Gaussian 09 GINC-KIMIK2029 CBGUSER 000248301 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19595.inp" -scrdir="/scratch/" chk=000248301.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 000248301 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 14 11 20 4 5 25 26 6 7 27 28 9 29 10 30 11 13 31 32 12 33 12 34 35 36 37 15 38 15 39 40 17 18 19 21 41 22 42 23 43 21 44 45 24 46 24 47 48 1.4649 1.2916 1.4648 1.2916 1.5038 1.5393 1.1126 1.1099 1.4037 1.4044 1.1187 1.1176 1.397 1.0884 1.3973 1.088 1.5386 1.4973 1.1132 1.1099 1.3985 1.0891 1.3982 1.089 1.1177 1.1186 1.0876 1.3387 1.0921 1.4772 1.102 1.0938 1.4716 1.4049 1.4066 1.3406 1.0941 1.3974 1.089 1.3961 1.0884 1.4777 1.1024 1.0948 1.398 1.0889 1.3993 1.0888 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 4 4 4 5 5 25 3 3 6 1 1 1 3 3 27 4 4 9 4 4 10 11 11 11 13 13 31 6 6 12 7 7 12 2 2 2 8 8 35 9 9 10 8 8 15 1 1 15 13 13 14 17 17 18 16 16 21 16 16 22 16 16 23 2 2 21 17 17 20 18 18 24 19 19 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 14 20 5 25 26 25 26 26 6 7 7 3 27 28 27 28 28 9 29 29 10 30 30 13 31 32 31 32 32 12 33 33 12 34 34 8 35 36 35 36 36 10 37 37 15 38 38 15 39 39 14 40 40 18 19 19 21 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48 123.5122 123.4481 114.4635 108.3487 110.8989 108.6616 109.2538 104.7341 120.7792 119.8555 119.346 118.9091 105.5671 106.8327 108.7403 110.2828 105.6692 120.216 120.0372 119.7467 120.2041 120.1933 119.6016 112.9415 108.8993 109.8902 108.4726 111.5059 104.7663 120.2805 119.794 119.9254 120.2685 119.795 119.9365 118.8247 106.43 105.9317 110.1332 109.1358 105.5473 119.683 120.1455 120.1714 122.9996 115.0376 121.9591 117.6645 126.7985 115.5368 122.0941 122.4448 115.4606 121.2328 119.3158 119.4489 123.5903 114.7872 121.6204 120.1194 119.9463 119.9331 120.1203 119.9729 119.905 117.6049 126.8139 115.5809 121.9606 122.3217 115.7171 120.2445 119.7852 119.9703 120.2318 119.8542 119.9139 119.8332 120.1111 120.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 20 20 20 11 11 5 5 25 25 26 26 4 4 4 25 25 25 26 26 26 3 3 7 7 3 3 6 6 4 4 29 29 4 4 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 6 6 33 33 7 7 34 34 8 8 38 38 1 1 39 39 18 18 19 19 17 17 19 19 17 17 18 18 16 16 41 41 16 16 42 42 16 16 43 43 2 2 44 44 18 18 46 46 19 19 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 5 5 5 14 14 11 11 11 20 20 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 3 27 28 15 39 8 35 36 21 44 6 7 6 7 6 7 1 27 28 1 27 28 1 27 28 9 29 9 29 10 30 10 30 12 33 12 33 12 34 12 34 2 35 36 2 35 36 2 35 36 15 38 15 38 15 38 10 37 10 37 9 37 9 37 14 40 14 40 13 40 13 40 21 41 21 41 22 42 22 42 23 43 23 43 20 45 20 45 24 46 24 46 24 47 24 47 17 45 17 45 23 48 23 48 22 48 22 48 -15.5067 -137.8394 110.0002 -179.4733 0.3685 -4.4536 120.4285 -127.5606 -179.8178 -0.0429 50.3401 -131.2664 -71.0767 107.3168 174.5004 -7.1062 73.4751 -165.7887 -50.3568 -165.2801 -44.5439 70.888 -51.5569 69.1793 -175.3888 178.9029 -1.2045 0.5014 -179.6061 -178.779 0.8676 -0.3625 179.2841 -0.2865 179.7781 179.8206 -0.1147 0.0076 179.9339 -179.6411 0.2852 69.4259 -53.6401 -169.0683 -170.0047 66.9293 -48.4989 -55.7774 -178.8434 65.7284 -144.2678 36.4224 94.9196 -84.3903 -19.9441 160.746 -0.0718 -179.9665 179.8635 -0.0313 0.211 -179.8942 -179.7151 0.1796 -179.1514 0.5675 0.1116 179.8305 -179.3303 0.9324 0.8101 -178.9272 39.0637 -141.4507 -141.5213 37.9643 179.6665 0.0598 0.2523 -179.3544 -179.9394 0.5428 -0.5138 179.9684 -179.9693 0.3197 0.5791 -179.1319 0.0979 -179.9377 179.7046 -0.331 0.4265 -179.6158 179.9446 -0.0977 176.2761 -3.995 -3.5241 176.2048 -0.1888 179.8542 179.8469 -0.1101 -0.0738 179.8831 179.9684 -0.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14297 LenP2D= 43070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.34D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00289 0.00399 0.00493 0.00740 0.01040 0.01048 0.01147 0.01228 0.01511 0.01680 0.01758 0.01858 0.01965 0.02026 0.02036 0.02049 0.02061 0.02067 0.02076 0.02082 0.02087 0.02103 0.02107 0.02111 0.02114 0.02115 0.02117 0.02119 0.02120 0.02126 0.02158 0.02542 0.02873 0.02878 0.03538 0.03740 0.03780 0.04151 0.04364 0.04584 0.05415 0.05543 0.05711 0.05790 0.09608 0.09967 0.12380 0.12486 0.12896 0.13230 0.14681 0.14754 0.14877 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16019 0.16041 0.16091 0.16159 0.21201 0.21905 0.21986 0.22000 0.22000 0.22000 0.22016 0.22025 0.22060 0.22192 0.22261 0.22583 0.23031 0.23493 0.23528 0.23965 0.25080 0.25402 0.28106 0.28317 0.29752 0.30717 0.31715 0.31758 0.31838 0.31888 0.32219 0.32295 0.32359 0.32572 0.32613 0.33049 0.33767 0.34004 0.34137 0.34344 0.34421 0.34539 0.34600 0.34917 0.34921 0.34934 0.34947 0.34973 0.34991 0.35024 0.35040 0.35067 0.35088 0.35149 0.36068 0.39492 0.41462 0.41553 0.41643 0.41770 0.42717 0.45130 0.45227 0.45440 0.45659 0.45939 0.45953 0.46161 0.47573 0.57281 0.58968 0.69787 0.70721 RFO step: Lambda=-1.93292315D-07. 1 2 3 0.00226406 0.00000147 0.00000000 0.00000078 0.00000004 0.00000004 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 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 2.79017 2.47280 2.78892 2.47754 2.88679 2.93741 2.09711 2.09390 2.68187 2.68224 2.09638 2.09611 2.66968 2.07261 2.67046 2.07481 2.94215 2.85669 2.10005 2.09301 2.67245 2.07136 2.67197 2.07141 2.09771 2.09658 2.07066 2.58137 2.08448 2.76823 2.09574 2.07651 2.77887 2.69615 2.69320 2.59390 2.08146 2.66098 2.07011 2.66523 2.07363 2.75880 2.09528 2.07300 2.67780 2.07089 2.67206 2.07053 2.07041 2.12043 2.11967 2.03343 1.89726 1.91146 1.85387 1.90980 1.84849 2.11963 2.10090 2.06198 2.10029 1.84904 1.85164 1.89312 1.92002 1.83104 2.11107 2.09105 2.08106 2.11451 2.08169 2.08696 1.99598 1.84866 1.93480 1.89416 1.92826 1.85437 2.09979 2.08992 2.09347 2.09604 2.09184 2.09530 2.09994 1.85581 1.85054 1.90405 1.89956 1.83665 2.08297 2.09995 2.10026 2.19129 2.02209 2.06956 2.10235 2.15677 2.02403 2.14981 2.11270 2.02065 2.14891 2.07353 2.06074 2.22007 2.01366 2.04946 2.10763 2.09212 2.08343 2.11490 2.07765 2.09064 2.10151 2.15505 2.02660 2.13935 2.12983 2.01400 2.10226 2.08972 2.09121 2.09506 2.09262 2.09551 2.08578 2.09801 2.09939 -0.02626 -2.17809 2.16503 3.13389 -0.01671 0.06431 2.23701 -2.09743 3.12652 -0.02346 0.82443 -2.35769 -1.26810 1.83297 3.00301 -0.17910 1.20963 -2.94301 -0.94940 -2.95791 -0.82737 1.16625 -0.96981 1.16074 -3.12883 3.10456 -0.03428 0.00262 -3.13623 -3.10263 0.03114 -0.00025 3.13352 -0.00230 3.14104 3.13657 -0.00328 -0.00246 3.13896 -3.13621 0.00522 1.21989 -0.92981 -2.92510 -2.97825 1.15524 -0.84005 -0.97398 -3.12368 1.16422 -2.36345 0.80179 1.86042 -1.25752 -0.16616 2.99909 -0.00045 -3.14091 3.13939 -0.00107 0.00280 -3.13992 -3.13863 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0.00015 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00009 0.00002 -0.00003 -0.00010 -0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00010 -0.00011 0.00016 -0.00006 -0.00002 -0.00008 0.00010 0.00006 -0.00001 -0.00005 0.00013 -0.00018 0.00005 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00010 0.00005 0.00007 -0.00006 -0.00001 0.00007 0.00006 0.00001 -0.00007 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00007 -0.00057 -0.00047 -0.00049 0.00097 -0.00027 0.00033 0.00028 0.00033 -0.00099 0.00097 -0.00038 -0.00034 -0.00043 -0.00039 -0.00033 -0.00029 0.00030 0.00008 0.00014 0.00041 0.00019 0.00025 0.00017 -0.00005 0.00001 0.00007 0.00005 0.00003 0.00001 -0.00011 -0.00006 -0.00007 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00006 0.00003 0.00001 -0.00002 0.00004 0.00003 0.00005 0.00011 0.00010 0.00012 -0.00015 -0.00016 -0.00015 0.00211 0.00183 0.00224 0.00195 0.00217 0.00188 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00039 -0.00039 -0.00011 -0.00010 -0.00069 -0.00069 0.00046 0.00046 0.00169 0.00173 0.00164 0.00168 0.00001 -0.00002 0.00006 0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00011 -0.00001 0.00007 -0.00005 -0.00002 -0.00010 0.00001 -0.00007 0.00005 -0.00014 -0.00002 -0.00021 0.00013 0.00025 -0.00170 -0.00158 -0.00001 -0.00019 0.00008 -0.00011 -0.00001 0.00018 0.00018 0.00037 2.79025 2.47286 2.78883 2.47765 2.88678 2.93742 2.09717 2.09388 2.68187 2.68226 2.09641 2.09610 2.66969 2.07256 2.67049 2.07475 2.94237 2.85656 2.10009 2.09300 2.67242 2.07135 2.67195 2.07140 2.09772 2.09665 2.07064 2.58146 2.08442 2.76837 2.09566 2.07644 2.77870 2.69612 2.69329 2.59390 2.08150 2.66097 2.07012 2.66526 2.07361 2.75892 2.09516 2.07301 2.67783 2.07089 2.67206 2.07051 2.07038 2.12049 2.11973 2.03352 1.89733 1.91154 1.85382 1.90973 1.84834 2.11967 2.10083 2.06200 2.10030 1.84884 1.85177 1.89317 1.91998 1.83109 2.11105 2.09110 2.08103 2.11448 2.08172 2.08696 1.99609 1.84844 1.93469 1.89428 1.92841 1.85430 2.09981 2.08992 2.09345 2.09606 2.09185 2.09527 2.10004 1.85583 1.85051 1.90395 1.89953 1.83670 2.08297 2.09996 2.10026 2.19124 2.02205 2.06966 2.10224 2.15693 2.02397 2.14978 2.11262 2.02075 2.14897 2.07352 2.06069 2.22020 2.01348 2.04950 2.10763 2.09212 2.08343 2.11494 2.07763 2.09062 2.10141 2.15509 2.02667 2.13929 2.12982 2.01407 2.10232 2.08973 2.09114 2.09504 2.09262 2.09553 2.08575 2.09797 2.09946 -0.02684 -2.17856 2.16454 3.13486 -0.01698 0.06464 2.23728 -2.09710 3.12552 -0.02249 0.82404 -2.35804 -1.26853 1.83258 3.00268 -0.17940 1.20992 -2.94294 -0.94926 -2.95751 -0.82718 1.16650 -0.96964 1.16069 -3.12882 3.10463 -0.03424 0.00265 -3.13622 -3.10274 0.03108 -0.00031 3.13351 -0.00229 3.14102 3.13660 -0.00328 -0.00241 3.13899 -3.13620 0.00519 1.21993 -0.92978 -2.92505 -2.97814 1.15534 -0.83993 -0.97414 -3.12385 1.16407 -2.36134 0.80362 1.86265 -1.25557 -0.16399 3.00097 -0.00047 -3.14095 3.13940 -0.00107 0.00279 -3.13993 -3.13861 0.00186 -3.11369 0.01952 0.00395 3.13716 3.12684 -0.00678 -0.00527 -3.13888 -0.01271 3.13069 3.13094 -0.00885 -3.13918 0.00063 0.00037 3.14018 3.13950 -0.00236 -0.00013 3.14118 3.13804 -0.00506 -0.00539 3.13470 -0.00028 3.14067 -3.14010 0.00085 -0.00019 -3.14144 -3.14151 0.00042 3.13063 -0.00956 -0.00500 3.13800 -0.00005 3.14112 -3.14100 0.00017 0.00028 -3.14088 3.14154 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000020 0.008313 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.127521e-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 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 14 11 20 4 5 25 26 6 7 27 28 9 29 10 30 11 13 31 32 12 33 12 34 35 36 37 15 38 15 39 40 17 18 19 21 41 22 42 23 43 21 44 45 24 46 24 47 48 1.4765 1.3086 1.4758 1.3111 1.5276 1.5544 1.1097 1.108 1.4192 1.4194 1.1094 1.1092 1.4127 1.0968 1.4131 1.0979 1.5569 1.5117 1.1113 1.1076 1.4142 1.0961 1.4139 1.0961 1.1101 1.1095 1.0957 1.366 1.1031 1.4649 1.109 1.0988 1.4705 1.4267 1.4252 1.3726 1.1015 1.4081 1.0955 1.4104 1.0973 1.4599 1.1088 1.097 1.417 1.0959 1.414 1.0957 1.0956 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 11 4 4 4 5 5 25 3 3 6 1 1 1 3 3 27 4 4 9 4 4 10 11 11 11 13 13 31 6 6 12 7 7 12 2 2 2 8 8 35 9 9 10 8 8 15 1 1 15 13 13 14 17 17 18 16 16 21 16 16 22 16 16 23 2 2 21 17 17 20 18 18 24 19 19 24 22 22 23 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 14 20 5 25 26 25 26 26 6 7 7 3 27 28 27 28 28 9 29 29 10 30 30 13 31 32 31 32 32 12 33 33 12 34 34 8 35 36 35 36 36 10 37 37 15 38 38 15 39 39 14 40 40 18 19 19 21 41 41 22 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48 121.4914 121.4483 116.5071 108.7048 109.5184 106.2189 109.4232 105.9109 121.4457 120.3725 118.1425 120.3376 105.9419 106.0913 108.468 110.0089 104.9111 120.9555 119.8083 119.236 121.1527 119.2719 119.5739 114.361 105.9207 110.856 108.5271 110.4811 106.2474 120.3092 119.7437 119.947 120.0944 119.8536 120.052 120.3179 106.33 106.028 109.0942 108.8371 105.2321 119.3454 120.3185 120.3361 125.5519 115.8574 118.5773 120.456 123.5736 115.9686 123.1749 121.0488 115.7747 123.1237 118.8045 118.0716 127.2007 115.3741 117.4252 120.7585 119.8696 119.3717 121.1748 119.0406 119.7847 120.4076 123.475 116.1158 122.5757 122.0304 115.3939 120.4505 119.7321 119.8173 120.0381 119.8982 120.0637 119.5064 120.2071 120.2864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 14 5 5 20 20 20 11 11 5 5 25 25 26 26 4 4 4 25 25 25 26 26 26 3 3 7 7 3 3 6 6 4 4 29 29 4 4 30 30 13 13 13 31 31 31 32 32 32 11 11 31 31 32 32 6 6 33 33 7 7 34 34 8 8 38 38 1 1 39 39 18 18 19 19 17 17 19 19 17 17 18 18 16 16 41 41 16 16 42 42 16 16 43 43 2 2 44 44 18 18 46 46 19 19 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 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-177.7677 1.784 -0.0141 179.5375 -0.1317 179.9682 179.7119 -0.1882 -0.1412 179.8492 -179.6915 0.2988 69.8945 -53.2743 -167.5956 -170.6411 66.1902 -48.1312 -55.8052 -178.9739 66.7047 -135.416 45.9393 106.594 -72.0508 -9.5202 171.8351 -0.0258 -179.9611 179.8741 -0.0612 0.1603 -179.9044 -179.83 0.1052 -178.3788 1.1405 0.2324 179.7517 179.1941 -0.3486 -0.3281 -179.8708 -0.8254 179.2759 179.2954 -0.6032 -179.8621 0.0373 0.0179 179.9173 179.8818 -0.1379 -0.0035 179.9768 179.7899 -0.2888 -0.3133 179.608 -0.0152 179.953 -179.9152 0.053 -0.0136 -179.9834 -179.9938 0.0364 179.3644 -0.5618 -0.1893 179.8846 -0.0022 179.9837 -179.9704 0.0155 0.0165 -179.9694 179.