Gaussian 09 GINC-KIMIK2064 CBGUSER 000158973 EM64L-G09RevD.01 1-Sep-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 353.67129999999975 0 1 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31119.inp" -scrdir="/scratch/" chk=000158973.chk nprocshared=4 mem=3GB #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 000158973 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 24 24 24 26 26 26 21 10 43 20 24 25 26 25 7 9 30 8 11 27 12 28 29 10 31 32 13 33 34 35 36 14 15 16 17 18 37 19 38 21 39 22 40 20 41 20 42 23 23 44 45 25 46 47 48 49 50 1.7211 1.4269 0.9724 1.361 1.4269 1.3655 1.4312 1.2235 1.4658 1.4534 1.0156 1.5397 1.5288 1.0984 1.5099 1.0988 1.0987 1.5336 1.0968 1.0974 1.513 1.0971 1.0947 1.0956 1.096 1.3949 1.395 1.3949 1.3949 1.3947 1.0864 1.3948 1.0868 1.3948 1.0872 1.3948 1.0866 1.3948 1.0863 1.395 1.086 1.3948 1.3949 1.0861 1.087 1.506 1.0969 1.0949 1.0932 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 20 25 7 7 9 6 6 6 8 8 11 7 7 7 12 12 28 6 6 6 10 10 31 2 2 2 9 9 13 7 7 7 34 34 35 8 8 14 10 10 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 3 3 18 1 1 16 17 17 23 21 21 22 3 3 3 25 25 46 4 4 5 4 4 4 48 48 49 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 43 24 26 9 30 30 8 11 27 11 27 27 12 28 29 28 29 29 10 31 32 31 32 32 9 13 33 13 33 33 34 35 36 35 36 36 14 15 15 16 17 17 18 37 37 19 38 38 21 39 39 22 40 40 20 41 41 20 42 42 18 19 19 16 23 23 23 44 44 22 45 45 25 46 47 46 47 47 5 24 24 48 49 50 49 50 50 107.4927 117.0767 115.4879 110.607 109.4052 109.8316 109.5262 108.3363 110.9804 112.5232 107.3873 108.1004 113.5999 110.8989 109.3864 109.833 107.9818 104.7193 110.8361 110.0265 112.5441 108.3679 109.2755 105.5853 110.2832 108.2116 106.9809 111.4836 109.6229 110.1478 112.0629 110.3211 111.4092 107.0675 108.2221 107.5526 119.9795 120.0297 119.9908 120.057 119.942 120.001 120.0063 120.9892 118.996 120.0066 120.6534 119.3397 119.9993 120.4333 119.5635 119.9944 120.8475 119.158 120.0013 119.7335 120.2617 119.9923 117.7096 122.2791 120.0126 119.9847 120.0026 120.0097 119.9865 120.0039 120.0035 120.006 119.9905 119.998 120.7981 119.2038 108.8427 111.693 109.1305 106.5968 108.8597 111.6205 126.0641 108.9709 124.965 108.1193 110.2501 110.2394 108.7306 108.7228 110.7112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 24 24 20 20 20 26 26 25 25 25 9 9 9 30 30 30 7 7 7 30 30 30 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 28 28 29 29 6 6 6 31 31 31 32 32 32 2 2 9 9 33 33 8 8 15 15 8 8 14 14 10 10 17 17 10 10 16 16 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 16 16 17 17 44 44 3 3 46 46 47 47 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 10 10 10 20 20 24 24 24 25 25 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 9 13 33 18 19 25 46 47 5 24 48 49 50 8 11 27 8 11 27 10 31 32 10 31 32 12 28 29 12 28 29 12 28 29 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 2 13 33 2 13 33 2 13 33 16 17 16 17 16 17 18 37 18 37 19 38 19 38 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 1 23 1 23 23 44 23 44 3 19 3 19 3 18 3 18 22 45 22 45 21 45 21 45 4 5 4 5 4 5 57.5511 179.7344 -61.6061 -149.9661 29.9947 150.6698 33.246 -90.6516 0.0048 -179.9711 179.9973 61.2561 -61.2772 157.3571 -79.5701 38.9608 36.2439 159.3167 -82.1524 -159.8749 80.2846 -37.1627 -39.0148 -158.8553 83.6975 -78.3224 45.9509 160.9555 161.1193 -74.6074 40.3972 42.2839 166.5572 -78.4383 63.1616 -177.6421 -58.2598 -175.5981 -56.4018 62.9804 -57.1808 62.0156 -178.6022 90.0004 -89.9922 -34.8473 145.1601 -148.4905 31.5169 -179.781 59.9856 -62.2437 -58.9536 -179.187 58.5837 55.6303 -64.6031 173.1676 -63.6248 116.3369 57.8202 -122.2182 179.7466 -0.2918 -179.9956 1.0734 -0.003 -178.934 179.9998 -0.1975 0.0072 179.8099 179.9655 0.6915 0.0039 -179.2701 -179.965 0.1079 -0.0033 -179.9305 -0.0059 -179.3308 178.9464 -0.3785 -0.0026 178.4526 -179.8079 -1.3527 179.9918 0.0001 -0.7279 179.2805 -0.0012 -179.9098 179.9272 0.0186 179.9714 0.0105 -0.7073 179.3318 -179.9671 -0.0063 1.6505 -178.3886 -179.9963 -0.0939 -0.0047 179.8978 0.0052 -179.8988 179.9138 0.0098 178.9043 -1.072 -60.4814 119.5423 60.0559 -119.