Gaussian 09 GINC-KIMIK2034 CBGUSER 000054977 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15458.inp" -scrdir="/scratch/" chk=000054977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000054977 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 21 22 22 22 9 38 13 14 20 21 20 7 8 23 17 20 43 10 11 12 9 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 39 18 40 19 19 41 42 22 44 45 46 47 48 1.4305 0.9726 1.4242 1.3693 1.3695 1.4323 1.2249 1.4665 1.4531 1.0197 1.3953 1.3927 1.0172 1.5323 1.5324 1.5333 1.5305 1.0953 1.0945 1.527 1.096 1.0961 1.0964 1.0964 1.0967 1.0951 1.0974 1.0949 1.0964 1.0973 1.0967 1.0965 1.3949 1.3949 1.3948 1.0816 1.3948 1.086 1.3949 1.3949 1.0862 1.0872 1.5139 1.0957 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 20 7 7 8 17 17 20 5 5 5 10 10 11 5 5 5 9 9 24 1 1 1 8 8 13 7 7 7 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 2 9 9 36 2 2 15 14 14 17 14 14 18 6 6 15 16 16 19 17 17 18 3 3 4 3 3 3 22 22 44 21 21 21 46 46 47 1 2 3 5 5 5 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 38 14 21 8 23 23 20 43 43 10 11 12 11 12 12 9 24 25 24 25 25 8 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 9 36 37 36 37 37 15 16 16 17 39 39 18 40 40 15 19 19 19 41 41 18 42 42 4 6 6 22 44 45 44 45 45 46 47 48 47 48 48 107.7864 116.7019 116.0405 110.5772 110.0702 109.6778 128.6002 115.8347 115.5651 108.5862 108.5759 109.3758 110.0627 110.097 110.1063 112.0841 112.5459 112.7282 105.761 106.7999 106.4302 108.2024 108.569 107.2991 113.3299 109.9259 109.3238 111.2079 111.3155 111.3991 107.5141 107.4841 107.7238 111.7845 113.7287 110.0723 108.5827 106.6511 105.6085 113.613 111.7511 110.0851 108.4959 105.7542 106.7509 108.8458 112.8322 107.7441 108.888 109.2981 109.1805 120.0179 119.9858 119.9963 119.998 116.1514 123.8505 120.0097 122.3629 117.5989 120.0083 119.9898 120.0019 119.9909 120.0293 119.9783 120.0032 120.79 119.2068 123.5518 109.3012 127.147 109.0087 109.4387 109.4454 109.747 109.7444 109.442 110.9552 110.6033 110.6053 108.8414 108.8458 106.876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 14 14 14 13 13 21 21 20 20 20 8 8 8 23 23 23 7 7 7 23 23 23 20 20 43 43 17 17 43 43 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 5 5 5 24 24 24 25 25 25 1 1 1 8 8 8 26 26 26 2 2 16 16 2 2 15 15 14 14 39 39 14 14 40 40 6 6 15 15 16 16 41 41 3 3 3 44 44 44 45 45 45 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 9 9 9 13 13 13 14 14 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 8 13 26 9 36 37 15 16 4 6 22 44 45 10 11 12 10 11 12 9 24 25 9 24 25 15 19 15 19 3 4 3 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 13 26 1 13 26 1 13 26 2 36 37 2 36 37 2 36 37 17 39 17 39 18 40 18 40 6 19 6 19 19 41 19 41 18 42 18 42 17 42 17 42 46 47 48 46 47 48 46 47 48 65.1067 -58.2773 -176.3274 149.2965 28.3097 -92.2878 -150.0 29.9988 -0.0021 179.966 -179.9974 59.9674 -59.9612 -179.5603 -59.902 60.2714 59.101 178.7592 -61.0673 -179.8374 -60.7706 59.6231 -58.2669 60.8 -178.8063 -0.0169 179.998 179.9861 0.001 -179.9964 -0.0298 0.0007 179.9673 179.3761 59.514 -60.7436 60.6508 -59.2113 -179.4689 -60.9048 179.2331 58.9755 -48.2691 75.1355 -166.6005 70.4625 -166.1329 -47.8689 -167.9875 -44.5829 73.6811 -73.5055 49.6686 168.1118 167.2558 -69.5701 48.8731 45.7263 168.9004 -72.6564 -178.3671 -57.9102 64.7506 58.6452 179.1021 -58.2371 -54.447 66.01 -171.3293 58.8603 -177.7639 -58.5731 -61.3886 61.9872 -178.822 175.6179 -61.0063 58.1845 -179.9905 0.0936 0.0107 -179.9052 179.9954 1.9865 -0.0058 -178.0148 -179.9976 -0.0125 -0.0885 179.8967 0.0027 -179.5575 178.105 -1.4553 179.9945 -0.1078 0.0093 179.9071 -0.0044 -179.9038 179.556 -0.3433 -179.9996 59.1081 -59.1004 -60.1548 178.9529 60.7444 60.149 -60.7433 -178.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 288 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= 17020 NPrTT= 85618 LenC2= 14276 LenP2D= 43455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.08D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00301 0.00333 0.00376 0.00405 0.00575 0.00589 0.00665 0.00956 0.01167 0.01227 0.01704 0.01768 0.01784 0.01868 0.02049 0.02084 0.02150 0.02156 0.02157 0.02157 0.02158 0.02164 0.02165 0.02249 0.02344 0.04342 0.04530 0.04844 0.05002 0.05370 0.05414 0.05460 0.05493 0.05527 0.05559 0.05583 0.05612 0.05659 0.05662 0.05706 0.05798 0.05825 0.06060 0.06207 0.06819 0.07451 0.09075 0.11019 0.11156 0.12416 0.12610 0.13541 0.13578 0.14607 0.15191 0.15403 0.15769 0.15958 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16047 0.16052 0.16125 0.16153 0.16262 0.16489 0.16894 0.20251 0.21235 0.21741 0.22003 0.22833 0.22958 0.23584 0.23629 0.24132 0.24957 0.25008 0.25090 0.25929 0.28415 0.29230 0.29279 0.29719 0.30282 0.30896 0.31954 0.32937 0.33877 0.33972 0.33995 0.34029 0.34055 0.34074 0.34079 0.34107 0.34128 0.34145 0.34164 0.34173 0.34227 0.34243 0.34257 0.34304 0.34361 0.34474 0.34783 0.35125 0.35216 0.35269 0.35485 0.36454 0.38032 0.40486 0.41279 0.41648 0.42856 0.42959 0.44407 0.44841 0.46217 0.46490 0.46522 0.46682 0.48187 0.49686 0.50087 0.52589 0.52854 0.91501 RFO step: Lambda=-2.23987201D-08. 1 2 0.00088726 0.00000044 0.00000027 0.00000001 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 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 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 2.77674 1.87734 2.79612 2.65103 2.66313 2.81632 2.37381 2.83711 2.79692 1.94775 2.68572 2.61854 1.93146 2.92553 2.92778 2.94438 2.92883 2.10199 2.08646 2.89820 2.09006 2.08733 2.08723 2.09388 2.08682 2.08795 2.08872 2.08880 2.09185 2.09027 2.09108 2.09234 2.67320 2.67645 2.66967 2.06244 2.67185 2.06480 2.69105 2.65756 2.07012 2.07196 2.88240 2.08828 2.08858 2.08856 2.08530 2.08526 1.86535 2.07001 2.00894 2.07430 1.92036 1.93511 2.23234 2.04638 2.00447 1.85334 1.90742 1.96234 1.90628 1.91302 1.91980 1.91965 1.99499 1.90591 1.87498 1.89096 1.87433 1.93919 1.93250 1.82990 1.95392 1.90903 1.89457 1.93396 1.92423 1.93771 1.89654 1.88001 1.88995 1.92094 1.95597 1.92512 1.88472 1.89864 1.87681 1.93808 1.93334 1.93758 1.88613 1.88073 1.88589 1.83431 1.92969 1.90760 1.91213 1.93703 1.94041 2.00099 2.16124 2.12095 2.07857 2.09509 2.10953 2.06555 2.12110 2.09653 2.13874 2.04578 2.09867 2.11750 2.08189 2.08380 2.08514 2.09817 2.09988 2.16906 1.87995 2.23418 1.86207 1.89416 1.89302 1.96294 1.96185 1.88762 1.91440 1.93709 1.93655 