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24879999999985 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271928 0.000000 2.587554 7.710102 0.000000 3.279887 7.866863 1.503826 0.000000 1.464859 7.510315 1.539320 2.558952 0.000000 3.827481 8.777643 2.528283 1.403677 3.072115 0.000000 4.116843 7.444773 2.517252 1.404396 3.710232 2.423810 0.000000 4.864337 2.585719 6.740515 6.719713 6.243664 7.292310 6.582236 0.000000 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4.889446 10.112293 5.177546 5.835615 5.302170 1.471553 0.000000 8.479227 5.250484 9.081529 9.822047 9.188889 11.119404 9.416474 7.399013 11.943658 10.382165 6.687116 11.610781 7.316938 7.942054 7.585417 1.404858 2.506587 0.000000 8.020798 5.981929 8.964608 9.975414 8.736255 11.184010 9.910447 7.605405 12.203893 11.052758 7.298341 12.147830 7.529748 7.809831 7.434957 1.406626 2.484156 2.428028 0.000000 5.602858 1.291647 7.072093 7.460510 6.804103 8.452312 7.180401 2.932482 9.102531 7.940741 2.428892 8.872159 3.193321 4.744987 3.787599 3.843672 2.465385 4.485324 4.888802 0.000000 6.493156 2.370860 7.710584 8.253706 7.549461 9.372510 7.930372 4.409635 10.100783 8.784416 3.762809 9.836175 4.567853 5.760660 5.014084 2.478998 1.340574 3.043080 3.649248 1.477744 0.000000 9.683248 6.608989 10.152096 10.956485 10.301922 12.283261 10.551896 8.787469 13.138369 11.541215 8.057062 12.801303 8.703378 9.220726 8.927113 2.428294 3.783894 1.397407 2.797697 5.865815 4.407335 0.000000 9.286852 7.200047 10.050317 11.095802 9.903456 12.343465 10.995597 8.959871 13.376321 12.147881 8.567685 13.290442 8.881875 9.108204 8.799877 2.428730 3.768249 2.797986 1.396126 6.177270 4.842775 2.420472 0.000000 10.050370 7.472610 10.602081 11.551558 10.631440 12.857671 11.292546 9.488400 13.814320 12.375501 8.904557 13.596252 9.405981 9.748117 9.471012 2.806547 4.277956 2.423883 2.423698 6.592171 5.151883 1.398015 1.399259 0.000000 3.485389 8.729415 1.112553 2.133692 2.168699 2.891458 3.143742 7.835002 4.174729 4.352485 8.690432 4.771146 6.373298 4.027239 5.488491 9.043458 8.185518 9.678292 9.485031 8.032167 8.562391 10.655983 10.484143 11.034048 0.000000 2.810983 7.072913 1.109892 2.164289 2.174423 3.445723 2.608903 6.457904 4.591493 4.003789 7.150462 4.817315 5.007492 2.918359 4.283392 7.471967 6.568301 8.057753 8.053346 6.375931 6.872056 9.103843 9.102441 9.586815 1.760041 0.000000 2.068060 7.930489 2.174283 3.487889 1.118701 4.034836 4.606156 6.842485 5.411176 5.849292 7.907049 6.188564 5.569336 3.191091 4.370508 8.137561 7.184206 9.066249 8.372303 7.075979 7.662676 10.091615 9.477247 10.282479 2.392787 2.561266 0.000000 2.084013 8.280453 2.193487 2.764347 1.117637 2.723786 4.089256 6.737017 4.021722 5.046189 7.943982 5.023156 5.432238 3.057810 4.292556 9.382813 8.269036 10.266674 9.767750 7.655323 8.502948 11.396026 10.951855 11.714231 2.587931 3.105382 1.782126 0.000000 3.764163 9.299261 2.740561 2.164359 2.852703 1.088412 3.412600 7.678856 2.155258 3.883730 8.791997 3.408148 6.309951 4.194289 5.477591 10.875313 9.746072 11.584442 11.428737 8.891071 9.816448 12.734360 12.595224 13.208807 2.914817 3.811655 3.684865 2.156711 0.000000 4.278395 6.931451 2.724663 2.166346 3.984084 3.413142 1.088023 6.441580 3.883053 2.153667 6.847215 3.406618 5.008480 3.706571 4.845885 8.210240 7.270983 8.484495 9.102353 6.611768 7.211033 9.582401 10.133987 10.355343 3.348315 2.349480 4.732889 4.609200 4.316956 0.000000 5.324091 3.493694 7.221926 7.029059 6.683097 7.410411 6.914947 1.113180 7.659070 7.184851 2.171626 7.552246 2.130105 4.351499 3.038194 7.802393 6.357627 8.482522 8.695411 4.010876 5.482441 9.870003 10.051326 10.583076 8.325786 7.079543 7.373707 7.016254 7.778054 6.923448 0.000000 4.906771 2.847216 7.049250 7.225534 6.352838 7.790211 7.252661 1.109912 8.325765 7.829023 2.182006 8.346093 2.166178 4.128917 2.661119 6.439594 4.999093 7.298497 7.182652 2.893524 4.291007 8.654101 8.555104 9.214085 8.106210 6.773663 6.805384 6.846841 8.048320 7.103442 1.760935 0.000000 5.636525 10.072830 4.682912 3.413381 5.083619 2.156327 3.884171 8.342103 1.089093 3.405687 9.327872 2.159089 7.085061 5.597857 6.643344 12.402812 11.204654 12.958093 13.149849 9.964084 11.022936 14.167509 14.344141 14.823223 4.958737 5.555885 6.053191 4.492398 2.478195 4.972143 8.192870 8.947861 0.000000 5.991152 7.946441 4.672514 3.414112 5.792248 3.884327 2.156539 7.224052 3.405721 1.088996 7.529688 2.158828 5.959949 5.243679 6.135093 10.152983 9.139341 10.288142 11.191914 8.002929 8.789631 11.425300 12.244614 12.354561 5.223060 4.676531 6.739892 6.060239 4.972716 2.475895 7.390539 8.112012 4.306115 0.000000 6.284928 2.078681 7.555310 7.314226 7.476773 8.029905 6.748074 2.190973 8.206653 6.963340 1.117700 7.705829 2.751657 5.072600 4.072319 6.755629 5.476383 7.042530 7.934353 3.113736 4.325849 8.402401 9.158976 9.368794 8.638581 7.098354 8.156231 8.071940 8.661179 6.430092 2.561311 3.110447 8.949189 6.821297 0.000000 6.964814 2.072755 8.666260 8.590292 8.314216 9.237908 8.217341 2.178738 9.507914 8.524969 1.118603 9.170499 3.474812 5.910950 4.609787 6.801523 5.535119 7.243247 7.829295 3.146560 4.344263 8.568237 9.065048 9.396682 9.755023 8.242472 8.878172 8.872031 9.726203 7.934725 2.425907 2.551653 10.176093 8.486728 1.780659 0.000000 6.534326 9.479606 5.399811 3.896196 6.214330 3.409839 3.409947 8.138826 2.160179 2.160156 8.760726 1.087579 6.934937 6.028531 6.928460 12.098920 10.951754 12.405114 13.054063 9.584609 10.585807 13.604356 14.198252 14.456909 5.835799 5.883636 7.256124 6.022910 4.305172 4.303643 8.012786 8.979346 2.488021 2.488249 8.116454 9.607386 0.000000 3.995714 3.338592 5.143677 4.898541 5.081192 5.620067 4.516430 2.195192 5.954678 4.931963 2.698177 5.644059 1.092147 2.721128 2.129033 6.821109 5.443327 7.329401 7.855157 3.495150 4.761953 8.707482 9.152763 9.533727 6.243596 4.815589 5.856860 5.653570 6.221143 4.339185 2.689996 3.094305 6.749876 5.074809 2.472293 3.719625 6.254857 0.000000 2.141893 5.317999 2.701558 2.621738 2.781199 3.508295 2.691796 4.163755 4.244648 3.603070 4.999898 4.287960 2.667237 1.101966 2.190874 7.324858 6.074191 7.957102 8.131213 4.945585 5.913228 9.230067 9.381123 9.879178 3.810190 2.561980 3.666243 3.422324 4.039924 2.708750 4.629517 4.668865 5.142285 4.181686 4.906265 6.042905 5.203364 2.456881 0.000000 2.551951 4.542809 4.976670 5.363648 4.015949 5.851997 5.785302 2.761156 6.649116 6.593035 4.119788 6.990019 2.135350 2.183505 1.093793 