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 266 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 18257 LenP2D= 55504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.95D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00192 0.00387 0.00395 0.00433 0.00682 0.00795 0.01081 0.01332 0.01439 0.01626 0.01735 0.02023 0.02112 0.02131 0.02149 0.02154 0.02157 0.02157 0.02158 0.02159 0.02162 0.02163 0.02172 0.02180 0.02227 0.02291 0.02409 0.02539 0.02784 0.03526 0.03735 0.04081 0.04391 0.04699 0.04881 0.05424 0.05519 0.05562 0.05628 0.05747 0.05846 0.06366 0.07188 0.07643 0.08101 0.09024 0.09169 0.09362 0.10240 0.10755 0.11126 0.11910 0.12860 0.14018 0.14213 0.15350 0.15855 0.15934 0.15966 0.15993 0.16000 0.16002 0.16007 0.16013 0.16026 0.16031 0.16046 0.16136 0.16180 0.16278 0.17384 0.18302 0.18683 0.20001 0.21812 0.22031 0.22258 0.22524 0.23061 0.23342 0.23873 0.23968 0.24592 0.24680 0.24999 0.25057 0.25432 0.25744 0.27347 0.29039 0.29624 0.29775 0.30817 0.31288 0.31762 0.32743 0.32846 0.33780 0.33854 0.33863 0.33974 0.34045 0.34102 0.34112 0.34220 0.34244 0.34275 0.34313 0.34339 0.34421 0.34486 0.35137 0.35165 0.35202 0.35217 0.35234 0.35261 0.35300 0.35442 0.36434 0.38256 0.39393 0.40847 0.41590 0.42054 0.42459 0.42636 0.43489 0.45088 0.45824 0.46342 0.46427 0.46509 0.46558 0.46665 0.46786 0.49580 0.50999 0.52214 0.53020 0.57306 0.93760 1.67393 RFO step: Lambda=-2.24964988D-08. 1 2 0.00136772 0.00000093 0.00000061 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 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 A84 A85 A86 A87 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 3.47638 2.79148 1.87348 2.66156 2.75620 2.63307 2.80682 2.35727 2.80837 2.78747 1.94971 2.94435 2.91478 2.12041 2.87894 2.09142 2.09252 2.93647 2.09710 2.11593 2.87454 2.09733 2.08824 2.09023 2.08777 2.68455 2.67909 2.68045 2.67468 2.66068 2.07208 2.66878 2.07307 2.65254 2.06607 2.67113 2.07120 2.67201 2.06759 2.67641 2.06848 2.66112 2.67114 2.06924 2.06865 2.88226 2.09790 2.08867 2.07576 2.08338 2.08402 1.89825 2.05429 2.01775 2.00308 1.91819 1.92167 1.90754 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0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00008 0.00010 0.00007 -0.00024 -0.00002 0.00039 0.00041 0.00040 -0.00034 -0.00033 -0.00030 -0.00027 -0.00026 -0.00024 0.00008 0.00012 0.00012 0.00004 0.00008 0.00008 -0.00009 -0.00006 -0.00006 -0.00010 -0.00007 -0.00007 -0.00014 -0.00011 -0.00011 -0.00041 -0.00041 -0.00037 -0.00043 -0.00043 -0.00039 -0.00041 -0.00041 -0.00037 0.00054 0.00059 0.00051 0.00056 0.00050 0.00056 0.00011 0.00008 0.00006 0.00010 0.00007 0.00006 0.00008 0.00005 0.00004 0.00026 0.00026 0.00026 0.00026 0.00027 0.00027 -0.00002 0.00002 -0.00007 -0.00003 0.00000 -0.00001 0.00005 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00008 -0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00009 0.00000 0.00005 -0.00002 0.00005 -0.00002 -0.00008 -0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00004 0.00006 -0.00007 -0.00009 0.00002 -0.00001 0.00020 0.00043 0.00018 0.00040 0.00023 0.00046 -0.00004 -0.00008 -0.00002 0.00007 0.00007 0.00004 -0.00001 -0.00003 0.00012 -0.00002 0.00000 -0.00010 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00007 0.00005 0.00000 -0.00001 -0.00006 -0.00005 -0.00005 -0.00001 -0.00004 0.00001 0.00008 0.00001 0.00006 -0.00001 0.00003 -0.00006 0.00002 -0.00005 0.00009 0.00000 0.00004 -0.00008 -0.00008 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00008 -0.00012 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00003 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0.00006 0.00007 0.00009 -0.00018 -0.00014 -0.00015 -0.00010 0.00013 0.00008 0.00020 0.00015 0.00001 0.00001 0.00004 0.00003 -0.00006 -0.00006 -0.00008 -0.00008 0.00123 0.00134 0.00133 0.00144 0.00128 0.00139 3.47634 2.79140 1.87346 2.66163 2.75627 2.63312 2.80682 2.35724 2.80849 2.78746 1.94972 2.94425 2.91476 2.12038 2.87896 2.09143 2.09253 2.93654 