.220541 4.031795 4.084212 8.399892 7.218017 7.672146 5.719591 7.082681 5.688434 7.702907 4.650251 7.919693 6.698859 7.777307 5.107083 9.229296 7.116381 3.602247 4.417604 9.099702 5.641365 9.762014 6.643429 2.181414 5.692231 1.103075 5.080826 5.862421 8.694511 5.331655 7.437887 4.586631 9.953683 8.033254 9.736536 5.576756 10.815235 7.276548 2.555075 3.107838 5.859846 6.716895 1.793188 0.000000 3.442333 6.535658 4.194847 5.634160 9.931602 8.707258 9.128565 6.579023 7.989920 6.689547 8.943778 5.590299 9.007979 7.876052 8.497400 5.940819 10.310354 8.327136 4.211176 5.757986 9.860181 6.525412 10.698843 7.724939 2.167016 7.200726 1.105809 6.575815 6.427690 9.930976 6.142601 7.958288 5.150207 11.129394 9.323970 10.374472 6.271706 11.758309 8.349518 2.532592 2.564080 7.488008 8.157792 1.788915 1.791694 0.000000 3.705707 2.789085 5.773237 2.889477 6.460028 4.825461 5.776890 5.648894 6.313248 5.873303 6.557539 4.335621 6.715619 6.297366 6.980528 6.224924 7.679288 6.964598 4.584415 3.044416 7.903418 6.893319 8.224429 7.236529 4.580356 2.180371 4.852621 1.102976 6.393926 7.553948 4.629021 7.022609 6.289925 8.202995 7.520695 8.573916 7.413737 9.090897 7.967056 4.379318 5.581760 2.525406 3.112192 5.402690 4.094881 5.676463 0.000000 4.109218 2.724797 6.233934 4.040265 7.263223 5.270382 6.425009 6.095958 6.480382 6.711186 7.177278 4.656865 6.983571 7.192541 6.806161 7.268717 7.722831 8.095058 5.013632 3.631773 7.554337 8.155722 7.986560 8.535583 5.006066 2.185483 5.734249 1.103845 6.778936 8.196654 4.513857 6.762638 7.246798 8.318445 8.642192 8.039007 8.753596 8.746237 9.368883 4.558078 5.853224 3.113041 2.554539 6.398248 5.205973 6.488092 1.795222 0.000000 5.297284 3.441895 7.333850 4.163077 6.679233 5.015376 6.120495 6.795877 7.128210 7.086153 7.197291 5.563833 7.312517 7.264514 7.696181 7.657769 8.023032 7.944491 6.097532 4.197879 8.365551 8.299070 8.518925 8.429371 6.225975 2.167106 6.611948 1.106027 7.648091 8.105524 5.640072 7.866350 7.846888 8.409782 8.311876 8.985868 8.919047 9.233682 9.125628 5.888857 7.182758 2.557153 2.545461 7.188907 5.850532 7.391196 1.789691 1.791285 0.000000 C21H21NO6 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 0 362.2277999999997 AuxInfo=1/0/N:27,28,25,26,21,22,23,24,15,16,17,18,9,10,13,14,8,12,11,19,20,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1,26.1/rA:49OOO1O1O1O1NCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7;s8;s9s11;s10s11;s9;s10;s13;s14;s1s3s12;s2s4s12;s15;s16;s17s21;s18s22;s1;s2;s25;s26;s8;s11;s12;s15;s16;s17;s18;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2245377 0.1518602 0.1404412 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= 22155 NPrTT= 114177 LenC2= 19299 LenP2D= 59534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 309 309 310 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1316.56286185318 -1315.84196007024 0.720901782935 -1314.52174446703 1.320215603210 -1316.80388505176 -2.282140584729 -1316.51315807758 0.290726974185 -1317.15211474333 -0.638956665749 -1317.20328311329 -0.051168369964 -1317.21568641120 -0.012403297911 -1317.21728291305 -0.001596501850 -1317.21758408447 -0.000301171418 -1317.21764012356 -0.000056039090 -1317.21765642112 -0.000016297555 -1317.21766445521 -0.000008034098 -1317.21725486339 0.000409591821 -1317.21725798764 -0.000003124245 -1317.21723954102 0.000018446621 -1317.21726070756 -0.000021166544 -1317.21726466184 -0.000003954280 -1317.21726479535 -0.000000133512 -1317.21726480500 -0.000000009646 -1317.21726480530 -0.000000000301 -1317.21726480537 -0.000000000068 -1317.21726480532 0.000000000042 -1317.21726481 23 1.311017053079e+03 -8.581024906493e+03 3.200646335411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 939523280 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= 760000000 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= 2.23D-14 1.00D-09 XBig12= 4.90D+02 8.48D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 3.16D+02 6.61D+00. 147 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 8.61D-01 1.04D-01. 147 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 3.79D-04 1.27D-03. 110 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 7.05D-08 2.29D-05. 14 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.24D-11 2.48D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.13D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 715 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.882 19.972 257.230 -14.839 28.001 215.687 477.121 19.887 508.479 -82.449 85.279 422.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12028.600S 2018-04-10T11:12:31.000+02:00 -18.81814 -18.80352 -18.80179 -18.79795 -18.77549 -18.75315 -14.19982 -10.04503 -10.02604 -9.97043 -9.96586 -9.94539 -9.94281 -9.93563 -9.93100 -9.93050 -9.92592 -9.92471 -9.91955 -9.91911 -9.91767 -9.91665 -9.90925 -9.90911 -9.90856 -9.90352 -9.89947 -9.88544 -1.10931 -1.02280 -0.99977 -0.95747 -0.94470 -0.92403 -0.81717 -0.78370 -0.76115 -0.74596 -0.71811 -0.69876 -0.68808 -0.68140 -0.67737 -0.66155 -0.62020 -0.59901 -0.58024 -0.57760 -0.56186 -0.54872 -0.54150 -0.51702 -0.50533 -0.49035 -0.48695 -0.47430 -0.46809 -0.46520 -0.45428 -0.44316 -0.44056 -0.43547 -0.42117 -0.41506 -0.41487 -0.41219 -0.40990 -0.40622 -0.39971 -0.39301 -0.38136 -0.37852 -0.37374 -0.36844 -0.36448 -0.35834 -0.35363 -0.34701 -0.34397 -0.33760 -0.33436 -0.33157 -0.32860 -0.31781 -0.31617 -0.31416 -0.30297 -0.29773 -0.29290 -0.28475 -0.27092 -0.26912 -0.26150 -0.24921 -0.24542 -0.24317 -0.23413 -0.23185 -0.22858 -0.22374 -0.21364 -0.12160 -0.06921 -0.06251 -0.05265 -0.04500 -0.03978 -0.03540 0.03830 0.04474 0.06617 0.07670 0.08271 0.08486 0.08899 0.09441 0.10373 0.10541 0.11137 0.11892 0.12069 0.12187 0.12670 0.12956 0.13218 0.13540 0.14228 0.14452 0.14823 0.14991 0.15279 0.16285 0.16926 0.17060 0.17410 0.18090 0.18341 0.18548 0.19228 0.19513 0.19885 0.20313 0.20714 0.21065 0.21715 0.22092 0.22457 0.22712 0.23162 0.24395 0.25069 0.25153 0.25536 0.26458 0.26639 0.27375 0.27497 0.27993 0.28142 0.28352 0.28675 0.29439 0.29929 0.30723 0.30839 0.31534 0.31873 0.32041 0.32592 0.33174 0.33651 0.34152 0.34712 0.35436 0.35964 0.36161 0.36629 0.36869 0.37324 0.37495 0.37760 0.38474 0.38754 0.40023 0.40231 0.40388 0.41137 0.41771 0.42597 0.42884 0.43783 0.44748 0.45077 0.45298 0.45979 0.46429 0.47791 0.48062 0.48784 0.49605 0.49822 0.51164 0.51773 0.52276 0.53219 0.53552 0.54380 0.55806 0.55942 0.56460 0.57284 0.57964 0.58706 0.61794 0.62150 0.62571 0.63034 0.63747 0.64112 0.66671 0.67516 0.68070 0.69096 0.69374 0.69753 0.71447 0.73026 0.74217 0.75328 0.76489 0.77683 0.78948 0.79164 0.81791 