Gaussian 09 GINC-KIMIK2073 CBGUSER 000115841 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 394.2744999999997 0 1 AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9372.inp" -scrdir="/scratch/" chk=000115841.chk nprocshared=4 mem=3GB #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 000115841 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 16 16 16 16 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 12 13 23 24 6 14 22 23 25 40 9 12 14 13 15 11 12 16 13 17 18 19 32 20 33 21 34 19 35 36 21 37 38 23 24 39 26 27 28 41 42 43 29 44 30 45 31 46 31 47 48 1.2178 1.2129 1.2158 1.2038 1.2423 1.4419 1.4871 1.3962 1.4358 1.0371 1.4127 1.4909 1.4067 1.5016 1.3934 1.4058 1.4953 1.399 1.494 1.3984 1.4139 1.4053 1.0956 1.4012 1.094 1.4013 1.0948 1.3875 1.0943 1.0923 1.3958 1.0908 1.0909 1.5463 1.5561 1.1287 1.488 1.4117 1.4036 1.1005 1.1128 1.0962 1.3937 1.0894 1.397 1.0942 1.4001 1.0895 1.3975 1.0901 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 23 23 25 9 9 12 8 8 13 11 11 12 10 10 13 1 1 8 2 2 9 5 5 8 9 9 19 10 10 20 11 11 21 14 14 19 15 15 18 16 16 21 17 17 20 6 6 6 23 23 24 3 3 7 4 4 22 7 7 27 24 24 24 41 41 42 25 25 29 25 25 30 27 27 31 28 28 31 29 29 30 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 14 22 25 40 40 12 14 14 13 15 15 12 16 16 13 17 17 8 10 10 9 11 11 8 18 18 19 32 32 20 33 33 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 23 24 39 24 39 39 7 22 22 22 26 26 27 28 28 41 42 43 42 43 43 29 44 44 30 45 45 31 46 46 31 47 47 30 48 48 119.4202 115.2599 125.624 119.0001 114.8293 120.3031 117.9922 121.7008 121.2957 120.9109 117.7928 121.158 119.8269 119.0105 120.8408 119.9997 119.1594 122.7841 120.1719 117.0432 121.3966 121.8553 116.7372 120.2851 118.0214 121.2118 120.2349 119.4988 120.2654 120.0206 119.4786 120.5005 119.968 119.4078 120.624 119.5313 119.5342 120.9336 120.1003 119.7186 120.1808 120.1057 119.7307 120.1633 120.0761 119.7346 120.1891 106.6822 108.7069 114.1109 113.3133 108.0175 106.1706 124.012 122.3577 113.5035 120.4422 124.3264 115.1461 116.5636 122.8488 120.5794 111.4441 110.4712 113.5575 106.9147 108.0128 106.0869 119.255 120.4886 120.2555 119.1227 120.6593 120.2165 120.5262 119.6246 119.849 120.7533 119.3058 119.9409 119.7625 120.064 120.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 6 6 5 5 5 25 25 40 40 23 23 40 40 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 5 5 8 8 9 9 32 32 10 10 33 33 11 11 34 34 14 14 35 35 16 16 37 37 6 6 24 24 39 39 6 6 23 23 39 39 4 4 4 22 22 22 7 7 28 28 7 7 27 27 25 25 44 44 25 25 45 45 27 27 46 46 28 28 47 47 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 6 14 14 22 22 22 23 23 23 23 25 25 25 25 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 22 8 18 23 24 39 3 22 3 22 27 28 27 28 13 15 13 15 1 10 1 10 5 18 5 18 2 11 2 11 19 32 19 32 13 17 13 17 1 8 1 8 20 33 20 33 2 9 2 9 21 34 21 34 19 35 19 35 18 36 18 36 21 37 21 37 20 38 20 38 15 36 15 36 17 38 17 38 3 7 3 7 3 7 4 26 4 26 4 26 41 42 43 41 42 43 29 44 29 44 30 45 30 45 31 46 31 46 31 47 31 47 30 48 30 48 29 48 29 48 -179.9708 104.1122 -83.7532 136.468 -101.0072 17.2665 -4.4276 179.5889 -175.487 8.5295 -172.9975 8.0333 -1.611 179.4198 2.4804 -177.8078 -178.2227 1.4892 164.801 -14.8651 -14.4693 165.8646 170.323 -1.5569 -10.3904 177.7297 -170.414 10.766 9.8655 -168.9545 -0.5723 179.0929 179.1494 -1.1854 -0.9393 178.9522 179.8518 -0.2568 -165.4838 14.1915 13.7314 -166.5933 -0.2404 179.5868 -179.4663 0.3608 169.6701 -11.5157 -10.2222 168.592 0.5457 -179.2829 -179.561 0.6103 -171.3549 8.9895 0.7032 -178.9524 -0.3257 179.4696 -179.9884 -0.193 0.4494 -179.7443 -179.376 0.4304 -0.3378 179.7905 179.4887 -0.383 0.2616 -179.5328 179.9122 0.1178 -0.1602 179.7109 -179.9656 -0.0945 126.1888 -57.7524 6.6028 -177.3384 -110.724 65.3349 13.3524 -169.8635 131.7731 -51.4427 -109.8257 66.9584 3.8901 -114.8142 126.1452 -172.7525 68.5432 -50.4974 -178.6762 1.6684 0.3179 -179.3374 178.662 -1.7926 -0.267 179.2784 -0.1112 -179.9566 179.545 -0.3004 0.0096 179.9303 -179.5378 0.3828 -0.1424 -179.9573 179.7027 -0.1123 0.1945 -179.9907 -179.7256 0.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 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= 24310 NPrTT= 126955 LenC2= 19438 LenP2D= 58959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.58D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00492 0.00556 0.00759 0.00828 0.01015 0.01170 0.01338 0.01481 0.01563 0.01582 0.01665 0.01734 0.01759 0.01784 0.01935 0.01993 0.02018 0.02046 0.02069 0.02074 0.02082 0.02088 0.02090 0.02102 0.02104 0.02106 0.02109 0.02114 0.02117 0.02120 0.02125 0.02138 0.02140 0.02175 0.02338 0.02824 0.03894 0.04423 0.05156 0.06262 0.06584 0.07405 0.07696 0.09486 0.14020 0.15203 0.15601 0.15845 0.15974 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16029 0.16056 0.16193 0.16370 0.17057 0.20217 0.21914 0.21991 0.22000 0.22051 0.22157 0.22584 0.22692 0.22881 0.23573 0.23884 0.24229 0.24506 0.24852 0.24948 0.24970 0.24993 0.25013 0.25226 0.25652 0.26841 0.27718 0.28876 0.30643 0.30896 0.31396 0.32258 0.32496 0.32910 0.33404 0.33595 0.33813 0.34091 0.34172 0.34202 0.34268 0.34322 0.34356 0.34542 0.34704 0.34715 0.34794 0.34818 0.34868 0.35138 0.35899 0.37926 0.38884 0.39526 0.40870 0.41013 0.41221 0.41601 0.41631 0.41991 0.43411 0.44132 0.44710 0.44880 0.45190 0.45564 0.45628 0.45664 0.45803 0.45978 0.46405 0.46739 0.48170 0.50774 0.70149 0.77467 0.94996 0.97835 0.99397 1.38823 RFO step: Lambda=-4.84202762D-08. 