2.09711 2.11592 2.87456 2.09733 2.08823 2.09023 2.08777 2.68452 2.67911 2.68042 2.67472 2.66069 2.07208 2.66877 2.07306 2.65256 2.06607 2.67112 2.07120 2.67198 2.06758 2.67643 2.06848 2.66111 2.67114 2.06924 2.06865 2.88223 2.09787 2.08867 2.07577 2.08338 2.08402 1.89832 2.05434 2.01775 2.00307 1.91813 1.92161 1.90749 1.94178 1.92515 1.93380 1.87109 1.88319 1.96666 1.89094 1.87610 1.91894 1.93542 1.87261 1.94848 1.90349 1.97262 1.88894 1.87880 1.86814 1.90726 1.86652 1.93297 1.95869 1.89039 1.90845 1.94872 1.93217 1.91983 1.87733 1.88511 1.89911 2.11302 2.11378 2.05505 2.08811 2.10858 2.08546 2.12039 2.08256 2.08000 2.12348 2.08620 2.07343 2.06976 2.09268 2.12058 2.10253 2.08718 2.09348 2.08736 2.12304 2.07224 2.08107 2.08512 2.11699 2.01075 2.17537 2.09706 2.06585 2.06717 2.15003 2.10763 2.09885 2.07668 2.05079 2.11973 2.11249 1.87742 1.94066 1.94707 1.87081 1.92065 1.90557 2.16361 1.90453 2.21384 1.82810 1.91989 1.92178 1.94186 1.94251 1.90860 0.98552 3.10956 -1.09560 -2.90470 0.23293 2.68729 0.64387 -1.48798 -0.04752 3.04426 -3.11056 1.08423 -1.02043 2.80587 -1.33629 0.75296 0.62912 2.77014 -1.42379 -3.03166 1.16505 -0.91055 -0.85674 -2.94322 1.26437 -0.97840 1.14876 -3.11599 -3.12418 -0.99702 1.02141 1.10821 -3.04782 -1.02939 1.06544 -3.12665 -1.02718 -3.09195 -1.00085 1.09862 -1.04857 1.04253 -3.14119 1.98817 -1.09651 -0.12308 3.07543 -2.19111 1.00740 3.11290 1.04551 -1.06299 -1.07523 3.14056 1.03206 0.93835 -1.12904 3.04564 -0.80514 2.38565 1.28616 -1.80624 -2.89897 0.29181 -3.04589 0.07189 0.04064 -3.12477 3.04325 -0.08597 -0.04326 3.11071 -3.07421 0.08675 0.01885 -3.10338 3.07885 -0.06377 -0.01363 3.12694 0.00679 3.11248 -3.11102 -0.00533 -0.00155 3.14108 3.12776 -0.01279 3.11418 -0.00942 -0.04710 3.11248 -0.00167 -3.13512 3.14095 0.00750 3.08466 -0.05316 -0.02207 3.12329 -3.08693 0.05052 0.05360 -3.09214 -3.12915 -0.00707 -0.00556 3.11652 0.01110 -3.11106 -3.13854 0.02249 2.56112 -0.63209 -1.63361 1.45636 0.43666 -2.75655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000007 0.005341 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.822661e-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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 24 24 24 26 26 26 21 10 43 20 24 25 26 25 7 9 30 8 11 27 12 28 29 10 31 32 13 33 34 35 36 14 15 16 17 18 37 19 38 21 39 22 40 20 41 20 42 23 23 44 45 25 46 47 48 49 50 1.8396 1.4772 0.9914 1.4084 1.4585 1.3934 1.4853 1.2474 1.4861 1.4751 1.0317 1.5581 1.5424 1.1221 1.5235 1.1067 1.1073 1.5539 1.1097 1.1197 1.5211 1.1099 1.105 1.1061 1.1048 1.4206 1.4177 1.4184 1.4154 1.408 1.0965 1.4123 1.097 1.4037 1.0933 1.4135 1.096 1.414 1.0941 1.4163 1.0946 1.4082 1.4135 1.095 1.0947 1.5252 1.1102 1.1053 1.0984 1.1025 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 10 20 25 7 7 9 6 6 6 8 8 11 7 7 7 12 12 28 6 6 6 10 10 31 2 2 2 9 9 13 7 7 7 34 34 35 8 8 14 10 10 16 12 12 18 12 12 19 13 13 21 13 13 22 14 14 20 15 15 20 3 3 18 1 1 16 17 17 23 21 21 22 3 3 3 25 25 46 4 4 5 4 4 4 48 48 49 2 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 43 24 26 9 30 30 8 11 27 11 27 27 12 28 29 28 29 29 10 31 32 31 32 32 9 13 33 13 33 33 34 35 36 35 36 36 14 15 15 16 17 17 18 37 37 19 38 38 21 39 39 22 40 40 20 41 41 20 42 42 18 19 19 16 23 23 23 44 44 22 45 45 25 46 47 46 47 47 5 24 24 48 49 50 49 50 50 108.7619 117.7022 115.6087 114.7681 109.9043 110.1033 109.294 111.2563 110.3055 110.798 107.2007 107.8982 112.6778 108.3435 107.4906 109.9502 110.89 107.2955 111.6346 109.0618 113.0203 108.2329 107.6518 107.0352 109.2812 106.9407 110.7501 112.2243 108.3122 109.3464 111.6563 110.7033 109.9962 107.5623 108.0101 108.8113 121.0699 121.1072 117.7458 119.6354 120.8196 119.486 121.4889 119.3226 119.1746 121.6673 119.5293 118.7997 118.5898 119.9047 121.4958 120.4675 119.5862 119.9462 119.5974 121.6425 118.7289 119.2365 119.469 121.2944 115.2102 124.6365 120.1529 118.3629 118.4417 123.1875 120.7584 120.2551 118.985 117.5011 121.4535 121.0358 107.5674 111.1878 111.562 107.1884 110.0446 109.184 123.9661 109.1258 126.8383 104.7411 110.0027 110.1082 111.2616 111.2979 109.