1.89064 1.89083 1.89308 1.36157 -0.82119 -2.86121 3.13381 1.07200 -1.06942 3.12516 -0.01855 -0.00802 3.13385 3.11734 0.99822 -1.04865 3.03264 -1.19634 0.94066 0.77542 2.82962 -1.31656 2.72176 -1.45082 0.64884 -1.31095 0.79965 2.89931 -0.00150 3.13965 3.14105 -0.00098 3.14033 -0.00097 -0.00220 3.13968 3.11646 1.01617 -1.07831 1.06151 -1.03879 -3.13326 -1.04291 3.13998 1.04551 -0.97710 1.12052 -3.07220 1.04354 3.14116 -1.05156 -3.13938 -1.04176 1.04871 -1.05602 1.03991 3.13522 -3.11302 -1.01709 1.07822 1.07397 -3.11327 -1.01797 2.94436 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0.00008 0.00013 -0.00005 0.00003 0.00002 0.00016 -0.00001 0.00009 -0.00005 -0.00011 -0.00008 0.00022 -0.00007 0.00003 -0.00010 -0.00006 -0.00003 -0.00015 0.00003 0.00006 0.00006 0.00005 -0.00004 -0.00009 0.00001 0.00003 -0.00002 0.00004 0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00003 0.00003 0.00010 0.00002 -0.00010 0.00001 -0.00003 0.00001 0.00004 -0.00006 -0.00006 0.00002 0.00003 0.00002 -0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00002 0.00000 0.00009 -0.00008 -0.00004 0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00008 0.00007 -0.00001 0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00054 0.00055 0.00055 -0.00014 -0.00017 -0.00012 -0.00006 -0.00001 0.00033 0.00040 -0.00111 -0.00117 -0.00118 -0.00039 -0.00036 -0.00040 -0.00061 -0.00058 -0.00063 -0.00083 -0.00084 -0.00090 -0.00063 -0.00064 -0.00070 0.00019 0.00009 0.00059 0.00049 0.00044 0.00051 0.00005 0.00012 -0.00049 -0.00041 -0.00048 -0.00054 -0.00046 -0.00053 -0.00035 -0.00027 -0.00034 -0.00049 -0.00055 -0.00053 -0.00033 -0.00038 -0.00037 -0.00054 -0.00060 -0.00058 0.00000 0.00009 0.00004 -0.00018 -0.00009 -0.00014 -0.00001 0.00008 0.00004 0.00019 0.00015 0.00018 0.00020 0.00017 0.00019 0.00031 0.00028 0.00030 -0.00035 -0.00038 -0.00032 -0.00022 -0.00025 -0.00018 -0.00029 -0.00032 -0.00025 0.00009 0.00015 0.00005 0.00010 -0.00005 -0.00007 0.00000 -0.00001 -0.00017 -0.00007 -0.00023 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00014 0.00016 0.00005 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00018 -0.00018 -0.00015 -0.00019 -0.00019 -0.00016 -0.00006 -0.00006 -0.00003 2.77677 1.87734 2.79624 2.65104 2.66317 2.81646 2.37378 2.83702 2.79689 1.94771 2.68569 2.61855 1.93145 2.92555 2.92782 2.94441 2.92878 2.10197 2.08648 2.89813 2.09006 2.08732 2.08723 2.09386 2.08682 2.08796 2.08873 2.08880 2.09184 2.09027 2.09106 2.09234 2.67321 2.67642 2.66963 2.06244 2.67186 2.06479 2.69105 2.65752 2.07012 2.07195 2.88238 2.08826 2.08856 2.08856 2.08530 2.08525 1.86540 2.06995 2.00888 2.07425 1.92044 1.93524 2.23229 2.04641 2.00448 1.85350 1.90741 1.96243 1.90624 1.91291 1.91972 1.91987 1.99492 1.90594 1.87488 1.89090 1.87431 1.93904 1.93253 1.82996 1.95398 1.90907 1.89454 1.93387 1.92424 1.93774 1.89652 1.88005 1.88999 1.92093 1.95593 1.92514 1.88471 1.89867 1.87684 1.93817 1.93336 1.93747 1.88614 1.88070 1.88590 1.83435 1.92963 1.90754 1.91216 1.93706 1.94043 2.00096 2.16130 2.12092 2.07860 2.09504 2.10954 2.06555 2.12119 2.09645 2.13870 2.04582 2.09867 2.11752 2.08186 2.08381 2.08512 2.09820 2.09987 2.16907 1.87996 2.23416 1.86204 1.89413 1.89294 1.96301 1.96185 1.88768 1.91444 1.93706 1.93654 1.89064 1.89085 1.89308 1.36211 -0.82064 -2.86066 3.13366 1.07184 -1.06954 3.12511 -0.01855 -0.00768 3.13425 3.11623 0.99706 -1.04983 3.03226 -1.19670 0.94026 0.77480 2.82904 -1.31719 2.72093 -1.45166 0.64794 -1.31159 0.79901 2.89861 -0.00131 3.13974 -3.14155 -0.00050 3.14077 -0.00046 -0.00215 3.13981 3.11597 1.01576 -1.07879 1.06097 -1.03925 -3.13380 -1.04326 3.13971 1.04516 -0.97759 1.11997 -3.07273 1.04321 3.14078 -1.05192 -3.13992 -1.04236 1.04813 -1.05602 1.04000 3.13526 -3.11320 -1.01718 1.07808 1.07397 -3.11319 -1.01793 2.94455 -1.16799 0.93266 0.76333 2.93398 -1.24856 -1.25643 0.91421 3.01486 0.96814 3.04174 -1.09199 -1.20612 0.86747 3.01693 2.96797 -1.24163 0.90783 3.13885 -0.00348 -0.00073 3.14013 -3.13883 0.00097 0.00056 3.14036 3.14157 0.00053 0.00072 -3.14032 -0.00020 3.14141 -3.14002 0.00159 -3.14125 -0.00021 -0.00019 3.14085 0.00002 -3.14102 -3.14159 0.00055 3.13893 1.05039 -1.05579 -1.06943 3.12521 1.01904 1.06622 -1.02232 -3.12850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005046 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.392632e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 21 22 22 22 9 38 13 14 20 21 20 7 8 23 17 20 43 10 11 12 9 24 25 13 26 27 28 29 30 31 32 33 34 35 36 37 15 16 17 39 18 40 19 19 41 42 22 44 45 46 47 48 1.4694 0.9934 1.4796 1.4029 1.4093 1.4903 1.2562 1.5013 1.4801 1.0307 1.4212 1.3857 1.0221 1.5481 1.5493 1.5581 1.5499 1.1123 1.1041 1.5337 1.106 1.1046 1.1045 1.108 1.1043 1.1049 1.1053 1.1053 1.107 1.1061 1.1066 1.1072 1.4146 1.4163 1.4127 1.0914 1.4139 1.0926 1.424 1.4063 1.0955 1.0964 1.5253 1.1051 1.1052 1.1052 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 20 7 7 8 17 17 20 5 5 5 10 10 11 5 5 5 9 9 24 1 1 1 8 8 13 7 7 7 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 2 9 9 36 2 2 15 14 14 17 14 14 18 6 6 15 16 16 19 17 17 18 3 3 4 3 3 3 22 22 44 21 21 21 46 46 47 1 2 3 5 5 5 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 22 22 22 38 14 21 8 23 23 20 43 43 10 11 12 11 12 12 9 24 25 24 25 25 8 13 26 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 9 36 37 36 37 37 15 16 16 17 39 39 18 40 40 15 19 19 19 41 41 18 42 42 4 6 6 22 44 45 44 45 45 46 47 48 47 48 48 106.8764 118.6026 115.1038 118.8486 110.0285 110.8735 127.9038 117.2488 114.8474 106.1886 109.2869 112.434 109.2219 109.6079 109.9965 109.988 114.3044 109.2009 107.4283 108.3438 107.3913 111.1073 110.724 104.8457 111.9515 109.3791 108.5511 110.8079 110.2504 111.0229 108.6638 107.7169 108.2862 110.0618 112.0687 110.3014 107.9868 108.7842 107.5335 111.0436 110.7722 111.015 108.0675 107.7577 108.0538 105.0979 110.5629 109.2974 109.5572 110.9836 111.1774 114.6482 123.8301 121.5216 119.093 120.0398 120.8671 118.3472 121.5302 120.1225 122.5405 117.2148 120.2447 121.3236 119.2833 119.3931 119.4698 120.2161 120.314 124.278 107.7129 128.0091 106.689 108.5273 108.4622 112.4682 112.4059 108.1528 109.6873 110.9872 110.9563 108.326 108.3366 108.4657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 14 14 14 13 13 21 21 20 20 20 8 8 8 23 23 23 7 7 7 23 23 23 20 20 43 43 17 17 43 43 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 