1 2 0.00042675 0.00000015 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.42000 2.40230 2.39157 2.37716 2.44130 2.68891 2.82341 2.61252 2.70233 1.95299 2.69797 2.79616 2.69883 2.83141 2.67149 2.69584 2.81804 2.67797 2.82441 2.67606 2.68317 2.66961 2.06756 2.66295 2.06810 2.66317 2.06835 2.66324 2.06938 2.06878 2.67999 2.06924 2.06920 2.96525 2.92828 2.10679 2.85528 2.68796 2.68571 2.07998 2.08908 2.09114 2.66187 2.07040 2.66836 2.06120 2.67379 2.07083 2.67046 2.07085 2.06975 2.05477 1.93884 2.22294 2.05710 2.00248 2.11276 2.07391 2.09619 2.11048 2.09897 2.07371 2.10949 2.08761 2.08581 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0.00027 0.00024 0.00015 0.00012 -0.00053 -0.00001 -0.00041 0.00012 -0.00039 -0.00017 -0.00051 -0.00029 -0.00056 -0.00035 -0.00054 -0.00033 0.00003 0.00018 0.00000 0.00016 0.00007 0.00005 0.00003 0.00001 0.00035 -0.00017 0.00040 -0.00012 0.00002 0.00009 -0.00002 0.00005 0.00039 0.00018 0.00041 0.00020 -0.00003 -0.00007 -0.00006 -0.00010 0.00027 0.00035 0.00007 0.00015 -0.00013 -0.00009 -0.00029 -0.00025 -0.00003 -0.00003 -0.00009 -0.00010 0.00003 0.00005 0.00007 0.00009 0.00008 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00055 0.00001 0.00058 0.00004 0.00063 0.00009 0.00008 -0.00017 0.00004 -0.00021 -0.00005 -0.00030 0.00042 0.00054 0.00050 0.00068 0.00079 0.00076 0.00005 0.00001 0.00000 -0.00004 -0.00002 -0.00006 0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00001 0.00004 0.00006 0.00005 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00006 0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00006 0.00010 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00005 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00006 0.00002 0.00002 0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00002 -0.00015 -0.00001 -0.00012 0.00005 0.00006 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00000 0.00007 -0.00016 -0.00003 0.00005 0.00010 -0.00004 -0.00006 0.00011 0.00001 -0.00014 0.00001 -0.00004 0.00003 -0.00004 -0.00002 0.00009 -0.00006 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00032 0.00007 -0.00006 0.00003 -0.00011 -0.00001 -0.00042 0.00022 -0.00019 0.00045 0.00025 0.00032 0.00003 0.00010 0.00031 0.00027 0.00014 0.00010 -0.00053 -0.00005 -0.00035 0.00012 -0.00028 -0.00014 -0.00045 -0.00031 -0.00059 -0.00036 -0.00055 -0.00032 0.00004 0.00023 0.00000 0.00019 0.00008 0.00007 0.00002 0.00000 0.00032 -0.00014 0.00039 -0.00008 0.00003 0.00009 -0.00004 0.00003 0.00039 0.00016 0.00041 0.00018 -0.00003 -0.00008 -0.00005 -0.00010 0.00017 0.00027 0.00004 0.00014 -0.00014 -0.00012 -0.00033 -0.00032 -0.00003 -0.00004 -0.00009 -0.00010 0.00004 0.00006 0.00009 0.00011 0.00010 0.00008 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00065 0.00002 0.00069 0.00007 0.00075 0.00013 -0.00003 -0.00027 -0.00004 -0.00027 -0.00014 -0.00038 0.00037 0.00049 0.00046 0.00061 0.00072 0.00070 0.00007 0.00003 0.00001 -0.00004 -0.00004 -0.00010 0.00003 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00004 -0.00007 0.00003 0.00000 0.00003 0.00007 0.00005 0.00008 0.00000 -0.00003 0.00003 0.00000 2.42006 2.40237 2.39158 2.37713 2.44128 2.68894 2.82339 2.61252 2.70231 1.95295 2.69804 2.79626 2.69886 2.83143 2.67151 2.69586 2.81803 2.67799 2.82444 2.67608 2.68318 2.66962 2.06756 2.66297 2.06811 2.66319 2.06835 2.66329 2.06938 2.06878 2.68002 2.06925 2.06921 2.96526 2.92830 2.10677 2.85534 2.68798 2.68572 2.08002 2.08908 2.09114 2.66189 2.07041 2.66838 2.06120 2.67380 2.07084 2.67051 2.07085 2.06977 2.05462 1.93883 2.22282 2.05715 2.00254 2.11275 2.07387 2.09623 2.11048 2.09899 2.07369 2.10950 2.08762 2.08579 2.11300 2.09004 2.08011 2.12143 2.10276 2.05884 2.11471 2.11831 2.04995 2.08660 2.08505 2.10250 2.09754 2.06322 2.12242 2.09912 2.06838 2.11568 2.09903 2.06201 2.12215 2.09008 2.06768 2.12535 2.10183 2.09416 2.08717 2.09583 2.09366 2.09370 2.09467 2.09487 2.09364 1.87828 1.89608 1.92246 2.02432 1.87242 1.86946 2.18397 2.14165 1.95747 2.08067 2.14687 2.05310 2.03836 2.15415 2.09067 1.91555 1.89982 1.93710 1.93595 1.92152 1.85318 2.09613 2.08410 2.10293 2.08155 2.08978 2.11185 2.10235 2.08451 2.09633 2.11546 2.07512 2.09261 2.08020 2.10107 2.10192 3.05598 2.35560 -0.92933 1.92257 -2.15598 -0.11335 -0.00137 -3.12815 -3.10121 0.05520 3.13830 -0.00176 -0.04394 3.09919 0.08558 -3.06359 -3.08392 0.05009 2.95433 -0.16812 -0.15900 3.00174 2.94117 -0.05562 -0.22806 3.05833 -3.13157 0.03202 0.01750 -3.10210 -0.00801 3.13006 3.12616 -0.01896 -0.02032 3.11181 -3.13646 -0.00433 -2.98737 0.13529 0.12880 -3.03173 -0.00549 3.13999 -3.12198 0.02350 3.09924 -0.06439 -0.03294 3.08661 0.01011 -3.13178 -3.14077 0.00053 -2.97798 0.15115 0.01895 -3.13511 -0.02975 3.11954 3.11549 -0.01840 0.00958 -3.13341 -3.13600 0.00419 -0.00607 3.13650 3.13583 -0.00478 0.02421 -3.12505 -3.10448 0.02944 -0.00380 3.13681 3.13919 -0.00338 2.17856 -0.97743 0.05176 -3.10423 -2.03625 1.09095 0.25475 -2.96119 2.37207 -0.84387 -1.82150 1.24575 0.09829 -2.02350 2.22621 -2.96592 1.19547 -0.83800 3.14002 0.00581 -0.00305 -3.13726 -3.14137 -0.00306 0.00180 3.14012 0.00280 -3.13711 3.13693 -0.00298 -0.00031 3.14013 -3.13858 0.00186 -0.00129 3.14116 3.13861 -0.00212 0.00004 3.14077 -3.14039 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.002262 0.000427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.804523e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 12 13 23 24 6 14 22 23 25 40 9 12 14 13 15 11 12 16 13 17 18 19 32 20 33 21 34 19 35 36 21 37 38 23 24 39 26 27 28 41 42 43 29 44 30 45 31 46 31 47 48 1.2806 1.2712 1.2656 1.2579 1.2919 1.4229 1.4941 1.3825 1.43 1.0335 1.4277 1.4797 1.4282 1.4983 1.4137 1.4266 1.4912 1.4171 1.4946 1.4161 1.4199 1.4127 1.0941 1.4092 1.0944 1.4093 1.0945 1.4093 1.0951 1.0947 1.4182 1.095 1.095 1.5691 1.5496 1.1149 1.511 1.4224 1.4212 1.1007 1.1055 1.1066 1.4086 1.0956 1.412 1.0907 1.4149 1.0958 1.4131 1.0958 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 23 23 25 9 9 12 8 8 13 11 11 12 10 10 13 1 1 8 2 2 9 5 5 8 9 9 19 10 10 20 11 11 21 14 14 19 15 15 18 16 16 21 17 17 20 6 6 6 23 23 24 3 3 7 4 4 22 7 7 27 24 24 24 41 41 42 25 25 29 25 25 30 27 27 31 28 28 31 29 29 30 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 14 22 25 40 40 12 14 14 13 15 15 12 16 16 13 17 17 8 10 10 9 11 11 8 18 18 19 32 32 20 33 33 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 23 24 39 24 39 39 7 22 22 22 26 26 27 28 28 41 42 43 42 43 43 29 44 44 30 45 45 31 46 46 31 47 47 30 48 48 117.7296 111.0874 127.3652 117.863 114.7336 121.0522 118.826 120.1026 120.9217 120.2622 118.8147 120.8649 119.6111 119.5081 121.0639 119.7509 119.183 121.5467 120.4814 117.9632 121.1633 121.3704 117.4543 119.55 119.4697 120.4636 120.1803 118.2135 121.6059 120.2709 118.5096 121.2192 120.2652 118.1448 121.59 119.753 118.4688 121.7741 120.4261 119.9866 119.5859 120.0823 119.9568 119.9608 120.016 120.0266 119.9574 107.6132 108.6375 110.1452 115.9941 107.284 107.1092 