Gaussian 09 GINC-KIMIK2024 CBGUSER 000214448 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27474.inp" -scrdir="/scratch/" chk=000214448.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 000214448 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 10 11 4 5 8 10 12 6 25 26 7 27 28 7 29 30 31 32 9 33 34 10 35 36 12 13 14 15 16 17 18 19 37 20 38 21 39 22 40 23 41 23 42 24 43 24 44 45 46 1.4152 1.4075 1.5016 1.5019 1.4971 1.3248 1.4202 1.5448 1.1042 1.1115 1.5453 1.111 1.1045 1.5396 1.1025 1.1016 1.1016 1.1026 1.543 1.1122 1.1118 1.4768 1.1139 1.1153 1.3869 1.4522 1.4619 1.406 1.4063 1.4055 1.4056 1.3963 1.0911 1.3962 1.0906 1.3967 1.0911 1.3965 1.0898 1.399 1.0893 1.3989 1.0891 1.3987 1.0888 1.3989 1.0887 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 8 8 8 10 10 35 1 1 3 1 1 12 3 3 11 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 4 4 4 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 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 11 5 8 8 12 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 3 9 9 12 13 13 11 14 14 15 16 16 17 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 23 42 42 24 43 43 24 44 44 20 45 45 22 46 46 105.0213 105.0031 112.148 112.3411 106.6575 108.2276 112.2592 106.3244 112.2906 110.7088 106.8774 108.2369 106.4795 112.1637 110.7233 112.0692 107.0367 105.7917 111.0912 111.1252 110.9628 111.5271 106.4294 105.8811 111.0807 111.0632 111.5105 110.9737 106.4165 107.5638 113.7545 109.6485 110.1255 109.2644 106.4336 111.0935 110.3556 109.7646 109.6878 110.6477 105.1315 111.8929 115.091 133.0157 107.9617 115.3135 136.7169 108.46 121.1055 130.4292 120.0266 120.0676 119.9041 120.0358 120.1581 119.8037 119.7675 120.0371 120.195 119.8697 119.5991 120.5308 119.894 119.6177 120.4857 119.8849 120.0374 120.076 120.2727 119.7509 119.9761 120.1715 119.8274 120.0011 120.2314 119.7816 119.9867 120.2425 119.7851 119.972 120.0118 119.991 119.997 119.9383 120.0333 120.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 12 12 10 10 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 8 8 35 35 36 36 1 1 13 13 1 1 12 12 3 3 11 11 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 9 12 13 6 25 26 6 25 26 7 27 28 7 27 28 9 33 34 9 33 34 1 9 11 14 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 35 36 10 35 36 10 35 36 1 3 1 3 1 3 3 14 3 14 15 16 15 16 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 20 45 20 45 19 45 19 45 22 46 22 46 21 46 21 46 -0.2007 179.5855 0.6405 -178.5093 -25.852 -150.3437 93.1205 96.4223 -28.0694 -144.6052 25.4771 -93.601 149.6285 -96.6719 144.25 27.4795 155.9524 -81.7978 37.2365 -86.0487 36.2011 155.2354 -0.3092 179.9556 0.7147 -178.536 16.3755 -104.1265 137.5791 140.8485 20.3465 -97.9479 -99.7833 139.7147 21.4203 -15.4349 -136.6489 105.1196 100.924 -20.2899 -138.5214 -139.6429 99.1432 -19.0884 -0.5566 120.3793 -121.1694 120.029 -119.0351 -0.5837 -121.4998 -0.5639 117.8874 -179.0275 59.0848 -56.3297 56.5019 -65.3857 179.1998 -60.0652 178.0472 62.6326 128.3416 -51.9297 -109.3825 70.3461 6.1551 -174.1163 -0.8452 178.312 178.0339 -2.8089 148.4506 -31.0778 -30.3698 150.1018 -37.696 141.7396 143.2377 -37.3267 179.864 -0.367 -0.6068 179.1622 -179.9329 0.2958 0.5381 -179.2333 -179.7701 0.8063 0.7923 -178.6313 179.8118 -0.6733 -0.7513 178.7636 0.2644 -179.9169 -179.5042 0.3145 -0.1259 179.925 179.6433 -0.3058 -0.281 179.9138 179.1376 -0.6676 0.1989 179.9585 -179.3159 0.4437 0.1482 179.9958 -179.6701 0.1776 -0.2178 179.9345 179.7312 -0.1165 -0.2733 -179.9959 179.5315 -0.1911 0.3146 -179.9628 -179.4446 0.278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14440 LenP2D= 44467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00232 0.00519 0.00537 0.00651 0.00892 0.01523 0.01581 0.01707 0.01802 0.01846 0.01959 0.02026 0.02045 0.02068 0.02077 0.02079 0.02102 0.02102 0.02103 0.02105 0.02109 0.02113 0.02115 0.02120 0.02121 0.02123 0.02127 0.02156 0.02224 0.03422 0.03791 0.03869 0.04206 0.04274 0.04902 0.04995 0.05262 0.05386 0.05472 0.05576 0.05795 0.06062 0.06349 0.06884 0.07063 0.08304 0.08558 0.08823 0.09191 0.09475 0.09609 0.11681 0.12507 0.12999 0.14550 0.15919 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16034 0.18479 0.20759 0.21644 0.21978 0.21999 0.22003 0.22031 0.22552 0.23325 0.23422 0.23829 0.24371 0.24967 0.24995 0.25148 0.25964 0.26685 0.27729 0.28202 0.28704 0.30655 0.31156 0.32028 0.32177 0.32394 0.32411 0.32463 0.32627 0.32865 0.33209 0.33231 0.33401 0.33439 0.33475 0.33506 0.34417 0.34689 0.34742 0.34785 0.34899 0.34916 0.34951 0.34959 0.34972 0.35033 0.35537 0.36208 0.37147 0.38473 0.39865 0.40708 0.41399 0.41569 0.41615 0.41793 0.44692 0.44973 0.45218 0.45312 0.45680 0.45901 0.45936 0.46258 0.47770 0.49343 0.58590 RFO step: Lambda=-1.16174609D-07. 1 2 3 0.00210513 0.00000240 0.00000000 0.00000258 0.00000213 0.00000213 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 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 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 2.67721 2.69943 2.81963 2.82535 2.80970 2.50333 2.69519 2.95880 2.08475 2.09265 2.97245 2.09055 2.08510 2.95652 2.08762 2.08662 2.08679 2.08633 2.93587 2.10619 2.08881 2.82345 2.09127 2.08315 2.64642 2.76953 2.78795 2.69042 2.69130 2.68775 2.68742 2.66395 2.06819 2.66425 2.06843 2.66525 2.06820 2.66569 2.06923 2.67440 2.07049 2.67330 2.07045 2.67357 2.07082 2.67404 2.07086 2.07021 2.07064 1.83746 1.79746 1.99096 1.97931 1.86105 1.85835 1.93308 1.88924 1.98380 1.91542 1.88220 1.86519 1.89440 1.93460 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1.91519 1.88220 1.86527 1.89442 1.93479 1.91926 1.96937 1.87984 1.81280 1.92754 1.95282 1.93154 1.96228 1.87751 1.82420 1.93518 1.94099 1.95343 1.93742 1.87387 1.92639 1.98394 1.88715 1.89630 1.89690 1.87073 1.95898 1.90150 1.90702 1.90810 1.91618 1.86988 1.95986 2.06039 2.26276 1.86393 2.01595 2.40153 1.90189 2.07983 2.30044 2.11692 2.09339 2.07221 2.07526 2.13535 2.07164 2.10207 2.09059 2.09032 2.10415 2.07955 2.09948 2.10536 2.06837 2.10941 2.10369 2.09264 2.08659 2.10258 2.08548 2.09506 2.10043 2.08779 2.09497 2.09960 2.08918 2.09440 2.10106 2.08718 2.09489 2.08477 2.09888 2.09951 2.08471 2.09977 2.09866 -0.01329 -3.13676 0.02750 -3.06155 -0.68719 -2.85202 1.37088 1.46589 -0.69894 -2.75923 0.63029 -1.43898 2.78291 -1.53049 2.68342 0.62212 2.77635 -1.37121 0.70359 -1.45585 0.67977 2.75458 -0.00634 3.11448 0.02428 -3.07415 0.47441 -1.59703 2.59524 2.60772 0.53628 -1.55464 -1.56654 2.64521 0.55429 -0.33364 -2.44144 1.75810 1.71937 -0.38842 -2.47207 -2.46467 1.71072 -0.37293 -0.08189 2.01372 -2.17603 1.98679 -2.20078 -0.10735 -2.19640 -0.10079 1.99265 3.08716 0.97137 -1.06617 0.90088 -1.21492 3.03072 -1.12921 3.03818 1.00064 2.15534 -0.96448 -2.01585 1.14752 0.03071 -3.08911 -0.03226 3.05876 3.03898 -0.15318 2.60881 -0.49318 -0.45816 2.72304 -0.48145 2.61303 2.71491 -0.47379 -3.12060 -0.00078 -0.01815 3.10167 3.11886 -0.01925 0.01586 -3.12225 3.12179 -0.00958 0.02557 -3.10581 -3.11772 -0.00085 -0.02315 3.09373 0.00696 3.13563 -3.11286 0.01581 -0.00235 3.13901 3.13573 -0.00610 -0.00964 3.13566 3.12150 -0.01639 0.00480 3.13477 -3.11216 0.01781 0.00681 3.14001 -3.12179 0.01141 -0.00911 3.14088 3.13272 -0.00048 -0.00911 -3.14013 3.12877 -0.00225 0.01152 -3.14064 -3.11840 0.01262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.008929 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141573e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 10 11 4 5 8 10 12 6 25 26 7 27 28 7 29 30 31 32 9 33 34 10 35 36 12 13 14 15 16 17 18 19 37 20 38 21 39 22 40 23 41 23 42 24 43 24 44 45 46 1.4167 1.4285 1.4921 1.4951 1.4868 1.3247 1.4262 1.5657 1.1032 1.1074 1.573 1.1063 1.1034 1.5645 1.1047 1.1042 1.1043 1.104 1.5536 1.1145 1.1054 1.4941 1.1067 1.1024 1.4004 1.4656 1.4753 1.4237 1.4242 1.4223 1.4221 1.4097 1.0944 1.4099 1.0946 1.4104 1.0944 1.4106 1.095 1.4152 1.0957 1.4146 1.0956 1.4148 1.0958 1.415 1.0959 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 5 10 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 8 8 8 10 10 35 1 1 3 1 1 12 3 3 11 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 2 2 2 3 4 4 4 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 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 11 5 8 8 12 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 3 9 9 12 13 13 11 14 14 15 16 16 17 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 23 42 42 24 43 43 24 44 44 20 45 45 22 46 46 105.2786 102.9867 114.0734 113.4061 106.6301 106.4754 110.7574 108.2453 113.6634 109.7458 107.8419 106.8678 108.5412 110.8442 109.9814 112.8397 107.7048 103.872 110.4464 111.8929 110.6735 112.4142 107.5691 104.5228 110.8918 111.2061 111.9141 111.0042 107.3626 110.3572 113.6636 108.1121 108.6715 108.6882 107.1987 112.2536 108.957 109.2526 109.3124 109.7859 107.1424 112.2955 118.0543 129.6403 106.7934 115.4996 137.6067 108.9689 119.1654 131.8071 121.2899 119.9413 118.7308 118.8945 122.3603 118.6919 120.4395 119.7793 119.7694 120.5579 119.1501 120.2917 120.6313 118.5034 120.8627 120.5339 119.9026 119.5485 120.4683 119.4882 120.0393 120.3457 119.6211 120.0332 120.2985 119.7003 120.0008 120.3841 119.5829 120.0296 119.4487 120.2574 120.2922 119.4426 120.3085 120.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 12 12 10 10 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 8 8 35 35 36 36 1 1 13 13 1 1 12 12 3 3 11 11 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 37 37 13 13 38 38 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 3 9 12 13 6 25 26 6 25 26 7 27 28 7 27 28 9 33 34 9 33 34 1 9 11 14 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 35 36 10 35 36 10 35 36 1 3 1 3 1 3 3 14 3 14 15 16 15 16 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 24 43 24 43 24 44 24 44 20 45 20 45 19 45 19 45 22 46 22 46 21 46 21 -0.8025 -179.7647 1.6215 -175.3853 -39.3459 -163.3805 78.5884 83.9898 -40.0448 -158.0759 36.1253 -82.4505 159.455 -87.6528 153.7714 35.6769 159.0363 -78.5917 40.2893 -83.4739 38.8981 157.7791 -0.3447 178.466 1.403 -176.1366 27.1271 -91.5693 148.6285 149.3431 30.6467 -89.1555 -89.8123 151.4913 31.6891 -19.1648 -139.9313 100.6811 98.4687 -22.2978 -141.6855 -141.2488 97.9846 -21.403 -4.6316 115.4526 -124.6129 113.9086 -126.0071 -6.0726 -125.7843 -5.7 114.2344 176.8622 55.6389 -61.11 51.6032 -69.6202 173.6309 -64.7427 174.034 57.2851 123.4903 -55.2627 -115.4906 65.7563 1.7666 -176.9865 -1.8852 175.2321 174.1063 -8.7763 149.4092 -28.3214 -26.3386 155.9307 -27.4304 149.8771 155.6917 -27.0007 -178.7988 -0.0497 -1.0414 177.7078 178.697 -1.1062 0.9085 -178.8947 178.8699 -0.5473 1.4625 -177.9547 -178.6352 -0.0524 -1.3224 177.2604 0.4008 179.6582 -178.3485 0.909 -0.1322 179.8521 179.6688 -0.347 -0.5514 179.6597 178.8519 -0.9369 0.2723 179.6079 -178.3155 1.0201 0.3899 179.909 -178.8634 0.6557 -0.5237 179.9574 179.4922 -0.0267 -0.5217 -179.918 179.2666 -0.1297 0.6607 -179.9426 -178.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.751769 0.000000 2.270738 4.561405 0.000000 5.852293 1.501647 5.606400 0.000000 5.636747 1.501925 5.087073 2.382943 0.000000 6.906895 2.468302 6.199526 1.544792 2.461817 0.000000 6.794786 2.469086 5.909915 2.459960 1.545302 1.539639 0.000000 3.596249 1.497085 3.148105 2.488226 2.491274 3.321058 3.327115 0.000000 2.440526 2.452829 2.570119 3.772338 3.198684 4.707892 4.428781 1.543022 0.000000 1.415207 3.774935 1.324847 4.933313 4.493944 5.786486 5.555820 2.490367 1.476771 0.000000 1.407459 5.914765 2.277711 6.948426 6.730084 7.882944 7.765375 4.600114 3.614202 2.239697 0.000000 2.260162 5.822240 1.420244 6.821396 6.459199 7.513758 7.310892 4.392669 3.668783 2.202507 1.386894 0.000000 2.416113 7.129035 3.723026 8.126463 8.024874 9.171387 9.118819 5.888326 4.841974 3.593862 1.452187 2.639061 0.000000 3.698170 7.019638 2.509855 7.930457 7.552208 8.455056 8.235943 5.555843 5.013151 3.589330 2.586541 1.461872 3.394501 0.000000 3.653000 8.356578 4.518669 9.398005 9.139682 10.357847 10.213268 7.072936 6.001747 4.670323 2.475704 3.226186 1.406003 3.444909 0.000000 2.838532 7.290722 4.659919 8.184031 8.351931 9.394529 9.494041 6.198077 5.187701 4.203393 2.476481 3.797103 1.406312 4.678407 2.434359 0.000000 4.676658 7.393353 3.003727 8.338120 7.664317 8.636727 8.231611 5.991852 5.530966 4.253846 3.747791 2.483794 4.640355 1.405465 4.542033 5.976120 0.000000 4.445640 8.040539 3.700953 8.828182 8.719440 9.420903 9.363004 6.552596 6.075301 4.627432 3.156001 2.485464 3.458600 1.405630 3.253972 4.617367 2.432069 0.000000 4.792680 9.536822 5.889599 10.548446 10.382907 11.588333 11.496910 8.301574 7.205146 5.943658 3.752834 4.603264 2.424057 4.739145 1.396340 2.800415 5.812838 4.295870 0.000000 4.208355 8.622702 5.998600 9.488271 9.699878 10.740255 10.866039 7.573823 6.545863 5.586233 3.754084 5.018780 2.425457 5.695861 2.802658 1.396201 6.986572 5.399020 2.423240 0.000000 6.000077 8.680209 4.367721 9.547789 8.909337 9.745552 9.355215 7.276192 6.907365 5.632848 4.953539 3.763031 5.639898 2.425467 5.285384 6.983176 1.396717 2.800289 6.395086 7.851223 0.000000 5.822375 9.234956 4.871238 9.976299 9.827659 10.443406 10.360165 7.742124 7.348352 5.918579 4.524137 3.763893 4.719920 2.425320 4.235292 5.867750 2.800071 1.396510 5.062620 6.485518 2.422004 0.000000 5.017591 9.657135 6.518114 10.591371 10.636393 11.763421 11.794536 8.521921 