Gaussian 09 GINC-KIMIK2031 CBGUSER 000268403 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16713.inp" -scrdir="/scratch/" chk=000268403.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 000268403 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 5 7 8 6 9 10 11 12 9 27 28 10 29 30 31 32 33 34 13 35 14 36 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 47 48 49 50 1.3777 1.4477 1.3777 1.4478 1.3657 1.5065 1.5052 1.3657 1.5052 1.5065 1.3067 1.3067 1.5381 1.1126 1.1139 1.5381 1.1115 1.1125 1.1125 1.1115 1.1139 1.1126 1.4734 1.0984 1.4734 1.0985 1.412 1.4036 1.412 1.4036 1.3879 1.0901 1.3879 1.0901 1.3979 1.093 1.3979 1.093 1.4117 1.0873 1.4117 1.0873 1.3993 1.0843 1.3993 1.0843 1.0937 1.0937 1.0978 1.0937 1.0937 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 23 24 5 5 7 6 6 9 3 4 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 5 5 13 6 6 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 7 8 8 9 10 10 11 12 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 35 35 14 36 36 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 19 21 21 20 22 22 45 46 47 46 47 47 48 49 50 49 50 50 117.8465 117.8466 109.8273 120.2382 110.903 120.2376 109.8254 110.9035 122.9375 122.936 108.8246 111.8447 108.6792 110.3444 109.8255 107.2889 108.8318 109.2838 111.8993 108.9749 110.3063 107.4943 108.8296 111.8992 109.2843 110.3069 108.9764 107.4941 108.8281 108.6771 111.8455 109.8227 110.3436 107.2901 119.1009 125.8983 115.0008 119.1127 125.8875 114.9998 118.6724 121.9364 119.3908 118.6679 121.9457 119.386 120.7119 119.8912 119.3966 120.7147 119.8914 119.3936 120.9161 119.5486 119.5353 120.9185 119.5487 119.5327 118.7058 121.8351 119.4591 118.7059 121.8348 119.4593 118.5179 119.7995 121.6826 118.5185 119.7994 121.6821 112.5541 125.6885 121.7574 112.5549 125.6889 121.7562 110.3338 110.3382 101.78 111.9523 110.9986 110.9987 110.3367 110.3351 101.7798 111.9524 110.999 110.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 26 26 24 24 24 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 35 35 6 6 36 36 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 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 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 23 23 25 25 25 24 24 26 26 26 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 19 21 45 46 47 20 22 48 49 50 11 11 9 27 28 9 27 28 10 29 30 10 29 30 12 12 7 31 32 7 31 32 8 33 34 8 33 34 13 35 14 36 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 17 15 17 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 20 179.9375 -0.1342 62.1745 -62.0577 -179.9426 -179.9607 0.1069 62.0797 -62.1526 179.9642 -157.1951 -26.7158 -164.3868 73.4464 -44.816 60.3172 -61.8496 179.888 169.6782 50.7777 -68.1623 -60.3143 -179.2148 61.8452 26.7226 157.2001 -169.678 68.1632 -50.7768 60.3174 -61.8414 179.2186 164.3968 44.8285 -73.4345 -60.3093 -179.8776 61.8594 -171.6951 8.239 171.7001 -8.2357 -59.0383 64.0799 -178.1323 64.0329 -172.8489 -55.0611 -177.8932 -54.7749 63.0129 59.0276 177.8804 -64.0463 178.1214 -63.0258 55.0475 -64.0918 54.761 172.8342 -163.363 16.8662 16.696 -163.0748 163.7537 -16.4705 -16.3037 163.472 -179.8843 0.3079 -0.1075 -179.9153 179.7953 -0.2248 0.0261 -179.994 179.8917 -0.2955 0.1101 179.9229 -179.8052 0.2111 -0.031 179.9853 0.1028 -179.8858 179.9116 -0.0771 -0.1021 179.8882 -179.9159 0.0745 0.056 -179.9428 -179.9238 0.0773 -0.0522 179.9451 179.9315 -0.0712 179.9132 -0.0183 -0.0979 179.9706 -179.9189 0.0165 0.0905 -179.9741 -179.9828 -0.0607 0.016 179.9381 179.9867 0.0601 -0.0105 -179.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 14013 LenP2D= 43032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.42D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00459 0.00590 0.00611 0.00987 0.01059 0.01060 0.01118 0.01366 0.01711 0.01718 0.01728 0.01749 0.01785 0.01978 0.01979 0.01987 0.01987 0.02010 0.02011 0.02051 0.02054 0.02074 0.02075 0.02089 0.02090 0.02095 0.02096 0.02107 0.02108 0.02148 0.02148 0.02371 0.02549 0.02926 0.03998 0.04346 0.04522 0.04644 0.05337 0.05572 0.05964 0.06075 0.07827 0.08695 0.08763 0.08805 0.09060 0.09087 0.09914 0.09973 0.09996 0.10596 0.10596 0.12593 0.15379 0.15713 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16054 0.16074 0.16156 0.16742 0.19424 0.21326 0.21976 0.22000 0.22000 0.22231 0.22437 0.22964 0.22996 0.23916 0.24000 0.24851 0.25000 0.25000 0.25000 0.25000 0.25759 0.27536 0.27968 0.28989 0.30088 0.30302 0.30306 0.31269 0.32030 0.32192 0.32305 0.32325 0.32332 0.32357 0.32362 0.32441 0.33190 0.33854 0.33923 0.33949 0.34300 0.34388 0.34389 0.34389 0.34448 0.34464 0.34541 0.34806 0.34811 0.35117 0.35129 0.35337 0.35485 0.35633 0.36022 0.38541 0.39823 0.40888 0.41121 0.41420 0.41686 0.44319 0.44647 0.44714 0.45209 0.45565 0.45660 0.47151 0.49335 0.49533 0.51399 0.51817 0.53739 0.65371 0.69102 RFO step: Lambda=-2.37095213D-07. 1 2 0.00111679 0.00000082 0.00000095 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.65459 2.76686 2.65459 2.76686 2.62058 2.78950 2.80040 2.62058 2.80040 2.78950 2.49905 2.49905 2.90633 2.10409 2.08242 2.90633 2.08685 2.10544 2.10544 2.08685 2.08242 2.10409 2.77679 2.08750 2.77679 2.08749 2.69403 2.68735 2.69403 2.68735 2.65491 2.07392 2.65491 2.07392 2.66178 2.06866 2.66178 2.06866 2.67811 2.06774 2.67811 2.06774 2.68398 2.06823 2.68398 2.06823 2.09305 2.09309 2.07867 2.09309 2.09305 2.07867 2.05105 2.05105 1.95860 2.14576 1.99578 2.14576 1.95860 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0.00001 -0.00005 -0.00005 -0.00007 -0.00002 -0.00003 -0.00002 0.00000 -0.00008 -0.00005 0.00002 0.00000 0.00007 0.00005 0.00000 0.00018 -0.00002 0.00016 0.00000 -0.00017 0.00002 -0.00015 0.00006 0.00004 0.00004 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00006 -0.00003 -0.00024 -0.00021 0.00005 0.00003 0.00023 0.00020 2.65474 2.76681 2.65474 2.76681 2.62049 2.78947 2.80063 2.62049 2.80063 2.78947 2.49909 2.49909 2.90625 2.10415 2.08244 2.90624 2.08673 2.10547 2.10547 2.08673 2.08244 2.10415 2.77664 2.08750 2.77664 2.08750 2.69397 2.68748 2.69397 2.68748 2.65481 2.07390 2.65481 2.07390 2.66162 2.06863 2.66163 2.06863 2.67798 2.06777 2.67798 2.06777 2.68395 2.06826 2.68395 2.06826 2.09307 2.09311 2.07866 2.09311 2.09307 2.07866 2.05068 2.05068 1.95865 2.14595 1.99560 2.14595 1.95865 1.99560 2.12574 2.12574 1.94360 1.92680 1.87424 1.90068 1.92975 1.88803 1.91438 