125.127 122.7097 112.1581 119.2071 123.0058 117.642 116.7887 123.426 119.7852 109.7552 108.8526 110.9826 110.9255 110.0925 106.1799 120.1009 119.409 120.4887 119.2649 119.7368 120.9981 120.4555 119.433 120.1114 121.2072 118.8947 119.8981 119.186 120.3831 120.4308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 6 6 5 5 5 25 25 40 40 23 23 40 40 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 16 16 11 11 16 16 11 11 12 12 10 10 17 17 10 10 13 13 5 5 8 8 9 9 32 32 10 10 33 33 11 11 34 34 14 14 35 35 16 16 37 37 6 6 24 24 39 39 6 6 23 23 39 39 4 4 4 22 22 22 7 7 28 28 7 7 27 27 25 25 44 44 25 25 45 45 27 27 46 46 28 28 47 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 6 14 14 22 22 22 23 23 23 23 25 25 25 25 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 22 8 18 23 24 39 3 22 3 22 27 28 27 28 13 15 13 15 1 10 1 10 5 18 5 18 2 11 2 11 19 32 19 32 13 17 13 17 1 8 1 8 20 33 20 33 2 9 2 9 21 34 21 34 19 35 19 35 18 36 18 36 21 37 21 37 20 38 20 38 15 36 15 36 17 38 17 38 3 7 3 7 3 7 4 26 4 26 4 26 41 42 43 41 42 43 29 44 29 44 30 45 30 45 31 46 31 46 31 47 31 47 30 48 30 48 29 48 29 175.0766 134.9616 -53.2436 110.1532 -123.5224 -6.494 -0.0547 -179.2429 -177.6752 3.1365 179.7966 -0.119 -2.5194 177.5649 4.8859 -175.5462 -176.7035 2.8644 169.3007 -9.6296 -9.0897 171.9799 168.5327 -3.1791 -13.0412 175.247 -179.3919 1.855 1.0341 -177.719 -0.4613 179.326 179.1156 -1.0971 -1.1691 178.2895 -179.707 -0.2484 -171.1823 7.76 7.3571 -173.7007 -0.3162 179.9025 -178.8741 1.3446 177.5511 -3.6985 -1.9105 176.8399 0.5812 -179.4331 -179.95 0.0357 -170.6352 8.6447 1.0831 -179.637 -1.6967 178.7437 178.5234 -1.0362 0.5506 -179.5294 -179.6741 0.2459 -0.3499 179.7049 179.665 -0.2803 1.3818 -179.0568 -177.8736 1.6878 -0.2177 179.7276 179.8624 -0.1923 124.7851 -56.004 2.9258 -177.8633 -116.7114 62.4995 14.5978 -169.6485 135.9118 -48.3345 -104.3561 71.3975 5.6101 -115.966 127.5265 -169.9698 68.4541 -48.0535 179.9057 0.3311 -0.1754 -179.75 -179.9851 -0.1694 0.1016 179.9174 0.1628 -179.7401 179.7328 -0.1702 -0.0156 179.9202 -179.8289 0.1068 -0.0758 179.9715 179.8265 -0.1262 0.002 179.9547 -179.9331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 394.2744999999997 AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.333789 0.000000 5.116720 9.871655 0.000000 5.647068 8.989548 3.858683 0.000000 2.712232 6.076213 4.530813 3.245714 0.000000 3.044668 6.863172 3.419992 2.683623 1.242267 0.000000 3.066362 8.140391 2.307934 4.733273 3.621391 2.850077 0.000000 2.381653 3.635243 6.435986 5.559853 2.470535 3.303516 4.890607 0.000000 3.625398 2.371406 7.756477 6.630603 3.740442 4.573788 6.231571 1.412665 0.000000 2.355773 3.621493 7.458894 7.591015 4.374913 5.062230 5.358885 2.546815 2.904568 0.000000 3.611641 2.369813 8.626547 8.407762 5.199982 5.972313 6.608139 2.920017 2.550524 1.405808 0.000000 1.217817 4.147184 6.148365 6.112849 2.926247 3.570535 4.213867 1.490936 2.518725 1.495349 2.527388 0.000000 4.144085 1.212946 8.784899 8.040442 5.004091 5.809455 7.007640 2.540479 1.501558 2.522239 1.493983 2.945474 0.000000 2.908103 4.785128 5.704404 4.236333 1.441903 2.319925 4.610960 1.406670 2.416546 3.842609 4.320419 2.530960 3.809717 0.000000 4.806483 2.796920 8.340050 6.641147 4.222168 5.027128 7.112637 2.441249 1.393435 4.294043 3.807877 3.802711 2.479422 2.789271 0.000000 2.804294 4.790675 7.712788 8.346771 5.220566 5.806402 5.472873 3.814905 4.299215 1.399041 2.426952 2.494504 3.801988 4.983662 5.685425 0.000000 4.773714 2.829041 9.842363 9.781685 6.556343 7.328176 7.727419 4.314036 3.824615 2.428516 1.398402 3.806561 2.494672 5.709392 4.946226 2.800866 0.000000 4.311967 5.018987 6.485868 4.253306 2.448226 3.132656 5.761996 2.457472 2.802857 4.996230 5.180122 3.831416 4.303358 1.413909 2.419913 6.239323 6.530175 0.000000 5.082114 4.200517 7.775321 5.579262 3.717263 4.438022 6.909639 2.826800 2.426667 5.169713 4.969727 4.317289 3.782954 2.420399 1.405323 6.524892 6.206413 1.387524 0.000000 4.199699 5.031468 9.057407 9.730718 6.573429 7.196102 6.787912 4.963703 5.156888 2.425332 2.799313 3.786455 4.293172 6.226527 6.501280 1.401200 2.423252 7.397959 7.508312 0.000000 5.007569 4.227100 10.033200 10.375807 7.145297 7.857962 7.804118 5.163699 4.967451 2.801290 2.424210 4.296398 3.785649 6.530076 6.193146 2.423539 1.401285 7.522436 7.372953 1.395771 0.000000 3.750311 8.201749 2.425204 2.401850 2.308941 1.487069 2.462177 4.584437 5.926526 5.985530 7.066697 4.561358 7.093573 3.667036 6.438634 6.466868 8.361791 4.458702 5.814050 7.864087 8.709237 0.000000 3.934529 8.766285 1.215814 3.574159 3.453401 2.433637 1.396178 5.297338 6.649654 6.284288 7.461799 4.964253 7.652385 4.641335 7.311106 6.570466 8.682893 5.560146 6.838234 7.934726 8.889135 1.546297 0.000000 5.221087 9.221294 2.844865 1.203797 3.224681 2.473308 3.837926 5.645326 6.872945 7.360832 8.339713 5.901101 8.181895 4.473334 7.117090 7.938896 9.676115 4.845282 6.223471 9.334962 10.119157 1.556122 2.591741 0.000000 3.876909 8.802928 2.918121 6.027322 4.970971 4.192969 1.435799 5.882898 7.134489 5.922910 7.171533 5.017608 7.714434 5.807499 8.101007 5.818198 8.148210 6.976857 8.029860 6.994239 8.070299 3.847124 2.519143 5.104545 0.000000 6.291933 10.629557 2.806317 2.384039 4.589463 3.825952 4.379703 7.018914 8.293755 8.524746 9.600592 7.111030 9.556947 5.909885 8.590320 8.939986 10.897505 6.324474 7.703777 10.322666 11.221216 2.569763 3.047732 1.488041 5.444505 0.000000 3.659495 8.289753 4.305616 7.102800 5.466977 4.921353 2.422271 5.804215 6.931858 5.284135 6.507558 4.701629 7.241029 6.064406 8.046518 4.975988 7.312468 7.330329 8.219679 5.999106 7.091491 4.854862 3.744791 6.254481 1.411735 6.727199 0.000000 5.257578 10.107695 2.817117 6.485556 6.049449 5.109064 2.493598 7.167633 8.414480 7.318063 8.547153 6.390268 9.044294 6.961290 9.301596 7.194843 9.516978 8.025285 9.125274 8.331665 9.420555 4.539657 3.015071 5.504639 1.403631 5.536601 2.445268 0.000000 4.936463 9.208928 5.272731 8.374952 6.848186 6.268815 3.705337 7.041200 8.074227 6.271238 7.418084 5.893689 8.232889 7.386204 9.211474 5.803008 8.057045 8.632324 9.459614 6.610122 7.697414 6.165660 4.929997 7.499990 2.420396 7.851747 1.393667 2.806908 0.000000 6.203330 10.859003 