7.440676 6.328433 4.251880 5.346782 2.799694 5.722272 2.424170 2.422747 6.919053 5.265527 1.399017 1.398934 7.598226 6.137797 0.000000 6.483828 9.523468 5.142853 10.305896 9.916042 10.595250 10.360612 8.062095 7.709885 6.341883 5.269609 4.263325 5.674618 2.801454 5.157634 6.939160 2.423715 2.423820 6.068769 7.635160 1.398694 1.398866 7.256271 0.000000 5.663125 2.174974 5.475033 1.104240 3.325055 2.213544 3.356113 2.576477 3.927385 4.856457 6.664434 6.563480 7.780778 7.626071 9.072378 7.773708 8.154926 8.381254 10.182252 9.050293 9.322533 9.519710 10.174950 9.951180 0.000000 6.422192 2.104466 6.474103 1.111541 2.874662 2.199159 3.058463 3.336064 4.379982 5.651072 7.621002 7.646329 8.706391 8.834918 10.023870 8.619799 9.302280 9.714352 11.107645 9.865347 10.547645 10.910757 11.039320 11.294402 1.779766 0.000000 6.174498 2.106350 5.914781 2.880707 1.110974 3.069896 2.199365 3.337739 3.768626 5.173056 7.369792 7.241759 8.584321 8.409889 9.718435 8.813074 8.549543 9.587798 10.907713 10.113031 9.826723 10.738209 11.088252 10.849087 3.922186 2.956931 0.000000 5.270302 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0.75447 0.51965 0.91662 0.92489 0.78133 -0.04110 0.16696 0.22569 1.17438 0.81410 0.75446 0.51728 0.86256 0.91870 0.84165 0.05887 0.16251 0.13347 1.17438 0.81411 0.75447 0.51215 0.87391 0.90026 0.84968 0.18098 -0.00929 0.19046 1.17439 0.81413 0.75525 0.52362 0.92898 0.91200 0.77876 0.08457 0.07407 0.20196 1.17439 0.81413 0.75504 0.52336 0.87226 0.91096 0.83708 0.15070 0.10079 0.11012 0.51660 0.26635 0.51583 0.26263 0.51605 0.25658 0.51657 0.26543 0.51719 0.25329 0.51647 0.25607 0.51632 0.25572 0.51690 0.25416 0.51344 0.26807 0.51410 0.27144 0.50598 0.26004 0.50166 0.24123 0.51646 0.21585 0.51593 0.22550 0.51516 0.22358 0.51811 0.21631 0.51896 0.24653 0.51907 0.24864 0.51945 0.25018 0.51957 0.24793 0.51913 0.24737 0.51964 0.24823 -0.2042 0.1696 0.5352 0.5974 -118.2330 -134.8812 -140.3495 -3.9793 1.5908 -5.6300 12.9216 -3.7267 -9.1949 -3.9793 1.5908 -5.6300 38.1106 16.6117 -19.1801 67.4968 25.8087 9.4429 3.1427 12.3841 1.7442 4.4191 -10744.0694 -3523.4469 -609.5705 182.9899 -176.2654 358.1724 -162.9897 -204.0702 -37.1168 -2438.7528 -2018.4198 -776.9254 2.5487 -35.2671 152.4904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846927 0.000000 2.277263 4.549342 0.000000 5.959964 1.492086 5.622734 0.000000 5.712083 1.495109 5.014401 2.337589 0.000000 6.797945 2.450088 5.935667 1.565728 2.481158 0.000000 6.710004 2.464614 5.628851 2.464516 1.572955 1.564522 0.000000 3.629079 1.486827 3.163418 2.499367 2.492416 3.183588 3.228315 0.000000 2.496088 2.496281 2.551974 3.825095 3.228094 4.625362 4.355629 1.553593 0.000000 1.416716 3.828399 1.324704 5.007329 4.516114 5.644469 5.419460 2.530639 1.494105 0.000000 1.428476 5.999975 2.300829 7.050810 6.775409 7.709844 7.607336 4.643777 3.674295 2.261458 0.000000 2.271056 5.834823 1.426231 6.854893 6.411296 7.235808 7.029644 4.406279 3.681002 2.206897 1.400426 0.000000 2.447651 7.255028 3.758758 8.276548 8.110184 9.046962 9.008182 5.953168 4.923107 3.624862 1.465571 2.672202 0.000000 3.728009 6.972664 2.502309 7.894228 7.425481 8.053593 7.825964 5.530443 5.005856 3.592483 2.625332 1.475322 3.471749 0.000000 3.714216 8.492044 4.578953 9.553333 9.229976 10.221057 10.086315 7.159520 6.102264 4.726654 2.518376 3.287180 1.423709 3.562768 0.000000 2.859312 7.456646 4.713998 8.388821 8.482580 9.355184 9.467698 6.279537 5.278214 4.239284 2.501936 3.853651 1.424172 4.784157 2.450416 0.000000 4.704089 7.174832 2.917999 8.096339 7.357174 8.006885 7.591928 5.826905 5.430149 4.202809 3.820412 2.495462 4.785561 1.422296 4.784058 6.125318 0.000000 4.525556 8.103306 3.765118 8.920206 8.684795 9.118770 9.042833 6.626272 6.152591 4.699743 3.216740 2.538696 3.541501 1.422123 3.316814 4.767255 2.446943 0.000000 4.858086 9.696176 5.963277 10.735277 10.497345 11.488685 11.404990 8.401108 7.314976 6.006524 3.807101 4.682850 2.459234 4.887850 1.409704 2.822786 6.094279 4.405400 0.000000 4.242817 8.806332 6.068074 9.716914 9.848460 10.728379 10.863547 7.667625 6.645169 5.632581 3.797432 5.096540 2.461222 5.837342 2.825604 1.409858 7.193656 5.578782 2.443911 0.000000 6.052627 8.434109 4.306304 9.266048 8.553252 9.033146 8.628405 7.102831 6.812512 5.599934 5.051910 3.797328 5.826985 2.460948 5.578586 7.185319 1.410387 2.824042 6.751511 8.127476 0.000000 5.914841 9.234746 4.918381 9.991579 9.716434 10.029033 9.926072 7.770037 7.399851 5.980844 4.612759 3.825241 4.859080 2.459808 4.388407 6.071033 2.821962 1.410622 5.280683 6.742652 2.443793 0.000000 5.079467 9.844590 6.603245 10.817236 10.784160 11.726383 11.765625 8.631453 7.557348 6.394545 4.313916 5.440723 2.848629 5.887110 2.452220 2.450344 7.187728 5.433082 1.415232 1.414648 7.945621 6.405332 0.000000 6.570344 9.391727 5.144816 10.158231 9.667477 10.000643 9.749673 7.987919 7.692726 6.365591 5.380032 4.323488 5.863725 2.848857 5.417941 7.168905 2.450347 2.451818 6.402916 7.937394 1.414790 1.415040 7.607726 0.000000 5.769187 2.147126 5.618382 1.103202 3.315284 2.248359 3.413229 2.638333 3.986725 4.983115 6.811667 6.707277 7.951865 7.740244 9.267333 7.959266 8.091751 8.629960 10.392809 9.249423 9.244724 9.717071 10.393188 10.006509 0.000000 6.700176 2.118314 6.562380 1.107384 2.711443 2.202127 2.956686 3.402532 4.521803 5.830681 7.888023 7.794458 9.056641 8.898935 10.365625 9.063892 9.117717 9.936698 11.503734 10.349808 10.313959 11.042323 11.505495 11.224365 1.786609 0.000000 6.415985 2.123932 5.953247 2.752320 1.106272 3.054445 2.210717 3.386885 3.929254 5.326905 7.576451 7.326742 8.848069 8.405845 9.990738 9.124833 8.358536 9.674235 11.212731 10.450529 9.574642 10.740140 11.429956 10.704801 3.796226 2.669310 0.000000 5.296598 2.151003 4.439246 3.305579 1.103385 3.385136 2.244770 2.604132 2.890950 4.042638 6.276527 5.841707 7.629418 6.822538 8.648994 8.133242 6.666473 8.151234 9.940211 9.495978 7.871837 9.161023 10.329080 9.047041 4.167995 3.768990 1.784300 0.000000 6.638357 2.973136 5.587722 2.209158 3.190656 1.104721 2.210997 3.200121 4.721480 5.484097 7.387692 6.807144 8.731417 7.484887 9.858492 9.107707 7.424408 8.468117 11.138308 10.482325 8.363213 9.299120 11.427888 9.262109 2.454803 3.076219 3.970027 3.891499 0.000000 7.859251 3.370936 7.034842 2.227112 3.292820 1.104190 2.232571 4.248894 5.679237 6.735117 8.788245 8.324529 10.107645 9.115708 11.298610 10.366442 9.042736 10.153323 12.553508 11.724503 10.020595 11.030191 12.755901 10.979774 2.810290 2.418396 3.592872 4.265468 1.782151 0.000000 7.721705 3.336696 6.642571 3.198568 2.220916 2.226380 1.104284 4.278200 5.310966 6.431427 8.642815 8.056384 10.042842 8.828666 