6.821707 5.411165 7.833914 7.366198 4.040509 5.228479 9.145645 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4.531830 2.226310 6.049131 5.050669 2.825230 5.795043 1.103061 2.707494 2.127024 7.144512 5.771816 7.911424 7.966105 3.795724 5.039178 9.258745 9.308822 9.895839 6.120435 4.625576 5.735368 5.723478 6.199392 4.316735 2.637075 3.125167 6.865148 5.234477 2.578959 3.801614 6.461266 0.000000 2.132437 5.444394 2.598187 2.691892 2.713943 3.638627 2.860318 4.213348 4.482537 3.879417 5.076296 4.589309 2.701942 1.109020 2.190560 7.542564 6.342425 8.516862 7.996160 5.172888 6.093522 9.717610 9.267787 10.063688 3.697810 2.352861 3.498183 3.484392 4.115276 2.807492 4.676593 4.710887 5.384925 4.473645 4.962711 6.100180 5.540108 2.446335 0.000000 2.609653 4.493890 5.027376 5.388319 4.085533 5.816880 5.880014 2.826553 6.631505 6.690383 4.130379 7.037048 2.149830 2.180186 1.098839 6.454996 5.099054 7.631272 6.834944 3.914836 4.989205 8.893185 8.223577 9.162274 6.014568 4.985335 4.525780 4.536823 5.833262 5.942018 3.443611 2.514109 7.203050 7.298932 4.704818 4.882645 7.855225 3.114793 3.137376 0.000000 5.489753 3.981224 7.266532 8.212053 6.524777 9.125012 8.504714 4.991212 10.171347 9.619910 5.002557 10.403263 4.891240 5.233158 4.605740 2.182616 1.101463 3.493772 2.641437 2.677920 2.118978 4.646983 4.050421 4.876584 7.989653 6.682841 6.262536 7.362070 9.178007 8.038757 6.077678 4.546877 10.944981 10.017240 5.729832 5.664340 11.322852 5.518110 5.818485 4.320086 0.000000 8.840927 4.792086 10.036102 10.883787 9.725285 12.027795 10.765632 7.147027 12.949880 11.786103 6.266829 12.843959 7.360594 8.280697 7.649050 2.189148 2.790115 1.095454 3.443561 4.210967 2.798484 2.167027 3.922523 3.439550 10.711700 9.167355 9.475069 10.712094 12.311579 10.006328 8.163593 7.022229 13.860010 11.867173 6.695982 6.658090 13.680266 7.600621 8.478529 7.688403 3.869516 0.000000 6.793642 6.255040 8.337055 9.545558 7.522186 10.467629 9.999947 7.319685 11.669191 11.252626 7.355890 12.035929 7.095471 6.896445 6.577758 2.180263 2.686625 3.439993 1.097316 4.982991 4.058948 3.915259 2.175047 3.439468 8.813215 7.776208 6.928685 8.314893 10.371544 9.504772 8.394866 6.810840 12.427288 11.722252 8.051353 7.988694 13.031210 7.686660 7.507308 6.197363 2.362581 4.352429 0.000000 4.782959 2.133510 6.693225 7.225348 6.081204 8.037826 7.325968 2.597240 8.840565 8.200122 2.713392 8.920210 2.767154 4.061122 2.961418 4.162129 2.691830 5.097231 4.993037 1.108776 2.187629 6.459372 6.381475 7.015660 7.645258 6.181596 6.242410 6.857255 8.252359 6.966563 3.691601 2.300322 9.588457 8.514720 3.522538 3.456039 9.715896 3.488822 4.566409 2.882619 2.409791 4.970638 4.763201 0.000000 7.415649 2.597693 8.765015 9.401228 8.462453 10.467064 9.219571 5.016956 11.265642 10.116706 4.072800 11.109647 5.349516 6.657122 5.841241 2.853748 2.164418 2.845458 4.253498 2.169842 1.096986 4.214184 5.272271 5.262173 9.593258 7.958856 8.435259 9.410515 10.815137 8.548100 6.004238 4.995978 12.144405 10.185152 4.533730 4.509375 11.882951 5.597770 6.836607 5.966686 3.114384 2.194529 4.745386 3.129709 0.000000 10.678572 7.277186 11.716050 12.733698 11.397480 13.921108 12.685726 9.569424 14.946410 13.802070 8.750518 14.897180 9.692398 10.300157 9.823209 3.454189 4.715627 2.171261 3.913810 6.614778 5.161651 1.095868 3.438801 2.180185 12.233276 10.827368 10.955116 12.387454 14.135845 11.874817 10.607830 9.374815 15.872103 13.904178 9.169740 9.130077 15.786092 9.932682 10.515247 9.795687 5.618045 2.488916 5.011126 7.247900 4.680770 0.000000 9.071213 8.323930 10.311153 11.623729 9.600789 12.611137 12.055065 9.711383 13.864906 13.361622 9.571589 14.219192 9.505565 9.238099 9.028034 3.459004 4.666951 3.922808 2.174914 7.142337 5.950398 3.440773 1.095678 2.179944 10.623399 9.690480 8.859657 10.398772 12.496478 11.467075 10.799090 9.230251 14.651260 13.792332 10.212016 10.151678 15.239739 10.011017 9.762363 8.689159 4.722589 5.018201 2.501618 7.119900 6.301868 4.347124 0.000000 10.791933 8.739002 11.850802 13.072936 11.361194 14.193843 13.268817 10.655641 15.368498 14.518069 10.151474 15.525960 10.601389 10.716678 10.409409 3.951554 5.421252 3.444040 3.440716 7.786479 6.372249 2.184167 2.182279 1.095615 12.210046 11.068160 10.710562 12.270156 14.233882 12.532933 11.743392 10.304176 16.241066 14.781281 10.683001 10.631890 16.501720 10.965559 11.074685 10.223053 5.950817 4.341319 4.345892 8.110876 6.285413 2.513175 2.515433 0.000000 0.3487190 0.0719796 0.0640949 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 13985 LenP2D= 42194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -960.476103747094 -960.618691646677 -0.142587899583 -960.819167163332 -0.200475516655 -960.809417319625 0.009749843707 -960.831893527234 -0.022476207609 -960.833193370082 -0.001299842848 -960.833253650599 -0.000060280517 -960.833260239645 -0.000006589046 -960.833361654969 -0.000101415325 -960.833360054389 0.000001600580 -960.833362161095 -0.000002106705 -960.833362141898 0.000000019196 -960.833362181797 -0.000000039899 -960.833362183786 -0.000000001989 -960.833362183812 -0.000000000026 -960.833362183871 -0.000000000059 -960.833362184 16 9.566447622242e+02 -5.659088793124e+03 2.027701482210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20210990e-01 -4.52655903e-01 -2.20307356e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008861213 -0.010621707 0.011910288 0.003221239 0.011610684 -0.014957741 -0.007027071 -0.007073508 0.004865417 -0.006825524 -0.000824830 0.003748380 -0.000735518 -0.006581299 0.011910651 0.002396975 -0.000858551 0.003224649 -0.002223020 0.000369447 -0.001509716 0.004821457 0.008014126 0.001193324 0.010560933 -0.002095835 -0.001014014 -0.006539693 0.002990246 -0.008956144 0.002697880 0.011282917 -0.004160982 0.004569213 0.001276634 -0.009135290 -0.003553904 0.018553973 -0.006091521 -0.002916710 0.021693800 -0.000192052 0.004921111 -0.029471975 0.004930349 0.012912677 -0.000287866 -0.002299162 -0.013876641 -0.014466309 0.017824441 -0.003032977 0.003681371 -0.006821101 0.002158954 -0.003982456 0.004225261 -0.020231062 -0.005566124 0.011190012 0.021948334 0.011856809 -0.018640187 -0.006796485 0.001915572 -0.007997360 -0.001292652 -0.001687948 0.010692411 -0.009870419 -0.001323328 0.004248041 0.001791685 0.001629695 0.002464259 0.001674664 0.001407952 -0.000781398 0.003592043 0.001387513 -0.004823857 -0.005141335 0.001060039 0.001578851 0.003141583 -0.001941411 0.003830480 -0.005821663 0.000807746 0.001929264 -0.002518939 0.001617074 -0.002253714 -0.000536792 -0.002221223 -0.000484812 0.004684482 -0.000904378 -0.000809636 -0.002613637 0.001448666 -0.004035462 0.000766801 0.001539835 0.004083730 -0.001137745 -0.005396028 -0.001763375 0.002324569 0.000725019 -0.005040477 -0.000818188 -0.005319414 -0.004813302 -0.000904321 -0.004048731 -0.002261347 0.000188267 0.001042973 0.002172708 0.006517785 0.001168151 0.001439906 0.001551347 -0.000093031 -0.004284292 0.004627293 -0.000291164 0.002831278 0.004790237 -0.000886747 -0.000079210 -0.000642401 0.000637349 -0.000438675 -0.003712701 -0.000045707 -0.003059676 -0.000971709 -0.000793789 0.004706082 -0.004979637 -0.000934236 0.001704725 0.029471975 0.006946332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.847804992659 -960.847849107388 -0.000044114729 -960.847849272074 -0.000000164686 -960.847849509166 -0.000000237092 -960.847849572633 -0.000000063467 -960.847849580792 -0.000000008159 -960.847849581725 -0.000000000933 -960.847849581901 -0.000000000176 -960.847849581891 0.000000000010 -960.847849582 9 9.557174694211e+02 -5.606273440807e+03 2.001804314920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15981 0.83031 0.88878 0.74380 0.83699 0.93288 1.12589 0.26115 -0.01881 0.25166 1.15981 0.83030 0.88892 0.74584 1.02727 0.90599 0.96043 0.16853 0.22238 0.10538 1.17425 0.81419 0.72041 0.67792 0.89500 0.91225 0.87153 0.18954 0.23039 0.08844 1.17443 0.81401 0.75741 0.38649 0.90771 0.76530 0.89738 -0.23716 0.17292 -0.14692 1.17434 0.81421 0.73456 0.64601 0.94278 0.80017 0.89081 0.21416 0.11554 0.16267 1.17438 0.81405 0.75053 0.55202 0.91380 0.77974 0.92228 0.04951 0.24721 0.17427 1.17440 0.81407 0.75163 0.54700 0.93010 0.77856 0.90209 0.22015 0.24870 0.07342 1.17426 0.81422 0.72399 0.65277 0.88603 0.86842 0.92286 0.16627 0.09456 0.19046 1.17442 0.81413 0.75539 0.52772 0.93645 0.76390 0.90194 0.15146 0.22789 -0.01884 1.17442 0.81415 0.75577 0.51974 0.91380 0.76642 0.92169 -0.03042 0.24130 0.14650 1.17435 0.81423 0.73537 0.64090 0.79679 0.92705 0.90772 0.13009 0.19634 0.16464 1.17442 0.81418 0.75451 0.53502 0.91961 0.77089 0.91311 0.04857 0.23033 0.08600 1.17449 0.81408 0.76036 0.48144 0.73507 0.90384 0.92340 0.22926 0.01245 0.07615 1.17448 0.81412 0.77753 0.48287 0.74330 0.91216 0.91626 0.21955 0.00971 0.17529 1.17444 0.81402 0.75941 0.50724 0.76663 0.90507 0.93144 0.22714 0.06303 0.10950 1.17439 0.81396 0.76017 0.40621 0.90767 0.81918 0.86998 -0.18764 0.04188 -0.08975 1.17443 0.81396 0.75825 0.54212 0.91170 0.80663 0.87785 0.10632 0.20266 0.11443 1.17438 0.81403 0.75226 0.55867 0.91040 0.81785 0.88195 0.05324 0.21622 0.19934 1.17440 0.81404 0.75385 0.55332 0.93226 0.80980 0.86344 0.16220 0.20083 0.12875 1.17447 0.81405 0.77511 0.49251 0.93247 0.79320 0.84797 0.08925 0.18996 0.12339 1.17441 0.81397 0.75623 0.52913 0.91147 0.81372 0.88002 0.08053 0.17105 0.09390 1.17442 0.81412 0.75530 0.52728 0.93059 0.80978 0.86357 0.11064 0.17620 0.07229 1.17441 0.81415 0.75508 0.52779 0.91011 0.81549 0.87998 -0.03327 0.20772 0.18196 1.17443 0.81416 0.75683 0.52941 0.93020 0.80449 0.86357 0.11316 0.15747 0.09602 0.50864 0.26761 0.51272 0.26576 0.51086 0.26003 0.51164 0.26428 0.51694 0.26169 0.51653 0.25006 0.50636 0.27280 0.51165 0.26484 0.51631 0.25954 0.51629 0.25888 0.51041 0.26823 0.51031 0.25785 0.51594 0.25627 0.51337 0.26771 0.51473 0.26820 0.51180 0.23165 0.51469 0.26627 0.51716 0.25290 0.51575 0.25417 0.51464 0.27251 0.51317 0.23907 0.51590 0.25703 0.51599 0.25607 0.51563 0.25396 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.012443 -0.014861 -0.573936 0.508423 -0.495258 -0.377791 -0.440104 -0.493834 -0.234456 -0.223369 -0.487467 -0.246631 -0.110537 -0.225264 -0.257919 0.483955 -0.308345 -0.378337 -0.392897 -0.232381 -0.224414 -0.234177 -0.233410 -0.239731 0.223755 0.221516 0.229115 0.224082 0.221370 0.233410 0.220838 0.223512 0.224150 0.224823 0.221357 0.231836 0.227790 0.218921 0.217067 0.256554 0.219044 0.229944 0.230075 0.212856 0.247761 0.227062 0.227937 0.230411 0.00000 4.94300848e-02 -3.49070115e-01 -1.05045968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1256 -0.8872 -0.2670 0.9350 -130.0928 -142.9789 -134.5137 3.4157 -9.9745 -4.0086 5.7690 -7.1171 1.3480 3.4157 -9.9745 -4.0086 -102.7091 -50.9806 -4.7481 29.3538 -2.0106 24.5546 -17.9969 -24.5925 17.2192 -2.4481 -10192.6544 -6389.6525 -4476.5905 2217.8855 2572.7634 2960.4773 -1544.0545 2839.0780 -1377.2393 -2881.6902 -2451.0027 -2018.9432 -439.2717 1184.1505 1042.5532 0 -960.8478496 6.58E-9 3.836E-5 4.28913,-5.2913649,1.0022349,2.5394936,-7.4157966,-2.9802664 C01 [X(C22H24N2)] 0.0494301 -0.3490701 -0.105046 @ -0.000004675 0.000025163 0.000035626 0.000009565 0.000060092 -0.000091958 0.000035616 0.000049475 -0.000040671 0.000019082 -0.000005854 0.000004354 0.000063426 -0.000038723 -0.000007013 0.000004769 -0.000010445 0.000037523 -0.000060851 -0.000001061 0.000013385 -0.000007781 -0.000128410 0.000011705 0.000000401 0.000004961 -0.000010908 0.000026378 0.000005178 -0.000012550 -0.000038478 0.000028875 -0.000000133 0.000003320 0.000001044 -0.000005044 -0.000001266 0.000020849 -0.000092064 -0.000096513 -0.000116227 -0.000071527 0.000048847 0.000059682 0.000114447 0.000096443 0.000039600 -0.000078988 -0.000084772 0.000004905 -0.000005328 -0.000019498 -0.000030356 0.000016140 -0.000001083 -0.000019063 0.000043472 0.000081280 -0.000182756 0.000048601 -0.000047167 0.000063589 0.000033300 0.000031620 0.000008162 -0.000033811 -0.000005985 0.000005283 0.000025575 -0.000024128 -0.000035339 0.000030995 -0.000024314 -0.000021466 0.000013286 -0.000004506 -0.000021466 0.000015599 -0.000018906 0.000021108 0.000021176 -0.000012010 -0.000010228 -0.000008860 -0.000000542 0.000007588 -0.000021660 0.000028125 -0.000006151 -0.000000337 0.000009896 0.000031471 -0.000001217 0.000013405 0.000031069 -0.000010113 -0.000004314 0.000002584 -0.000003556 0.000005248 -0.000002751 0.000002307 0.000003931 -0.000003808 -0.000000295 0.000002109 0.000027432 0.000002205 -0.000006168 0.000000000 0.000006424 0.000006055 0.000029405 0.000023918 0.000024118 0.000042099 0.000027149 -0.000004556 0.000003888 -0.000034911 -0.000008234 -0.000027432 0.000013251 -0.000005888 0.000007928 0.000002212 -0.000004069 0.000008578 -0.000000989 -0.000038372 0.000063702 0.000000752 0.000006271 0.000000627 -0.000002230 -0.000005178 -0.000003831 0.000009544 0.000002485 -0.000006119 -0.000012400 0.000006867 0.000017149 -0.000006383 292.24879999999985 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248301 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20373.inp" -scrdir="/scratch/" chk=000248301-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 