5 5 5 24 24 24 25 25 25 1 1 1 8 8 8 26 26 26 2 2 16 16 2 2 15 15 14 14 39 39 14 14 40 40 6 6 15 15 16 16 41 41 3 3 3 44 44 44 45 45 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 9 9 9 13 13 13 14 14 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 8 13 26 9 36 37 15 16 4 6 22 44 45 10 11 12 10 11 12 9 24 25 9 24 25 15 19 15 19 3 4 3 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 13 26 1 13 26 1 13 26 2 36 37 2 36 37 2 36 37 17 39 17 39 18 40 18 40 6 19 6 19 19 41 19 41 18 42 18 42 17 42 17 42 46 47 48 46 47 48 46 47 78.0121 -47.0507 -163.9353 179.5539 61.4213 -61.2732 179.0587 -1.0626 -0.4594 179.5566 178.6105 57.1939 -60.0833 173.7576 -68.5453 53.8961 44.4281 162.1252 -75.4335 155.9455 -83.126 37.1759 -75.1122 45.8164 166.1183 -0.086 179.889 -180.0312 -0.0563 179.9275 -0.0558 -0.1262 179.8905 178.5601 58.2222 -61.7825 60.8199 -59.5181 -179.5228 -59.7543 179.9077 59.9031 -55.9839 64.2009 -176.0243 59.7905 179.9753 -60.2498 -179.8733 -59.6884 60.0864 -60.5057 59.5827 179.6349 -178.3631 -58.2748 61.7775 61.5342 -178.3775 -58.3252 168.6995 -66.9298 53.4274 43.7242 168.0949 -71.5478 -72.0061 52.3646 172.7218 55.4907 174.3005 -62.5482 -69.0933 49.7164 172.8678 170.0683 -71.122 52.0294 179.8375 -0.208 -0.0443 179.9102 -179.8385 0.0593 0.0321 179.9299 180.0086 0.0344 0.0545 -179.9197 -0.0102 179.9903 -179.9095 0.091 -179.9889 -0.0216 -0.0134 179.9539 0.0012 -179.9661 -179.9993 0.0334 179.8577 60.1928 -60.4837 -61.2629 179.0722 58.3958 61.0934 -58.5715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780561 0.000000 8.831856 6.573561 0.000000 6.696714 4.741725 2.286934 0.000000 3.699608 3.524487 8.032696 6.283886 0.000000 7.381969 4.810418 2.252991 2.345313 6.600103 0.000000 4.798862 4.599378 7.891232 6.242642 1.466535 6.791122 0.000000 2.399298 2.949934 8.044801 6.037166 1.453149 6.688726 2.400082 0.000000 1.430522 2.401075 8.560839 6.565944 2.475151 6.954031 3.776586 1.530492 0.000000 6.103325 5.554453 8.252007 6.944397 2.435405 7.122789 1.532310 3.740510 4.909691 0.000000 5.007889 4.385434 6.569809 4.901391 2.435308 5.748204 1.532384 2.838500 4.243169 2.511412 0.000000 5.047778 5.604347 9.073786 7.297832 2.448188 8.139178 1.533266 2.858549 4.261711 2.512661 2.512865 0.000000 2.401936 1.424242 7.835369 6.049366 2.993968 5.984677 4.351994 2.554435 1.526984 5.220002 4.623613 5.244314 0.000000 4.147696 1.369252 5.677995 4.193366 4.121223 3.690870 5.038288 3.944149 3.611012 5.711715 4.662364 6.280781 2.378215 0.000000 5.020160 2.394068 4.292526 2.866492 4.703955 2.416369 5.270200 4.564473 4.601323 5.912234 4.504580 6.552052 3.614902 1.394890 0.000000 4.965458 2.393659 6.378107 5.269220 4.721350 4.184870 5.753709 4.802367 4.256564 6.156253 5.616016 7.068218 2.782157 1.394866 2.415955 0.000000 6.375836 3.666352 3.613065 3.005066 5.707620 1.395270 6.155289 5.798156 5.863681 6.524021 5.352392 7.544734 4.750006 2.415914 1.394796 2.789600 0.000000 6.332888 3.666162 5.942245 5.346001 5.721950 3.690829 6.574008 5.987241 5.597237 6.745913 6.316385 7.997068 4.151583 2.416025 2.789829 1.394783 2.416051 0.000000 6.935634 4.158928 4.636362 4.383079 6.154916 2.416212 6.753359 6.412833 6.281801 6.916508 6.200793 8.211806 4.964533 2.789677 2.415950 2.415822 1.394875 1.394896 0.000000 7.479956 5.207897 1.369455 1.224916 6.816004 1.392736 6.809253 6.758486 7.209459 7.291997 5.545350 8.010439 6.481291 4.358264 2.964151 5.169779 2.512211 4.924734 3.747545 0.000000 9.366135 7.391329 1.432323 2.688455 8.668548 3.579368 8.367625 8.575900 9.221298 8.823926 6.925907 9.386005 8.683615 6.682104 5.290933 7.546147 4.861390 7.251572 5.993999 2.376802 0.000000 10.870041 8.825234 2.399135 4.178513 10.040516 4.639767 9.673983 10.030299 10.691750 9.999797 8.239885 10.704269 10.105419 8.028207 6.634058 8.775828 6.011229 8.315127 6.978489 3.669965 1.513866 0.000000 3.978480 4.134231 8.978953 7.272099 1.019738 7.455197 2.053534 2.037024 2.669628 2.628791 3.334749 2.659973 3.276867 4.769262 5.519171 5.156667 6.482455 6.176712 6.772503 7.761268 9.657490 11.015449 0.000000 2.577231 3.908184 8.860431 6.782763 2.128808 7.652159 2.693904 1.095288 2.110150 4.104461 3.261822 2.513368 3.457012 4.991527 5.567946 5.869661 6.828311 7.076496 7.494174 7.602859 9.268029 10.728364 2.431119 0.000000 2.559243 2.636935 7.150632 5.059405 2.130372 5.953149 2.687267 1.094477 2.123344 4.096637 2.483855 3.264936 2.807010 3.567543 3.914154 4.671058 5.196637 5.788232 6.007998 5.872520 7.602261 9.076284 2.967303 1.753760 0.000000 2.044515 3.344795 9.572467 7.623880 2.774061 7.897921 4.117458 2.164942 1.096001 5.093655 4.902977 4.417267 2.154181 4.463969 5.556890 4.866072 6.751399 6.195231 7.023686 8.226635 10.264902 11.723354 2.544417 2.424057 3.037105 0.000000 6.965908 6.439625 8.389502 7.207729 3.399866 7.519537 2.182778 4.568799 5.860198 1.096080 2.774672 2.777925 6.225627 6.548802 6.570433 7.060440 7.100683 7.556352 7.575105 7.557060 8.837564 9.930503 3.643305 4.807989 4.793896 6.082621 0.000000 6.303124 5.267583 7.624209 6.509707 2.699397 6.375022 2.184394 4.053868 5.048121 1.096437 2.764899 3.478262 5.028965 5.175766 5.327443 5.479049 5.762641 5.903046 6.036478 6.692852 8.328618 9.457318 2.987305 4.656983 4.305951 5.313805 1.768304 0.000000 6.328814 6.030420 9.259535 7.936692 2.710414 8.003650 2.185441 4.066534 5.062633 1.096440 3.477738 2.765493 5.444867 6.269329 6.660539 6.560548 7.291023 7.199742 7.542849 8.267734 9.881541 11.060471 2.467902 4.319961 4.661155 5.008417 1.767966 1.770963 0.000000 5.041609 3.807599 5.701215 4.126504 2.622316 4.707787 2.190529 3.073596 4.226207 2.864419 1.096728 3.473068 4.234764 3.815310 3.536692 4.740008 4.286267 5.322772 5.126700 4.633765 6.220555 7.537810 3.581666 3.787842 2.595363 4.988143 3.265466 2.681857 3.853444 0.000000 4.559514 4.293901 6.617639 4.713171 2.859577 5.944142 2.213127 2.689845 4.096120 3.481657 1.095076 2.696783 4.662459 4.777745 4.584932 5.908226 5.594419 6.721868 6.586164 5.561237 6.825452 8.205635 3.780439 2.924684 2.063103 4.854593 3.721590 3.827089 4.350838 1.779735 0.000000 6.070938 5.412583 6.599268 5.162063 3.380695 6.077716 2.169531 3.893572 5.329084 2.659196 1.097424 2.869872 5.699125 5.560741 5.222994 6.482573 5.894174 7.034600 6.770747 5.753046 6.825313 8.030512 4.174951 4.189279 3.538100 5.947774 2.469129 2.952557 3.696425 1.759803 1.746491 0.000000 4.585978 5.480770 9.031729 