11.105958 10.500204 8.509914 10.072812 12.426783 11.890182 9.502102 10.920951 12.793675 10.671675 4.211704 3.370823 2.378751 2.850620 2.994002 2.399844 0.000000 6.611807 3.072777 5.191843 3.256984 2.224731 2.214695 1.104038 3.368649 4.428265 5.241439 7.332532 6.575348 8.777572 7.203361 9.752480 9.387875 6.817679 8.432557 11.113827 10.796584 7.762525 9.210120 11.595362 8.920276 4.039973 3.941945 3.056750 2.430509 2.352806 2.939123 1.779322 0.000000 4.000803 2.187033 2.844390 2.968782 2.671291 3.091556 2.970624 1.114547 2.182785 2.710178 4.737956 4.169546 6.147108 5.062926 7.224861 6.686441 5.142454 6.211099 8.543174 8.094865 6.332499 7.224806 8.933521 7.287554 3.174787 3.985767 3.737294 2.612799 2.848104 4.192109 4.059195 2.751114 0.000000 3.605046 2.110518 3.468779 2.593321 3.395997 3.451926 3.936452 1.105351 2.176221 2.809202 4.574661 4.481769 5.771643 5.596524 7.051425 5.941162 6.086267 6.509159 8.223556 7.297474 7.324832 7.677950 8.338790 8.047445 2.250135 3.515971 4.213121 3.675187 3.291602 4.431391 4.993445 4.117580 1.786775 0.000000 3.187534 2.701506 2.928238 4.171181 2.907441 4.802654 4.172217 2.180682 1.106650 2.133231 4.263426 4.137630 5.514445 5.374591 6.560967 5.983779 5.577688 6.642307 7.792995 7.314850 6.944679 7.824014 8.131390 7.962854 4.589575 4.762067 3.506623 2.260563 5.035536 5.832767 4.999443 4.212898 2.567708 3.084191 0.000000 2.542730 2.747774 3.403949 3.994262 3.695008 5.092044 4.972058 2.181340 1.102353 2.136023 3.928076 4.294787 4.947074 5.716906 6.221696 5.012011 6.310141 6.747003 7.300540 6.304373 7.707550 8.068143 7.345509 8.496528 4.054757 4.496541 4.161997 3.527831 5.306254 6.067882 5.867398 5.237338 3.090744 2.481962 1.777356 0.000000 4.057471 8.622783 4.378440 9.719057 9.215624 10.237583 9.990350 7.260077 6.232841 4.797737 2.745163 3.046926 2.184608 2.967458 1.094442 3.444565 4.012276 2.765420 2.171898 3.919722 4.692367 3.686083 3.440907 4.560130 9.511638 10.581243 10.021881 8.551018 9.837706 11.328831 10.987295 9.549701 7.171611 7.264381 6.575323 6.525031 0.000000 2.538591 6.702569 4.614015 7.563526 7.830485 8.631622 8.840599 5.620503 4.704868 3.897058 2.707179 4.044987 2.178295 5.173377 3.440553 1.094566 6.474051 5.320193 3.917312 2.177739 7.630702 6.680921 3.443232 7.726870 7.091601 8.180545 8.424502 7.593787 8.441299 9.604949 9.864498 8.866303 6.162614 5.198018 5.508053 4.291719 4.347596 0.000000 4.612810 6.508772 2.571176 7.495041 6.522653 7.341822 6.767089 5.266845 4.876398 3.844177 4.023001 2.677867 5.178791 2.169428 5.343741 6.474183 1.094446 3.432543 6.708371 7.637891 2.184187 3.916141 7.746355 3.447012 7.624854 8.483636 7.499891 5.764577 6.848714 8.377939 7.632675 5.972108 4.529772 5.704013 4.854825 5.837794 4.623491 6.704105 0.000000 4.312337 8.232405 4.099087 9.014781 8.975636 9.372234 9.422221 6.753102 6.234738 4.778679 2.973515 2.773605 2.942699 2.184963 2.768424 3.992296 3.442464 1.094991 3.709871 4.694378 3.918631 2.170794 4.581180 3.439692 8.620513 9.995925 9.930694 8.514204 8.742910 10.400106 10.486001 8.915071 6.495845 6.494751 6.849074 6.670547 2.557992 4.592077 4.339387 0.000000 5.816869 10.636607 6.706746 11.700426 11.367174 12.388933 12.245900 9.322135 8.226628 6.880417 4.685751 5.379589 3.447926 5.344136 2.169865 3.918362 6.422814 4.736491 1.095655 3.438737 6.892790 5.360332 2.180776 6.424308 11.384772 12.491404 12.097915 10.753821 12.011672 13.464165 13.256725 11.893260 9.391457 9.189188 8.636303 8.273287 2.492484 5.012845 7.101636 4.153377 0.000000 4.887579 9.157937 6.871987 9.992432 10.284066 11.109719 11.336973 8.120391 7.146287 6.293718 4.671780 6.010712 3.450409 6.830148 3.921225 2.171424 8.198719 6.574973 3.438826 1.095636 9.159364 7.742249 2.180171 8.964410 9.468030 10.544520 10.818420 10.016465 10.909638 12.060887 12.351195 11.361801 8.656003 7.671990 7.859997 6.661193 5.015288 2.503509 8.611013 5.649868 4.347462 0.000000 6.867135 8.799993 4.948891 9.615691 8.744130 9.227724 8.704962 7.562498 7.345292 6.261011 5.973542 4.667468 6.822843 3.450414 6.575664 8.193029 2.172914 3.919849 7.750265 9.160137 1.095829 3.438650 8.971956 2.180109 9.689722 10.653207 9.752034 8.026632 8.568600 10.174070 9.492748 7.760562 6.700578 7.888634 7.351758 8.307458 5.649096 8.608331 2.514839 5.014366 7.847622 10.196279 0.000000 6.649830 10.126099 5.875372 10.826826 10.686523 10.900158 10.886822 8.647945 8.293091 6.857948 5.304510 4.707524 5.307696 3.448802 4.709227 6.392510 3.917699 2.171876 5.351557 6.877941 3.438761 1.095851 6.420557 2.180662 10.474721 11.876908 11.711548 10.170877 10.134810 11.882433 11.898287 10.190851 8.146054 8.460882 8.782600 8.894290 4.118024 7.065634 5.011746 2.491688 5.315227 7.834726 4.347283 0.000000 6.143711 10.875516 7.697961 11.832124 11.834737 12.776561 12.836987 9.687691 8.607360 7.475801 5.409409 6.523579 3.944138 6.903883 3.444509 3.443368 8.187516 6.352560 2.182996 2.182842 8.869052 7.213140 1.095510 8.438855 11.382886 12.493017 12.454555 11.387160 12.482948 13.795867 13.862465 12.682856 10.014572 9.369710 9.175223 8.344323 4.344416 4.349274 8.779673 5.480604 2.515746 2.515604 9.892168 7.109328 0.000000 7.664806 10.381636 6.210483 11.102556 10.608912 10.858024 10.602766 8.995979 8.754090 7.447815 6.460992 5.419173 6.876216 3.944588 6.329752 8.164957 3.443881 3.444619 7.202300 8.856120 2.183330 2.182888 8.432315 1.095734 10.952484 12.179660 11.655073 9.988510 10.079599 11.803953 11.492163 9.725011 8.247500 9.053626 9.000880 9.576923 5.450677 8.757227 4.355304 4.343259 7.102970 9.880694 2.515689 2.515424 9.195788 0.000000 0.3180468 0.1170379 0.0897670 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 14491 LenP2D= 44464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.74D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 268 268 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.427745596825 -996.518000247093 -0.090254650268 -996.724180653406 -0.206180406313 -996.134954364768 0.589226288638 -996.720307177643 -0.585352812875 -996.788954115912 -0.068646938269 -996.789357227567 -0.000403111655 -996.789487933768 -0.000130706201 -996.789498780651 -0.000010846883 -996.789502700274 -0.000003919622 -996.789692301435 -0.000189601161 -996.789692995764 -0.000000694330 -996.789692803302 0.000000192463 -996.789693048121 -0.000000244820 -996.789693054054 -0.000000005933 -996.789693054556 -0.000000000502 -996.789693054632 -0.000000000076 -996.789693054616 0.000000000017 -996.789693055 18 9.924663266152e+02 -6.050613486050e+03 2.195093749143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03237162e-02 6.67126270e-02 2.10553728e-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 8 7 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 