000248301 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000069 0.077015 0.024975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.9037952180 288 672 288 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 48 48 48 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 0 292.24879999999985 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.335591 0.000000 2.629580 7.830405 0.000000 3.339705 8.098867 1.527621 0.000000 1.476495 7.555708 1.554411 2.620950 0.000000 3.841576 8.987906 2.570939 1.419183 3.144155 0.000000 4.255971 7.828840 2.557523 1.419383 3.805919 2.434942 0.000000 4.968142 2.630948 6.751287 6.722657 6.319522 7.277914 6.625041 0.000000 5.012767 9.562904 3.870662 2.464235 4.508961 1.412734 2.815615 7.704133 0.000000 5.340536 8.483034 3.863659 2.467165 4.996274 2.820127 1.413145 7.092613 2.441128 0.000000 6.107397 1.475833 7.632074 7.646042 7.377724 8.376299 7.334966 1.556921 8.780619 7.794282 0.000000 5.665092 9.333733 4.383467 2.856426 5.287180 2.452002 2.449498 7.621045 1.414199 1.413948 8.511954 0.000000 3.664423 3.297221 5.251926 5.248046 4.921358 5.894283 5.196443 1.511693 6.428205 5.797027 2.578926 6.388541 0.000000 1.308551 5.310256 2.953980 3.306624 2.431225 4.005294 3.803912 3.913081 4.955061 4.796641 4.976902 5.301690 2.490335 0.000000 2.408615 4.213375 4.417033 4.644963 3.784833 5.221422 4.953071 2.559786 5.980375 5.750452 3.766108 6.224042 1.366003 1.464884 0.000000 7.424698 4.952008 8.833429 9.856627 8.281618 10.911309 10.011150 6.706705 11.973626 11.159653 6.293054 12.093910 6.705317 7.135680 6.611473 0.000000 6.315333 3.664166 7.900257 8.796320 7.320298 9.795705 8.934294 5.242975 10.790890 10.015960 4.916783 10.897662 5.274139 5.903956 5.239530 1.470513 0.000000 8.636816 5.356448 9.872674 10.844148 9.464677 11.969991 10.855088 7.488611 12.981178 11.960438 6.803457 12.982872 7.591451 8.232283 7.686052 1.426740 2.547732 0.000000 7.531580 6.153225 8.947171 10.118288 8.267152 11.123096 10.442682 7.589878 12.287365 11.675535 7.398387 12.547825 7.456576 7.489050 7.115508 1.425182 2.492611 2.445492 0.000000 5.689919 1.311059 7.354742 7.848346 6.912690 8.755886 7.777025 2.955452 9.502695 8.609834 2.432273 9.440845 3.317668 4.856740 3.821065 3.880205 2.484601 4.540498 4.968062 0.000000 6.465408 2.405764 7.989526 8.679500 7.557564 9.689771 8.632453 4.413608 10.545052 9.582763 3.780584 10.501569 4.643884 5.790071 4.959075 2.547016 1.372630 3.081775 3.795833 1.459891 0.000000 9.741799 6.756701 10.870170 11.930176 10.468119 13.080307 11.971623 8.887460 14.143501 13.124289 8.208649 14.170147 8.951469 9.434487 8.976274 2.464416 3.829688 1.408131 2.817943 5.944316 4.487236 0.000000 8.780008 7.407912 10.039801 11.277169 9.402209 12.312718 11.601677 8.976443 13.512174 12.867841 8.711551 13.775306 8.840826 8.796736 8.496325 2.470087 3.798382 2.827137 1.410382 6.280932 5.008943 2.445622 0.000000 9.813894 7.672922 10.953984 12.137071 10.447723 13.246406 12.324538 9.560605 14.398155 13.554545 9.074060 14.547534 9.516442 9.694395 9.343193 2.855943 4.325688 2.452202 2.446451 6.698363 5.293500 1.417032 1.413995 0.000000 3.498890 8.830527 1.109745 2.156961 2.147403 2.949035 3.168251 7.843088 4.241628 4.398298 8.701135 4.836834 6.346869 4.012331 5.474705 9.446696 8.631740 10.480985 9.441518 8.299292 8.825907 11.385206 10.438717 11.372856 0.000000 2.886450 7.186050 1.108043 2.166208 2.188486 3.467196 2.629489 6.442732 4.629041 4.040273 7.128925 4.863920 4.948392 2.894024 4.269098 8.089299 7.204823 9.040972 8.282916 6.721132 7.255840 10.026526 9.351510 10.175362 1.770166 0.000000 2.076168 7.859177 2.177005 3.534408 1.109354 4.120482 4.665153 6.896690 5.518343 5.938837 7.872404 6.300747 5.553276 3.133092 4.367339 7.892004 7.087477 9.102284 7.712431 7.066595 7.514217 9.998915 8.755451 9.850225 2.373735 2.548511 0.000000 2.078043 8.378525 2.196922 2.852753 1.109216 2.844488 4.212096 6.886987 4.182565 5.214303 8.079405 5.207965 5.548763 3.130654 4.370501 9.202000 8.220357 10.431134 9.127270 7.755943 8.471593 11.433479 10.260612 11.363857 2.526384 3.107660 1.759062 0.000000 3.716578 9.420114 2.783893 2.182775 2.900404 1.096780 3.433879 7.645471 2.170780 3.916819 8.848973 3.439525 6.294211 4.212407 5.425386 11.025788 9.942754 12.167382 11.112083 9.065960 9.963800 13.242468 12.282563 13.303459 2.987485 3.840686 3.778943 2.242043 0.000000 4.443901 7.343650 2.752519 2.178096 4.069234 3.431338 1.097944 6.500321 3.913534 2.175773 7.007680 3.441185 5.078883 3.860292 4.953208 9.372020 8.364689 10.124523 9.856214 7.298141 8.039469 11.209190 10.970128 11.607740 3.354882 2.362467 4.768282 4.710856 4.344508 0.000000 5.502357 3.499575 7.204788 6.956315 6.819136 7.349001 6.803959 1.111301 7.585129 7.060689 2.146674 7.449801 2.141921 4.446521 3.175676 7.797122 6.335733 8.549789 8.682789 4.011409 5.470103 9.952592 10.070437 10.648949 8.311779 7.003195 7.515508 7.264181 7.748882 6.804347 0.000000 4.999574 2.912364 7.104444 7.225056 6.439908 7.710484 7.315342 1.107574 8.237619 7.871535 2.208748 8.317589 2.164166 4.161913 2.700380 6.375259 4.919690 7.260167 7.154217 2.888189 4.267043 8.633285 8.547963 9.212851 8.165937 6.858901 6.915673 6.950261 7.933477 7.234071 1.774952 0.000000 5.665365 10.366683 4.745194 3.452669 5.180710 2.175730 3.911714 8.345952 1.096118 3.436242 9.511048 2.179238 7.153504 5.721253 6.663059 12.820922 11.615771 13.872943 13.095566 10.303813 11.389629 15.044066 14.332995 15.266400 5.032737 5.597340 6.168711 4.650529 2.492226 5.009637 8.136552 8.815371 0.000000 6.174773 8.530603 4.733876 3.455642 5.922326 3.916242 2.177305 7.317591 3.437010 1.096142 7.833019 2.180160 6.118344 5.475005 6.292055 11.438103 10.305479 12.128905 12.056735 8.795985 9.758499 13.297283 13.234101 13.822017 5.265427 4.715008 6.827398 6.235100 5.012949 2.500684 7.248087 8.198245 4.345899 0.000000 6.341376 2.081244 7.514387 7.386642 7.484676 8.168517 6.880660 2.187909 8.463784 7.228770 1.110060 8.028055 2.781907 5.105301 4.104514 6.898957 5.576304 7.307432 8.046760 3.157394 4.387945 8.694552 9.327836 9.620833 8.577711 6.961154 8.051256 8.213809 8.764593 6.499444 2.507473 3.114313 9.241043 7.134201 0.000000 7.049826 2.076819 8.673225 8.629227 8.366998 9.277895 8.310103 2.184115 9.602386 8.671836 1.109463 9.317796 3.502637 5.953523 4.660340 6.845314 5.520122 7.262164 7.987881 3.109512 4.344743 8.649265 9.270348 9.569191 9.753020 8.209732 8.875691 9.011853 9.736367 8.026954 2.382236 2.578340 10.272039 8.674359 1.763599 0.000000 6.667278 