1.91120 1.93137 1.88480 1.93087 1.89040 1.91438 1.93137 1.91120 1.93087 1.88480 1.89040 1.94360 1.87424 1.92680 1.92975 1.90068 1.88803 2.10587 2.15648 2.02081 2.10587 2.15648 2.02081 2.08507 2.13872 2.05939 2.08507 2.13872 2.05939 2.11766 2.08495 2.08058 2.11766 2.08495 2.08058 2.11709 2.06522 2.10087 2.11709 2.06522 2.10087 2.09069 2.12132 2.07117 2.09069 2.12133 2.07117 2.08847 2.08363 2.11109 2.08847 2.08363 2.11109 2.01450 2.17561 2.09307 2.01450 2.17562 2.09307 1.94387 1.94366 1.83526 1.91137 1.91414 1.91415 1.94366 1.94387 1.83526 1.91137 1.91415 1.91414 3.14000 -0.00299 1.07034 -1.06884 -3.14079 -3.14001 0.00298 1.06885 -1.07034 3.14080 -2.74440 -0.25390 -2.77421 1.39540 -0.65923 0.95954 -1.15403 3.07452 2.86077 0.79531 -1.28731 -0.94419 -3.00964 1.19092 0.25390 2.74440 -2.86077 1.28731 -0.79532 0.94419 -1.19092 3.00964 2.77421 0.65923 -1.39540 -0.95954 -3.07452 1.15404 -3.07197 0.06090 3.07197 -0.06090 -0.91483 1.22057 -2.99657 1.21395 -2.93384 -0.86779 -2.99707 -0.86167 1.20438 0.91483 2.99707 -1.21395 2.99657 -1.20438 0.86779 -1.22057 0.86167 2.93384 -3.11932 0.02170 0.03034 -3.11182 3.11930 -0.02173 -0.03037 3.11179 3.13889 -0.00277 -0.00216 3.13936 -3.13874 0.00468 0.00229 -3.13747 -3.13889 0.00277 0.00216 -3.13936 3.13874 -0.00468 -0.00230 3.13747 0.00061 3.14158 -3.14091 0.00006 -0.00061 -3.14158 3.14091 -0.00006 -0.00088 -3.14076 3.13885 -0.00103 0.00088 3.14076 -3.13885 0.00103 3.14113 0.00087 0.00015 -3.14012 -3.14114 -0.00087 -0.00015 3.14012 -3.14087 -0.00073 -0.00102 3.13912 3.14087 0.00074 0.00103 -3.13911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.005071 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.279538e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 26 26 23 25 24 26 5 7 8 6 9 10 11 12 9 27 28 10 29 30 31 32 33 34 13 35 14 36 15 17 16 18 19 37 20 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 47 48 49 50 1.4047 1.4642 1.4047 1.4642 1.3868 1.4761 1.4819 1.3868 1.4819 1.4761 1.3224 1.3224 1.538 1.1134 1.102 1.538 1.1043 1.1141 1.1141 1.1043 1.102 1.1134 1.4694 1.1047 1.4694 1.1047 1.4256 1.4221 1.4256 1.4221 1.4049 1.0975 1.4049 1.0975 1.4086 1.0947 1.4086 1.0947 1.4172 1.0942 1.4172 1.0942 1.4203 1.0945 1.4203 1.0945 1.1076 1.1076 1.1 1.1076 1.1076 1.1 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 23 24 5 5 7 6 6 9 3 4 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 5 5 13 6 6 14 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 1 1 19 2 2 20 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 7 8 8 9 10 10 11 12 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 35 35 14 36 36 15 17 17 16 18 18 19 37 37 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 19 21 21 20 22 22 45 46 47 46 47 47 48 49 50 49 50 50 117.5163 117.5163 112.2196 122.9431 114.35 122.9432 112.2195 114.35 121.8033 121.8035 111.3525 110.3999 107.3879 108.9077 110.5666 108.1728 109.6973 109.5088 110.6687 107.9848 110.6273 108.2949 109.6973 110.6688 109.5087 110.6272 107.9849 108.2949 111.3526 107.3879 110.3998 110.5666 108.9077 108.1728 120.6505 123.5685 115.7788 120.6503 123.5685 115.779 119.4642 122.5361 117.9997 119.4644 122.5359 117.9998 121.3338 119.4605 119.2056 121.3338 119.4606 119.2056 121.2967 118.3312 120.372 121.2967 118.3312 120.3721 119.7817 121.5456 118.6728 119.7817 121.5456 118.6727 119.6614 119.3851 120.9535 119.6613 119.385 120.9536 115.42 124.6534 119.9266 115.4199 124.6535 119.9266 111.3764 111.3643 105.1503 109.5251 109.6671 109.6664 111.3643 111.3764 105.1504 109.525 109.6664 109.6671 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 26 26 24 24 24 7 8 5 5 5 8 8 8 5 5 5 7 7 7 9 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 4 4 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 5 5 35 35 6 6 36 36 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 37 37 14 14 38 38 13 13 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 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 23 23 25 25 25 24 24 26 26 26 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 19 21 45 46 47 20 22 48 49 50 11 11 9 27 28 9 27 28 10 29 30 10 29 30 12 12 7 31 32 7 31 32 8 33 34 8 33 34 13 35 14 36 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 15 17 15 17 16 18 16 18 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 1 21 1 21 2 22 2 22 1 19 1 19 2 20 2 179.8986 -0.1829 61.3355 -61.2467 -179.9521 -179.8999 0.1814 61.2475 -61.3347 179.9528 -157.2489 -14.5541 -158.9769 79.9189 -37.8008 54.9596 -66.1446 176.1357 163.9228 45.5787 -73.7349 -54.09 -172.4341 68.2523 14.5538 157.2484 -163.9232 73.7345 -45.5791 54.0898 -68.2524 172.4339 158.9772 37.8011 -79.9185 -54.9595 -176.1356 66.1448 -175.9623 3.4682 175.9617 -3.4685 -52.3984 69.9686 -171.6827 69.5742 -168.0588 -49.7102 -171.699 -49.332 69.0167 52.3985 171.6991 -69.5741 171.6828 -69.0166 49.7102 -69.9685 49.3322 168.059 -178.8326 1.1369 1.6944 -178.3361 178.8283 -1.1414 -1.6989 178.3314 179.848 -0.1596 -0.123 179.8695 -179.8399 0.2639 0.1301 -179.7661 -179.8477 0.1596 0.1234 -179.8693 179.8396 -0.2641 -0.1306 179.7657 0.036 179.999 -179.9565 0.0065 -0.036 -179.999 179.9567 -0.0063 -0.0504 -179.9623 179.8437 -0.0682 0.0506 179.962 -179.8436 0.0677 179.97 0.0474 0.006 -179.9167 -179.9705 -0.0477 -0.0065 179.9163 -179.9554 -0.0403 -0.0449 179.8702 179.9558 0.0406 0.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.354107 0.000000 7.761077 10.599029 0.000000 10.598733 7.761391 2.876249 0.000000 6.414753 11.945017 1.365670 4.203141 0.000000 11.944746 6.415126 4.203130 1.365678 5.548875 0.000000 8.582228 9.951683 1.506503 2.475028 2.351654 3.758149 0.000000 8.516113 10.008909 1.505179 2.476075 2.490176 3.667997 2.480561 0.000000 10.008296 8.516149 2.476017 1.505184 3.667940 2.490180 1.538099 2.918895 0.000000 9.951665 8.582831 2.475063 1.506503 3.758173 2.351634 2.918560 1.538105 2.480573 0.000000 5.629733 12.805825 2.347976 5.085690 1.306675 6.397533 3.573463 2.894536 4.808541 4.327840 0.000000 12.805368 5.629762 5.085667 2.347980 6.397515 1.306691 4.327809 4.808599 2.894540 3.573468 7.381155 0.000000 4.158645 14.237970 3.679816 6.493656 2.398133 7.824074 4.717457 4.364322 6.065011 5.794556 1.473410 8.754530 0.000000 14.237620 4.158705 6.493687 3.679911 7.824107 2.398270 5.794529 6.065203 4.364300 4.717591 8.754620 1.473387 10.156058 0.000000 3.604603 15.199185 4.825248 7.510990 3.648659 8.811580 