1 -0.003452553 -0.001886804 0.001332294 0.009586424 0.013601327 0.013971533 -0.006908458 0.004344162 -0.002551348 -0.005788632 -0.015205439 -0.005004521 -0.003088255 -0.014444274 -0.007900635 -0.005318244 0.004615282 0.009607533 -0.002647766 0.009618729 -0.004586408 -0.004806717 -0.005413438 -0.002768452 -0.005016859 -0.001028683 -0.005817048 0.009024134 -0.004568310 -0.002061367 0.004061453 -0.005251072 0.001857972 -0.007236847 -0.000257523 -0.003407179 -0.004917616 0.008823351 -0.000456761 -0.005871272 -0.007969470 -0.001283616 0.005243963 0.006065124 -0.003031671 -0.007168302 -0.004827943 0.001955587 -0.006916570 0.002634783 -0.004862759 0.002638121 -0.003828109 0.004417174 0.008586481 0.004736855 -0.003034929 -0.002912324 -0.008833188 0.003102052 -0.001672664 0.008431454 -0.005086904 0.006888609 -0.003084414 0.006973881 0.008972407 -0.007996430 0.001418987 0.007449494 0.008217768 0.001744756 0.002593968 -0.001151110 -0.002530440 -0.001376967 0.003118113 0.002295274 -0.000373447 0.003711864 -0.000137696 0.002270239 -0.002251006 0.001484419 0.001409276 0.000998443 0.000654291 -0.001827094 -0.000657033 0.000856473 -0.001312381 0.000005446 -0.001602742 0.001201595 0.001054476 0.000395798 0.000424965 0.001190415 -0.001279896 -0.001892806 -0.000902118 -0.004708481 -0.001099607 0.001315010 0.004272341 0.002108465 0.008150216 0.002914460 0.000270253 0.001344800 -0.001133961 -0.002345468 -0.000339880 0.000662883 -0.002123308 -0.000851553 -0.001332074 -0.000128642 -0.002609043 0.001905683 0.003919892 0.001134540 -0.001488579 -0.000731509 -0.004056255 0.001592199 -0.000185863 0.004147133 -0.002331978 0.003353285 -0.000599736 0.003525949 0.003628069 -0.003085632 0.000391508 0.003489077 0.003839171 0.001066399 0.015205439 0.004854411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.799501660390 -996.799550490645 -0.000048830255 -996.799550303923 0.000000186722 -996.799550689978 -0.000000386055 -996.799550715301 -0.000000025322 -996.799550720512 -0.000000005212 -996.799550720899 -0.000000000387 -996.799550720936 -0.000000000037 -996.799550721001 -0.000000000065 -996.799550721 9 9.917108924424e+02 -6.027200298047e+03 2.183776525839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831586 -14.001339 -13.985551 -9.988343 -9.967276 -9.942475 -9.930765 -9.922030 -9.920499 -9.913791 -9.913647 -9.911663 -9.911486 -9.911260 -9.911107 -9.910820 -9.910429 -9.906121 -9.905811 -9.905131 -9.904764 -9.901319 -9.890963 -9.890509 -1.030001 -0.848977 -0.843179 -0.787276 -0.775761 -0.739574 -0.709560 -0.689500 -0.680679 -0.677150 -0.672792 -0.648141 -0.642592 -0.591246 -0.583515 -0.557879 -0.545668 -0.541947 -0.522517 -0.516838 -0.508076 -0.501811 -0.480898 -0.461875 -0.443889 -0.432926 -0.427225 -0.419268 -0.416576 -0.409489 -0.402052 -0.396893 -0.394523 -0.384724 -0.377998 -0.374793 -0.369882 -0.369554 -0.361198 -0.346549 -0.341715 -0.332189 -0.329298 -0.326644 -0.315443 -0.309492 -0.306543 -0.304361 -0.302264 -0.298302 -0.297196 -0.295285 -0.281931 -0.275014 -0.257011 -0.234133 -0.232480 -0.228336 -0.223596 -0.188133 -0.163238 -0.078139 -0.043614 -0.039136 -0.032420 -0.021788 0.033274 0.067706 0.069117 0.090992 0.095294 0.096582 0.098124 0.101053 0.103938 0.109780 0.116690 0.118191 0.124196 0.129242 0.130244 0.134045 0.137708 0.140617 0.143313 0.144377 0.153104 0.158234 0.160666 0.162737 0.164655 0.166889 0.185419 0.187204 0.191421 0.198075 0.205718 0.208346 0.209358 0.216413 0.219305 0.221228 0.227569 0.233946 0.238248 0.249656 0.254218 0.260557 0.262461 0.270139 0.273944 0.278054 0.278526 0.282145 0.286171 0.290973 0.291761 0.293851 0.301275 0.305220 0.315268 0.317620 0.329776 0.332074 0.333512 0.339271 0.345267 0.352148 0.353904 0.355147 0.365030 0.369665 0.372431 0.373855 0.377693 0.378306 0.384394 0.387926 0.390413 0.395002 0.398567 0.401867 0.407482 0.411585 0.417776 0.420751 0.425288 0.429775 0.434739 0.437600 0.442540 0.444775 0.448915 0.454473 0.466806 0.474911 0.484329 0.492752 0.500278 0.507680 0.512346 0.520866 0.524176 0.548763 0.555792 0.566453 0.577582 0.586942 0.592525 0.611215 0.615996 0.619338 0.632503 0.639353 0.645692 0.658981 0.676961 0.684976 0.696868 0.706117 0.712057 0.727917 0.751436 0.765089 0.805863 0.816382 0.831086 0.846059 0.866736 0.871256 0.895240 0.901197 0.912391 0.917582 0.921697 0.935787 0.946527 0.951987 0.961381 0.971742 0.979933 0.986532 0.998862 1.007562 1.019082 1.028824 1.040176 1.051469 1.075392 1.083766 1.092408 1.106837 1.117572 1.128343 1.129829 1.139979 1.155557 1.176966 1.188470 1.196379 1.209276 1.220191 1.252173 1.262342 1.290119 1.306145 1.321764 1.335309 1.350648 1.408247 1.464359 1.492416 1.497790 1.504622 1.530821 1.755059 22.297173 22.421146 22.431466 22.485721 22.501605 22.547282 22.560200 22.577846 22.581680 22.597790 22.602489 22.631013 22.649045 22.666294 22.678117 22.679706 22.689286 22.696902 22.753967 22.774307 22.783508 31.533893 31.555102 41.519593 29.115007 22.045658 22.049466 15.954662 15.953527 15.952981 15.953951 15.958613 15.953870 15.958137 15.958098 15.955191 15.954519 15.955783 15.955971 15.955476 15.954682 15.955588 15.955979 15.954330 15.955752 15.954286 15.958654 15.958301 2.373566 2.160027 1.696057 1.513982 1.519490 1.576226 1.509919 1.653650 1.594441 1.582880 1.612353 1.448897 1.716644 1.543877 1.655044 1.445568 1.522532 1.531067 1.673638 1.362603 1.544741 1.546366 1.108130 1.162254 1.116254 1.253403 1.192963 1.353087 1.238854 1.231036 1.460544 1.306173 1.435793 1.315975 1.196714 1.247899 1.210800 1.273478 1.321332 1.968111 1.162259 1.087069 1.136922 1.265521 1.426438 1.380448 1.459761 1.326425 1.371488 1.397247 1.284953 1.302265 1.662874 1.138259 1.262921 1.724968 1.286224 1.379086 1.219438 1.363384 1.762646 1.573726 1.377973 1.594715 1.456090 1.814131 1.799400 1.356049 1.703046 1.667546 1.190158 1.339750 1.290243 1.380148 1.271312 1.453521 1.283074 1.501568 1.324393 1.420476 1.333118 1.162500 1.224643 1.210960 1.509372 1.172593 1.319037 1.143236 1.363152 1.426188 1.465176 1.418312 1.377525 1.283277 1.193921 1.851998 0.869183 1.302343 1.279938 1.293669 1.321550 1.407360 1.372100 1.418917 1.602928 1.389966 1.238586 1.316670 1.230255 1.359497 1.763941 1.679891 1.362875 1.217599 1.367184 1.299954 1.513664 1.309175 1.441926 1.569345 1.476542 2.040821 1.441667 1.506039 1.565966 1.723209 1.962590 1.552893 1.778712 1.750714 1.519825 1.664790 1.676982 1.829374 1.710053 1.816743 1.623037 1.739828 1.734154 1.731995 1.645632 1.885149 2.507001 1.809789 1.867491 2.366444 1.975562 2.094750 1.995805 2.100120 2.084163 2.066707 2.573591 2.175558 2.041944 2.124008 1.980516 1.902762 1.801499 2.442868 1.914010 1.977678 1.871322 2.087842 2.100610 