0.82812 0.83431 0.83984 0.85343 0.86252 0.86972 0.87753 0.88673 0.89684 0.90296 0.91501 0.92659 0.93337 0.94756 0.95213 0.96185 0.96954 0.98569 0.98859 0.99567 0.99800 1.00835 1.02663 1.03510 1.04728 1.05675 1.06721 1.07642 1.08642 1.09053 1.10224 1.10632 1.11832 1.13799 1.14665 1.16135 1.17382 1.18407 1.19003 1.20810 1.22745 1.24656 1.27040 1.27673 1.29335 1.30746 1.36576 1.37962 1.39065 1.41157 1.46266 1.47228 1.50441 1.53651 1.65006 1.70064 1.73841 1.75816 1.81893 1.82138 22.28686 22.39914 22.41689 22.48369 22.50461 22.51069 22.53234 22.57301 22.58437 22.58771 22.60685 22.63096 22.66388 22.67496 22.68502 22.69912 22.71977 22.72623 22.74962 22.78623 22.80116 31.30450 41.47012 41.50691 41.54102 41.55483 41.56408 41.59538 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.251797 -0.265728 -0.249239 -0.223119 -0.199888 -0.186943 0.129919 -0.420256 0.345904 0.349589 -0.579928 -0.344508 0.324132 0.344166 -0.407961 -0.399535 -0.396444 -0.397729 0.246101 0.263382 -0.243215 -0.241131 -0.247490 -0.247145 -0.263422 -0.251436 -0.657324 -0.675025 0.275115 0.277399 0.305253 0.245951 0.274853 0.249814 0.266037 0.232448 0.228414 0.234296 0.230612 0.227405 0.235297 0.252257 0.222937 0.245511 0.239309 0.217283 0.248610 0.222098 0.215169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.251797 -0.265728 -0.249239 -0.223119 -0.199888 -0.186943 0.129919 -0.145141 0.345904 0.349589 -0.302529 -0.039256 0.324132 0.344166 -0.162009 -0.124683 -0.146629 -0.131692 0.246101 0.263382 -0.010767 -0.012717 -0.013194 -0.016532 0.199281 0.223758 0.044779 0.010851 0.00000 7.01601814e-01 -4.70575387e-01 -9.94537387e-01 2.67881609e+02 1.99715262e+01 2.57229509e+02 -1.48393185e+01 2.80014722e+01 2.15687182e+02 -12.8915 -5.2590 0.0005 0.0007 0.0008 5.5144 13.5171 19.0279 29.8544 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 12.9418 18.7220 29.8489 43.8287 47.1664 56.5884 71.1429 77.3839 81.4302 86.1270 93.7574 107.7232 112.9438 130.2771 142.4587 152.2966 178.6993 198.0533 216.2260 228.1634 244.8137 272.4580 282.6239 298.7245 314.2307 344.2445 350.1695 363.8326 378.6187 393.8048 430.8896 439.5659 461.1385 465.7744 509.3905 526.3217 552.9362 582.9851 607.4739 620.5760 640.8098 647.0240 658.1811 687.4362 708.4108 734.0119 739.5703 749.3433 753.9597 764.8804 774.4081 794.7321 805.5806 811.5601 818.2671 825.4551 840.1820 873.8566 880.3177 890.7951 896.8443 923.0062 950.1014 958.7625 965.7511 992.5749 995.0622 997.6055 1015.3068 1035.2185 1040.3512 1047.9135 1090.6519 1094.5123 1097.2189 1107.0234 1129.4937 1152.3953 1157.5637 1159.2299 1167.1057 1177.8361 1179.6736 1191.6651 1201.4348 1207.8867 1217.0870 1219.5918 1229.8246 1254.5553 1261.0599 1275.2260 1275.6367 1290.3959 1318.8925 1334.2303 1350.4046 1352.9544 1358.9736 1387.9721 1390.9901 1393.0335 1393.7182 1432.8779 1438.6169 1450.1595 1458.1491 1459.0360 1461.7581 1462.7292 1483.1170 1483.9062 1489.7230 1494.5840 1587.3582 1604.8489 1611.9850 1618.7604 1623.4991 1644.8683 2979.8196 2991.0811 2995.8281 3010.9209 3032.3971 3044.2539 3047.6565 3086.3867 3091.4630 3095.4832 3097.6446 3113.4226 3120.3843 3123.1973 3126.5962 3127.9877 3137.7071 3142.1673 3154.7991 3164.3583 3167.2996 5.4693 3.7914 4.3075 4.5927 3.5798 4.5311 3.8872 5.2750 4.7017 5.9491 7.1329 5.8707 7.0807 3.8618 4.2639 5.7795 1.9106 