9.985577 5.479158 3.952172 6.353732 3.445790 3.444215 8.206917 2.182915 2.182878 9.063886 1.095747 7.087663 6.246997 7.046337 13.016810 11.788489 13.872366 13.524294 10.199278 11.314832 15.085119 14.768290 15.512703 5.908935 5.938532 7.379962 6.223368 4.343473 4.347494 7.909205 8.945615 2.514522 2.516314 8.519275 9.792587 0.000000 4.007026 3.554568 5.029922 4.857108 5.035748 5.624125 4.531830 2.226310 6.049131 5.050669 2.825231 5.795042 1.103062 2.707495 2.127024 7.144512 5.771817 7.911424 7.966105 3.795725 5.039178 9.258745 9.308823 9.895839 6.120435 4.625576 5.735368 5.723477 6.199392 4.316735 2.637075 3.125167 6.865149 5.234478 2.578959 3.801615 6.461267 0.000000 2.132437 5.444394 2.598187 2.691891 2.713943 3.638627 2.860318 4.213348 4.482537 3.879417 5.076296 4.589309 2.701942 1.109020 2.190560 7.542564 6.342425 8.516862 7.996160 5.172889 6.093522 9.717610 9.267787 10.063688 3.697811 2.352861 3.498184 3.484392 4.115276 2.807492 4.676593 4.710886 5.384926 4.473645 4.962711 6.100181 5.540108 2.446335 0.000000 2.609654 4.493890 5.027376 5.388319 4.085533 5.816880 5.880015 2.826553 6.631506 6.690384 4.130379 7.037048 2.149830 2.180186 1.098840 6.454995 5.099054 7.631272 6.834944 3.914835 4.989205 8.893184 8.223577 9.162274 6.014568 4.985336 4.525779 4.536823 5.833262 5.942018 3.443611 2.514108 7.203051 7.298933 4.704819 4.882645 7.855226 3.114794 3.137376 0.000000 5.489753 3.981224 7.266532 8.212052 6.524777 9.125012 8.504714 4.991212 10.171347 9.619910 5.002556 10.403263 4.891239 5.233158 4.605740 2.182616 1.101463 3.493773 2.641436 2.677919 2.118977 4.646983 4.050422 4.876584 7.989653 6.682841 6.262536 7.362070 9.178007 8.038757 6.077678 4.546876 10.944981 10.017240 5.729832 5.664340 11.322852 5.518110 5.818485 4.320086 0.000000 8.840927 4.792086 10.036101 10.883787 9.725285 12.027795 10.765632 7.147027 12.949880 11.786103 6.266829 12.843959 7.360594 8.280697 7.649050 2.189147 2.790115 1.095453 3.443560 4.210967 2.798484 2.167027 3.922523 3.439549 10.711700 9.167355 9.475069 10.712093 12.311578 10.006328 8.163593 7.022229 13.860010 11.867173 6.695982 6.658091 13.680266 7.600621 8.478529 7.688403 3.869516 0.000000 6.793642 6.255040 8.337055 9.545558 7.522186 10.467629 9.999947 7.319686 11.669191 11.252626 7.355890 12.035929 7.095471 6.896445 6.577758 2.180263 2.686625 3.439993 1.097316 4.982991 4.058948 3.915259 2.175046 3.439468 8.813215 7.776208 6.928685 8.314894 10.371545 9.504773 8.394866 6.810839 12.427288 11.722252 8.051353 7.988695 13.031211 7.686661 7.507308 6.197362 2.362581 4.352429 0.000000 4.782959 2.133510 6.693225 7.225348 6.081205 8.037826 7.325968 2.597239 8.840565 8.200122 2.713392 8.920210 2.767154 4.061123 2.961418 4.162129 2.691831 5.097232 4.993037 1.108776 2.187629 6.459373 6.381476 7.015660 7.645258 6.181596 6.242410 6.857255 8.252359 6.966563 3.691600 2.300321 9.588457 8.514721 3.522537 3.456039 9.715896 3.488822 4.566409 2.882618 2.409792 4.970638 4.763202 0.000000 7.415650 2.597694 8.765015 9.401228 8.462453 10.467065 9.219571 5.016956 11.265643 10.116706 4.072800 11.109648 5.349516 6.657122 5.841241 2.853747 2.164418 2.845458 4.253497 2.169842 1.096986 4.214183 5.272271 5.262173 9.593259 7.958856 8.435260 9.410515 10.815137 8.548101 6.004238 4.995978 12.144406 10.185153 4.533731 4.509375 11.882952 5.597771 6.836607 5.966686 3.114384 2.194529 4.745386 3.129709 0.000000 10.678572 7.277186 11.716050 12.733698 11.397480 13.921109 12.685726 9.569424 14.946410 13.802070 8.750518 14.897180 9.692398 10.300157 9.823209 3.454189 4.715627 2.171261 3.913810 6.614778 5.161651 1.095868 3.438801 2.180185 12.233276 10.827368 10.955116 12.387454 14.135845 11.874818 10.607830 9.374814 15.872103 13.904178 9.169740 9.130078 15.786092 9.932682 10.515247 9.795687 5.618045 2.488916 5.011126 7.247900 4.680770 0.000000 9.071213 8.323929 10.311153 11.623728 9.600788 12.611137 12.055064 9.711382 13.864906 13.361621 9.571589 14.219192 9.505564 9.238099 9.028034 3.459004 4.666950 3.922808 2.174914 7.142337 5.950397 3.440773 1.095677 2.179944 10.623399 9.690480 8.859657 10.398772 12.496478 11.467075 10.799089 9.230251 14.651260 13.792332 10.212016 10.151678 15.239739 10.011016 9.762363 8.689159 4.722589 5.018201 2.501617 7.119900 6.301868 4.347124 0.000000 10.791933 8.739002 11.850801 13.072935 11.361193 14.193843 13.268816 10.655641 15.368498 14.518068 10.151474 15.525960 10.601388 10.716677 10.409409 3.951554 5.421251 3.444039 3.440715 7.786478 6.372249 2.184166 2.182278 1.095614 12.210046 11.068160 10.710561 12.270156 14.233881 12.532933 11.743392 10.304175 16.241066 14.781280 10.683000 10.631890 16.501720 10.965559 11.074685 10.223052 5.950817 4.341318 4.345891 8.110876 6.285412 2.513175 2.515432 0.000000 C22H24N2 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 0 292.24879999999985 AuxInfo=1/0/N:24,12,13,22,23,9,10,8,15,21,18,19,6,7,17,3,11,14,20,5,16,4,2,1/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,21.3,22.3,23.2,24.2/rA:48N2N2CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;;s6;s7;s2s8;s9s10;s8;s1;s13s14;;s16;s16;s16;s2;s17s20;s18;s19;s22s23;s3;s3;s5;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3487190 0.0719796 0.0640949 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= 18528 NPrTT= 94104 LenC2= 13985 LenP2D= 42194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -960.518909965123 -960.650982197860 -0.132072232737 -960.834405197977 -0.183423000117 -960.819895836074 0.014509361903 -960.846325048728 -0.026429212654 -960.847849380240 -0.001524331512 -960.847928749250 -0.000079369011 -960.847936377332 -0.000007628082 -960.847883705010 0.000052672322 -960.847881065034 0.000002639976 -960.847884819100 -0.000003754066 -960.847884913715 -0.000000094615 -960.847884979896 -0.000000066182 -960.847884984300 -0.000000004403 -960.847884984457 -0.000000000157 -960.847884984537 -0.000000000080 -960.847884984536 0.000000000001 -960.847884985 17 9.557174036847e+02 -5.606273259231e+03 2.001804175344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049372. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.75D+02 1.89D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.58D+02 3.41D+00. 144 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.84D-01 6.22D-02. 144 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.69D-04 7.13D-04. 84 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.04D-08 1.86D-05. 4 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.20D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.14D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.406 -72.728 307.526 25.142 41.344 189.886 532.681 -179.980 682.973 57.125 166.603 385.