2.387190 2.317686 1.859998 1.915688 2.312872 1.935202 2.260001 2.330047 2.517554 3.040184 2.021618 1.922941 2.535917 2.352629 2.329461 2.637331 2.699095 2.283332 2.268528 2.425860 2.202795 2.515761 2.470689 2.514896 2.779709 2.878490 2.842635 2.916404 2.910606 2.880506 2.836064 2.842194 2.949029 2.890661 2.872366 2.961120 2.921214 2.889888 2.888083 2.940547 2.854375 2.961452 2.810751 3.035900 2.741425 2.730482 2.740474 2.638542 2.627169 2.607044 2.683859 2.626119 2.603853 2.579325 2.679410 3.096234 2.733242 2.717261 2.801219 2.742352 3.037189 2.769562 2.716357 2.983338 3.098169 3.728378 2.955637 2.917371 3.560351 3.475866 5.435161 57.410297 57.405688 57.409736 57.410258 57.411521 57.405777 57.405904 57.407948 57.400282 57.409542 57.399933 57.393899 57.402092 57.385236 57.379800 57.389946 57.397058 57.393552 57.397256 57.379709 57.380390 80.071834 80.070509 105.843814 9.917108924424D+02 PT5916.900S 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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 O N 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 H -0.261730 -0.069918 -0.117126 -0.439893 -0.422978 -0.445386 -0.443759 -0.335582 -0.508190 0.183401 0.136913 -0.014353 0.300928 0.320085 -0.391763 -0.378720 -0.388282 -0.398948 -0.234297 -0.234353 -0.239652 -0.239077 -0.245989 -0.247131 0.228763 0.215613 0.228214 0.215372 0.229012 0.216901 0.219623 0.228279 0.219337 0.215877 0.233324 0.251713 0.263920 0.255184 0.264654 0.257637 0.230683 0.228534 0.226075 0.227827 0.230837 0.228419 0.00000 -2.83928461e-02 4.77099872e-02 2.37615304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0722 0.1213 0.6040 0.6202 -119.4859 -133.7010 -142.0820 -4.7856 1.8069 -4.9194 12.2704 -1.9447 -10.3257 -4.7856 1.8069 -4.9194 53.2954 27.9599 -20.7788 71.1273 21.3110 10.3161 2.2623 13.4120 6.5586 8.8912 -10414.0773 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0.000003762 296.2374999999998 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000214448 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-301.inp" -scrdir="/scratch/" chk=000214448-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 000214448 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000175 0.000050 0.120817 0.025485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1854.9133362879 284 664 284 85 85 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 46 46 46 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 0 296.2374999999998 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.846927 0.000000 2.277263 4.549342 0.000000 5.959965 1.492087 5.622735 0.000000 5.712084 1.495110 5.014402 2.337588 0.000000 6.797946 2.450089 5.935668 1.565728 2.481158 0.000000 6.710005 2.464614 5.628852 2.464516 1.572955 1.564523 0.000000 3.629080 1.486827 3.163419 2.499367 2.492416 3.183588 3.228315 0.000000 2.496088 2.496281 2.551974 3.825095 3.228094 4.625362 4.355629 1.553593 0.000000 1.416717 3.828398 1.324704 5.007329 4.516115 5.644469 5.419460 2.530638 1.494105 0.000000 1.428476 5.999975 2.300828 7.050810 6.775409 7.709844 7.607336 4.643777 3.674295 2.261458 0.000000 2.271056 5.834822 1.426230 6.854893 6.411296 7.235808 7.029645 4.406279 3.681002 2.206897 1.400426 0.000000 2.447650 7.255027 3.758757 8.276549 8.110184 9.046962 9.008182 5.953168 4.923107 3.624861 1.465571 2.672201 0.000000 3.728010 6.972664 2.502309 7.894228 7.425482 8.053593 7.825964 5.530443 5.005855 3.592483 2.625332 1.475322 3.471748 0.000000 3.714216 8.492044 4.578953 9.553334 9.229977 10.221058 10.086316 7.159520 6.102265 4.726655 2.518377 3.287181 1.423710 3.562769 0.000000 2.859311 7.456646 4.713998 8.388821 8.482580 9.355184 9.467698 6.279537 5.278214 4.239284 2.501936 3.853650 1.424172 4.784156 2.450416 0.000000 4.704090 7.174832 2.917999 8.096340 7.357174 8.006885 7.591928 5.826906 5.430149 4.202809 3.820412 2.495463 4.785561 1.422296 4.784059 6.125318 0.000000 4.525556 8.103306 3.765118 8.920206 8.684795 9.118770 9.042833 6.626272 6.152591 4.699743 3.216740 2.538696 3.541500 1.422123 3.316815 4.767255 2.446943 0.000000 4.858085 9.696175 5.963276 10.735277 10.497345 11.488684 11.404990 8.401108 7.314976 6.006524 3.807101 4.682850 2.459233 4.887850 1.409703 2.822785 6.094279 4.405400 0.000000 4.242817 8.806331 6.068074 9.716914 9.848461 10.728379 10.863547 7.667625 6.645169 5.632581 3.797433 5.096540 2.461223 5.837343 2.825604 1.409859 7.193656 5.578782 2.443912 0.000000 6.052627 8.434108 4.306304 9.266048 8.553252 9.033146 8.628405 7.102830 6.812511 5.599934 5.051910 3.797328 5.826984 2.460948 5.578586 7.185319 1.410386 2.824042 6.751511 8.127476 0.000000 5.914841 9.234746 4.918381 9.991579 9.716434 10.029033 9.926072 7.770037 7.399851 5.980844 4.612759 3.825241 4.859079 2.459808 4.388408 6.071032 2.821961 1.410622 5.280683 6.742652 2.443793 0.000000 5.079467 9.844590 6.603245 10.817237 10.784161 11.726384 11.765626 8.631454 7.557348 6.394546 4.313917 5.440723 2.848630 5.887110 2.452220 2.450345 7.187728 5.433083 1.415232 1.414648 7.945622 6.405333 0.000000 6.570344 9.391727 5.144815 10.158231 9.667477 10.000643 9.749673 7.987919 7.692725 6.365590 5.380031 4.323488 5.863724 2.848857 5.417941 7.168905 2.450347 2.451818 6.402916 7.937394 1.414790 1.415040 7.607726 0.000000 5.769188 2.147126 5.618382 1.103202 3.315283 2.248358 3.413228 2.638333 3.986725 4.983115 6.811667 6.707277 7.951866 7.740244 9.267334 7.959266 8.091752 8.629960 10.392809 9.249424 9.244724 9.717071 10.393189 10.006509 0.000000 6.700176 2.118314 6.562380 1.107384 2.711443 2.202127 2.956686 3.402531 4.521802 5.830680 7.888022 7.794458 9.056641 8.898935 10.365625 9.063891 9.117717 9.936698 11.503733 10.349808 10.313959 11.042323 11.505495 11.224365 1.786608 0.000000 6.415986 2.123933 5.953248 2.752320 1.106272 3.054446 2.210717 3.386885 3.929254 5.326905 7.576451 7.326742 8.848069 8.405845 9.990739 9.124834 8.358537 9.674235 11.212731 10.450530 9.574641 10.740140 11.429957 10.704801 3.796226 2.669310 0.000000 5.296598 2.151004 4.439246 3.305579 1.103386 3.385136 2.244770 2.604131 2.890949 4.042638 6.276527 5.841707 7.629418 6.822538 8.648994 8.133241 6.666474 8.151234 9.940210 9.495978 7.871836 9.161023 10.329080 9.047040 4.167996 3.768990 1.784300 0.000000 6.638358 2.973137 5.587723 2.209159 3.190656 1.104721 2.210998 3.200121 4.721481 5.484097 7.387693 6.807144 8.731417 7.484888 9.858493 9.107708 7.424409 8.468117 11.138308 10.482326 8.363213 9.299120 11.427889 9.262109 2.454803 3.076219 3.970027 3.891500 0.000000 7.859251 3.370936 7.034843 2.227111 3.292819 1.104189 2.232571 4.248893 5.679236 6.735116 8.788244 8.324528 10.107644 9.115707 11.298610 10.366442 9.042736 10.153322 12.553507 