5.944103 5.197115 7.267112 6.669943 2.482154 9.830624 1.411999 11.186700 0.000000 15.198925 3.604600 7.511632 4.825537 8.811940 3.649475 6.669435 7.267945 5.197269 5.945733 9.831278 2.482090 11.187105 1.412017 12.293719 0.000000 3.707884 14.768320 4.208495 7.059724 2.872235 8.399992 4.960267 5.237093 6.344056 6.562757 2.515717 9.182929 1.403570 10.630937 2.430839 11.535871 0.000000 14.768124 3.707880 7.059311 4.208569 8.399878 2.871712 6.563340 6.343800 5.237005 4.958911 9.182664 2.515825 10.630752 1.403587 11.535418 2.430811 11.261625 0.000000 2.320066 16.545390 6.077406 8.825386 4.816692 10.143000 7.103962 6.559634 8.480349 8.029855 3.765150 11.124304 2.433460 12.503539 1.387896 13.576906 2.809806 12.892071 0.000000 16.545240 2.320067 8.826020 6.077740 10.143393 4.817436 8.029447 8.481239 6.559761 7.105502 11.125012 3.765120 12.504016 2.433507 13.577100 1.387893 12.892480 2.809790 14.879079 0.000000 2.470840 16.156456 5.605306 8.450816 4.262895 9.793973 6.305195 6.601558 7.705719 7.950044 3.797067 10.560389 2.437259 12.013786 2.814910 12.897478 1.397891 12.655274 2.455628 14.260584 0.000000 16.156354 2.470842 8.450537 5.605459 9.793940 4.262656 7.950540 7.705673 6.601480 6.304275 10.560270 3.797142 12.013721 2.437295 12.897256 2.814882 12.655261 1.397882 14.260381 2.455613 14.049754 0.000000 1.377660 16.979373 6.386187 9.225422 5.043783 10.569323 7.240572 7.148641 8.655146 8.578385 4.260249 11.438794 2.787191 12.867013 2.408576 13.839240 2.404116 13.393615 1.411686 15.180908 1.399263 14.781662 0.000000 16.979306 1.377654 9.225646 6.386474 10.569544 5.044104 8.578447 8.655652 7.148678 7.241011 11.439153 4.260289 12.867278 2.787257 13.839334 2.408571 13.393818 2.404118 15.180908 1.411682 14.781773 1.399266 15.605082 0.000000 1.447748 19.025546 8.471773 11.313511 7.121267 12.661456 9.138959 9.403013 10.558054 10.787444 6.537101 13.421491 5.081753 14.878768 4.823859 15.745713 4.269036 15.518348 3.662249 17.114640 2.873800 16.913626 2.420166 17.650297 0.000000 19.025636 1.447751 11.313516 8.472048 12.661606 7.121358 10.787786 10.558382 9.402992 9.138767 13.421690 6.537160 14.878967 5.081811 15.745919 4.823854 15.518395 4.269034 17.114818 3.662251 16.913668 2.873808 17.650385 2.420165 19.780416 0.000000 8.692546 10.055723 2.180554 2.761873 2.764609 3.999822 1.112610 2.777213 2.189420 3.356682 3.851792 4.544335 4.931614 5.958053 6.046626 6.871858 5.242649 6.648497 7.187984 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5.336549 6.571737 5.529015 8.754661 6.700118 7.927174 6.858291 8.925861 7.365145 10.769533 9.635413 3.097729 2.474019 4.186674 4.153523 0.000000 10.863082 8.229911 3.419079 2.123341 4.507904 2.743574 2.152591 3.904698 1.104313 3.422816 5.712731 2.664323 6.921920 4.066898 8.186438 4.682386 7.110414 5.168096 9.383870 6.081846 8.458428 6.468442 9.508313 6.856984 11.293922 9.207655 2.407972 2.554721 4.926587 4.186671 1.798133 0.000000 10.720625 8.408979 3.426124 2.089392 4.658840 2.459429 3.878168 2.184128 3.406021 1.101971 5.035156 3.779720 6.496359 4.706914 7.200528 6.082744 7.451762 4.652273 8.603282 7.136817 8.819092 5.959399 9.332207 7.088088 11.634827 8.767510 4.135798 4.907309 2.554719 2.474020 3.813916 4.201175 0.000000 10.117992 8.916921 2.789609 2.136481 4.002786 2.823800 3.355200 2.171377 2.810533 1.113437 4.544406 3.902561 5.947180 5.023080 6.797390 6.235797 6.741939 5.287864 8.150204 7.400480 8.106852 6.619111 8.733886 7.569207 10.930617 9.434137 4.070238 4.135799 2.407972 3.097730 2.704326 3.823706 1.794277 0.000000 6.242030 12.777914 2.677282 5.052853 2.141168 6.305891 4.057493 2.612806 5.112720 4.048029 1.104655 7.417151 2.188900 8.727070 2.662698 9.917301 3.490032 9.032566 4.065909 11.180985 4.655813 10.402375 4.885207 11.404434 7.282771 13.258765 4.317679 4.481485 2.040544 2.840399 5.403158 6.050448 4.537977 4.275180 0.000000 12.777929 6.242035 5.052857 2.677285 6.305896 2.141168 4.048040 5.112724 2.612810 4.057492 7.417153 1.104654 8.727076 2.188902 9.917302 2.662706 9.032582 3.490031 11.180991 4.065917 10.402393 4.655815 11.404448 4.885213 13.258786 7.282774 4.275198 4.537986 6.050449 5.403168 2.840391 2.040557 4.481485 4.317671 7.567845 0.000000 4.548987 15.132161 4.963507 7.449860 4.025549 8.693760 6.261231 4.996114 7.446015 6.409712 2.707591 9.815345 2.185368 11.118221 1.097470 12.315683 3.438323 11.374668 2.164003 13.575742 3.921062 12.725911 3.432159 13.768959 5.853859 15.556459 6.430851 6.477445 4.305841 5.063171 7.685306 8.346803 6.793915 6.557539 2.398959 9.947610 0.000000 15.132191 4.548986 7.449871 4.963520 8.693776 4.025553 6.409746 7.446028 4.996127 6.261225 9.815357 2.707596 11.118238 2.185368 12.315694 1.097470 11.374698 3.438324 13.575759 2.164002 12.725945 3.921063 13.768987 3.432160 15.556497 5.853858 6.557607 6.793943 8.346801 7.685347 5.063140 4.305882 6.477443 6.430809 9.947617 2.398972 12.334822 0.000000 4.670419 14.376473 3.887157 6.621676 2.584441 7.995433 4.362006 5.100530 5.762696 6.330885 2.745714 8.657534 2.167535 10.124838 3.428600 10.951946 1.094687 10.900767 3.918989 12.346873 2.177519 12.304552 3.442124 12.974431 4.966976 15.179608 4.664464 3.808019 5.182337 5.399603 5.862052 6.338182 7.241088 6.435815 3.831350 8.297620 4.337385 10.590316 0.000000 14.376454 4.670420 6.621666 3.887141 7.995419 2.584432 6.330863 5.762679 5.100526 4.362012 8.657515 2.745710 10.124818 2.167535 10.951918 3.428600 10.900758 1.094686 12.346846 3.918987 12.304541 2.177520 12.974412 3.442123 15.179595 4.966978 6.435762 7.241075 6.338178 5.862003 5.399639 5.182315 3.808013 4.664512 8.297599 3.831344 10.590279 4.337385 10.477920 0.000000 2.563842 17.536399 7.052182 9.737891 5.860328 11.039295 8.202037 7.360098 9.521356 8.799829 4.685456 12.088902 3.466248 13.446145 2.186225 14.578202 3.918365 13.794002 1.094200 15.881104 3.439017 15.163101 2.166512 16.158378 4.024706 18.013767 8.344632 8.167303 6.746746 7.416066 9.701781 10.349578 9.264594 8.896474 4.762276 12.101805 2.513010 14.500197 5.013025 13.048348 0.000000 17.536420 2.563839 9.737896 7.052188 11.039305 5.860327 8.799854 9.521360 7.360108 8.202025 12.088906 4.685458 13.446153 3.466246 14.578202 2.186225 13.794026 3.918365 15.881110 1.094200 15.163128 3.439016 16.158397 2.166512 18.013798 4.024702 8.896525 9.264617 10.349568 9.701808 7.416047 6.746777 8.167293 8.344593 12.101802 4.762286 14.500184 2.513009 13.048381 5.013024 