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 24 24 20 20 20 26 26 25 25 25 9 9 9 30 30 30 7 7 7 30 30 30 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 28 28 29 29 6 6 6 31 31 31 32 32 32 2 2 9 9 33 33 8 8 15 15 8 8 14 14 10 10 17 17 10 10 16 16 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 16 16 17 17 44 44 3 3 46 46 47 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 10 10 10 20 20 24 24 24 25 25 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 9 13 33 18 19 25 46 47 5 24 48 49 50 8 11 27 8 11 27 10 31 32 10 31 32 12 28 29 12 28 29 12 28 29 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 2 13 33 2 13 33 2 13 33 16 17 16 17 16 17 18 37 18 37 19 38 19 38 21 39 21 39 22 40 22 40 20 41 20 41 20 42 20 42 1 23 1 23 23 44 23 44 3 19 3 19 3 18 3 18 22 45 22 45 21 45 21 45 4 5 4 5 4 56.4574 178.1554 -62.7842 -166.4039 13.3717 153.9706 36.895 -85.2539 -2.7047 174.4351 -178.2592 62.083 -58.5045 160.7901 -76.5366 43.1696 36.0646 158.7379 -81.5559 -173.695 66.756 -52.164 -49.0742 -168.6232 72.4568 -56.0563 65.8232 -178.5264 -179.0028 -57.1234 58.5271 63.499 -174.6216 -58.9712 61.0835 -179.1057 -58.8172 -177.1134 -57.3027 62.9859 -60.0428 59.7679 -179.9435 113.8397 -62.8967 -7.1266 176.137 -125.621 57.6426 178.3659 59.915 -60.894 -61.5967 179.9525 59.1435 53.7765 -64.6744 174.5166 -46.2124 136.5951 73.6118 -103.5807 -166.1777 16.6298 -174.5131 4.1212 2.3297 -179.036 174.3654 -4.9232 -2.4762 178.2353 -176.1484 4.964 1.0817 -177.8058 176.4152 -3.6414 -0.7814 179.162 0.3829 178.3277 -178.2534 -0.3086 -0.0894 179.974 179.2041 -0.7325 178.4278 -0.5401 -2.7031 178.3289 -0.0979 -179.6323 179.9589 0.4245 176.7486 -3.0378 -1.2561 178.9574 -176.8755 2.8897 3.0598 -177.175 -179.2879 -0.406 -0.3207 178.5612 0.6393 -178.2476 -179.8204 1.2927 146.671 -36.2931 -93.675 83.361 24.9454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67129999999975 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478067 0.000000 4.128608 8.359077 0.000000 4.809095 10.116190 3.576303 0.000000 4.307839 9.513750 2.690678 2.308409 0.000000 5.789849 3.708229 6.660365 9.340582 8.708631 0.000000 6.110478 4.805906 6.433416 9.054684 8.703777 1.465822 0.000000 6.333439 6.024359 5.660572 8.625226 8.156282 2.455166 1.539657 0.000000 5.523649 2.430134 7.268198 9.526869 9.026234 1.453358 2.400098 3.716170 0.000000 5.218695 1.426950 7.472611 9.651126 8.899315 2.459669 3.735522 4.800584 1.533648 0.000000 7.516401 5.398887 7.877027 10.426576 10.192888 2.428148 1.528816 2.551694 3.047130 4.501489 0.000000 5.262596 6.244007 4.150687 7.189884 6.666724 3.160300 2.551798 1.509884 4.237050 5.052713 3.880446 0.000000 4.000241 2.382153 6.294427 8.459209 7.527592 2.949296 4.117700 4.812056 2.518072 1.512955 5.261654 4.613493 0.000000 4.771416 6.088444 3.658383 6.949717 6.001737 3.397671 3.379565 2.515998 4.438709 4.835533 4.806840 1.394880 4.070687 0.000000 5.210150 7.027785 3.658259 6.333636 6.202039 4.252718 3.380229 2.516717 5.101622 5.997255 4.572230 1.394979 5.501167 2.415978 0.000000 2.703508 2.983895 5.481086 7.253785 6.537548 3.543168 4.321498 4.953335 3.057799 2.519700 5.599401 4.443034 1.394912 3.998931 5.005404 0.000000 4.510878 3.435373 6.344828 8.753131 7.471812 3.645633 4.900345 5.281035 3.607564 2.518226 6.072121 4.992581 1.394892 4.108258 6.019030 2.416052 0.000000 4.158248 6.749146 2.386784 5.773101 4.649868 4.603981 4.609060 3.799090 5.433550 5.627611 6.082586 2.415944 4.564456 1.394723 2.789671 4.189985 4.486818 0.000000 4.655230 7.607472 2.386576 5.014447 4.905672 5.266816 4.609648 3.799644 5.987437 6.652556 5.899021 2.416086 5.876071 2.789757 1.394784 5.159453 6.283639 2.416069 0.000000 4.091902 7.480247 1.360950 4.663862 3.955119 5.412450 5.114456 4.299621 6.131706 6.489038 6.545610 2.789737 5.460161 2.415837 2.415906 4.782322 5.606651 1.394826 1.394972 0.000000 1.721132 4.273047 4.593667 6.223854 5.289467 4.582649 5.239433 5.535984 4.362591 3.802663 6.648709 4.673032 2.415926 3.964699 5.080369 1.394769 2.789747 3.684354 