11.724503 10.020594 11.030190 12.755901 10.979774 2.810289 2.418396 3.592872 4.265468 1.782151 0.000000 7.721706 3.336696 6.642571 3.198568 2.220915 2.226380 1.104283 4.278200 5.310966 6.431427 8.642815 8.056384 10.042842 8.828666 11.105958 10.500204 8.509914 10.072812 12.426783 11.890182 9.502101 10.920951 12.793675 10.671675 4.211704 3.370823 2.378750 2.850620 2.994002 2.399844 0.000000 6.611807 3.072777 5.191843 3.256983 2.224730 2.214695 1.104037 3.368648 4.428264 5.241438 7.332531 6.575348 8.777572 7.203361 9.752480 9.387875 6.817680 8.432557 11.113826 10.796584 7.762525 9.210120 11.595362 8.920276 4.039972 3.941945 3.056749 2.430509 2.352806 2.939123 1.779322 0.000000 4.000803 2.187032 2.844390 2.968783 2.671291 3.091556 2.970624 1.114547 2.182785 2.710178 4.737956 4.169546 6.147108 5.062926 7.224861 6.686441 5.142454 6.211099 8.543174 8.094865 6.332499 7.224806 8.933522 7.287554 3.174788 3.985766 3.737294 2.612799 2.848105 4.192108 4.059195 2.751113 0.000000 3.605047 2.110518 3.468779 2.593322 3.395998 3.451926 3.936452 1.105351 2.176221 2.809202 4.574661 4.481769 5.771643 5.596524 7.051426 5.941162 6.086268 6.509159 8.223556 7.297474 7.324832 7.677949 8.338791 8.047444 2.250135 3.515971 4.213122 3.675187 3.291602 4.431390 4.993445 4.117579 1.786775 0.000000 3.187535 2.701506 2.928238 4.171181 2.907442 4.802654 4.172218 2.180682 1.106650 2.133231 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2.178296 5.173378 3.440553 1.094566 6.474051 5.320193 3.917311 2.177739 7.630702 6.680921 3.443232 7.726869 7.091602 8.180545 8.424503 7.593787 8.441300 9.604949 9.864498 8.866303 6.162615 5.198019 5.508054 4.291719 4.347596 0.000000 4.612811 6.508772 2.571177 7.495041 6.522653 7.341822 6.767090 5.266845 4.876398 3.844177 4.023001 2.677868 5.178790 2.169428 5.343741 6.474183 1.094446 3.432543 6.708371 7.637892 2.184187 3.916141 7.746355 3.447012 7.624854 8.483636 7.499892 5.764577 6.848715 8.377939 7.632675 5.972108 4.529772 5.704013 4.854826 5.837795 4.623491 6.704106 0.000000 4.312336 8.232404 4.099086 9.014781 8.975636 9.372234 9.422220 6.753102 6.234737 4.778679 2.973515 2.773604 2.942698 2.184962 2.768424 3.992296 3.442464 1.094991 3.709871 4.694379 3.918631 2.170794 4.581181 3.439691 8.620513 9.995924 9.930694 8.514204 8.742910 10.400105 10.486000 8.915071 6.495844 6.494751 6.849073 6.670547 2.557992 4.592077 4.339387 0.000000 5.816869 10.636606 6.706745 11.700427 11.367174 12.388933 12.245900 9.322135 8.226628 6.880417 4.685751 5.379589 3.447927 5.344136 2.169865 3.918362 6.422814 4.736491 1.095655 3.438738 6.892790 5.360331 2.180777 6.424307 11.384772 12.491404 12.097916 10.753821 12.011672 13.464165 13.256725 11.893260 9.391457 9.189188 8.636303 8.273288 2.492484 5.012845 7.101635 4.153377 0.000000 4.887578 9.157937 6.871986 9.992432 10.284066 11.109718 11.336973 8.120390 7.146287 6.293718 4.671780 6.010712 3.450409 6.830148 3.921224 2.171424 8.198719 6.574973 3.438826 1.095636 9.159363 7.742248 2.180171 8.964409 9.468030 10.544519 10.818420 10.016464 10.909638 12.060886 12.351194 11.361801 8.656003 7.671990 7.859997 6.661193 5.015288 2.503509 8.611012 5.649868 4.347462 0.000000 6.867135 8.799993 4.948891 9.615692 8.744130 9.227724 8.704963 7.562498 7.345292 6.261011 5.973542 4.667469 6.822843 3.450414 6.575665 8.193029 2.172913 3.919849 7.750264 9.160137 1.095829 3.438650 8.971956 2.180109 9.689722 10.653207 9.752034 8.026632 8.568600 10.174070 9.492749 7.760562 6.700578 7.888634 7.351758 8.307458 5.649096 8.608331 2.514839 5.014366 7.847622 10.196278 0.000000 6.649829 10.126098 5.875371 10.826826 10.686522 10.900157 10.886822 8.647945 8.293090 6.857947 5.304509 4.707524 5.307695 3.448801 4.709227 6.392509 3.917699 2.171876 5.351556 6.877940 3.438761 1.095851 6.420557 2.180662 10.474721 11.876907 11.711548 10.170876 10.134810 11.882432 11.898287 10.190851 8.146054 8.460881 8.782599 8.894290 4.118024 7.065633 5.011746 2.491688 5.315227 7.834725 4.347283 0.000000 6.143710 10.875515 7.697960 11.832124 11.834737 12.776561 12.836987 9.687690 8.607360 7.475801 5.409409 6.523578 3.944138 6.903882 3.444508 3.443368 8.187516 6.352560 2.182996 2.182842 8.869052 7.213140 1.095509 8.438855 11.382886 12.493016 12.454555 11.387160 12.482948 13.795867 13.862464 12.682856 10.014572 9.369709 9.175223 8.344323 4.344416 4.349274 8.779672 5.480604 2.515746 2.515604 9.892168 7.109327 0.000000 7.664806 10.381636 6.210483 11.102557 10.608912 10.858024 10.602767 8.995980 8.754090 7.447815 6.460991 5.419173 6.876216 3.944588 6.329752 8.164957 3.443881 3.444619 7.202300 8.856120 2.183331 2.182888 8.432315 1.095735 10.952484 12.179660 11.655073 9.988510 10.079600 11.803953 11.492163 9.725012 8.247501 9.053626 9.000881 9.576924 5.450678 8.757227 4.355305 4.343259 7.102969 9.880694 2.515689 2.515424 9.195787 0.000000 C21H22N2O 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 0 296.2374999999998 AuxInfo=1/0/N:24,23,21,22,19,20,6,7,17,18,15,16,9,4,5,8,14,13,10,12,11,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s8;s1s3s9;s1;s3s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3180468 0.1170379 0.0897670 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= 17766 NPrTT= 90670 LenC2= 14491 LenP2D= 44464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.74D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -996.453790380513 -996.524604753893 -0.070814373380 -996.721478834051 -0.196874080158 -996.007602368120 0.713876465931 -996.715703306439 -0.708100938319 -996.798563654976 -0.082860348537 -996.799199536478 -0.000635881503 -996.799390412093 -0.000190875614 -996.799404921637 -0.000014509544 -996.799410413036 -0.000005491399 -996.799515442918 -0.000105029882 -996.799515882969 -0.000000440050 -996.799515747307 0.000000135661 -996.799515944186 -0.000000196878 -996.799515951563 -0.000000007377 -996.799515952060 -0.000000000497 -996.799515952169 -0.000000000109 -996.799515952149 0.000000000020 -996.799515952 18 9.917110013365e+02 -6.027200316677e+03 2.183776463101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518725. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 6.93D+02 1.58D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.80D+02 2.39D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 8.21D-01 6.36D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.65D-04 1.31D-03. 90 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 8.42D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 7.30D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.99D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.379 -15.549 299.193 17.092 -15.529 149.965 532.197 -27.723 579.217 50.898 -50.816 264.