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4401.900S 2018-01-27T17:44:35.000+01:00 -13.98996 -13.98758 -9.93461 -9.93238 -9.92669 -9.92379 -9.92215 -9.91626 -9.91541 -9.91516 -9.91139 -9.91096 -9.91070 -9.91019 -9.90968 -9.90871 -9.90650 -9.90624 -9.90611 -9.90476 -9.90459 -9.90435 -9.90352 -9.90300 -0.83596 -0.83386 -0.78339 -0.77667 -0.73607 -0.72468 -0.70923 -0.68560 -0.67905 -0.67335 -0.66614 -0.64771 -0.61126 -0.58716 -0.56518 -0.54990 -0.54504 -0.53056 -0.51697 -0.50846 -0.49085 -0.48900 -0.46406 -0.46097 -0.44185 -0.43365 -0.41887 -0.41617 -0.40846 -0.40469 -0.39862 -0.39300 -0.39058 -0.38340 -0.37715 -0.37473 -0.37128 -0.36809 -0.36187 -0.34832 -0.34534 -0.33772 -0.32955 -0.32674 -0.31710 -0.31548 -0.31093 -0.30647 -0.29990 -0.29968 -0.29604 -0.29210 -0.28795 -0.25520 -0.23090 -0.22642 -0.22273 -0.21751 -0.19601 -0.18834 -0.18748 -0.08878 -0.06819 -0.04150 -0.03870 -0.03639 -0.01910 0.02188 0.03073 0.08259 0.08591 0.09234 0.09337 0.09865 0.10074 0.10447 0.10588 0.10907 0.11738 0.12348 0.12446 0.12844 0.12988 0.13364 0.13585 0.13941 0.13985 0.14729 0.15304 0.15596 0.16417 0.16604 0.17163 0.17387 0.17839 0.18159 0.18870 0.19092 0.19589 0.20869 0.21402 0.21992 0.22703 0.23257 0.23411 0.23569 0.24783 0.25870 0.26157 0.26271 0.26518 0.26909 0.27864 0.28088 0.28523 0.28708 0.29007 0.29269 0.29941 0.30414 0.30543 0.31198 0.32086 0.32584 0.33129 0.33616 0.34117 0.34336 0.35163 0.35246 0.35508 0.35689 0.36251 0.36312 0.36703 0.37164 0.37230 0.37427 0.38143 0.38911 0.39347 0.39862 0.40143 0.40303 0.40626 0.40840 0.41041 0.41647 0.41782 0.42962 0.43214 0.43312 0.44131 0.44241 0.45030 0.45224 0.45587 0.46595 0.47024 0.47486 0.48459 0.48874 0.49099 0.51401 0.51558 0.52631 0.53156 0.54497 0.55165 0.55547 0.56236 0.57225 0.58866 0.60063 0.61242 0.61903 0.62180 0.63111 0.63366 0.64423 0.65377 0.66067 0.66492 0.67676 0.68305 0.70151 0.71162 0.71773 0.73270 0.74274 0.75733 0.78827 0.79921 0.86637 0.88859 0.89492 0.90035 0.90417 0.90861 0.91569 0.93402 0.93720 0.94587 0.95591 0.96076 0.96696 0.97975 0.98326 0.99384 1.00044 1.02213 1.03232 1.04798 1.07738 1.07964 1.08384 1.09882 1.11036 1.12541 1.13486 1.15589 1.17230 1.18440 1.18829 1.23274 1.24512 1.27048 1.27717 1.28838 1.31146 1.32344 1.33405 1.35044 1.35842 1.38861 1.42959 1.48020 1.48303 1.55747 1.57203 22.27781 22.31469 22.37987 22.46341 22.52720 22.52858 22.53739 22.55002 22.55489 22.57006 22.58498 22.61004 22.63721 22.64788 22.66637 22.66810 22.68038 22.69189 22.73306 22.75087 22.77722 22.77779 31.53828 31.54540 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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.012467 -0.014869 -0.573994 0.508822 -0.495165 -0.378107 -0.440097 -0.493921 -0.234438 -0.223341 -0.487335 -0.246691 -0.110609 -0.225250 -0.257900 0.483864 -0.308222 -0.378303 -0.392892 -0.232367 -0.224437 -0.234204 -0.233414 -0.239719 0.223716 0.221481 0.229088 0.224056 0.221397 0.233415 0.220849 0.223538 0.224162 0.224798 0.221335 0.231811 0.227824 0.218990 0.217041 0.256560 0.219046 0.229925 0.230081 0.212774 0.247746 0.227072 0.227953 0.230395 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.012467 -0.014869 -0.128797 0.508822 -0.042020 -0.156710 -0.206683 -0.049533 -0.010276 0.001457 -0.034189 -0.018867 0.108381 -0.008209 -0.001340 0.483864 -0.089176 -0.148378 -0.162811 -0.019593 0.023310 -0.007132 -0.005461 -0.009324 0.00000 -2.40211936e-01 -2.46087998e-01 1.30159960e-01 3.40406398e+02 -7.27280614e+01 3.07525763e+02 2.51418104e+01 4.13436428e+01 1.89886348e+02 -3.2261 -0.0007 -0.0005 -0.0002 0.5079 7.5887 11.5009 15.9109 19.5518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4371 15.6956 19.2386 23.2597 33.0615 52.0010 63.0533 72.9343 90.2423 105.1168 120.5247 154.8590 180.5853 191.7458 199.2155 225.1642 274.1994 280.7698 291.5263 307.9073 318.4412 332.2455 347.2210 370.3400 403.4611 403.9420 434.1819 447.4291 472.4376 504.3979 513.6318 542.6534 576.3061 600.8685 615.8256 618.0652 632.4554 695.2859 702.7630 734.8932 752.9687 766.0850 783.6156 821.4570 834.4704 846.0930 851.4341 856.4513 875.8972 892.2255 907.6768 925.1332 927.5310 961.6007 968.4371 974.4724 978.4755 980.1977 986.9900 987.9800 990.8194 992.5923 994.3732 1002.1256 1007.5552 1025.5553 1026.4910 1030.2468 1034.6654 1082.2244 1090.1993 1110.0612 1152.7792 1171.3675 1172.7341 1177.3092 1186.8596 1189.8907 1191.8823 1198.1840 1205.9632 1227.0489 1230.8378 1245.1059 1261.1397 1263.2613 1281.9140 1294.6115 1306.1784 1322.4175 1328.5670 1337.1054 1341.5834 1347.3499 1371.4796 1373.0420 1381.9586 1391.0507 1437.7430 1438.8465 1442.5596 1443.6109 1453.2898 1459.9718 1484.1011 1484.6968 1581.4193 1592.4870 1602.9311 1613.6160 1615.9306 1616.8148 1639.5100 1656.9768 2954.5476 2965.3530 2967.6235 2973.8452 2979.5792 2984.6833 3005.0141 3007.1978 3027.5735 3027.8817 3068.5376 3079.2782 3108.3574 3112.0705 3118.3532 3118.6137 3126.3339 3131.5970 3132.2581 3139.7446 3142.6912 3150.2910 3161.6532 3165.6761 5.8117 4.9188 4.5178 3.5765 4.5234 4.9281 4.8761 3.9604 3.4127 3.8043 2.8433 3.7476 3.4059 2.8952 3.0592 2.8791 3.1129 2.4662 3.2577 2.5174 4.1689 3.1335 2.3449 3.3111 2.7782 2.8038 2.9560 3.8356 3.2970 3.2353 2.8875 3.6324 3.4867 2.9245 6.3936 6.2244 3.2343 1.7171 2.0627 2.0706 2.1543 1.6763 1.9441 2.6291 2.7382 1.3488 1.2632 2.0098 1.9362 1.9088 1.7621 1.7893 1.5711 1.5705 1.7624 1.3955 1.3955 2.3406 2.0674 5.9932 2.7081 1.3062 1.3458 1.3855 1.4534 2.3206 2.2776 2.6203 2.9699 1.6589 1.6479 2.5096 1.6614 1.0864 1.1063 1.7551 1.2970 1.2904 1.1224 1.3550 2.3345 1.4155 1.2773 1.1494 1.2987 1.8250 1.3778 1.5520 1.3720 1.3050 1.3360 1.3042 1.3356 1.3849 1.6416 1.4325 6.2879 3.4771 1.3102 1.9967 1.4350 1.2389 1.0961 1.1533 2.2729 2.2900 5.7682 5.9804 5.7385 6.1506 6.4384 6.6026 5.3605 5.9601 1.0630 1.0616 1.0621 1.0685 1.0788 1.0856 1.0993 1.0992 1.0979 1.0954 1.0906 1.0895 1.0878 1.0908 1.0857 1.0870 1.0868 1.0905 1.0901 1.0913 1.0957 1.0959 1.1014 1.1015 0.0004 0.0007 0.0010 0.0011 0.0029 0.0079 0.0114 0.0124 0.0164 0.0248 0.0243 0.0530 0.0654 0.0627 0.0715 0.0860 0.1379 0.1145 0.1631 0.1406 0.2491 0.2038 0.1666 0.2676 0.2664 0.2695 0.3283 0.4524 0.4336 0.4850 0.4488 0.6302 0.6823 0.6221 1.4286 1.4009 0.7622 0.4891 0.6002 0.6589 0.7196 0.5796 0.7033 1.0453 1.1234 0.5689 0.5395 0.8686 0.8752 0.8953 0.8554 0.9023 0.7964 0.8556 0.9739 0.7808 0.7872 1.3250 1.1866 3.4467 1.5664 0.7582 0.7840 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