16.762866 0.000000 2.790431 16.874342 6.328902 9.106904 4.970344 10.485041 6.848340 7.421448 8.257136 8.731641 4.700331 11.154948 3.450972 12.622816 3.917990 13.430710 2.166731 13.392701 3.454355 14.829206 1.094460 14.797967 2.194117 15.472688 2.586293 17.675874 7.059330 6.249066 7.329419 7.640262 8.317445 8.794481 9.587369 8.796415 5.616529 10.771188 5.015457 13.032542 2.499083 12.945092 4.348795 15.508478 0.000000 16.874321 2.790435 9.106893 6.328889 10.485027 4.970334 8.731625 8.257117 7.421446 6.848336 11.154927 4.700328 12.622794 3.450972 13.430677 3.917991 13.392692 2.166730 14.829175 3.454356 14.797957 1.094460 15.472667 2.194118 17.675861 2.586298 8.796376 9.587362 8.794468 8.317402 7.640289 7.329409 6.249051 7.059354 10.771162 5.616528 13.032497 5.015458 12.945095 2.499082 15.508438 4.348795 15.422546 0.000000 2.133713 19.068182 8.453109 11.276264 7.091407 12.647957 9.110838 9.445620 10.471720 10.758830 6.601424 13.362845 5.205463 14.824517 5.124379 15.655468 4.223187 15.551284 4.096516 17.049187 2.877044 16.956381 2.778092 17.666885 1.107595 19.837269 9.383756 8.520997 9.173518 9.711801 10.433258 11.069251 11.574954 10.713293 7.349659 13.006339 6.125541 15.267544 4.758588 15.059728 4.523671 17.736389 2.378181 17.544739 0.000000 2.133579 19.056038 8.463584 11.247808 7.083839 12.633858 9.007867 9.416722 10.475603 10.823787 6.599426 13.346473 5.204343 14.809263 5.122891 15.641151 4.223654 15.536229 4.094917 17.035979 2.878030 16.942524 2.777289 17.653884 1.107614 19.825568 9.064733 8.469158 9.254911 9.480222 10.622316 10.980192 11.592953 10.963412 7.354198 12.985934 6.123963 15.253007 4.760794 15.043603 4.521926 17.723777 2.382411 17.530925 1.809312 0.000000 2.048313 20.351842 9.644133 12.483775 8.260432 13.866107 10.359333 10.496870 11.787161 11.903309 7.597331 14.651614 6.134263 16.108344 5.716386 16.997672 5.366498 16.766723 4.433628 18.385977 3.964662 18.174769 3.329879 18.947118 1.099987 21.066052 10.504108 9.865072 10.171706 10.624649 11.854685 12.388015 12.629808 11.947301 8.214290 14.351049 6.597277 16.653567 6.063584 16.214712 4.491818 19.107899 3.680170 18.712944 1.804664 1.804673 0.000000 19.056011 2.133578 11.247795 8.463570 12.633844 7.083824 10.823785 10.475570 9.416733 9.007844 13.346442 6.599431 14.809234 5.204348 15.641097 5.122900 15.536229 4.223657 17.035929 4.094926 16.942523 2.878030 17.653859 2.777293 19.825564 1.107614 10.963394 11.592965 10.980156 10.622266 9.480255 9.254926 8.469114 9.064727 12.985888 7.354217 15.252929 6.123973 15.043626 4.760796 17.723710 4.521936 17.530946 2.382411 19.630458 19.701884 20.871412 0.000000 19.068179 2.133713 11.276264 8.453109 12.647956 7.091411 10.758821 10.471724 9.445617 9.110852 13.362844 6.601420 14.824514 5.205458 15.655465 5.124370 15.551281 4.223187 17.049185 4.096506 16.956378 2.877044 17.666882 2.778086 19.837264 1.107595 10.713268 11.574944 11.069264 10.433250 9.711815 9.173502 8.521013 9.383787 13.006340 7.349647 15.267541 6.125531 15.059725 4.758591 17.736386 4.523656 17.544737 2.378189 19.725422 19.630445 20.882529 1.809311 0.000000 20.351834 2.048314 12.483770 9.644129 13.866102 8.260427 11.903311 11.787149 10.496874 10.359325 14.651601 7.597332 16.108332 6.134263 16.997648 5.716386 16.766726 5.366499 18.385955 4.433627 18.174773 3.964663 18.947109 3.329879 21.066054 1.099987 11.947297 12.629815 12.388001 11.854669 10.624662 10.171713 9.865056 10.504105 14.351029 8.214295 16.653529 6.597276 16.214727 6.063586 19.107868 4.491815 18.712960 3.680175 20.882534 20.871422 22.126490 1.804673 1.804664 0.000000 1.3006057 0.0388029 0.0377718 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= 261 262 262 264 264 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 13897 LenP2D= 42701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.45D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 258 261 261 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1144.01514102059 -1144.10794591483 -0.092804894242 -1144.23542221260 -0.127476297769 -1143.81038543600 0.425036776603 -1144.31584387725 -0.505458441251 -1144.35516058711 -0.039316709863 -1144.35637235711 -0.001211770000 -1144.35647121156 -0.000098854450 -1144.35647656840 -0.000005356837 -1144.35646981972 0.000006748686 -1144.35646917297 0.000000646741 -1144.35646948097 -0.000000307993 -1144.35647384966 -0.000004368692 -1144.35647398730 -0.000000137637 -1144.35647399249 -0.000000005190 -1144.35647399294 -0.000000000455 -1144.35647399297 -0.000000000026 -1144.35647399 17 1.139601265704e+03 -6.675481857203e+03 2.386877871109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06982602e-04 1.54654554e-03 -3.87038120e-03 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 8 8 7 7 7 7 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 0.011436239 0.003090476 0.001906813 -0.011442083 -0.003105371 -0.001872193 -0.024274390 -0.004075254 0.020091682 0.024259837 0.004082954 -0.020099776 0.011614600 -0.009025339 -0.007558861 -0.011613074 0.009017620 0.007526172 0.000406680 -0.001568186 -0.012423006 0.001805068 0.003942503 -0.011616569 -0.001805699 -0.003943336 0.011619420 -0.000403263 0.001569954 0.012427077 0.014054922 0.001217238 0.003032345 -0.014055742 -0.001224300 -0.003019708 -0.016934878 0.005756533 0.001618704 0.016949207 -0.005765919 -0.001619953 -0.001655971 0.006162309 0.000371195 0.001671544 -0.006149977 -0.000372013 -0.003563054 -0.010029932 -0.003264117 0.003552337 0.010073976 0.003223884 -0.001460279 -0.000361984 -0.000354251 0.001458533 0.000368678 0.000352172 -0.001291147 -0.004137811 -0.001033186 0.001311738 0.004137363 0.001018734 0.004583452 0.013222416 0.005545859 -0.004592110 -0.013273299 -0.005455987 0.008852934 0.009346232 0.004122708 -0.008855264 -0.009373631 -0.004054702 0.000171611 0.003302330 -0.000876451 -0.000618399 0.008109695 0.000469811 -0.002715296 -0.004082027 -0.000191622 0.000942380 -0.003119018 0.000125345 -0.000941234 0.003118543 -0.000125493 0.002716264 0.004081416 0.000194285 0.000620290 -0.008109662 -0.000475384 -0.000173905 -0.003304294 0.000873583 -0.004163431 0.003404562 0.000070964 0.004144315 -0.003393576 -0.000035171 -0.002675212 0.003986631 0.001203268 0.002678288 -0.003995189 -0.001179437 -0.002488718 0.000979334 0.000066292 0.002486399 -0.000988547 -0.000068675 0.003876108 0.001732445 0.000998113 -0.003874631 -0.001739893 -0.000979680 0.002855314 -0.005696064 -0.002109885 -0.002855884 0.005712134 0.002069299 0.000000999 -0.005441520 -0.007607400 -0.000846093 -0.009011232 0.002286494 0.003577767 -0.007168706 -0.002299011 0.000839919 0.008997706 -0.002346551 0.000010032 0.005487453 0.007570438 -0.003577018 0.007183563 0.002254425 0.024274390 0.006679956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.37199446847 -1144.37203204626 -0.000037577789 -1144.37203033334 0.000001712915 -1144.37203244737 -0.000002114028 -1144.37203246414 -0.000000016773 -1144.37203249826 -0.000000034121 -1144.37203249892 -0.000000000651 -1144.37203249900 -0.000000000081 -1144.37203249906 -0.000000000066 -1144.37203250 9 1.138783849231e+03 -6.639196480135e+03 2.369108193571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13233 0.85936 0.94552 0.90077 1.02456 1.10475 1.29913 0.24053 0.28874 0.46987 1.13233 0.85936 0.94552 0.90077 1.02457 1.10476 1.29912 0.24053 0.28875 0.46986 1.15931 0.83098 0.83102 0.72595 0.87419 0.94105 1.20645 0.07317 0.07515 0.39007 1.15931 0.83098 0.83102 0.72595 0.87419 0.94105 1.20645 0.07317 0.07515 0.39007 1.15986 0.83017 0.89337 0.77556 0.84882 1.15052 0.87740 -0.05481 0.25854 0.28582 1.15986 0.83017 0.89337 0.77557 0.84882 1.15052 0.87740 -0.05481 0.25854 0.28582 1.17431 0.81417 0.73460 0.62320 0.86481 0.83221 0.94277 0.07247 0.10918 0.19944 1.17429 0.81422 0.73234 0.63332 0.88129 0.84334 0.92331 0.05895 0.10163 0.19817 1.17429 0.81422 0.73234 0.63332 0.88129 0.84334 0.92331 0.05895 0.10163 0.19817 1.17431 0.81417 0.73460 0.62320 0.86481 0.83221 0.94277 0.07247 0.10918 0.19944 1.17431 0.81413 0.75735 0.52154 0.89957 0.89812 0.81858 0.02379 0.21482 0.25526 1.17431 0.81413 0.75735 0.52154 0.89957 0.89812 0.81858 0.02379 0.21481 0.25527 1.17435 0.81394 0.75413 0.43314 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0.09200 0.18313 1.17435 0.81432 0.74819 0.68615 0.92151 0.76100 0.95251 0.20468 0.09201 0.18313 0.51113 0.27465 0.51026 0.25079 0.51402 0.27278 0.50856 0.26419 0.50856 0.26419 0.51402 0.27277 0.51026 0.25079 0.51113 0.27465 0.51560 0.28729 0.51560 0.28729 0.51593 0.26404 0.51593 0.26404 0.51269 0.22549 0.51269 0.22549 0.51196 0.24014 0.51196 0.24014 0.51597 0.24716 0.51597 0.24716 0.51176 0.26746 0.51173 0.26743 0.51317 0.24319 0.51173 0.26743 0.51176 0.26746 0.51317 0.24319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N N 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 -0.265579 -0.265578 -0.107333 -0.107333 -0.025254 -0.025255 -0.367163 -0.360857 -0.360857 -0.367162 -0.377478 -0.377476 0.441581 0.441579 -0.376716 -0.376716 -0.386877 -0.386876 -0.356805 -0.356804 -0.343125 -0.343126 0.320838 0.320838 -0.537831 -0.537831 0.214211 0.238946 0.213201 0.227249 0.227249 0.213201 0.238946 0.214211 0.197107 0.197107 0.220025 0.220025 0.261826 0.261826 0.247902 0.247902 0.236873 0.236873 0.220781 0.220832 0.243646 0.220832 0.220780 0.243645 0.00000 5.55795510e-06 -1.94073399e-05 7.57703897e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0002 0.0002 -140.7771 -134.0420 -160.3395 -26.6186 -5.2616 5.3526 4.2758 11.0109 -15.2867 -26.6186 -5.2616 5.3526 -0.0693 0.5566 4.6198 0.0520 0.1813 1.3670 0.0707 0.1185 1.2722 0.2579 -29160.2437 -1109.3670 -278.7426 -3127.8917 -936.3613 198.1375 -70.4281 -228.3904 -105.8839 -5033.6486 -5957.5340 -247.6051 197.9281 -37.0162 39.5717 0 -1144.3720325 4.73E-9 4.257E-5 3.178931,8.1863235,-11.3652545,-19.7902512,-3.9118668,3.9795307 C01 [X(C20H24N4O2)] 0.0000056 -0.0000194 0.0000758 @ 0.000108020 0.000011372 0.000014655 -0.000107931 -0.000011480 -0.000014045 0.000084245 -0.000044137 0.000013244 -0.000084489 0.000044014 -0.000013523 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0.000023971 -0.000009624 0.000007072 0.000035741 0.000011842 -0.000005143 0.000005315 0.000003921 0.000014450 0.000000300 -0.000021026 -0.000021944 -0.000010650 0.000006563 0.000021982 0.000010236 -0.000007127 -0.000001310 -0.000007683 -0.000000381 0.000001403 0.000007770 0.000000460 0.000004186 0.000009452 0.000002338 -0.000004078 -0.000009282 -0.000002345 0.000003180 0.000007454 -0.000000125 -0.000003174 -0.000007490 -0.000000012 -0.000003771 -0.000005240 -0.000009714 0.000003538 0.000005273 0.000009415 -0.000014176 -0.000012783 0.000005248 -0.000015188 -0.000008636 -0.000008605 -0.000008439 0.000008003 0.000001826 0.000015154 0.000008602 0.000008623 0.000014180 0.000012688 -0.000005322 0.000008473 -0.000008047 -0.000001913 328.23959999999977 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000268403 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17404.inp" -scrdir="/scratch/" chk=000268403-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 000268403 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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| 0.000337 0.000068 0.067928 0.016087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.517809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.9324354098 308 720 308 94 94 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.633416 0.000000 7.898714 10.736641 0.000000 10.736644 7.898711 2.850632 0.000000 6.534482 12.108485 1.386750 4.225249 0.000000 12.108487 6.534477 4.225249 1.386751 5.605846 0.000000 8.761091 10.052822 1.476142 2.469362 2.377032 3.778383 0.000000 8.622372 10.177781 1.481908 2.489488 2.520756 3.699877 2.485740 0.000000 10.177789 8.622376 2.489487 1.481909 3.699876 2.520758 1.537963 2.942974 0.000000 10.052815 8.761080 2.469360 1.476142 3.778379 2.377031 2.902994 1.537963 2.485740 0.000000 5.719686 12.980194 2.367460 5.104551 1.322439 6.446872 3.597611 2.907502 4.845124 4.343860 0.000000 12.980203 5.719687 5.104552 2.367462 6.446874 1.322439 4.343867 4.845126 2.907505 3.597609 7.429436 0.000000 4.251918 14.416662 3.716522 6.524374 2.426791 7.882917 4.776127 4.375797 6.123715 5.806826 1.469413 8.817939 0.000000 14.416669 4.251918 6.524376 3.716523 7.882919 2.426790 5.806833 6.123715 4.375802 4.776125 8.817938 1.469414 10.229072 0.000000 3.684862 15.389293 4.867549 7.561526 3.708330 8.875116 6.046859 5.218537 7.341938 6.667519 2.500475 9.907197 1.425621 11.273473 0.000000 15.389310 3.684861 7.561530 4.867554 8.875123 3.708330 6.667539 7.341942 5.218545 6.046850 9.907201 2.500477 11.273480 1.425620 12.394088 0.000000 3.763763 14.985589 4.292909 7.125000 2.909168 8.507711 5.031581 5.285628 6.443937 6.635397 2.535591 9.289818 1.422083 