7.098652 2.859343 8.203092 2.212347 2.696144 4.098274 3.483524 2.702703 1.094864 5.242579 6.306070 6.538399 7.245369 7.646190 8.258870 8.437555 7.945322 9.237466 10.603137 3.211407 2.079168 2.919865 4.364673 3.730440 4.351198 3.825286 3.692597 2.423470 3.144454 0.000000 5.124136 5.962606 9.995403 8.208317 2.648298 8.906027 2.190684 3.117017 4.270773 2.857699 3.473735 1.096450 5.345383 6.716319 7.177935 7.364263 8.189060 8.352834 8.728297 8.887922 10.380238 11.710221 2.427976 2.644114 3.812912 4.147353 3.258755 3.846989 2.673151 4.322591 3.693905 3.894419 1.778368 0.000000 6.103054 6.541988 9.326441 7.682926 3.392676 8.590141 2.170370 3.906505 5.343990 2.668159 2.861285 1.097291 6.268004 7.112512 7.238649 7.906754 8.132571 8.732533 8.835548 8.375326 9.541583 10.780745 3.601402 3.564830 4.177991 5.509271 2.480110 3.703994 2.964551 3.890711 3.119829 2.788639 1.747900 1.760613 0.000000 3.345400 2.107927 7.884014 6.288907 2.672712 5.942527 4.037363 2.805825 2.149096 4.610822 4.486416 5.097085 1.096685 2.533265 3.746901 2.570396 4.674399 3.797057 4.694574 6.576318 8.821346 10.185264 2.824879 3.773607 3.216253 2.478825 5.661551 4.295652 4.755212 4.037476 4.780019 5.499884 5.323370 5.142058 6.064966 0.000000 2.635330 2.045150 8.505402 6.771747 3.996730 6.574224 5.399195 3.490202 2.154214 6.227530 5.715744 6.209373 1.096489 2.885010 4.223991 2.970333 5.278151 4.340491 5.325218 7.155611 9.398664 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10.896711 12.225682 3.856059 4.138401 3.984437 6.004463 2.602073 3.821429 3.170696 3.807024 3.143666 2.577207 1.786363 1.791029 0.000000 3.421087 2.136340 8.452290 6.758610 2.644533 6.473629 3.662796 2.717147 2.170887 4.339079 3.567189 4.963315 1.106551 2.796536 4.109088 2.882061 5.145636 4.237240 5.201898 7.087069 9.416851 10.785179 3.218723 3.774915 2.911453 2.562911 5.247695 3.879009 4.846030 2.979413 3.605714 4.614760 5.006075 5.432119 5.779223 0.000000 2.765978 2.120869 8.413212 6.716925 3.996452 6.439891 5.248276 3.518811 2.189572 6.020717 5.234055 6.348187 1.107217 2.776291 4.078200 2.878586 5.116648 4.229206 5.182151 7.048066 9.372633 10.748191 4.378555 4.329497 3.775366 2.458048 6.988302 5.604220 6.369999 4.738284 5.038264 6.308745 6.193290 6.701068 7.271530 1.826363 0.000000 0.993446 2.260286 7.725695 5.555091 4.144160 6.333959 5.240269 2.790494 1.998401 6.529907 5.303096 5.672808 2.528917 3.499068 4.041832 4.578206 5.410603 5.815287 6.174181 6.353124 8.267672 9.766737 4.644103 3.015903 2.726404 2.857694 7.401460 6.597391 6.824792 5.372766 4.648476 6.325048 5.050540 6.015952 6.630779 3.537117 2.888177 0.000000 4.615786 2.567339 4.169324 2.242779 5.796792 2.749579 6.188048 4.910543 4.733083 7.482791 5.260069 6.784422 4.045179 2.176686 1.091395 3.453888 2.183808 3.918820 3.454236 2.761085 4.952239 6.386456 6.719735 5.564270 4.043960 5.789212 8.007990 7.401439 8.244944 5.125283 4.354901 5.940804 6.150525 7.619227 7.323094 4.544060 4.507866 3.710750 0.000000 4.898618 2.778602 7.568469 6.412394 4.978966 5.354458 5.763872 4.928351 4.122753 6.314703 5.198828 7.112847 2.594791 2.195080 3.464925 1.092645 3.934719 2.177963 3.444005 6.337029 8.783780 9.987164 5.574392 5.968355 4.825023 4.535163 7.069747 5.635968 6.958801 4.337499 5.121188 6.071688 7.092162 7.712125 7.794435 2.379400 2.398723 4.707467 4.362032 0.000000 7.106493 4.648253 6.802150 6.457042 7.205737 4.592810 7.701361 7.170766 6.500449 8.187126 6.770669 9.037789 4.973546 3.424099 3.922941 2.171236 3.436320 1.095460 2.165635 5.899796 8.222485 9.136535 7.898243 8.223149 6.829647 7.011126 8.736433 7.443256 8.985224 5.837757 6.634858 7.396780 8.990445 9.787001 9.538957 4.763302 4.763620 6.701378 5.014279 2.498069 0.000000 7.923883 5.313882 4.603571 4.937729 8.376535 2.644794 8.670653 8.077818 7.607941 9.426759 7.472300 9.765222 6.224725 3.914261 3.452819 3.450051 2.191257 2.176336 1.096432 4.028445 6.084770 6.809189 9.237850 9.040137 7.432451 8.377342 9.837520 8.879182 10.338279 6.754007 7.043892 7.945010 9.504727 10.661169 10.147672 6.231551 6.212063 7.244536 4.362364 4.345756 2.497392 0.000000 8.156616 5.733361 2.281972 3.221335 8.946593 1.022083 9.113201 8.385902 8.121262 10.130865 7.833940 9.901946 7.008414 4.533331 3.380237 4.789134 2.096353 3.967233 2.565505 2.038376 3.770966 4.495429 9.900076 9.185507 7.531160 9.070496 10.463828 9.814340 11.066391 7.403833 7.136690 8.214244 9.423655 10.862976 10.212369 7.215862 7.184124 7.293486 3.758576 5.860156 4.656982 2.333712 0.000000 9.072239 7.388945 2.118703 2.683626 9.991474 3.951905 9.875076 9.153890 9.369866 11.183991 8.673829 10.022867 8.862094 6.841151 5.453259 7.792993 5.138671 7.552093 6.337604 2.688501 1.105069 2.199106 10.980148 9.566479 8.097806 10.468582 11.345429 11.285057 12.065851 8.787496 7.693330 8.831606 9.241562 10.988807 10.148604 9.235429 9.362387 8.107634 4.857258 8.846862 8.478334 6.472838 4.240245 0.000000 8.897219 7.425199 2.117982 2.727649 10.456135 3.958775 10.587320 9.460452 9.412046 11.948730 9.501203 10.804239 8.892835 6.867732 5.480135 7.810577 5.151616 7.559563 6.340866 2.708887 1.105227 2.198457 11.397768 9.841819 8.488785 10.476393 12.256326 11.994406 12.767068 9.541821 8.488709 9.838765 9.972030 11.696736 11.091339 9.435462 9.211698 7.904371 4.894243 8.865657 8.480818 6.466187 4.233135 1.789898 0.000000 11.314448 9.675112 3.391217 4.895164 12.493734 5.646974 12.412641 11.620055 11.721459 13.705918 11.190394 12.565877 11.152215 9.007458 7.592870 9.824062 7.017787 9.362676 8.022774 4.581236 2.164229 1.105216 13.477129 12.017899 10.585330 12.805852 13.856175 13.767849 14.599360 11.250315 10.226323 11.325704 11.770432 13.525941 12.675637 11.570115 11.529867 10.327488 7.107800 10.909097 10.175666 7.884110 5.558770 2.546776 2.544860 0.000000 11.042660 9.219349 2.674459 4.696854 12.358764 4.770429 12.410573 11.516774 11.415757 13.645112 11.161113 12.774616 10.661216 8.366291 6.982396 8.996215 6.172583 8.360378 6.982176 4.014761 2.179434 1.103496 13.335250 12.030767 10.535495 12.460856 13.875896 13.568510 14.554637 11.051218 10.248322 11.394502 12.043389 13.738359 12.973623 11.078561 10.897183 10.057999 6.711419 10.084549 9.074426 6.693162 4.460212 3.114039 2.547887 1.790571 0.000000 11.184974 9.191405 2.676411 4.671987 11.969032 4.766638 11.809476 11.267004 11.381984 12.981509 10.466531 12.121211 10.636901 8.346046 6.962794 8.982869 6.163681 