3.2947 1.4781 1.9241 5.0817 5.5775 4.2233 3.3849 3.2703 5.2287 6.2844 6.9450 5.6516 4.1227 3.9122 3.7849 3.5491 3.9447 4.0746 6.1605 6.9056 4.4585 6.2828 5.6293 5.1607 5.6697 6.3102 4.8543 3.9089 4.2211 2.2410 5.3234 4.2019 1.4058 2.1212 2.4199 2.9055 1.7301 1.5435 3.5310 2.8315 4.2321 1.4666 1.8955 3.6186 5.0310 2.7956 1.5332 1.4442 1.3523 1.8097 1.7845 3.0992 3.8973 2.4384 2.2905 2.3829 2.2678 2.1689 2.5626 1.9384 2.8318 1.7563 1.7378 3.3462 1.0670 1.0775 2.6154 1.5087 2.0273 1.5573 1.6432 1.4889 2.1883 1.5207 1.1206 1.1242 1.4701 1.9410 1.9137 1.3761 1.2912 1.4100 1.2390 9.1408 4.3790 1.2325 4.7913 2.4541 2.6329 1.0816 1.0953 1.0605 1.0445 1.0536 1.0531 2.4144 2.5712 6.5178 7.7153 6.2560 6.5246 9.2628 8.9853 1.0823 1.0358 1.0363 1.0811 1.0597 1.0594 1.0856 1.0973 1.0979 1.1017 1.1025 1.0882 1.0895 1.1062 1.1081 1.0859 1.0903 1.0924 1.0942 1.1003 1.1002 0.0005 0.0008 0.0023 0.0052 0.0047 0.0085 0.0116 0.0186 0.0184 0.0260 0.0369 0.0401 0.0532 0.0386 0.0510 0.0790 0.0359 0.0761 0.0407 0.0590 0.1794 0.2439 0.1988 0.1780 0.1903 0.3651 0.4540 0.5417 0.4773 0.3767 0.4280 0.4309 0.4447 0.5042 0.6229 1.0055 1.2440 0.8928 1.3660 1.2773 1.2486 1.3985 1.6106 1.3516 1.1558 1.3399 0.7222 1.7612 1.4073 0.4846 0.7495 0.9005 1.1110 0.6714 0.6089 1.4176 1.1776 1.9041 0.6696 0.8862 1.7148 2.5253 1.4868 0.8303 0.7936 0.7849 1.0557 1.0464 1.8823 2.4608 1.5550 1.4819 1.6700 1.6007 1.5384 1.8503 1.4570 2.2158 1.3865 1.3759 2.6855 0.8721 0.8835 2.1883 1.2830 1.7427 1.3592 1.4400 1.3268 2.0293 1.4249 1.0737 1.0778 1.4422 1.9892 2.0072 1.4785 1.3926 1.5342 1.4063 10.4204 5.0067 1.4105 5.7959 2.9924 3.2623 1.3549 1.3738 1.3350 1.3167 1.3654 1.3662 3.1570 3.3839 9.6762 11.7076 9.5778 10.0733 14.3846 14.3234 5.6624 5.4599 5.4798 5.7746 5.7414 5.7843 5.9409 6.1585 6.1824 6.2195 6.2330 6.2148 6.2500 6.3576 6.3822 6.2597 6.3245 6.3548 6.4165 6.4912 6.5028 0.3891 0.3436 0.9446 0.5279 0.5214 1.0555 1.5421 0.9888 0.8483 0.4690 3.2277 0.9958 2.2358 1.3500 1.5697 0.8363 1.4357 2.0143 2.6428 1.4468 0.9438 0.4094 3.8923 4.2741 22.0113 6.0522 0.8264 1.4434 0.5486 2.4461 6.5256 4.0416 1.4333 2.8899 0.1371 4.1784 5.5551 33.0032 2.2388 3.1826 28.0496 15.1668 0.2748 20.7765 19.8482 2.6398 31.5771 12.2047 7.2244 1.6772 47.4294 3.7589 8.9980 18.3212 3.3738 5.2203 7.2662 13.1095 0.4257 2.2281 5.3852 0.5645 1.4581 0.7242 2.7560 0.4785 9.7852 6.9362 69.7842 48.3662 3.6511 20.9396 22.6790 73.7036 19.6757 128.8587 19.5583 249.5691 50.0534 53.5493 28.1903 1.1978 0.1581 14.7749 11.9861 29.3959 24.2151 70.6171 60.2307 65.9983 59.2038 2.9625 6.9960 0.7212 42.2791 25.6656 0.3986 1.0786 16.5949 18.9288 6.3208 0.7214 23.7496 107.2676 48.5095 4.2181 11.0612 16.9112 10.1024 12.0628 6.2592 23.1742 26.0204 5.7612 0.5704 6.4968 4.9236 15.3697 132.4219 141.1308 6.0300 23.1621 15.3650 4.5660 32.0533 16.2221 5.3769 33.7662 33.7121 8.0642 3.2030 10.6877 2.7556 27.3110 23.6605 0.3946 10.1529 16.7677 9.6682 31.8301 22.8035 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.08 0.12 0.02 -0.08 -0.07 0.01 -0.07 -0.02 -0.16 -0.08 0.00 0.24 0.05 0.07 -0.04 -0.11 -0.05 0.09 -0.02 0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.02 -0.01 -0.04 0.04 0.00 0.02 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.04 0.00 -0.01 -0.06 0.01 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