10.743664 2.440956 11.661056 0.000000 14.985581 3.763763 7.124995 4.292901 8.507704 2.909162 6.635390 6.443926 5.285629 5.031581 9.289807 2.535590 10.743653 1.422083 11.661037 2.440955 11.413288 0.000000 2.385553 16.757715 6.145235 8.899949 4.892098 10.231817 7.234133 6.600653 8.583232 8.049281 3.799453 11.228197 2.467644 12.614977 1.404915 13.701933 2.824381 13.040867 0.000000 16.757728 2.385552 8.899952 6.145237 10.231822 4.892096 8.049299 8.583232 6.600660 7.234123 11.228197 3.799454 12.614980 2.467643 13.701929 1.404915 13.040884 2.824380 15.027308 0.000000 2.501904 16.388800 5.700953 8.533014 4.316804 9.916053 6.407196 6.657177 7.827048 8.025686 3.825288 10.687171 2.467269 12.144124 2.823606 13.041637 1.408552 12.821763 2.456432 14.426582 0.000000 16.388791 2.501904 8.533008 5.700946 9.916046 4.316798 8.025681 7.827036 6.657179 6.407193 10.687159 3.825288 12.144112 2.467269 13.041615 2.823607 12.821763 1.408552 14.426562 2.456432 14.230253 0.000000 1.404749 17.231343 6.498146 9.334218 5.139142 10.704787 7.391811 7.223974 8.799728 8.652471 4.319236 11.585896 2.850214 13.018592 2.441333 14.004901 2.445675 13.580890 1.417193 15.368545 1.420301 14.984095 0.000000 17.231344 1.404749 9.334215 6.498143 10.704784 5.139136 8.652477 8.799720 7.223979 7.391802 11.585888 4.319236 13.018586 2.850213 14.004886 2.441333 13.580898 2.445674 15.368533 1.417193 14.984104 1.420300 15.829746 0.000000 1.464162 19.278389 8.588727 11.423428 7.204129 12.806685 9.275027 9.487917 10.700834 10.880506 6.602110 13.572338 5.153780 15.031749 4.893091 15.907939 4.299440 15.711274 3.725898 17.298145 2.891727 17.119746 2.453071 17.873746 0.000000 19.278379 1.464162 11.423422 8.588721 12.806678 7.204123 10.880505 10.700821 9.487921 9.275020 13.572325 6.602110 15.031736 5.153780 15.907915 4.893091 15.711275 4.299441 17.298123 3.725897 17.119748 2.891728 17.873737 2.453071 20.009886 0.000000 8.916938 10.118005 2.136480 2.789611 2.823804 4.002792 1.113438 2.810531 2.171378 3.355199 3.902567 4.544418 5.023086 5.947191 6.235826 6.797430 5.287845 6.741916 7.400508 8.150239 6.619100 8.106835 7.569220 8.733896 9.434134 10.930607 0.000000 8.408993 10.720635 2.089392 3.426126 2.459429 4.658843 1.101971 3.406020 2.184129 3.878168 3.779719 5.035162 4.706917 6.496368 6.082750 7.200546 4.652280 7.451760 7.136827 8.603299 5.959410 8.819093 7.088101 9.332217 8.767523 11.634832 1.794278 0.000000 8.229898 10.863068 2.123341 3.419080 2.743571 4.507903 3.422816 1.104314 3.904699 2.152591 2.664315 5.712731 4.066889 6.921918 4.682360 8.186432 5.168102 7.110409 6.081823 9.383860 6.468444 8.458419 6.856973 9.508302 9.207651 11.293909 3.823704 4.201176 0.000000 8.742009 10.286167 2.145441 2.843591 2.945273 3.957779 2.832948 1.114149 3.422732 2.194075 3.198804 5.098219 4.587117 6.316740 5.336565 7.546781 5.528993 6.571712 6.700129 8.754676 6.858272 7.927151 7.365142 8.925857 9.635397 10.769512 2.704321 3.813913 1.798133 0.000000 10.286169 8.742009 2.843591 2.145442 3.957775 2.945272 2.194074 3.422733 1.114149 2.832950 5.098213 3.198801 6.316737 4.587119 7.546760 5.336549 6.571737 5.529015 8.754661 6.700117 7.927175 6.858291 8.925862 7.365145 10.769533 9.635413 3.097730 2.474020 4.186674 4.153523 0.000000 10.863082 8.229911 3.419079 2.123341 4.507904 2.743574 2.152591 3.904698 1.104314 3.422816 5.712732 2.664323 6.921920 4.066898 8.186438 4.682386 7.110414 5.168096 9.383869 6.081846 8.458428 6.468443 9.508313 6.856984 11.293921 9.207655 2.407972 2.554721 4.926587 4.186671 1.798133 0.000000 10.720624 8.408979 3.426124 2.089393 4.658840 2.459429 3.878168 2.184127 3.406021 1.101971 5.035156 3.779720 6.496359 4.706915 7.200528 6.082744 7.451761 4.652273 8.603281 7.136818 8.819092 5.959399 9.332208 7.088088 11.634827 8.767510 4.135798 4.907309 2.554719 2.474020 3.813916 4.201176 0.000000 10.117992 8.916921 2.789609 2.136481 4.002786 2.823800 3.355200 2.171377 2.810533 1.113437 4.544406 3.902560 5.947180 5.023080 6.797390 6.235797 6.741939 5.287864 8.150204 7.400479 8.106853 6.619111 8.733887 7.569207 10.930617 9.434137 4.070239 4.135799 2.407972 3.097730 2.704326 3.823706 1.794277 0.000000 6.242029 12.777914 2.677283 5.052854 2.141168 6.305892 4.057493 2.612807 5.112720 4.048030 1.104655 7.417151 2.188900 8.727071 2.662698 9.917301 3.490032 9.032567 4.065909 11.180985 4.655812 10.402375 4.885208 11.404435 7.282770 13.258766 4.317679 4.481485 2.040544 2.840400 5.403159 6.050448 4.537977 4.275180 0.000000 12.777929 6.242035 5.052857 2.677285 6.305896 2.141167 4.048040 5.112724 2.612810 4.057492 7.417154 1.104654 8.727076 2.188902 9.917303 2.662706 9.032582 3.490031 11.180991 4.065916 10.402393 4.655815 11.404449 4.885213 13.258786 7.282775 4.275198 4.537986 6.050449 5.403168 2.840391 2.040557 4.481485 4.317671 7.567846 0.000000 4.548987 15.132161 4.963508 7.449860 4.025549 8.693761 6.261232 4.996115 7.446016 6.409713 2.707591 9.815345 2.185367 11.118222 1.097470 12.315683 3.438323 11.374669 2.164002 13.575742 3.921062 12.725912 3.432160 13.768960 5.853859 15.556460 6.430851 6.477445 4.305841 5.063172 7.685307 8.346803 6.793915 6.557540 2.398959 9.947611 0.000000 15.132191 4.548985 7.449871 4.963520 8.693776 4.025553 6.409746 7.446028 4.996127 6.261224 9.815357 2.707596 11.118238 2.185367 12.315694 1.097471 11.374698 3.438323 13.575759 2.164002 12.725945 3.921063 13.768987 3.432160 15.556497 5.853858 6.557608 6.793943 8.346801 7.685347 5.063140 4.305883 6.477444 6.430808 9.947618 2.398972 12.334822 0.000000 4.670419 14.376473 3.887157 6.621677 2.584442 7.995434 4.362006 5.100530 5.762697 6.330885 2.745715 8.657534 2.167536 10.124838 3.428601 10.951946 1.094687 10.900768 3.918988 12.346873 2.177519 12.304552 3.442124 12.974431 4.966976 15.179609 4.664464 3.808018 5.182337 5.399604 5.862053 6.338182 7.241088 6.435816 3.831350 8.297621 4.337385 10.590316 0.000000 14.376453 4.670420 6.621665 3.887140 7.995418 2.584431 6.330862 5.762678 5.100525 4.362011 8.657515 2.745709 10.124818 2.167535 10.951918 3.428599 10.900757 1.094687 12.346845 3.918987 12.304541 2.177520 12.974412 3.442124 15.179594 4.966979 6.435761 7.241075 6.338178 5.862002 5.399638 5.182315 3.808013 4.664511 8.297599 3.831343 10.590280 4.337384 10.477920 0.000000 2.563842 17.536399 7.052182 9.737891 5.860328 11.039296 8.202037 7.360098 9.521356 8.799829 4.685456 12.088901 3.466247 13.446145 2.186225 14.578201 3.918365 