8.355849 6.981490 4.002272 2.179026 1.103471 12.980955 11.807056 10.223705 12.455339 13.078993 12.946757 13.944372 10.407923 9.600461 10.537709 11.446006 13.141138 12.177640 10.910092 11.026357 10.219300 6.685550 10.069952 9.074508 6.702125 4.469289 2.547175 3.113363 1.790671 1.790731 0.000000 0.3844560 0.1017805 0.0952305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 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= 17020 NPrTT= 85618 LenC2= 13577 LenP2D= 41141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.23D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 255 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.81176736197 -1033.84467388944 -0.032906527469 -1034.19844913015 -0.353775240703 -1034.09728108329 0.101168046855 -1034.32450272544 -0.227221642149 -1034.34755426054 -0.023051535098 -1034.34864398220 -0.001089721657 -1034.34882863788 -0.000184655688 -1034.34883819546 -0.000009557580 -1034.34896579169 -0.000127596225 -1034.34896514233 0.000000649355 -1034.34896644804 -0.000001305704 -1034.34896650188 -0.000000053845 -1034.34896654676 -0.000000044878 -1034.34896655114 -0.000000004378 -1034.34896655132 -0.000000000183 -1034.34896655136 -0.000000000040 -1034.34896655 17 1.030816538939e+03 -6.131993908442e+03 2.208438752666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43503738e-01 3.76891997e-01 -1.28919745e+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 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 1 1 0.022876939 -0.005588502 0.022434245 -0.008982819 0.023354939 0.020812694 -0.016843484 -0.015307256 -0.024475517 0.028280680 0.018439260 0.033606971 -0.013120283 -0.011175349 0.000067592 -0.020445388 0.006661765 -0.004970147 -0.002849954 0.006749363 -0.004557028 0.007487510 -0.017505319 0.008811375 -0.012401615 0.001291578 -0.008816064 -0.002090214 0.000548523 -0.003352086 -0.009857675 0.009485016 -0.003896585 0.003158149 0.020106280 -0.002321371 0.027720097 -0.009058690 -0.008567274 -0.007815796 -0.008731674 -0.012868923 0.016380018 0.005856591 0.017405134 0.007710932 -0.018124032 -0.011318960 0.004159638 0.009481333 0.013678731 -0.002241782 -0.000452994 -0.001511737 -0.009197268 -0.009628434 -0.015082946 -0.000084050 -0.025309976 -0.024805517 -0.010513951 0.019786686 0.013687870 -0.002867490 -0.006112080 -0.007654990 0.009191805 -0.003005429 -0.006150153 0.007031390 0.005143439 0.008375197 -0.006861842 0.001324170 -0.004224582 0.005858393 -0.004527102 0.000184767 -0.000484396 0.005963001 -0.000457123 -0.003584301 -0.004583486 -0.000388347 0.006906653 -0.001989461 -0.002417235 -0.001295973 -0.005540959 -0.001250108 0.001014599 -0.001119579 0.005466779 -0.000707527 0.005818313 -0.002914821 -0.000551759 -0.002053939 0.005413157 0.006161602 -0.003194647 -0.001823200 0.000051813 0.006689379 -0.002134419 -0.003795943 0.002116396 -0.006250868 0.006088891 -0.007068638 0.001288732 -0.016010096 0.000871679 0.005909163 -0.006216732 0.006439859 0.002370216 0.005696978 -0.001086914 0.001619664 0.000272217 -0.004283218 -0.003859630 -0.006035470 -0.000135345 -0.003640365 -0.005343866 0.001477222 -0.001665298 0.006446505 0.004075850 0.002608575 0.004016820 -0.000289249 0.006993260 -0.001229358 0.004781808 0.004047269 -0.004731078 -0.004170194 0.002228476 -0.000351521 0.003580017 -0.005634569 0.033606971 0.010029562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.37963904979 -1034.37965012433 -0.000011074540 -1034.37965009674 0.000000027594 -1034.37965014744 -0.000000050703 -1034.37965015303 -0.000000005586 -1034.37965015489 -0.000000001866 -1034.37965015494 -0.000000000050 -1034.37965015499 -0.000000000043 -1034.37965015 8 1.029310535155e+03 -5.990466128852e+03 2.138671968253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801437 -18.792616 -18.752463 -18.746403 -14.048080 -13.975039 -10.050695 -9.966813 -9.960764 -9.957153 -9.947274 -9.947076 -9.936010 -9.912875 -9.909617 -9.906907 -9.903764 -9.897795 -9.897092 -9.880971 -9.877398 -9.874272 -1.010416 -0.968872 -0.929530 -0.915405 -0.874632 -0.818998 -0.774368 -0.716168 -0.707774 -0.692373 -0.677220 -0.659390 -0.619018 -0.611203 -0.605158 -0.600167 -0.563859 -0.556415 -0.532639 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13235 0.85947 0.94574 0.91394 1.05305 1.33458 1.04896 0.26953 0.53353 0.35814 1.13229 0.85941 0.93739 0.91527 0.97581 1.24198 1.22041 0.17627 0.43195 0.42833 1.13238 0.85933 0.94826 0.89528 1.03518 1.18624 1.19808 0.24772 0.39553 0.41551 1.13252 0.85919 0.97362 0.85554 1.19301 1.11443 1.07719 0.36964 0.36934 0.32702 1.15937 0.83100 0.82744 0.79299 0.96713 1.07250 0.99994 0.14855 0.34995 0.19670 1.15907 0.83119 0.82013 0.73823 0.98957 1.08039 1.06854 0.17720 0.31000 0.29496 1.17448 0.81409 0.73846 0.44559 0.87756 0.79945 0.83659 0.04696 -0.00126 -0.00081 1.17431 0.81421 0.73013 0.64553 0.91453 0.88263 0.84062 0.20563 0.11287 0.10626 1.17447 0.81392 0.74239 0.57211 0.91112 0.90257 0.72364 0.15845 0.09180 0.04594 1.17427 0.81424 0.72556 0.70225 0.88953 0.92489 0.88821 0.18138 0.24641 0.17972 1.17426 0.81427 0.72644 0.68526 0.87106 0.92321 0.90966 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-0.000004069 -0.000002738 0.000002828 0.000005270 -0.000003257 0.000001827 0.000003289 -0.000005091 -0.000006299 0.000004262 0.000003502 0.000003420 -0.000002695 -0.000006390 -0.000002622 -0.000003728 0.000002683 -0.000001816 0.000000949 0.000004764 0.000000120 -0.000001314 -0.000000383 -0.000003897 0.000005495 0.000002082 -0.000005459 -0.000004788 -0.000003306 -0.000004063 -0.000007405 -0.000002088 -0.000000869 -0.000002714 0.000002569 0.000000839 -0.000002698 0.000002163 -0.000000764 -0.000000106 284.1821999999998 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000054977 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16357.inp" -scrdir="/scratch/" chk=000054977-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 000054977 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 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000178 0.000043 0.082224 0.024888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.437014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.1039685042 272 632 272 84 84 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 0 284.1821999999998 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766558 0.000000 8.686708 6.658190 0.000000 6.526371 4.799462 2.357554 