4.864869 4.189106 0.000000 4.000031 4.599676 5.596004 7.920496 6.408232 4.662335 5.726218 5.831023 4.764088 3.801695 7.051434 5.198287 2.415894 4.074919 6.081455 2.789660 1.394821 4.018654 6.044019 5.109964 2.415922 0.000000 2.703204 4.938229 4.662314 6.617633 5.209618 5.058903 5.874407 5.948067 5.070071 4.302634 7.306850 5.047530 2.789680 4.003155 5.636874 2.415866 2.416025 3.587578 5.349864 4.378161 1.394778 1.394916 0.000000 4.133278 8.837832 1.426854 2.338768 2.424269 7.411980 7.055567 6.436451 7.844613 8.118731 8.445551 4.965160 6.987651 4.749836 4.152554 5.958275 7.240010 3.614361 2.783184 2.378217 5.075964 6.533044 5.417920 0.000000 4.212935 9.429186 2.385806 1.365519 1.223523 8.468707 8.281498 7.753342 8.772555 8.832634 9.717267 6.271422 7.570401 5.853740 5.584775 6.479056 7.718251 4.589712 4.241305 3.595310 5.376459 6.818938 5.582539 1.506024 0.000000 5.474045 10.926483 4.748909 1.431168 2.718575 10.487179 10.309534 9.934635 10.585143 10.563422 11.705606 8.492287 9.306238 8.138584 7.709882 8.086457 9.529434 6.905362 6.394479 5.916942 6.955620 8.590561 7.251365 3.671908 2.365337 0.000000 5.510841 4.732692 6.086874 8.371485 8.246802 2.123224 1.098402 2.141907 2.520428 3.872092 2.141774 2.641926 4.138813 3.575800 3.062947 4.000968 5.121983 4.581858 4.193990 4.836915 4.897889 5.849432 5.752657 6.508542 7.721510 9.623537 0.000000 6.933511 6.286345 6.121116 9.312380 8.612468 2.618066 2.187443 1.098806 4.047426 4.954583 2.935137 2.147767 4.987770 2.670810 3.352118 5.381564 5.206481 4.034226 4.514325 4.785167 5.939073 5.780919 6.123841 7.067904 8.335477 10.590353 3.058185 0.000000 7.110081 6.921673 6.090376 8.951355 8.677826 3.379643 2.168079 1.098656 4.546253 5.766381 2.653129 2.123914 5.858218 3.344728 2.624291 5.914296 6.376288 4.498600 3.992177 4.755288 6.478867 6.903167 6.950735 6.756758 8.164357 10.316388 2.592632 1.740082 0.000000 5.174721 3.878349 5.893466 8.699532 7.890244 1.015551 2.041851 2.480647 2.035939 2.516108 3.292701 2.740799 2.460601 2.604074 3.936191 3.046660 2.928756 3.745700 4.769051 4.691665 3.877066 3.785127 4.189783 6.749482 7.742779 9.812061 2.554553 2.551631 3.551190 0.000000 6.531850 2.659622 8.306886 10.525640 10.102343 2.099315 2.822358 4.268987 1.096841 2.148325 2.888697 5.050214 3.452195 5.385234 5.893332 4.062482 4.479933 6.459148 6.888605 7.137759 5.407455 5.727712 6.114932 8.853002 9.813969 11.594958 3.030745 4.540820 4.951506 2.921497 0.000000 4.961100 2.648373 6.914469 8.861639 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4.240771 5.132905 2.830363 1.413500 3.802926 4.783818 4.080813 2.412328 0.000000 2.799074 5.035547 3.729143 5.257926 3.484411 5.103239 6.143189 6.257569 5.122505 4.373727 7.535474 5.187812 2.854068 4.729467 5.038352 2.473309 2.457560 4.045875 4.403122 3.822472 1.408202 1.413506 0.000000 3.966346 8.086121 1.458517 2.379155 2.482693 6.862732 7.118793 6.627958 7.300607 7.321000 8.655454 5.146114 6.039041 4.875934 4.307928 5.321701 5.856470 3.707397 2.908248 2.453748 4.250993 4.904012 3.973850 0.000000 4.037173 8.636710 2.407582 1.393362 1.247412 7.891715 8.343609 7.920222 8.218313 7.977375 9.885425 6.439908 6.559466 5.980432 5.725048 5.792190 6.248016 4.695312 4.358045 3.681242 4.500049 5.070438 4.016653 1.525225 0.000000 5.310897 10.457774 4.791375 1.485307 2.749790 10.198420 10.678278 10.320641 10.370637 10.009251 12.218273 8.847556 8.561028 8.413263 8.036950 7.630805 8.308892 7.108582 6.650196 6.092253 6.269956 7.068340 5.899745 3.760217 2.436519 0.000000 6.497554 4.985863 6.371703 9.063333 8.441342 2.150575 1.122072 2.172711 2.657608 4.105400 2.168398 2.813736 4.511741 4.077044 2.893773 4.755306 5.201750 5.050115 4.148109 5.067049 5.588927 5.988181 6.175141 6.822157 8.101722 10.351863 0.000000 7.989521 6.529247 6.220703 9.605046 8.594070 2.758930 2.176661 1.106733 4.201996 5.174539 2.749662 2.167117 5.361612 2.643846 3.465694 6.124762 5.245624 4.049643 4.637851 4.862608 6.666847 5.902220 6.595451 7.241708 8.449058 10.879733 3.082882 0.000000 8.010879 7.059845 6.319057 9.469808 8.879688 3.423180 