13.794002 1.094201 15.881104 3.439017 15.163101 2.166513 16.158378 4.024706 18.013767 8.344631 8.167303 6.746746 7.416066 9.701782 10.349578 9.264594 8.896474 4.762276 12.101805 2.513009 14.500197 5.013025 13.048348 0.000000 17.536420 2.563839 9.737896 7.052188 11.039305 5.860326 8.799854 9.521360 7.360108 8.202025 12.088905 4.685458 13.446153 3.466246 14.578202 2.186225 13.794025 3.918364 15.881110 1.094200 15.163128 3.439016 16.158397 2.166511 18.013798 4.024703 8.896525 9.264617 10.349568 9.701807 7.416047 6.746777 8.167293 8.344592 12.101802 4.762286 14.500185 2.513009 13.048381 5.013023 16.762865 0.000000 2.790430 16.874342 6.328903 9.106905 4.970344 10.485042 6.848340 7.421448 8.257137 8.731641 4.700331 11.154948 3.450973 12.622816 3.917990 13.430710 2.166732 13.392701 3.454355 14.829206 1.094461 14.797968 2.194116 15.472688 2.586293 17.675875 7.059330 6.249066 7.329420 7.640262 8.317445 8.794481 9.587369 8.796415 5.616529 10.771189 5.015458 13.032542 2.499083 12.945092 4.348795 15.508478 0.000000 16.874320 2.790435 9.106892 6.328889 10.485027 4.970334 8.731625 8.257116 7.421446 6.848336 11.154927 4.700328 12.622794 3.450972 13.430677 3.917990 13.392691 2.166730 14.829174 3.454356 14.797956 1.094460 15.472667 2.194118 17.675861 2.586298 8.796376 9.587362 8.794468 8.317402 7.640289 7.329409 6.249051 7.059354 10.771162 5.616528 13.032498 5.015458 12.945095 2.499083 15.508438 4.348795 15.422546 0.000000 2.133713 19.068181 8.453110 11.276264 7.091407 12.647957 9.110837 9.445621 10.471720 10.758830 6.601424 13.362845 5.205462 14.824517 5.124379 15.655467 4.223187 15.551284 4.096517 17.049186 2.877044 16.956381 2.778091 17.666885 1.107595 19.837269 9.383756 8.520996 9.173518 9.711802 10.433258 11.069251 11.574954 10.713293 7.349659 13.006339 6.125541 15.267544 4.758587 15.059727 4.523672 17.736388 2.378181 17.544739 0.000000 2.133579 19.056037 8.463584 11.247808 7.083839 12.633859 9.007867 9.416722 10.475602 10.823787 6.599426 13.346472 5.204342 14.809263 5.122890 15.641151 4.223654 15.536229 4.094917 17.035979 2.878030 16.942524 2.777288 17.653884 1.107615 19.825568 9.064732 8.469157 9.254911 9.480222 10.622316 10.980192 11.592952 10.963412 7.354198 12.985934 6.123963 15.253007 4.760794 15.043602 4.521927 17.723777 2.382410 17.530925 1.809312 0.000000 2.048313 20.351842 9.644134 12.483775 8.260432 13.866107 10.359333 10.496870 11.787161 11.903309 7.597331 14.651614 6.134262 16.108344 5.716386 16.997671 5.366498 16.766723 4.433628 18.385976 3.964662 18.174769 3.329878 18.947118 1.099987 21.066052 10.504108 9.865071 10.171706 10.624649 11.854685 12.388015 12.629808 11.947301 8.214290 14.351049 6.597276 16.653567 6.063584 16.214711 4.491818 19.107898 3.680170 18.712944 1.804664 1.804673 0.000000 19.056011 2.133579 11.247794 8.463569 12.633843 7.083823 10.823785 10.475569 9.416732 9.007843 13.346442 6.599431 14.809234 5.204348 15.641097 5.122900 15.536229 4.223657 17.035928 4.094926 16.942523 2.878030 17.653859 2.777293 19.825564 1.107615 10.963394 11.592965 10.980156 10.622266 9.480254 9.254926 8.469114 9.064727 12.985888 7.354217 15.252929 6.123973 15.043627 4.760796 17.723709 4.521936 17.530946 2.382411 19.630458 19.701883 20.871412 0.000000 19.068179 2.133713 11.276264 8.453109 12.647956 7.091411 10.758821 10.471724 9.445617 9.110852 13.362845 6.601421 14.824515 5.205458 15.655466 5.124370 15.551281 4.223187 17.049184 4.096506 16.956378 2.877044 17.666883 2.778086 19.837264 1.107595 10.713269 11.574945 11.069265 10.433250 9.711815 9.173503 8.521013 9.383787 13.006341 7.349647 15.267542 6.125531 15.059726 4.758591 17.736386 4.523656 17.544737 2.378189 19.725422 19.630445 20.882529 1.809311 0.000000 20.351834 2.048314 12.483770 9.644129 13.866102 8.260427 11.903311 11.787149 10.496875 10.359325 14.651602 7.597332 16.108333 6.134263 16.997648 5.716386 16.766726 5.366499 18.385955 4.433628 18.174773 3.964663 18.947110 3.329879 21.066054 1.099987 11.947297 12.629816 12.388002 11.854669 10.624662 10.171713 9.865057 10.504105 14.351030 8.214295 16.653530 6.597276 16.214728 6.063587 19.107868 4.491815 18.712961 3.680175 20.882534 20.871422 22.126491 1.804674 1.804664 0.000000 C20H24N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:25,26,15,17,16,18,19,21,20,22,7,8,9,10,11,12,13,14,23,24,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:50OONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s5;s6;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s1s19s21;s2s20s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3006057 0.0388029 0.0377718 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= 20910 NPrTT= 106648 LenC2= 13897 LenP2D= 42701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.45D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 261 261 261 261 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1144.04329642295 -1144.11755107297 -0.074254650023 -1144.23551333329 -0.117962260318 -1143.88976872069 0.345744612601 -1144.34378545315 -0.454016732457 -1144.37014792535 -0.026362472202 -1144.37181060785 -0.001662682500 -1144.37205506424 -0.000244456392 -1144.37205974720 -0.000004682954 -1144.37208542215 -0.000025674956 -1144.37208371091 0.000001711243 -1144.37208595959 -0.000002248686 -1144.37208880567 -0.000002846077 -1144.37208910908 -0.000000303407 -1144.37208911722 -0.000000008145 -1144.37208911781 -0.000000000585 -1144.37208911785 -0.000000000042 -1144.37208912 17 1.138783758260e+03 -6.639196245193e+03 2.369107962405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.69D+03 2.67D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 6.14D+02 3.18D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.50D+00 1.12D-01. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 8.86D-04 2.37D-03. 96 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 6.76D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 8.66D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.63D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 706 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 609.714 -0.294 235.003 -2.437 2.065 125.993 983.705 58.312 486.405 5.349 9.976 200.