0.000000 3.772940 3.762652 9.738261 7.766671 0.000000 7.215718 4.856616 2.257074 2.375237 8.100459 0.000000 5.036850 4.608332 9.800261 7.929969 1.501335 8.304321 0.000000 2.490266 2.980567 8.970201 6.841810 1.480068 7.461478 2.566885 0.000000 1.469390 2.392405 8.901866 6.838455 2.482118 7.225152 3.850292 1.549867 0.000000 6.210758 5.753350 11.009137 9.273238 2.438586 9.401548 1.548124 3.837966 4.884551 0.000000 5.372898 4.145017 8.547887 6.861838 2.488165 7.080510 1.549316 3.141642 4.258375 2.525153 0.000000 5.478968 5.512960 10.265060 8.277370 2.543045 9.038021 1.558100 3.074231 4.589043 2.538365 2.545396 0.000000 2.471060 1.479642 8.098493 6.278959 3.052808 6.198746 4.225764 2.555646 1.533661 5.128299 4.175692 5.301931 0.000000 4.089417 1.402864 5.788634 4.310776 4.822614 3.759487 5.465352 4.271054 3.723307 6.481500 4.677107 6.489170 2.478872 0.000000 4.844444 2.371570 4.394038 2.948015 5.779847 2.485084 6.218743 5.085792 4.747032 7.363056 5.234485 7.042714 3.738568 1.414595 0.000000 4.984458 2.487230 6.477283 5.396271 5.317495 4.262120 5.972537 5.081425 4.397255 6.704800 5.190898 7.213081 2.902401 1.416314 2.470217 0.000000 6.205323 3.676320 3.646031 3.035168 6.981311 1.421222 7.309471 6.421806 6.068561 8.337896 6.169373 8.199132 4.914045 2.437267 1.412726 2.842111 0.000000 6.311636 3.746439 5.971669 5.421114 6.605443 3.720403 7.101344 6.416071 5.799225 7.767129 6.130238 8.342824 4.314904 2.430357 2.827484 1.413881 2.444604 0.000000 6.840702 4.217720 4.641273 4.433619 7.344254 2.428767 7.706989 6.999489 6.516361 8.523580 6.575000 8.794875 5.150553 2.817831 2.459741 2.458490 1.424040 1.406318 0.000000 7.303612 5.255924 1.409269 1.256167 8.381583 1.385670 8.524256 7.589506 7.492915 9.758216 7.336372 9.032365 6.704644 4.444444 3.033962 5.258561 2.521833 4.957080 3.757219 0.000000 9.251053 7.518560 1.490330 2.766655 10.431461 3.632269 10.437043 9.560929 9.604913 11.733681 9.238665 10.697517 8.993815 6.848398 5.434167 7.705816 4.939973 7.341550 6.056899 2.447294 0.000000 10.750404 8.939047 2.419350 4.258539 11.863402 4.664887 11.813661 11.042885 11.082129 13.062426 10.551522 12.088474 10.404281 8.167231 6.758428 8.896291 6.064388 8.357625 6.996817 3.724669 1.525303 0.000000 4.073678 4.545621 10.721960 8.721391 1.030706 9.056395 2.091964 2.083280 2.824659 2.513453 3.371953 2.882302 3.601640 5.651899 6.688879 6.050175 7.900064 7.370982 8.203329 9.353020 11.410536 12.854560 0.000000 2.592545 3.850302 9.567011 7.334341 2.187021 8.223771 3.086344 1.112325 2.161492 4.335722 3.895110 3.066212 3.483902 5.199777 5.895795 6.101603 7.273791 7.437997 7.957018 8.205186 10.019020 11.523961 2.430617 0.000000 2.824491 2.571531 7.992410 5.863271 2.117674 6.590544 2.687730 1.104109 2.167545 4.149308 2.730443 3.110460 2.721270 3.749980 4.328295 4.746986 5.657524 5.978033 6.372914 6.634401 8.545457 10.020233 2.974961 1.786194 0.000000 2.053083 3.353855 9.950483 7.919000 2.676512 8.206917 4.171305 2.182414 1.106010 4.930635 4.855711 4.937981 2.157474 4.585620 5.722794 5.026203 6.992330 6.438379 7.302481 8.541592 10.683755 12.155096 2.609396 2.564467 3.079511 0.000000 7.157876 6.530988 11.275960 9.638287 3.418571 9.773927 2.198107 4.720039 5.872240 1.104568 2.781859 2.786015 6.059615 7.153530 7.911755 7.379614 8.800597 8.328862 8.995182 10.095581 11.961937 13.235868 3.570220 5.168748 4.864191 5.996427 0.000000 6.284140 5.552711 10.906027 9.290831 2.663975 9.147565 2.190967 4.107374 4.860350 1.104516 2.762617 3.505512 4.819118 6.129429 7.122706 6.130484 8.001261 7.139807 8.012105 9.655256 11.753679 13.052561 2.765652 4.801541 4.434663 4.850298 1.794679 0.000000 6.360597 6.347689 11.920853 10.088690 2.706987 10.305631 2.203444 4.083740 5.077510 1.108031 3.502350 2.791942 5.552656 7.210070 8.160704 7.440610 9.208876 8.582509 9.402998 10.636651 12.613902 13.978593 2.343731 4.371318 4.622856 4.913932 1.786813 1.793233 0.000000 5.446625 3.845085 8.397964 6.867998 2.704683 6.722575 2.189441 3.456097 4.220715 2.762226 1.104300 3.509063 3.777235 4.158290 4.872442 4.409699 5.689031 5.299164 5.881539 7.181509 9.247518 10.523299 3.563326 4.400282 3.133417 4.767682 3.128327 2.538964 3.782482 0.000000 4.882992 3.579324 7.660133 5.865145 2.801214 6.317621 2.215290 2.895692 4.002883 3.507184 1.104896 2.813400 3.949639 4.143018 4.492613 4.920103 5.505041 5.852799 6.118197 6.434844 8.272051 9.623474 3.790426 3.603236 2.135254 4.802222 3.804502 3.786987 4.379634 1.787127 0.000000 6.430759 5.141406 8.840496 7.300674 3.451412 7.521845 2.193260 4.161772 5.351867 2.770092 1.105304 2.789957 5.260744 5.536924 5.940365 6.007896 6.738694 6.795368 7.136927 7.731744 9.478447 10.716883 4.226675 4.798006 3.703460 5.932425 2.568239 3.114954 3.793750 1.796454 1.782786 0.000000 4.969865 5.122957 9.597554 7.518907 2.823268 8.513066 2.210499 2.786185 4.330433 3.510278 2.815398 1.105346 5.132733 6.154457 6.556657 7.063732 7.767644 8.194152 8.517564 8.372077 9.928935 11.345877 3.316169 2.612168 2.593110 4.851910 3.811968 4.366869 3.803976 3.825200 2.632311 3.170375 0.000000 5.656901 6.141826 11.235633 9.178016 2.812703 9.979710 2.208259 3.380403 4.807398 2.777143 3.515153 1.106957 5.730961 7.229540 7.880235 7.919650 9.091851 9.124335 9.662843 9.974469 11.650044 13.066924 2.751085 3.112091 3.717071 4.939360 3.118972 3.795867 2.571519 4.365843 3.840222 3.800192 1.790556 0.000000 6.513509 6.301692 10.507324 8.637120 3.499560 9.392282 2.210720 4.106784 5.620183 2.809068 2.789301 1.106122 6.202821 7.143718 7.587074 7.839034 8.643953 8.862166 9.237443 9.354129 10.896711 12.225682 3.856060 4.138401 3.984437 6.004463 2.602073 3.821429 3.170696 3.807024 3.143666 2.577207 1.786363 1.791029 0.000000 3.421087 2.136340 8.452291 6.758611 2.644532 6.473629 3.662796 2.717147 2.170887 4.339078 3.567189 4.963315 1.106551 2.796536 4.109087 2.882062 5.145636 4.237240 5.201898 7.087070 9.416851 10.785179 3.218723 3.774915 2.911453 2.562910 5.247694 3.879008 4.846030 2.979413 3.605713 4.614759 5.006074 5.432119 5.779223 0.000000 2.765978 2.120869 8.413212 6.716925 3.996451 6.439891 5.248275 3.518811 2.189572 6.020716 5.234055 6.348186 1.107216 2.776290 4.078200 2.878586 5.116648 4.229207 5.182151 7.048067 9.372632 10.748191 4.378555 4.329497 3.775365 2.458048 6.988301 5.604220 6.369999 4.738284 5.038263 6.308743 6.193290 6.701068 7.271530 1.826363 0.000000 0.993447 2.260286 7.725695 5.555092 