4.161308 7.865679 7.318430 6.417133 3.752399 8.191434 9.366400 8.043930 9.242638 7.299611 9.841637 8.132668 10.316160 7.772180 10.081697 9.225282 10.249763 8.762338 9.864792 5.924872 4.408249 6.895575 2.414613 6.872082 2.801722 1.396983 2.419881 0.000000 6.078782 10.461309 5.221300 8.715368 7.668586 6.917611 4.228956 8.144866 9.224241 7.598845 8.751498 7.096748 9.488417 8.325219 10.283904 7.176790 9.434331 9.502102 10.407549 8.005082 9.096960 6.622694 5.203375 7.782181 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AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.504608 0.000000 5.274509 10.187794 0.000000 5.963749 9.215404 4.030522 0.000000 2.609532 6.126824 4.477708 3.544766 0.000000 3.408074 7.129960 3.494249 2.678731 1.291879 0.000000 3.060906 8.292318 2.350822 4.779419 3.246158 2.844897 0.000000 2.410838 3.701202 6.564181 5.804250 2.463480 3.507552 4.795812 0.000000 3.693234 2.415020 7.908257 6.820851 3.751552 4.731982 6.181664 1.427707 0.000000 2.408564 3.699758 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6.781344 8.891715 5.373142 6.718599 8.162819 9.122114 1.569142 0.000000 5.482580 9.443175 2.951116 1.257937 3.403871 2.472500 3.849010 5.838639 7.032139 7.630697 8.581788 6.168679 8.369447 4.575215 7.183702 8.268642 9.946451 4.819729 6.207157 9.671631 10.434105 1.549577 2.644760 0.000000 3.680721 8.905911 2.980276 6.114973 4.542084 4.189757 1.430014 5.685656 7.004517 5.833666 7.136452 4.884365 7.685884 5.467398 7.919217 5.734250 8.146565 6.608097 7.739221 6.954621 8.071248 3.845099 2.521079 5.148775 0.000000 6.550639 10.862859 2.943927 2.436406 4.755527 3.868639 4.462813 7.215834 8.462624 8.803202 9.853081 7.382817 9.753952 6.017041 8.672904 9.282899 11.180394 6.323458 7.710357 10.675947 11.552115 2.618522 3.147131 1.510950 5.569228 0.000000 3.296972 8.322954 4.379692 7.164730 4.948496 4.920837 2.429338 5.491923 6.707163 5.050583 6.361941 4.419518 7.123684 5.638185 7.793660 4.717087 7.204841 6.903170 7.869893 5.810171 6.972573 4.837738 3.752155 6.276600 1.422406 6.823750 0.000000 5.096431 10.236785 2.896338 6.657172 5.715622 5.134517 2.510752 7.018098 8.321724 7.225755 8.510892 6.284742 9.036702 6.688672 9.161509 7.078674 9.496352 7.717388 8.884796 8.241566 9.380857 4.593247 3.053177 5.626612 1.421214 5.753290 2.459978 0.000000 4.527964 9.192649 5.372312 8.481168 6.339030 6.283695 3.730608 6.688462 7.803123 5.920492 7.168838 5.541721 8.051619 6.951025 8.929360 5.364600 7.820378 8.201862 9.096085 6.217971 7.408120 6.176530 4.963167 7.563231 2.452977 7.998521 1.408599 2.834882 0.000000 5.954308 10.941735 4.258616 8.060866 6.948821 6.450351 3.779892 7.978584 9.216578 7.842563 9.113981 7.105518 9.771098 7.820010 10.135882 7.507759 9.954038 8.892708 9.980511 8.514784 9.690115 5.987513 4.460266 7.037440 2.444533 7.114631 2.818068 1.412036 2.439062 0.000000 5.736632 10.483125 5.334008 8.885663 7.228175 6.952825 4.267372 7.851178 9.002111 7.291525 8.533205 6.805674 9.345993 7.948024 10.046239 6.776896 9.211937 9.120458 10.088941 7.623097 8.809674 6.672867 5.259370 7.902293 2.839166 8.134942 2.450823 2.461427 1.414907 1.413148 0.000000 5.811157 2.483959 9.488911 7.723667 5.333591 6.127573 8.037903 3.442770 2.158251 4.942482 4.158841 4.686496 2.675997 3.923362 1.094103 6.339425 5.101385 3.449355 2.193815 6.985435 6.457868 7.522937 8.388675 8.238377 8.923446 9.732258 8.723031 10.165873 9.798121 11.092205 10.939870 0.000000 2.504022 5.825716 7.208712 8.365029 5.023223 5.888872 4.878025 4.158869 4.951886 2.164815 3.441112 2.695157 4.705744 5.116619 6.346515 1.094391 3.923740 6.482416 6.996729 2.186806 3.449677 6.265069 6.104132 7.780374 4.907470 8.667804 3.871118 6.224450 4.527317 6.634470 5.923855 7.052665 0.000000 5.812977 2.498396 10.992212 10.733606 7.305301 8.388090 8.808442 4.946915 4.168191 3.439066 2.159997 4.695724 2.682778 6.349702 5.104172 3.923730 1.094525 6.998098 6.464252 3.451701 2.190916 9.437968 9.789452 10.706382 9.132638 11.995134 8.218278 10.475640 8.825161 10.941075 10.202549 4.954421 5.017781 0.000000 4.930669 6.170527 6.040249 3.416153 2.661378 2.719420 5.492292 3.452427 3.932010 5.979286 6.275716 4.684576 5.429580 2.167384 3.451743 7.184062 7.667469 1.095069 2.193332 8.418733 8.630412 3.960885 5.159630 4.148423 6.756023 5.639622 7.262361 7.737209 8.589482 8.991719 9.383171 4.372173 7.267392 8.089503 0.000000 6.166560 4.909877 8.400666 5.882259 4.618741 5.019446 7.534016 3.937983 3.441124 6.270249 5.979793 5.414994 4.683176 3.437848 2.177179 7.663878 7.186786 2.169834 1.094750 8.629477 8.421788 6.384702 7.464494 6.674706 8.642873 8.161757 8.851924 9.721920 10.075454 10.842334 11.015671 2.533349 8.090336 7.265055 2.526707 0.000000 4.911434 6.167298 9.687952 10.801960 7.359875 8.310577 7.350585 5.967917 6.270480 3.442483 3.927443 4.685237 5.421882 7.187713 7.660195 2.173888 3.439962 8.431234 8.629294 1.094994 2.182049 8.772497 8.612290 10.274837 7.192816 11.173749 5.959586 8.399658 6.173043 8.532416 7.536980 8.079318 2.523225 4.359396 9.347337 9.682221 0.000000 6.158170 4.919075 11.330077 11.807462 8.264844 9.326497 8.999258 6.264824 5.981697 3.929381 3.442038 5.420286 4.684179 7.667729 7.183948 3.440390 2.174726 8.638904 8.422637 2.181996 1.094975 10.097487 10.175215 11.520821 9.024440 12.623542 7.862542 10.300287 8.173698 10.520231 9.555961 7.260491 4.355893 2.530620 9.683367 9.352804 2.511821 0.000000 3.792540 8.330257 3.156685 3.021290 2.351666 2.150011 2.716427 4.676436 6.023697 5.966701 7.069732 4.615815 7.149613 3.766521 6.553487 6.415859 8.347347 4.582194 5.944136 7.795745 8.664779 1.114864 2.178219 2.158840 4.082995 2.943804 4.909891 4.958329 6.266925 6.303434 6.873415 7.638343 5.849212 9.203901 4.373237 6.698027 8.323103 9.727188 0.000000 2.057215 7.341544 3.243956 4.834435 2.538441 2.537622 1.033478 3.854997 5.256202 4.457048 5.718459 3.231872 6.095152 3.539764 6.139997 4.708306 6.899904 4.765850 5.931532 6.088091 7.058209 2.516653 2.077221 4.054162 2.085596 4.894847 2.525754 3.392710 3.931733 4.529891 4.757921 7.187238 4.057691 7.843616 4.990043 6.875219 6.564467 8.104108 2.565146 0.000000 7.496249 11.513794 3.943589 2.570320 5.497711 4.621352 5.535702 7.941432 9.110206 9.678766 10.660173 8.243756 10.456833 6.664527 