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5302.500S Thu Mar 1 13:48:49 2018 -18.78940 -18.78940 -14.04404 -14.04403 -14.02277 -14.02277 -9.95928 -9.95928 -9.94892 -9.94892 -9.94037 -9.94037 -9.93692 -9.93691 -9.92205 -9.92205 -9.90673 -9.90673 -9.90271 -9.90271 -9.90263 -9.90263 -9.89840 -9.89840 -9.89826 -9.89826 -0.96430 -0.96430 -0.93077 -0.91728 -0.80211 -0.77816 -0.76817 -0.74950 -0.71661 -0.69413 -0.68311 -0.67461 -0.67425 -0.65177 -0.63392 -0.62179 -0.60010 -0.57624 -0.55691 -0.55030 -0.54289 -0.52418 -0.51307 -0.48991 -0.48210 -0.47421 -0.46887 -0.45864 -0.44643 -0.43608 -0.43201 -0.42406 -0.41431 -0.41005 -0.41004 -0.40749 -0.40286 -0.39928 -0.39354 -0.39260 -0.37182 -0.37106 -0.36554 -0.36280 -0.35727 -0.34154 -0.34146 -0.33870 -0.33657 -0.33028 -0.32579 -0.32367 -0.31746 -0.30858 -0.30723 -0.30644 -0.27516 -0.27515 -0.27382 -0.26927 -0.22338 -0.22329 -0.21915 -0.21543 -0.21051 -0.20748 -0.16329 -0.16038 -0.05805 -0.05750 -0.03154 -0.03147 0.01893 0.01968 0.04652 0.04653 0.06588 0.07724 0.08588 0.09206 0.09337 0.09437 0.10019 0.10132 0.10493 0.10692 0.11583 0.11712 0.12657 0.14001 0.14034 0.14444 0.14577 0.14928 0.15064 0.15292 0.15704 0.16168 0.16398 0.17009 0.17010 0.17268 0.17599 0.18166 0.18420 0.18849 0.19034 0.19138 0.19544 0.20545 0.20683 0.21124 0.21982 0.22923 0.23038 0.23306 0.23338 0.23434 0.24476 0.26922 0.27068 0.27381 0.27686 0.28273 0.28922 0.29076 0.29409 0.29454 0.29999 0.30214 0.30217 0.30908 0.31473 0.31781 0.32302 0.32910 0.33835 0.33934 0.34105 0.34872 0.35931 0.36203 0.36974 0.37360 0.37935 0.37989 0.38332 0.38813 0.38939 0.39460 0.39575 0.39969 0.40139 0.40287 0.41324 0.41550 0.41978 0.42701 0.42885 0.43321 0.43808 0.43921 0.44503 0.45255 0.45931 0.46083 0.48258 0.48465 0.48747 0.49482 0.50263 0.50495 0.51016 0.52900 0.54281 0.54463 0.55481 0.57538 0.58890 0.59145 0.60427 0.63049 0.63241 0.63311 0.65503 0.65858 0.66227 0.66727 0.66966 0.67694 0.68503 0.71600 0.73275 0.74869 0.74990 0.77296 0.78554 0.78754 0.79161 0.79333 0.82619 0.83138 0.83413 0.85989 0.86220 0.89427 0.90106 0.91074 0.92535 0.93857 0.94722 0.94965 0.96942 0.97383 0.97570 0.97834 1.00054 1.01129 1.02429 1.02733 1.03177 1.04636 1.04647 1.05037 1.05264 1.07571 1.07973 1.08068 1.09458 1.10143 1.10782 1.11769 1.13214 1.14412 1.16183 1.16667 1.18001 1.18534 1.19069 1.20605 1.24898 1.25896 1.26746 1.29591 1.29803 1.33319 1.34241 1.41763 1.44141 1.47159 1.47340 1.50020 1.58497 1.64007 1.78166 1.78174 22.28627 22.29243 22.49109 22.51396 22.51398 22.52313 22.52457 22.54591 22.58128 22.58152 22.59805 22.60246 22.60654 22.65433 22.69857 22.69859 22.72779 22.72846 22.78962 22.79012 31.44156 31.44584 31.55906 31.58982 41.55925 41.55927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N N 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 -0.265576 -0.265576 -0.107094 -0.107094 -0.025207 -0.025208 -0.367272 -0.361190 -0.361190 -0.367272 -0.377628 -0.377626 0.441658 0.441655 -0.376737 -0.376737 -0.386886 -0.386885 -0.356803 -0.356803 -0.343159 -0.343160 0.320821 0.320821 -0.537811 -0.537811 0.214260 0.238973 0.213295 0.227303 0.227303 0.213296 0.238972 0.214261 0.197166 0.197167 0.220046 0.220047 0.261804 0.261804 0.247889 0.247889 0.236897 0.236897 0.220778 0.220828 0.243643 0.220828 0.220777 0.243643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.265576 -0.265576 -0.107094 -0.107094 -0.025207 -0.025208 0.085961 0.079409 0.079409 0.085961 -0.180462 -0.180459 0.441658 0.441655 -0.156690 -0.156690 -0.125082 -0.125080 -0.108913 -0.108913 -0.106263 -0.106263 0.320821 0.320821 0.147438 0.147438 0.00000 4.99321926e-06 -3.19609438e-06 7.82719645e-05 6.09714226e+02 -2.93688407e-01 2.35003380e+02 -2.43704361e+00 2.06533219e+00 1.25992795e+02 -3.5890 -0.0014 0.0012 0.0018 2.9173 9.5227 10.0301 24.0431 30.1235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5227 24.0431 30.1235 37.5510 51.1870 61.4728 63.2572 85.2810 104.4886 117.3157 130.7636 143.6265 182.5551 198.9992 206.0702 217.4816 228.8428 245.7541 248.1189 256.9329 279.4315 285.7023 309.8837 312.5480 340.5283 390.9001 392.1281 415.8357 416.5468 419.8053 450.4592 454.8450 481.6478 495.1717 526.6762 527.5881 530.3612 539.7119 588.1583 631.7306 632.9447 639.9489 729.7636 732.5477 732.9944 743.6424 772.1824 786.1893 818.8607 818.8694 829.0391 829.2055 832.3228 868.0213 875.1245 891.6121 892.0806 954.8336 954.8461 969.1061 969.3082 969.4097 981.8918 987.3027 988.2930 999.2205 1000.2048 1016.6373 1049.4916 1062.8820 1103.9926 1109.6921 1111.6120 1111.6422 1120.1238 1134.4254 1155.0922 1155.8257 1155.9577 1172.5238 1172.6854 1190.7476 1223.4681 1224.3456 1228.9380 1238.1988 1245.0658 1274.2719 1284.1287 1297.3731 1304.3224 1305.9025 1340.1465 1342.1451 1358.1089 1359.3073 1361.7325 1368.9017 1392.8358 1392.8519 1422.5606 1422.6750 1436.4726 1436.4738 1456.1094 1458.5998 1464.4093 1466.0735 1466.0745 1470.0454 1472.8874 1473.0180 1502.1122 1502.3139 1560.1186 1561.2939 1585.0623 1585.5845 1620.7599 1620.8625 2916.7615 2919.4004 2929.4880 2933.5483 2958.4064 2958.4697 3017.1173 3017.1639 3045.6678 3045.6749 3052.4450 3052.5993 3083.5677 3084.2292 3119.3230 3119.3323 3123.1118 3123.1264 3144.6486 3144.6636 3164.2141 3164.2221 3167.5084 3167.5434 5.5668 4.1705 4.3979 5.0615 3.1486 5.0725 4.1942 3.7007 3.8474 4.5120 5.9982 4.6319 2.9450 2.3361 2.0855 3.2408 1.7408 1.4521 1.8400 3.7990 3.3341 3.7153 3.5571 3.1986 2.2467 5.1477 5.0246 3.2517 3.0500 5.1960 4.2850 3.3628 5.1210 4.4314 2.9542 2.3911 3.2114 4.5144 6.2048 6.6394 6.9577 2.3491 4.7466 3.6259 3.7564 4.0659 5.3183 4.0723 1.2543 1.2543 1.5924 1.5851 1.6419 4.5526 3.6644 1.5403 1.5441 1.3964 1.3981 1.8748 1.3513 1.5584 2.3870 8.6380 7.0923 2.6732 2.5704 2.6269 1.7040 2.2888 1.7506 1.3905 1.2608 1.2620 1.8091 2.3222 3.2619 1.3391 1.3394 1.2032 1.2023 1.1411 2.3831 2.7372 3.9219 2.6289 2.2608 1.4375 1.5218 1.3330 1.3772 1.3344 1.3015 1.6105 2.5868 1.9226 1.9184 1.7931 2.1663 2.2130 3.5428 3.5455 1.2104 1.2112 1.0808 1.0819 1.0875 1.0504 1.0504 1.0936 1.0766 1.0755 2.5820 2.5899 6.7184 6.8324 5.9778 5.9209 6.3810 6.3917 1.0707 1.0702 1.0686 1.0677 1.0329 1.0329 1.0860 1.0861 1.1038 1.1038 1.0913 1.0913 1.0913 1.0912 1.0891 1.0891 1.0993 1.0993 1.0870 1.0870 1.0951 1.0951 1.0958 1.0958 0.0003 0.0014 0.0024 0.0042 0.0049 0.0113 0.0099 0.0159 0.0247 0.0366 0.0604 0.0563 0.0578 0.0545 0.0522 0.0903 0.0537 0.0517 0.0667 0.1478 0.1534 0.1787 0.2013 0.1841 0.1535 0.4634 0.4552 0.3313 0.3118 0.5395 0.5123 0.4099 0.7000 0.6402 0.4828 0.3921 0.5322 0.7748 1.2646 1.5611 1.6423 0.5668 1.4893 1.1464 1.1891 1.3247 1.8684 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