2.165833 1.107312 4.619818 5.887609 2.747908 2.179483 6.073202 3.323762 2.868103 6.500001 6.253438 4.551023 4.231943 4.916235 7.021786 6.816325 7.191816 7.103342 8.488247 10.851237 2.457169 1.783166 0.000000 5.532570 4.009950 5.200011 8.144284 6.921852 1.031742 2.077760 2.515971 2.070388 2.638950 3.369023 2.421581 2.578367 2.774679 3.085329 3.346079 2.779699 3.597098 3.845959 4.039102 4.059799 3.641097 4.220566 5.947313 6.935269 9.265573 2.589830 2.815514 3.561272 0.000000 6.779909 2.713635 7.923349 10.419095 9.311744 2.115784 2.802861 4.274073 1.109736 2.173761 2.900043 4.941560 3.492153 5.655962 5.336128 4.215845 4.431419 6.553909 6.278923 6.810083 5.519289 5.704035 6.184819 8.384966 9.323772 11.465625 3.023188 4.564835 4.956303 2.972681 0.000000 5.207254 2.644710 6.659176 8.864245 7.979852 2.172859 2.757876 4.070623 1.119700 2.173376 3.582887 4.261391 2.816171 5.082568 4.215741 2.977841 3.993022 5.717033 4.955575 5.636747 4.199859 4.982226 5.087312 6.905646 7.866831 9.931581 2.440221 4.706019 4.736543 2.557466 1.792564 0.000000 6.223648 2.139060 7.398629 9.839476 8.272613 2.751346 4.173667 5.158253 2.174892 1.109857 4.681787 5.363521 2.159682 5.464543 5.942095 3.439929 2.639628 6.072796 6.510117 6.541580 4.581872 4.048079 4.867062 7.995634 8.607145 10.677876 4.668259 5.152641 6.149051 2.950110 2.478650 3.084483 0.000000 8.355234 5.017371 8.595390 11.398225 10.518535 2.791540 2.204148 3.525888 2.918775 4.328255 1.105049 4.756749 5.409506 5.752017 5.286209 6.066648 6.113289 6.943360 6.562224 7.281530 7.208108 7.266388 7.772753 9.168616 10.348413 12.615205 2.523319 3.784157 3.753956 3.783817 2.314619 3.280291 4.471477 0.000000 8.965368 6.505374 8.371561 11.349611 10.651173 3.459278 2.192912 2.783450 4.146007 5.613906 1.106100 4.215776 6.398021 5.328139 4.797573 6.973715 6.902992 6.615795 6.196756 6.979388 7.903416 7.860920 8.335593 9.028003 10.348228 12.673762 2.507762 3.069316 2.517788 4.220608 3.883056 4.372536 5.775498 1.783880 0.000000 8.883248 5.827783 8.289441 11.437691 10.385154 2.748425 2.182919 2.818463 3.589412 4.774094 1.104799 4.224864 5.653885 4.950931 5.177252 6.551583 5.948557 6.289024 6.474171 6.938529 7.527024 7.036220 7.775910 9.118751 10.291175 12.667905 3.092837 2.559603 3.141549 3.572503 3.273605 4.257522 4.618230 1.787919 1.797810 0.000000 7.184658 6.904440 4.547066 8.069616 6.797113 3.690808 3.853361 2.767085 5.056886 5.456062 4.902477 2.178557 5.014122 1.096499 3.426190 5.721141 4.359294 2.165605 3.918002 3.428606 5.801490 4.507128 5.268479 5.828919 6.819467 9.235485 4.554088 2.383884 3.568869 3.040435 5.781578 5.535673 5.411002 5.794170 5.373838 4.701759 0.000000 5.811501 6.488120 4.658343 7.208987 7.026774 3.825449 3.087737 2.769346 4.504679 5.570746 4.372252 2.178631 5.293356 3.428412 1.097020 5.096253 5.724169 3.913940 2.165793 3.428917 5.332700 5.944958 5.764609 4.964254 6.415345 8.614965 2.465059 3.831870 2.776767 3.546475 5.224646 4.046434 6.258606 4.950115 4.398883 5.127377 4.339518 0.000000 2.930904 2.593718 5.981927 7.311829 6.355573 4.120594 5.041419 5.946112 3.219614 2.743093 6.145802 5.478021 2.180283 5.872822 5.094031 1.093318 3.438956 5.885251 5.098680 5.480098 2.183834 3.923385 3.463101 5.867721 6.400836 8.109334 4.694589 6.567663 6.728688 3.852398 4.057507 2.665402 3.790087 5.928535 6.940550 6.703105 6.485624 5.191015 0.000000 5.722406 3.949566 5.880615 8.462068 6.590828 3.459262 4.857816 5.172455 3.697177 2.759482 5.785650 4.840064 2.176339 4.329606 5.529424 3.440030 1.096034 4.569646 5.728761 5.257341 3.882927 2.178531 3.447580 6.704867 7.119498 9.218270 5.451874 5.016518 6.278111 2.927123 4.434754 4.423105 2.390691 5.995527 6.793356 5.597293 4.187034 6.227282 4.343511 0.000000 6.136572 7.607474 2.559339 5.952896 4.563312 5.274714 5.675386 4.750025 6.309230 6.319167 7.010154 3.465702 5.288952 2.189934 3.910927 5.576891 4.412817 1.094120 3.434998 2.164170 5.039026 3.749468 4.125139 3.996905 4.682571 7.000259 6.041425 4.747851 5.474941 4.312064 7.275386 6.538676 6.466587 7.779076 7.502728 6.998984 2.516617 5.007789 