9.181146 10.229015 12.008453 6.774841 8.112818 11.621164 12.445942 3.539469 4.207797 2.149118 6.653357 1.100679 7.913049 6.795014 9.089431 8.143089 9.201035 10.206469 9.657326 12.779623 5.967767 8.439059 12.152139 13.521901 3.844012 5.929289 0.000000 6.749457 11.284120 2.277238 3.113466 5.202291 4.176468 4.259724 7.609314 8.890461 9.090587 10.192449 7.677569 10.152637 6.460875 9.153319 9.500564 11.505369 6.831072 8.222148 10.893278 11.822879 2.935485 2.906278 2.141162 5.161867 1.105492 6.513820 5.098594 7.574602 6.408254 7.539669 10.220893 8.828749 12.349789 6.180987 8.695648 11.346144 12.889430 3.455560 4.897535 1.817352 0.000000 6.440788 10.985435 3.203371 3.198269 4.897242 4.232553 4.435887 7.331861 8.630781 8.683574 9.803216 7.337931 9.836302 6.250244 8.970973 9.034706 11.075709 6.726926 8.119090 10.396297 11.343362 2.819979 3.282022 2.169086 5.499356 1.106585 6.680154 5.735553 7.839456 7.057955 8.013718 10.042081 8.352643 11.935933 6.158061 8.657967 10.819115 12.390748 2.733557 4.825137 1.809110 1.768731 0.000000 2.360848 7.341304 4.879447 7.084688 4.410189 4.653548 2.624751 4.622448 5.802830 3.973622 5.309065 3.428206 6.131924 4.957980 6.972117 3.645545 6.153046 6.294281 7.173842 4.797683 5.943771 4.772246 4.005524 6.296187 2.180384 7.012399 1.095610 3.449121 2.179571 3.913647 3.445760 7.876013 2.829469 7.179379 6.780915 8.201985 5.036207 6.867101 4.717373 2.265397 8.083847 6.866662 6.841727 0.000000 5.683220 10.805107 2.183705 6.156039 5.829181 5.052211 2.760992 7.428245 8.754322 7.938261 9.204173 6.861709 9.607649 6.895545 9.471153 7.907722 10.272837 7.794972 9.035056 9.132264 10.244187 4.331527 2.770564 5.103936 2.178849 5.045274 3.447023 1.090738 3.925603 2.184021 3.452165 10.502884 7.070762 11.232375 7.660437 9.796166 9.341719 11.198676 4.812278 3.772147 6.031346 4.262505 5.113486 4.347269 0.000000 4.757074 8.990798 6.407509 9.318100 6.878320 6.984860 4.596998 6.869920 7.864167 5.713369 6.889359 5.615963 7.906267 7.342137 9.070944 4.977371 7.358247 8.627967 9.401067 5.620603 6.804282 6.999104 5.900828 8.444948 3.442705 8.953630 2.168425 3.930698 1.095835 3.435454 2.181408 9.865282 4.206753 8.352233 9.129552 10.410573 5.460327 7.472803 7.014185 4.609231 10.047622 8.589144 8.761228 2.503000 5.021405 0.000000 7.020313 11.983833 4.687093 8.630545 7.860047 7.252859 4.669922 8.996655 10.234304 8.932480 10.193741 8.172946 10.823084 8.764276 11.104492 8.598347 11.032982 9.773887 10.885319 9.585413 10.761965 6.702362 5.138015 7.594599 3.433190 7.510207 3.913901 2.165665 3.434315 1.095845 2.177541 12.063862 7.720320 12.012202 9.797883 11.705471 9.572049 11.575728 7.074168 5.502731 8.481836 6.689478 7.486451 5.009466 2.503409 4.344935 0.000000 6.686100 11.226628 6.348062 9.964352 8.292184 8.032962 5.362495 8.790772 9.884606 8.055207 9.252127 7.701441 10.128936 8.962702 10.954366 7.436389 9.815517 10.136325 11.057567 8.137542 9.315171 7.765793 6.339059 8.978295 3.934428 9.167159 3.443737 3.452381 2.183846 2.182769 1.095265 11.809543 6.608827 10.790100 10.426574 11.985828 7.944347 9.974229 7.959240 5.831627 10.224142 8.531651 9.034720 4.352139 4.356650 2.518635 2.514138 0.000000 0.1811976 0.1034008 0.0700785 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= 329 329 329 329 329 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 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= 24310 NPrTT= 126955 LenC2= 19472 LenP2D= 58921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.52D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 328 328 329 329 329 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1387.56096663198 -1386.87314916311 0.687817468868 -1387.58788071075 -0.714731547640 -1387.82566384556 -0.237783134817 -1388.03927818486 -0.213614339300 -1388.07341790687 -0.034139722005 -1388.08264276114 -0.009224854271 -1388.08549694767 -0.002854186533 -1388.08578710793 -0.000290160259 -1388.08586118085 -0.000074072913 -1388.08587737838 -0.000016197536 -1388.08588092231 -0.000003543924 -1388.08582832567 0.000052596637 -1388.08585163945 -0.000023313778 -1388.08584958388 0.000002055571 -1388.08585185092 -0.000002267048 -1388.08585193065 -0.000000079723 -1388.08585193230 -0.000000001653 -1388.08585193239 -0.000000000087 -1388.08585193248 -0.000000000093 -1388.08585193243 0.000000000053 -1388.08585193 21 1.383001425797e+03 -8.870832639800e+03 3.282850889976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 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. -5.85335026e-01 -1.11669111e+00 1.32210194e+00 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 8 8 8 8 7 7 7 6 6 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 0.081094188 -0.002418461 0.004628420 -0.075206007 -0.008233783 -0.028006177 0.060010939 0.018029301 -0.033072955 -0.051656383 0.054032999 -0.024214043 -0.038094795 -0.006068224 0.031945769 0.036359575 0.001814819 -0.032703303 -0.004292730 0.000620406 -0.002843121 0.001830949 -0.008720897 0.004665742 -0.005535606 -0.010405192 0.001368217 0.005157805 0.009352411 -0.002071308 -0.005400920 0.007210377 -0.004607991 -0.071753880 0.004144580 -0.004028069 0.066884191 0.007999720 0.025483785 0.016877096 0.011453140 0.001266541 -0.012628248 0.007398528 -0.005717008 0.010628853 -0.005323589 0.004183682 -0.011214999 -0.006613925 -0.000424017 0.014488322 0.005590605 0.002673691 -0.012802082 0.003101726 -0.005267002 0.011957724 -0.004749691 0.005617527 -0.012782598 -0.006194586 -0.000149056 -0.005604088 -0.003121231 0.008004325 -0.050316865 -0.029335654 0.030948481 0.040318895 -0.049021730 0.021816474 -0.013319143 0.014018358 0.009359676 0.024017119 0.011036302 -0.004410749 -0.003156884 0.002150668 0.002125153 0.010836442 0.011560197 -0.003074758 -0.004922909 -0.009553280 0.000715446 0.007383163 -0.000713720 -0.003706441 0.005166667 -0.009253222 -0.003777229 0.001037654 -0.001990852 0.000991843 0.000363365 0.001138933 -0.000391357 0.000294924 0.001432349 -0.000788458 0.001380998 -0.000428381 0.001274599 -0.000185140 0.001517026 -0.000815711 0.001103438 -0.002158903 0.001675479 -0.001381680 -0.002307733 0.001021818 -0.005405102 0.001398169 -0.007875795 0.003105592 0.004278082 -0.001327647 -0.004541133 0.002780636 0.000709015 -0.005789576 -0.000808619 0.003372929 -0.001031962 -0.004839476 0.005332944 -0.004222381 0.001056329 0.002107018 -0.002715902 -0.002659325 0.000992723 -0.002160863 -0.003729166 0.000298098 0.003388493 0.000373794 -0.001476460 0.002435482 -0.004839812 -0.001830740 0.081094188 0.019189922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.11608623994 -1388.11610837032 -0.000022130387 -1388.11610794499 0.000000425334 -1388.11610850108 -0.000000556090 -1388.11610858474 -0.000000083662 -1388.11610860258 -0.000000017836 -1388.11610860323 -0.000000000655 -1388.11610860331 -0.000000000077 -1388.11610860331 -0.000000000003 -1388.11610860 9 1.381502580889e+03 -8.835659617466e+03 3.266122912916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 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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V V V V V V -18.789898 -18.779024 -18.766941 -18.756142 -14.078767 -14.075585 -14.048359 -10.024824 -10.022378 -10.015509 -10.005459 -9.979696 -9.961489 -9.959067 -9.955919 -9.955666 -9.955171 -9.952876 -9.946590 -9.945512 -9.945032 -9.944435 -9.942472 -9.941157 -9.940409 -9.909044 -9.906750 -9.906302 -9.904749 -9.900920 -9.896182 -0.988448 -0.978033 -0.972378 -0.966716 -0.961332 -0.870878 -0.831945 -0.818265 -0.777968 -0.766619 -0.752356 -0.719805 -0.717026 -0.713527 -0.683608 -0.676668 -0.673169 -0.642643 -0.630016 -0.606951 -0.598439 -0.584715 -0.560226 -0.557504 -0.530837 -0.520375 -0.519637 -0.512574 -0.500929 -0.475553 -0.473742 -0.462110 -0.460699 -0.453453 -0.446980 -0.441634 -0.437695 -0.422250 -0.416216 -0.412804 -0.409638 -0.406830 -0.400604 -0.392836 -0.390464 -0.387551 -0.384896 -0.382676 -0.377483 -0.373227 -0.370501 -0.368456 -0.361707 -0.355692 -0.352589 -0.347258 -0.341130 -0.335515 -0.332521 -0.330156 -0.322445 -0.319452 -0.315271 -0.302702 -0.275634 -0.270832 -0.264185 -0.263134 -0.259949 -0.248225 -0.231459 -0.226922 -0.221687 -0.214323 -0.201819 -0.201038 -0.158858 -0.128530 -0.104909 -0.076163 -0.074195 -0.065092 -0.056109 -0.037931 -0.017130 -0.013184 -0.009135 0.062696 0.072083 0.079658 0.085774 0.087610 0.091548 0.098311 0.105433 0.108243 0.114144 0.116696 0.120513 0.121781 0.123498 0.134855 0.137815 0.140835 0.142273 0.147311 0.157534 0.164628 0.166989 0.167436 0.174983 0.176686 0.179966 0.181128 0.190652 0.191476 0.195240 0.207902 0.209835 0.218109 0.221467 0.224189 0.226714 0.230716 0.233500 0.237034 0.243798 0.249383 0.253886 0.254658 0.257722 0.265242 0.272055 0.272866 0.275416 0.280020 0.280645 0.284427 0.289605 0.298149 0.299792 0.305775 0.314299 0.317168 0.320036 0.320518 0.324651 0.330709 0.332335 0.337021 0.337309 0.338922 0.343716 0.348048 0.348325 0.352485 0.356060 0.362102 0.363139 0.364750 0.366530 0.375219 0.377448 0.380251 0.383927 0.389123 0.391653 0.399693 0.403067 0.408763 0.412208 0.415588 0.420462 0.422596 0.430854 0.437000 0.439230 0.446540 0.448298 0.451872 0.466109 0.467267 0.471702 0.475008 0.477425 0.484563 0.485089 0.492492 0.494937 0.502825 0.510509 0.515517 0.526129 0.531541 0.536675 0.542675 0.566426 0.574353 0.577930 0.584962 0.594157 0.597838 0.604865 0.614958 0.617699 0.620425 0.625508 0.638420 0.647773 0.650150 0.656398 0.661413 0.664732 0.674504 0.692942 0.707453 0.717035 0.744701 0.752787 0.773613 0.780198 0.789912 0.801565 0.814858 0.818293 0.826800 0.849365 0.853684 0.862030 0.889562 0.896440 0.902997 0.906932 0.910859 0.920497 0.929469 0.939130 0.942157 0.949984 0.956887 0.964277 0.972561 0.981715 0.986937 0.994536 1.005444 1.014908 1.026491 1.036236 1.045205 1.063979 1.079136 1.099365 1.111165 1.116219 1.127885 1.132882 1.149348 1.158212 1.162426 1.163616 1.185785 1.207330 1.229083 1.232477 1.254967 1.258062 1.290111 1.300677 1.338814 1.356064 1.399069 1.415957 1.445106 1.446025 1.469600 1.501652 1.517421 1.651551 1.657047 1.722505 1.761161 22.209697 22.291908 22.411546 22.417315 22.475656 22.483361 22.540760 22.546109 22.555591 22.561544 22.570224 22.591059 22.618020 22.620471 22.626112 22.636668 22.664746 22.682097 22.686822 22.693730 22.703324 22.758682 22.764277 22.778178 31.385181 31.517546 31.521224 41.516410 41.518237 41.550494 41.554824 29.116266 29.116967 29.117057 29.116921 22.044907 22.046747 22.043888 15.957613 15.953960 15.954048 15.956980 15.952573 15.953432 15.951357 15.952003 15.957033 15.952047 15.951991 15.955116 15.954164 15.955418 15.955579 15.953867 15.953700 15.953836 15.955941 15.954065 15.955861 15.956184 15.954552 15.954119 2.184168 2.540215 2.608558 2.476696 2.630273 2.102218 1.617419 1.532416 1.626211 1.651218 1.600929 1.735717 1.663863 1.677568 1.610436 1.605326 1.699972 1.795674 1.633490 1.634548 1.516127 1.644489 1.436300 1.556064 1.587672 1.598319 1.568077 1.345899 1.512615 1.364814 1.601344 1.515029 1.441514 1.381539 1.408674 1.396813 1.451294 1.288054 1.351139 1.281157 1.616931 1.801095 1.573060 1.315321 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85918 0.96712 0.88785 1.05158 1.28052 1.04290 0.19205 0.43594 0.39048 1.13255 0.85912 0.97786 0.86944 1.05104 1.29760 1.00906 0.21603 0.41774 0.35400 1.13251 0.85918 0.97233 0.86436 1.04685 1.29289 1.04099 0.25341 0.43235 0.35914 1.13256 0.85912 0.98022 0.86384 1.19407 1.20692 0.95902 0.33783 0.32477 0.33973 1.15993 0.83004 0.90530 0.82308 0.92381 0.83290 1.09655 0.01694 0.23352 0.25880 1.16015 0.82987 0.91791 0.90587 0.88522 0.79375 1.10182 0.01010 0.21118 0.22109 1.15914 0.83106 0.82232 0.77459 1.03797 0.96826 1.11393 0.25754 0.07916 0.41341 1.17430 0.81368 0.74727 0.51606 0.91653 0.89825 0.80780 -0.16067 0.00563 0.20880 1.17435 0.81370 0.75216 0.49570 0.90734 0.90469 0.79515 -0.29914 -0.03707 0.17559 1.17434 0.81373 0.75171 0.48691 0.91425 0.89431 0.80362 -0.28482 -0.01866 0.17301 1.17434 0.81372 0.75180 0.49597 0.91366 0.89755 0.79772 -0.27381 0.00585 0.16903 1.17453 0.81360 0.78433 0.38932 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47 48 O O O O N N N C C 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 -0.240097 -0.184427 -0.254014 -0.198090 -0.080873 -0.036957 -0.457391 0.072356 0.317526 0.291620 0.254157 -0.105079 -0.239984 0.177953 -0.406916 -0.371219 -0.367250 -0.348898 -0.202351 -0.223846 -0.223455 -0.368476 0.205316 0.201056 0.444363 -0.765259 -0.439194 -0.346960 -0.204164 -0.217480 -0.253188 0.296138 0.279866 0.293548 0.288211 0.248958 0.244097 0.245094 0.274616 0.380397 0.246624 0.297869 0.229463 0.264376 0.304005 0.223430 0.226399 0.228129 0.00000 -8.43612134e-01 -1.48407917e+00 1.15858362e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1442 -3.7722 2.9448 5.2439 -182.0604 -162.5474 -178.3130 -2.9449 3.1409 -2.5782 -7.7535 11.7595 -4.0061 -2.9449 3.1409 -2.5782 -7.4582 -173.1776 7.8442 -89.3375 -1.9815 5.3918 -29.7384 -11.6754 44.8218 73.8962 -11965.9843 -7142.2393 -1145.2272 -742.7606 673.2029 -660.7382 166.2011 866.8688 276.9334 -2619.2872 -2052.7155 -1319.7967 125.9652 227.4906 -208.9760 0 -1388.1161086 7.474E-9 1.511E-5 -5.7645006,8.7429226,-2.978422,-2.1894422,2.3352029,-1.9167956 C01 [X(C24H17N3O4)] -0.8436121 -1.4840792 1.1585836 @ 0.000057910 -0.000012510 -0.000002356 -0.000048517 0.000000154 -0.000009099 0.000008226 0.000014799 0.000012443 0.000029855 -0.000013411 0.000006700 0.000024945 0.000034471 0.000001406 -0.000039293 -0.000008977 0.000019541 -0.000034759 -0.000010837 0.000044157 -0.000004208 0.000007957 0.000012822 -0.000007959 0.000004245 -0.000011022 0.000005242 0.000004022 -0.000003385 0.000011648 0.000004812 -0.000005241 -0.000038155 -0.000018522 0.000000215 0.000030511 0.000006369 0.000012702 0.000018733 -0.000007992 -0.000020034 -0.000002299 -0.000008450 -0.000017239 0.000004260 0.000002467 -0.000004313 -0.000006296 0.000000578 -0.000008839 0.000018535 0.000012343 0.000011587 -0.000012146 0.000004895 0.000001030 0.000007325 -0.000003550 0.000002530 -0.000010943 -0.000002013 0.000001605 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-0.000005533 -0.000002934 394.2744999999997 AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000115841 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.2744999999997 0 1 AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10523.inp" -scrdir="/scratch/" chk=000115841-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115841 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 16 16 16 16 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000031 0.051049 0.013202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.763410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2799.9179566037 344 812 344 107 107 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 0 394.2744999999997 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8.990799 6.407509 9.318100 6.878320 6.984860 4.596998 6.869921 7.864167 5.713370 6.889360 5.615964 7.906267 7.342136 9.070944 4.977371 7.358248 8.627967 9.401067 5.620604 6.804283 6.999104 5.900828 8.444948 3.442705 8.953630 2.168425 3.930698 1.095835 3.435454 2.181408 9.865281 4.206753 8.352232 9.129552 10.410573 5.460327 7.472803 7.014185 4.609232 10.047622 8.589144 8.761228 2.503000 5.021406 0.000000 7.020313 11.983833 4.687093 8.630546 7.860047 7.252859 4.669922 8.996655 10.234304 8.932481 10.193742 8.172946 10.823083 8.764276 11.104492 8.598347 11.032982 9.773888 10.885319 9.585413 10.761966 6.702363 5.138015 7.594600 3.433190 7.510207 3.913901 2.165665 3.434315 1.095845 2.177541 12.063862 7.720320 12.012201 9.797883 11.705471 9.572049 11.575728 7.074168 5.502732 8.481836 6.689479 7.486452 5.009467 2.503409 4.344935 0.000000 6.686099 11.226628 6.348062 9.964352 8.292184 8.032962 5.362495 8.790772 9.884606 8.055208 9.252127 7.701441 10.128935 8.962701 10.954366 7.436389 9.815517 10.136325 11.057566 8.137542 9.315171 7.765793 6.339058 8.978295 3.934428 9.167159 3.443738 3.452381 2.183846 2.182769 1.095264 11.809543 6.608826 10.790100 10.426574 11.985827 7.944347 9.974228 7.959240 5.831627 10.224141 8.531651 9.034719 4.352138 4.356650 2.518634 2.514138 0.000000 C24H17N3O4 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 0 394.2744999999997 AuxInfo=1/0/N:26,31,29,30,21,20,19,27,28,17,16,15,18,24,25,11,10,9,14,8,22,13,12,23,7,5,6,4,2,1,3/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.2,27.2,28.1,29.1,30.1,31.1/rA:48O1O1O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;;s10;s1s8s10;s2s9s11;s5s8;s9;s10;s11;s14;s15s18;s16;s17s20;s6;s3s7s22;s4s22;s7;s24;s25;s25;s27;s28;s29s30;s15;s16;s17;s18;s19;s20;s21;s22;s7;s26;s26;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1811976 0.1034008 0.0700785 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= 24310 NPrTT= 126955 LenC2= 19472 LenP2D= 58921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.52D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 328 329 329 329 329 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1387.59355093320 -1386.27697488376 1.316576049436 -1386.81179638630 -0.534821502540 -1385.68007303603 1.131723350266 -1387.99168351229 -2.311610476254 -1387.89420436681 0.097479145478 -1388.08332878606 -0.189124419250 -1388.11183800997 -0.028509223909 -1388.11477872491 -0.002940714941 -1388.11580712406 -0.001028399149 -1388.11595093522 -0.000143811161 -1388.11598447360 -0.000033538376 -1388.11599858019 -0.000014106598 -1388.11600604404 -0.000007463842 -1388.11606109762 -0.000055053585 -1388.11608681550 -0.000025717876 -1388.11606633210 0.000020483401 -1388.11609110804 -0.000024775943 -1388.11609210460 -0.000000996558 -1388.11609213924 -0.000000034646 -1388.11609214068 -0.000000001437 -1388.11609214073 -0.000000000050 -1388.11609214085 -0.000000000125 -1388.11609214090 -0.000000000041 -1388.11609214 24 1.381502667753e+03 -8.835659607395e+03 3.266122890898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 402653184 MDV= 402410159 LenX= 402410159 LenY= 402291382 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= 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= 402652356 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= 670000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 1.64D+03 1.85D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 6.70D+02 4.28D+00. 144 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.83D+00 9.81D-02. 144 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.19D-03 2.50D-03. 124 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 2.06D-07 3.13D-05. 