4.144160 6.333958 5.240269 2.790494 1.998400 6.529908 5.303096 5.672808 2.528917 3.499068 4.041832 4.578207 5.410603 5.815288 6.174181 6.353124 8.267672 9.766738 4.644103 3.015903 2.726405 2.857694 7.401460 6.597391 6.824792 5.372766 4.648476 6.325048 5.050541 6.015952 6.630780 3.537118 2.888177 0.000000 4.615786 2.567338 4.169324 2.242779 5.796792 2.749579 6.188048 4.910543 4.733082 7.482791 5.260069 6.784422 4.045179 2.176686 1.091395 3.453888 2.183809 3.918820 3.454236 2.761086 4.952238 6.386457 6.719735 5.564270 4.043960 5.789211 8.007989 7.401439 8.244944 5.125284 4.354901 5.940803 6.150525 7.619227 7.323094 4.544060 4.507865 3.710750 0.000000 4.898619 2.778603 7.568469 6.412394 4.978966 5.354457 5.763872 4.928351 4.122754 6.314703 5.198828 7.112847 2.594791 2.195079 3.464924 1.092645 3.934718 2.177962 3.444005 6.337029 8.783779 9.987164 5.574392 5.968355 4.825022 4.535163 7.069746 5.635967 6.958801 4.337499 5.121187 6.071687 7.092162 7.712125 7.794435 2.379400 2.398723 4.707468 4.362032 0.000000 7.106493 4.648254 6.802151 6.457043 7.205736 4.592810 7.701361 7.170766 6.500449 8.187126 6.770669 9.037789 4.973545 3.424099 3.922941 2.171236 3.436320 1.095460 2.165636 5.899797 8.222485 9.136535 7.898242 8.223149 6.829647 7.011125 8.736432 7.443255 8.985224 5.837757 6.634858 7.396780 8.990445 9.787001 9.538957 4.763302 4.763619 6.701378 5.014280 2.498068 0.000000 7.923884 5.313883 4.603571 4.937729 8.376534 2.644794 8.670653 8.077818 7.607941 9.426759 7.472300 9.765222 6.224726 3.914262 3.452819 3.450051 2.191257 2.176336 1.096432 4.028445 6.084769 6.809189 9.237849 9.040137 7.432451 8.377341 9.837520 8.879182 10.338279 6.754008 7.043892 7.945009 9.504727 10.661169 10.147672 6.231551 6.212063 7.244537 4.362364 4.345755 2.497393 0.000000 8.156617 5.733361 2.281972 3.221336 8.946593 1.022084 9.113201 8.385902 8.121262 10.130865 7.833941 9.901946 7.008415 4.533331 3.380238 4.789134 2.096353 3.967233 2.565505 2.038376 3.770966 4.495429 9.900076 9.185508 7.531160 9.070495 10.463828 9.814340 11.066391 7.403834 7.136691 8.214244 9.423656 10.862976 10.212369 7.215862 7.184124 7.293486 3.758576 5.860155 4.656982 2.333712 0.000000 9.072239 7.388945 2.118703 2.683626 9.991473 3.951905 9.875077 9.153890 9.369866 11.183991 8.673829 10.022867 8.862095 6.841152 5.453259 7.792993 5.138672 7.552093 6.337604 2.688501 1.105069 2.199106 10.980148 9.566479 8.097806 10.468581 11.345428 11.285057 12.065851 8.787497 7.693330 8.831606 9.241562 10.988808 10.148604 9.235429 9.362387 8.107634 4.857258 8.846861 8.478334 6.472837 4.240245 0.000000 8.897219 7.425198 2.117982 2.727649 10.456134 3.958775 10.587320 9.460452 9.412045 11.948729 9.501202 10.804239 8.892835 6.867732 5.480135 7.810576 5.151616 7.559563 6.340866 2.708886 1.105227 2.198458 11.397767 9.841818 8.488784 10.476392 12.256325 11.994405 12.767067 9.541822 8.488709 9.838764 9.972030 11.696736 11.091339 9.435462 9.211698 7.904371 4.894243 8.865657 8.480818 6.466187 4.233135 1.789898 0.000000 11.314449 9.675112 3.391217 4.895164 12.493734 5.646975 12.412642 11.620055 11.721459 13.705919 11.190394 12.565877 11.152215 9.007459 7.592871 9.824062 7.017788 9.362677 8.022774 4.581236 2.164230 1.105216 13.477130 12.017900 10.585330 12.805852 13.856175 13.767849 14.599360 11.250316 10.226324 11.325703 11.770432 13.525942 12.675637 11.570116 11.529867 10.327488 7.107800 10.909097 10.175667 7.884110 5.558770 2.546776 2.544861 0.000000 11.042660 9.219349 2.674459 4.696855 12.358764 4.770429 12.410574 11.516774 11.415756 13.645113 11.161113 12.774616 10.661217 8.366291 6.982397 8.996215 6.172583 8.360379 6.982177 4.014761 2.179434 1.103496 13.335250 12.030767 10.535495 12.460855 13.875896 13.568510 14.554637 11.051219 10.248322 11.394502 12.043390 13.738359 12.973623 11.078562 10.897183 10.057999 6.711420 10.084549 9.074427 6.693162 4.460212 3.114039 2.547887 1.790571 0.000000 11.184974 9.191405 2.676411 4.671987 11.969032 4.766639 11.809477 11.267004 11.381984 12.981509 10.466532 12.121211 10.636902 8.346046 6.962795 8.982869 6.163681 8.355849 6.981490 4.002272 2.179026 1.103470 12.980955 11.807057 10.223705 12.455339 13.078992 12.946757 13.944372 10.407924 9.600461 10.537708 11.446007 13.141138 12.177641 10.910092 11.026357 10.219300 6.685550 10.069951 9.074509 6.702125 4.469289 2.547175 3.113363 1.790671 1.790731 0.000000 C16H26N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:22,10,11,12,21,18,19,16,15,8,13,17,9,14,20,7,5,6,1,4,3,2/E:(2,3,4)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,20.1/rA:48OOOO1NNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s8;s7;s7;s7;s2s9;s2;s14;s14;s6s15;s16;s17s18;s3s4s6;s3;s21;s5;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s1;s15;s16;s18;s19;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3844560 0.1017805 0.0952305 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= 17020 NPrTT= 85618 LenC2= 13577 LenP2D= 41141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.23D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 255 255 255 255 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.86784638402 -1033.85249897904 0.015347404986 -1034.20242014283 -0.349921163799 -1034.05128379796 0.151136344873 -1034.33063802114 -0.279354223181 -1034.37769408769 -0.047056066545 -1034.37912578456 -0.001431696871 -1034.37943548692 -0.000309702364 -1034.37946135616 -0.000025869237 -1034.37946598054 -0.000004624385 -1034.37964056619 -0.000174585647 -1034.37964073252 -0.000000166332 -1034.37964091611 -0.000000183583 -1034.37964111282 -0.000000196711 -1034.37964112598 -0.000000013165 -1034.37964112705 -0.000000001064 -1034.37964112714 -0.000000000093 -1034.37964112717 -0.000000000034 -1034.37964113 18 1.029310510226e+03 -5.990465694054e+03 2.138671574197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.57D+02 7.89D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.04D+02 1.75D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 3.69D-01 6.91D-02. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.70D-04 1.35D-03. 79 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.38D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.29D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.22D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 663 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.241 -24.023 194.132 -11.071 -24.129 171.325 406.326 -41.302 328.962 -37.664 -72.903 299.