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4801.400S 2017-11-25T08:09:28.000+01:00 -18.83159 -14.00135 -13.98554 -9.98835 -9.96728 -9.94248 -9.93077 -9.92204 -9.92050 -9.91378 -9.91364 -9.91167 -9.91149 -9.91126 -9.91111 -9.91082 -9.91043 -9.90613 -9.90582 -9.90513 -9.90477 -9.90133 -9.89093 -9.89050 -1.03000 -0.84898 -0.84317 -0.78728 -0.77577 -0.73958 -0.70956 -0.68950 -0.68068 -0.67715 -0.67279 -0.64814 -0.64259 -0.59125 -0.58352 -0.55788 -0.54567 -0.54195 -0.52252 -0.51683 -0.50808 -0.50181 -0.48091 -0.46188 -0.44389 -0.43293 -0.42722 -0.41927 -0.41657 -0.40949 -0.40205 -0.39689 -0.39453 -0.38472 -0.37800 -0.37479 -0.36988 -0.36955 -0.36120 -0.34655 -0.34172 -0.33219 -0.32930 -0.32665 -0.31545 -0.30949 -0.30654 -0.30436 -0.30226 -0.29831 -0.29719 -0.29528 -0.28193 -0.27501 -0.25701 -0.23414 -0.23248 -0.22834 -0.22359 -0.18813 -0.16324 -0.07814 -0.04362 -0.03913 -0.03242 -0.02179 0.03327 0.06772 0.06911 0.09098 0.09530 0.09658 0.09813 0.10105 0.10393 0.10978 0.11670 0.11819 0.12420 0.12923 0.13025 0.13404 0.13770 0.14061 0.14331 0.14436 0.15310 0.15824 0.16066 0.16274 0.16465 0.16689 0.18542 0.18719 0.19142 0.19806 0.20570 0.20833 0.20935 0.21641 0.21930 0.22122 0.22756 0.23394 0.23824 0.24965 0.25418 0.26057 0.26246 0.27012 0.27393 0.27804 0.27850 0.28217 0.28615 0.29096 0.29169 0.29380 0.30128 0.30522 0.31527 0.31763 0.32979 0.33208 0.33352 0.33927 0.34527 0.35208 0.35389 0.35515 0.36503 0.36968 0.37240 0.37385 0.37766 0.37831 0.38437 0.38790 0.39043 0.39497 0.39857 0.40186 0.40748 0.41152 0.41778 0.42075 0.42529 0.42976 0.43474 0.43760 0.44253 0.44478 0.44892 0.45445 0.46680 0.47490 0.48432 0.49274 0.50025 0.50766 0.51234 0.52087 0.52413 0.54875 0.55579 0.56646 0.57760 0.58693 0.59253 0.61121 0.61601 0.61935 0.63249 0.63937 0.64570 0.65901 0.67701 0.68497 0.69689 0.70611 0.71206 0.72791 0.75144 0.76509 0.80588 0.81640 0.83110 0.84610 0.86674 0.87127 0.89523 0.90115 0.91239 0.91756 0.92172 0.93578 0.94654 0.95201 0.96139 0.97172 0.97994 0.98651 0.99887 1.00758 1.01909 1.02883 1.04019 1.05145 1.07541 1.08377 1.09240 1.10685 1.11756 1.12834 1.12982 1.13999 1.15556 1.17696 1.18846 1.19636 1.20912 1.22018 1.25217 1.26235 1.29012 1.30615 1.32177 1.33531 1.35066 1.40823 1.46434 1.49242 1.49778 1.50462 1.53083 1.75505 22.29717 22.42114 22.43146 22.48572 22.50161 22.54728 22.56020 22.57784 22.58168 22.59780 22.60249 22.63102 22.64904 22.66629 22.67813 22.67971 22.68928 22.69690 22.75396 22.77430 22.78350 31.53390 31.55510 41.51959 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 O N 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 H -0.261696 -0.069788 -0.117013 -0.439930 -0.423081 -0.445322 -0.443425 -0.335899 -0.508031 0.183244 0.136888 -0.014369 0.300960 0.320031 -0.391811 -0.378669 -0.388138 -0.399012 -0.234318 -0.234377 -0.239739 -0.239051 -0.245944 -0.247076 0.228764 0.215614 0.228212 0.215367 0.228972 0.216866 0.219530 0.228175 0.219382 0.215923 0.233311 0.251696 0.263944 0.255178 0.264597 0.257674 0.230686 0.228529 0.226111 0.227808 0.230827 0.228399 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.261696 -0.069788 -0.117013 0.004448 0.020498 0.000517 0.004281 0.099406 -0.023024 0.183244 0.136888 -0.014369 0.300960 0.320031 -0.127868 -0.123491 -0.123542 -0.141338 -0.003633 -0.005848 -0.013628 -0.011242 -0.015117 -0.018676 0.00000 -2.44253095e-02 5.36653727e-02 2.36732437e-01 3.21379478e+02 -1.55492412e+01 2.99192717e+02 1.70918532e+01 -1.55286637e+01 1.49965455e+02 -19.9709 -4.2744 -0.0009 -0.0008 -0.0004 3.1552 6.1674 20.6830 27.4689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0711 20.3179 27.4662 32.6869 43.8969 47.2319 61.7786 76.5835 96.4892 128.0006 132.7193 139.8919 199.1364 241.1150 243.4042 252.3884 287.7904 351.3878 355.7484 373.6499 401.3875 406.9472 412.1098 435.3255 493.8196 518.9695 573.2074 613.6915 615.8043 618.9190 636.4204 654.8671 665.4646 683.8327 697.3764 701.1554 704.4357 737.0059 768.7711 779.3130 782.1539 789.6525 831.1716 847.8109 850.4706 859.6173 875.9903 902.9732 912.8097 926.0750 932.7893 933.7142 940.9317 979.3372 984.6888 987.5302 988.7594 992.0578 996.6680 998.8013 1013.6737 1015.7913 1027.7943 1030.4172 1036.6622 1062.3907 1067.6709 1078.1185 1082.0560 1093.8981 1125.2731 1155.1158 1171.9029 1172.5345 1174.1447 1189.5523 1191.0692 1195.2817 1204.9540 1217.4168 1243.2156 1250.3633 1281.9583 1289.2085 1297.9274 1305.9826 1317.8094 1318.9869 1319.5655 1323.6397 1357.5757 1362.6938 1377.2257 1379.2212 1435.1395 1438.4833 1451.5784 1463.2570 1467.5648 1469.7377 1471.5669 1477.9044 1487.9426 1495.0083 1541.4667 1573.1853 1583.7545 1587.5626 1614.4960 1617.2800 2914.9039 2986.7886 2994.2705 3002.3572 3004.5055 3019.9079 3036.6745 3054.2429 3068.6015 3074.5123 3088.9326 3089.9691 3124.6029 3127.8882 3134.3775 3137.6522 3148.4994 3152.5589 3158.8119 3161.4612 3168.9723 3170.7932 3.6003 3.5375 2.8413 3.3170 2.4556 4.3056 3.7892 4.4076 3.6671 4.6009 3.1534 3.8000 4.0769 4.1882 4.7633 4.0129 5.4049 3.8919 4.3523 2.7414 2.8291 2.8811 3.4716 3.2335 3.6242 4.3826 4.6613 5.7551 6.3706 2.7808 3.0356 4.9047 6.9108 5.2116 1.8944 4.1753 1.8633 2.5247 1.7002 1.9045 1.7824 2.0095 1.8983 2.3638 1.2510 1.2459 3.5925 3.5255 3.9334 1.4532 1.5515 1.5331 6.8926 1.3847 1.4872 5.0735 5.6365 5.0282 1.3264 1.3105 3.2335 2.6907 2.3352 2.8598 2.1842 2.3487 2.0884 1.7788 1.6796 1.8810 3.7142 2.2458 1.2638 1.0634 1.0570 1.1570 1.3047 1.1580 3.1730 1.1645 1.4770 1.4015 1.3148 1.2465 1.2382 1.4128 1.2761 1.4231 1.5541 1.3638 2.7108 1.4630 6.3623 7.5987 2.3488 2.3335 1.0958 1.0817 2.2000 1.0837 1.0860 1.0885 1.0950 2.7581 10.2011 6.8146 6.1642 7.2944 6.1436 6.2350 1.0678 1.0649 1.0642 1.0653 1.0592 1.0641 1.0910 1.1013 1.1003 1.1026 1.0986 1.1050 1.0847 1.0849 1.0885 1.0887 1.0933 1.0931 1.0963 1.0958 1.1001 1.1009 0.0007 0.0009 0.0013 0.0021 0.0028 0.0057 0.0085 0.0152 0.0201 0.0444 0.0327 0.0438 0.0953 0.1435 0.1663 0.1506 0.2637 0.2831 0.3245 0.2255 0.2685 0.2811 0.3474 0.3610 0.5207 0.6954 0.9024 1.2770 1.4234 0.6276 0.7244 1.2393 1.8031 1.4359 0.5428 1.2094 0.5448 0.8080 0.5920 0.6815 0.6424 0.7383 0.7727 1.0011 0.5331 0.5424 1.6242 1.6937 1.9310 0.7343 0.7954 0.7875 3.5954 0.7825 0.8496 2.9151 3.2467 2.9157 0.7763 0.7703 1.9576 1.6358 1.4534 1.7890 1.3830 1.5619 1.4026 1.2182 1.1587 1.3262 2.7710 1.7655 1.0226 0.8614 0.8586 0.9646 1.0905 0.9748 2.7144 1.0169 1.3450 1.2909 1.2731 1.2207 1.2290 1.4197 1.3057 1.4587 1.5944 1.4078 2.9436 1.6006 7.1101 8.5164 2.8502 2.8449 1.3604 1.3646 2.7917 1.3793 1.3856 1.4008 1.4284 3.6321 14.2812 9.9369 9.1097 10.8318 9.4351 9.6086 5.3454 5.5971 5.6216 5.6579 5.6335 5.7176 5.9273 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