6.493899 4.628379 0.000000 4.484677 7.232368 2.794879 4.769522 4.944345 5.358153 5.165989 4.730788 5.866964 6.417763 6.626009 3.453558 5.562797 3.915826 2.171078 4.948465 5.776747 3.452207 1.094592 2.194208 4.517527 5.414219 4.771710 2.632262 4.121038 6.205189 4.651508 5.597414 4.969090 4.676778 6.828248 5.328655 7.188965 7.149306 6.810347 7.268883 5.012321 2.479281 5.212410 6.539542 4.346410 0.000000 6.314269 0.991403 8.689386 10.605267 9.361408 3.999952 5.047053 6.416838 2.615956 2.026582 5.329569 6.719101 3.277742 7.194715 6.909153 3.789932 4.428975 7.758033 7.491349 7.869051 5.167369 5.663870 5.994918 8.936623 9.557495 11.406589 5.093083 6.705763 7.203828 4.447881 2.429643 2.866264 2.420773 4.663604 6.296694 5.618327 7.373424 6.883064 3.431145 4.592866 8.324838 7.890174 0.000000 4.966149 5.725656 4.335962 6.558082 4.428296 5.183605 6.332723 6.206409 5.566897 4.732605 7.577012 5.270978 3.447962 4.353183 5.659984 3.925356 2.180983 3.793525 5.251709 4.298056 3.406067 1.094995 2.167271 5.165361 5.191848 7.143590 6.730116 6.173966 7.239260 4.285397 6.524089 5.941704 4.739410 7.956838 8.438522 7.508712 4.451987 6.578062 5.018350 2.512352 3.429869 5.955954 6.576129 0.000000 2.936291 6.099958 3.345566 4.403171 2.456817 6.061244 7.004101 6.954648 6.167201 5.467513 8.445385 5.736757 3.948474 5.156330 5.486865 3.463434 3.453553 4.206066 4.605253 3.841247 2.188636 2.189033 1.094682 3.463346 3.164627 4.926638 7.002013 7.296481 7.836542 5.127441 7.244008 6.080150 5.943752 8.745215 9.189997 8.689447 5.735495 6.264656 4.365858 4.356733 4.121250 4.866525 7.067687 2.508679 0.000000 3.037028 7.238622 2.128419 2.893462 2.939877 6.298551 6.587169 6.320842 6.559841 6.593725 8.118141 4.930987 5.359785 4.891959 3.963853 4.483938 5.411880 3.926462 2.664366 2.623858 3.486196 4.615364 3.553130 1.110162 2.135305 4.190888 6.184982 7.031164 6.819706 5.447811 7.633492 6.058917 7.368568 8.524852 8.522819 8.663926 5.893135 4.478658 4.907249 6.348427 4.404299 2.232216 8.079007 5.103876 3.255122 0.000000 4.772233 8.935551 2.129271 2.429970 3.321170 7.507646 7.568891 6.978368 7.997691 8.173113 9.077063 5.512629 6.970916 5.369054 4.540418 6.225428 6.853417 4.268103 3.147978 2.957567 5.232795 5.963867 5.058531 1.105275 2.168769 3.910417 7.190335 7.650244 7.296448 6.642565 9.050758 7.533590 8.879216 9.630764 9.326926 9.595055 6.358957 5.072386 6.670868 7.678283 4.623336 2.634462 9.746073 6.214215 4.565298 1.805688 0.000000 5.988490 11.267901 5.581784 2.059857 3.812731 11.011608 11.405313 11.044200 11.160290 10.870056 12.940644 9.575718 9.455809 9.231238 8.664375 8.451547 9.288100 7.947904 7.270981 6.846550 7.126464 8.087044 6.878706 4.433541 3.313372 1.098446 11.002810 11.660113 11.500843 10.105272 12.243450 10.646870 11.589887 13.329451 13.338224 13.446340 10.098391 9.155541 8.838204 10.221276 7.901827 6.700093 12.200193 8.205611 5.946844 4.827538 4.346236 0.000000 6.013958 10.935629 4.913189 2.131166 2.743068 10.544313 11.065868 10.608333 10.813529 10.396943 12.605603 9.111663 8.913118 8.516673 8.433828 8.116972 8.489628 7.151710 7.047735 6.292955 6.730881 7.168555 6.140054 4.155571 2.740020 1.102477 10.838051 11.073130 11.170856 9.569969 11.919683 10.472711 10.974476 13.059394 13.081841 12.973107 9.251881 9.113603 8.707401 9.319092 6.879736 6.738275 11.897918 7.074428 5.092420 4.772891 4.351682 1.816681 0.000000 4.716738 9.896188 5.112296 2.132752 2.728655 10.020018 10.616936 10.406965 10.053810 9.567931 12.142544 8.982111 8.114427 8.572148 8.193212 7.130231 7.922335 7.317335 6.860527 6.334606 5.761843 6.703904 5.468140 4.081629 2.715916 1.102818 10.287974 10.967768 11.009158 9.111313 11.134689 9.610757 10.246385 12.456231 12.669720 12.594679 9.377143 8.751820 7.576232 8.867441 7.224032 6.437752 10.857346 6.850473 4.515662 4.274878 4.447025 1.817357 1.799318 0.000000 0.2774204 0.1232011 0.0980656 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= 297 297 297 298 298 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 18430 LenP2D= 