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4288S 2017-05-19T11:38:16.000+02:00 -18.80144 -18.79262 -18.75246 -18.74641 -14.04809 -13.97503 -10.05070 -9.96683 -9.96078 -9.95715 -9.94727 -9.94707 -9.93600 -9.91289 -9.90961 -9.90692 -9.90377 -9.89781 -9.89709 -9.88098 -9.87740 -9.87426 -1.01042 -0.96887 -0.92953 -0.91541 -0.87464 -0.81899 -0.77437 -0.71617 -0.70778 -0.69238 -0.67722 -0.65939 -0.61902 -0.61120 -0.60516 -0.60017 -0.56386 -0.55642 -0.53264 -0.52146 -0.49864 -0.49111 -0.48149 -0.44876 -0.44106 -0.43773 -0.43429 -0.42746 -0.41860 -0.41256 -0.39993 -0.39484 -0.39072 -0.38688 -0.38172 -0.37467 -0.36813 -0.36083 -0.35371 -0.35122 -0.34253 -0.33840 -0.33456 -0.32939 -0.32766 -0.32251 -0.31713 -0.31273 -0.30855 -0.30835 -0.29562 -0.28754 -0.28593 -0.27942 -0.26578 -0.26166 -0.25235 -0.23088 -0.21208 -0.20356 -0.19205 -0.16591 -0.04470 -0.03136 0.00726 0.03455 0.05016 0.06013 0.06421 0.08756 0.08990 0.09359 0.09898 0.10446 0.10627 0.10957 0.11425 0.11728 0.12121 0.12389 0.13173 0.13507 0.13925 0.14227 0.15262 0.15564 0.16212 0.16377 0.16454 0.16745 0.17105 0.17333 0.18237 0.18715 0.18863 0.19083 0.19275 0.19598 0.20068 0.20332 0.20712 0.21444 0.22073 0.22425 0.23301 0.23670 0.24257 0.24452 0.25534 0.25904 0.26892 0.27068 0.27515 0.27842 0.28212 0.28985 0.29190 0.29771 0.30217 0.30305 0.31419 0.31782 0.31986 0.32099 0.32682 0.33435 0.35187 0.35775 0.36561 0.36717 0.37492 0.37675 0.38036 0.38662 0.38705 0.39950 0.40434 0.40734 0.40947 0.41877 0.42047 0.42601 0.44271 0.44444 0.45108 0.45722 0.46756 0.48185 0.48576 0.48908 0.50304 0.51526 0.52372 0.53611 0.53678 0.54756 0.56996 0.57429 0.60494 0.61373 0.62653 0.64321 0.65126 0.66033 0.66755 0.69271 0.72324 0.72764 0.75466 0.76468 0.78975 0.80383 0.81007 0.82290 0.82647 0.83181 0.83672 0.85713 0.86703 0.87356 0.89687 0.90693 0.91484 0.93564 0.94598 0.95348 0.95625 0.97321 0.97759 0.98745 1.00067 1.01360 1.01851 1.02375 1.03599 1.05794 1.06310 1.07316 1.07837 1.07912 1.09370 1.09525 1.11663 1.12018 1.13292 1.14003 1.15271 1.15819 1.17154 1.17547 1.21214 1.22690 1.26256 1.26946 1.27551 1.28810 1.30687 1.31916 1.33525 1.37253 1.37674 1.44030 1.48078 1.54127 1.67337 1.72237 1.73751 1.82860 22.28322 22.38176 22.48359 22.49144 22.52084 22.55061 22.56216 22.60944 22.61595 22.63718 22.64315 22.64985 22.65674 22.66044 22.71004 22.77628 31.49223 31.52936 41.51223 41.52687 41.53609 41.57530 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 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 H H -0.449321 -0.319060 -0.313457 -0.271491 -0.345570 -0.469162 0.268983 -0.426760 -0.136329 -0.726494 -0.680418 -0.693195 -0.309307 0.438757 -0.540835 -0.384648 0.517929 -0.186967 -0.485358 0.263517 -0.214594 -0.673551 0.242076 0.231957 0.225757 0.210743 0.210853 0.230075 0.201599 0.222462 0.216354 0.203542 0.227627 0.204580 0.209852 0.235818 0.228784 0.354751 0.317042 0.254379 0.223906 0.224977 0.330773 0.229370 0.228563 0.213134 0.229304 0.229053 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 O O O O N N C C C C C C C C C C C C C C C C -0.094570 -0.319060 -0.313457 -0.271491 -0.103493 -0.138388 0.268983 0.030953 0.074413 -0.083968 -0.038059 -0.051136 0.155295 0.438757 -0.223792 -0.130269 0.517929 0.036939 -0.260381 0.263517 0.243339 -0.002060 0.00000 4.96600579e-01 8.84127179e-02 -1.30763890e+00 2.69241016e+02 -2.40233474e+01 1.94131557e+02 -1.10706544e+01 -2.41292202e+01 1.71324565e+02 -4.8607 -0.0011 -0.0002 0.0008 1.8492 6.1054 15.0492 19.2876 21.8365 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 14.6733 18.8593 21.7663 30.7184 50.4354 54.6508 67.6724 69.6896 97.2252 108.7935 127.3206 135.2710 166.8906 181.5076 190.5183 227.1961 233.0600 245.7828 247.5955 255.5742 260.3604 260.8629 296.9414 301.9989 321.8491 334.6858 368.2648 371.5513 403.3850 425.8317 439.2550 448.7997 454.7759 469.2308 494.5136 536.0718 590.4226 607.1698 640.1259 642.8444 663.7676 687.2893 701.5676 707.8142 739.3652 765.1887 775.6604 800.7348 837.9396 849.0138 854.4508 881.9078 896.6908 905.0258 913.8961 922.9525 933.0343 939.8469 956.4627 970.2379 981.3172 994.5504 1005.2893 1017.8794 1027.5026 1046.0016 1076.9039 1098.7398 1102.4347 1111.7415 1114.9359 1140.5993 1150.8663 1172.7648 1176.5256 1194.9130 1210.9962 1222.5746 1240.3856 1243.4422 1250.8390 1269.2200 1274.4720 1291.3588 1328.3149 1348.4308 1358.4525 1361.1885 1368.8129 1373.1852 1377.0735 1395.4322 1398.5293 1400.6897 1443.1750 1447.7924 1455.2271 1460.5742 1462.1572 1462.9071 1464.4139 1476.5088 1476.7125 1477.8398 1486.0527 1488.1594 1490.4673 1496.1552 1519.6385 1596.6082 1624.9038 1663.6583 2935.7500 2966.1412 2970.7346 2980.7477 2982.8940 2995.9885 3008.4785 3030.6255 3055.7553 3060.1802 3061.2604 3066.4999 3066.7552 3069.4664 3078.1540 3085.5929 3091.7258 3093.1911 3106.6882 3124.6145 3148.6149 3178.0394 3191.4698 3416.4066 3529.9986 3547.2332 4.2048 2.8337 4.5016 2.8336 4.6045 4.7144 3.1631 5.0732 3.1829 4.6330 3.5090 3.8301 1.8298 2.5372 2.3803 2.0604 4.4103 1.5077 1.4950 1.3503 2.0365 1.5448 3.4048 4.6074 5.7807 2.3691 2.3977 3.7502 2.2097 2.6196 2.0366 1.5319 3.0517 2.6492 3.0034 4.2226 6.3318 3.9408 1.3315 2.8721 1.8765 1.9205 6.0468 6.9997 3.2280 5.1268 1.6185 1.0945 3.7223 2.9168 1.5428 2.0771 2.5838 2.1218 1.4393 1.5706 2.4962 1.2225 1.3302 5.0340 5.2243 1.7902 2.3640 1.4018 1.5596 3.1970 2.0196 1.9654 2.6945 2.1932 1.9340 1.4638 2.4400 1.5223 1.2516 1.6644 2.5282 1.4884 2.2193 1.4581 1.1300 2.4493 2.1934 1.3963 1.3291 1.3227 1.3412 1.3120 1.2178 1.2561 1.3498 1.2238 4.1860 1.4004 2.1536 1.1173 1.1027 1.2167 1.0672 1.0405 1.0807 1.1053 1.1539 2.0518 1.0809 1.1107 1.0922 1.0625 2.1805 5.5500 6.0856 8.8332 1.0690 1.0354 1.0366 1.0552 1.0358 1.0357 1.0581 1.0852 1.1078 1.0986 1.0935 1.1068 1.0978 1.0995 1.0983 1.1004 1.0996 1.0986 1.1026 1.0876 1.0937 1.0953 1.0926 1.0738 1.0651 1.0761 0.0005 0.0006 0.0013 0.0016 0.0069 0.0083 0.0085 0.0145 0.0177 0.0323 0.0335 0.0413 0.0300 0.0492 0.0509 0.0627 0.1411 0.0537 0.0540 0.0520 0.0813 0.0619 0.1769 0.2476 0.3528 0.1564 0.1916 0.3050 0.2118 0.2799 0.2315 0.1818 0.3719 0.3437 0.4327 0.7150 1.3005 0.8560 0.3215 0.6993 0.4871 0.5345 1.7535 2.0662 1.0397 1.7686 0.5737 0.4135 1.5399 1.2388 0.6636 0.9518 1.2240 1.0239 0.7082 0.7883 1.2803 0.6362 0.7170 2.7921 2.9641 1.0433 1.4076 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