26 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.71D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 5.44D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.21D-14 Solved reduced A of dimension 729 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.909 23.943 403.126 -9.145 30.467 154.779 945.461 59.093 821.879 -43.194 108.072 289.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12380.600S Wed Oct 4 01:15:24 2017 -18.78989 -18.77902 -18.76695 -18.75615 -14.07877 -14.07559 -14.04836 -10.02483 -10.02237 -10.01551 -10.00546 -9.97970 -9.96149 -9.95906 -9.95591 -9.95566 -9.95517 -9.95287 -9.94659 -9.94551 -9.94503 -9.94443 -9.94247 -9.94115 -9.94041 -9.90904 -9.90675 -9.90630 -9.90475 -9.90091 -9.89619 -0.98845 -0.97803 -0.97238 -0.96672 -0.96134 -0.87088 -0.83194 -0.81826 -0.77797 -0.76662 -0.75235 -0.71980 -0.71703 -0.71353 -0.68361 -0.67667 -0.67317 -0.64264 -0.63001 -0.60695 -0.59844 -0.58472 -0.56023 -0.55750 -0.53083 -0.52037 -0.51964 -0.51257 -0.50093 -0.47555 -0.47374 -0.46211 -0.46070 -0.45345 -0.44698 -0.44163 -0.43770 -0.42225 -0.41621 -0.41280 -0.40964 -0.40683 -0.40061 -0.39284 -0.39046 -0.38755 -0.38490 -0.38268 -0.37748 -0.37323 -0.37050 -0.36845 -0.36171 -0.35569 -0.35259 -0.34726 -0.34113 -0.33551 -0.33252 -0.33015 -0.32244 -0.31945 -0.31528 -0.30270 -0.27563 -0.27083 -0.26418 -0.26313 -0.25995 -0.24822 -0.23146 -0.22693 -0.22169 -0.21433 -0.20182 -0.20104 -0.15886 -0.12853 -0.10491 -0.07616 -0.07420 -0.06510 -0.05611 -0.03793 -0.01713 -0.01319 -0.00914 0.06270 0.07209 0.07965 0.08577 0.08760 0.09155 0.09831 0.10543 0.10824 0.11414 0.11669 0.12051 0.12178 0.12349 0.13485 0.13781 0.14083 0.14227 0.14731 0.15754 0.16463 0.16698 0.16745 0.17498 0.17668 0.17995 0.18113 0.19065 0.19148 0.19525 0.20790 0.20984 0.21810 0.22146 0.22419 0.22673 0.23070 0.23347 0.23704 0.24378 0.24938 0.25388 0.25465 0.25772 0.26525 0.27209 0.27287 0.27540 0.28002 0.28063 0.28443 0.28962 0.29813 0.29980 0.30576 0.31428 0.31715 0.32003 0.32052 0.32465 0.33069 0.33234 0.33702 0.33733 0.33892 0.34372 0.34804 0.34833 0.35248 0.35604 0.36212 0.36315 0.36475 0.36652 0.37522 0.37744 0.38024 0.38394 0.38910 0.39164 0.39970 0.40314 0.40876 0.41225 0.41558 0.42048 0.42261 0.43085 0.43699 0.43923 0.44652 0.44831 0.45187 0.46611 0.46727 0.47168 0.47498 0.47744 0.48457 0.48509 0.49249 0.49494 0.50283 0.51054 0.51554 0.52613 0.53152 0.53672 0.54266 0.56644 0.57435 0.57793 0.58496 0.59417 0.59786 0.60487 0.61497 0.61770 0.62044 0.62551 0.63843 0.64778 0.65014 0.65639 0.66147 0.66473 0.67452 0.69293 0.70745 0.71703 0.74471 0.75279 0.77360 0.78019 0.78991 0.80156 0.81484 0.81832 0.82683 0.84936 0.85369 0.86205 0.88955 0.89643 0.90299 0.90694 0.91087 0.92050 0.92948 0.93912 0.94216 0.94999 0.95689 0.96429 0.97256 0.98172 0.98693 0.99455 1.00544 1.01494 1.02651 1.03623 1.04521 1.06393 1.07908 1.09936 1.11116 1.11621 1.12793 1.13288 1.14933 1.15819 1.16242 1.16362 1.18575 1.20733 1.22909 1.23247 1.25498 1.25808 1.29011 1.30070 1.33881 1.35606 1.39907 1.41595 1.44509 1.44604 1.46961 1.50167 1.51742 1.65155 1.65702 1.72250 1.76117 22.20970 22.29191 22.41155 22.41731 22.47566 22.48336 22.54076 22.54611 22.55559 22.56154 22.57023 22.59106 22.61801 22.62047 22.62611 22.63667 22.66475 22.68210 22.68682 22.69373 22.70333 22.75868 22.76428 22.77818 31.38518 31.51754 31.52122 41.51641 41.51824 41.55049 41.55483 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 O O O O N N N C C 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 -0.240214 -0.184409 -0.253945 -0.198058 -0.080885 -0.036998 -0.457346 0.072158 0.317562 0.291757 0.254126 -0.104791 -0.240065 0.178085 -0.406926 -0.371294 -0.367287 -0.348919 -0.202305 -0.223914 -0.223425 -0.368405 0.205098 0.201005 0.444370 -0.765265 -0.439197 -0.346976 -0.204169 -0.217503 -0.253166 0.296139 0.279895 0.293579 0.288212 0.248945 0.244122 0.245079 0.274608 0.380395 0.246625 0.297862 0.229480 0.264392 0.303994 0.223441 0.226407 0.228123 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.240214 -0.184409 -0.253945 -0.198058 -0.080885 -0.036998 -0.076951 0.072158 0.317562 0.291757 0.254126 -0.104791 -0.240065 0.178085 -0.110786 -0.091399 -0.073708 -0.060707 0.046640 0.020208 0.021654 -0.093798 0.205098 0.201005 0.444370 0.008703 -0.174805 -0.042982 0.019272 0.008904 -0.025043 0.00000 1.41809032e+00 1.16653042e+00 9.40323995e-01 4.48909224e+02 2.39430260e+01 4.03125812e+02 -9.14468844e+00 3.04669645e+01 1.54779382e+02 -3.7254 -0.0006 -0.0002 0.0005 2.4498 5.2967 18.4168 29.6703 37.3412 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 18.3658 29.6588 37.3238 45.6748 48.9687 55.2920 65.1108 73.1385 97.3381 103.0355 113.1654 135.4146 155.5466 165.8743 172.1130 201.3537 222.0185 229.6852 235.2793 264.1989 276.1238 293.5226 309.4926 346.3471 347.3815 367.3955 375.7745 393.6531 401.2479 410.4135 416.1100 427.2274 466.3917 477.4911 487.2058 495.3502 515.7527 549.8101 556.1568 595.2814 599.8538 613.0374 616.5537 646.3700 654.6004 670.7866 688.8203 701.1025 715.8705 743.5659 758.6728 769.0792 771.5952 801.8175 807.1729 815.5105 837.6350 852.3763 861.5105 866.1195 879.7193 911.0470 925.7086 930.1383 933.4086 942.6677 951.4440 983.4582 983.6521 985.8982 995.7036 1000.3088 1007.2117 1015.6769 1020.0748 1028.3552 1032.7330 1035.6989 1070.7431 1086.9647 1090.9190 1164.2077 1168.9090 1171.4359 1175.0274 1178.2020 1186.4982 1194.0928 1194.9060 1212.2663 1229.0385 1252.0994 1263.5478 1279.7604 1299.8327 1308.0155 1325.8624 1371.5233 1384.3690 1390.5996 1404.2376 1428.9320 1432.3451 1436.2086 1436.7333 1444.5946 1446.4432 1449.2596 1468.8306 1486.9530 1505.7232 1542.0881 1542.4301 1570.1768 1578.8437 1597.1699 1603.9862 1611.1441 1615.2447 1619.6854 1631.8456 2928.5305 2984.9119 3069.0412 3126.5371 3127.4249 3136.7060 3140.2242 3147.0879 3148.9690 3153.4777 3162.1245 3163.6511 3164.3480 3173.8622 3174.6864 3199.2286 3362.2128 5.8126 6.3760 5.8104 5.4545 4.9654 6.7900 6.6407 7.1279 4.8475 5.1423 5.0314 5.4739 1.6711 7.5321 2.6610 5.3989 5.2864 4.7248 5.9287 5.1574 4.8415 7.7841 7.4640 7.4224 8.1987 7.4583 9.3049 4.4926 6.7239 2.9904 5.2391 3.8919 8.8548 5.4645 3.7352 4.7812 3.1519 5.6043 7.4664 5.6610 4.7146 6.0485 5.7750 6.5059 4.8106 6.3230 5.2613 1.9885 3.1172 2.8236 4.7539 1.6593 6.3275 1.9566 3.2870 1.8256 1.2382 4.7433 2.7193 1.2510 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