56111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.77D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 293 294 294 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1590.11308449561 -1590.12909744347 -0.016012947857 -1590.47081350059 -0.341716057117 -1589.99350865492 0.477304845670 -1590.58431497223 -0.590806317307 -1590.62392256617 -0.039607593943 -1590.62828519764 -0.004362631469 -1590.62849140184 -0.000206204202 -1590.62850305224 -0.000011650402 -1590.62846290283 0.000040149411 -1590.62846857260 -0.000005669767 -1590.62846668919 0.000001883412 -1590.62846931760 -0.000002628411 -1590.62846942328 -0.000000105681 -1590.62846943040 -0.000000007122 -1590.62846943071 -0.000000000311 -1590.62846943071 0.000000000007 -1590.62846943075 -0.000000000040 -1590.62846943 18 1.585633541097e+03 -8.807149620856e+03 3.093178681720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88787146e-01 6.79784304e-01 7.96245220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037520724 0.001934043 0.027350222 0.009238790 -0.022731740 0.019050598 0.018624145 -0.021672392 -0.021162019 -0.003708693 0.016681060 0.016545979 0.008550857 -0.025753138 -0.021040000 -0.000064064 0.001986894 0.001502858 -0.011440476 0.012981240 -0.011634947 0.002068489 0.010527119 -0.001245359 -0.010785924 -0.009406561 -0.005343625 0.004701344 0.009568396 -0.010070506 0.000688300 0.009015942 0.002312833 -0.024013187 0.008215616 0.001354459 -0.015763401 0.000352502 0.001633821 0.006535850 -0.004419731 -0.005238855 0.003954737 0.001007666 0.003666198 0.004762774 0.001903876 0.012459205 -0.005526660 -0.000355390 -0.009321868 0.001123499 -0.009821330 -0.014210049 -0.003514723 0.013358115 0.012633536 -0.010203425 0.008142900 0.008257430 -0.029174996 -0.001414078 -0.019181002 0.000637946 -0.001721634 -0.007128419 0.013774484 -0.004704105 -0.008815084 0.004183105 0.002359968 0.003610891 -0.013856072 0.016406825 -0.003782911 0.018400195 -0.015144113 0.005686427 0.008403743 -0.002191544 0.009916092 -0.006266448 -0.003864522 -0.003275299 -0.001835302 0.004603352 0.004847788 0.008991961 -0.006338307 -0.008528354 -0.008791754 0.001595078 0.002379194 0.009421316 -0.001969040 0.009498302 -0.002017617 0.005723306 -0.011918375 -0.003466952 -0.004107232 0.003888535 0.001692011 0.006597266 0.004112028 -0.002342954 -0.001100500 -0.005268616 -0.005194150 -0.001447741 -0.004361411 -0.002666685 0.004936351 0.003373066 -0.001398466 0.000854055 0.004982914 -0.006535515 -0.000136883 -0.001797823 0.004118787 -0.004230758 -0.002138694 0.006385399 0.000392620 0.002108662 -0.015236860 0.000380201 0.009643373 0.001734670 -0.002024866 -0.005563168 0.006052924 -0.000812997 -0.000075277 -0.003898930 0.004320479 0.006862814 0.003958670 0.007034091 0.007850278 -0.000284864 0.004125856 0.005103798 0.003141064 -0.003010502 -0.006173278 -0.000677667 -0.006625708 -0.003356364 0.037520724 0.009726736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.66238573595 -1590.66239887899 -0.000013143043 -1590.66239879904 0.000000079954 -1590.66239893875 -0.000000139714 -1590.66239894740 -0.000000008642 -1590.66239895272 -0.000000005323 -1590.66239895307 -0.000000000349 -1590.66239895307 -0.000000000002 -1590.66239895 8 1.583826665187e+03 -8.798566198801e+03 3.090180537587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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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0.098177 0.107667 0.109270 0.113434 0.121235 0.128664 0.129860 0.131663 0.140289 0.144826 0.148894 0.151202 0.154468 0.158696 0.160236 0.163735 0.165727 0.168539 0.172817 0.177389 0.179598 0.183051 0.187905 0.194561 0.196242 0.202863 0.211260 0.211495 0.214149 0.218312 0.223847 0.228468 0.237360 0.244424 0.251935 0.257344 0.267771 0.268414 0.275612 0.281627 0.289323 0.291546 0.295076 0.299411 0.303807 0.304485 0.314417 0.317561 0.323363 0.326721 0.333331 0.336493 0.342583 0.346702 0.351395 0.354238 0.360156 0.369010 0.369986 0.376109 0.382063 0.386818 0.387742 0.394037 0.397008 0.400695 0.403785 0.408525 0.413760 0.423003 0.428249 0.432224 0.440121 0.444350 0.456950 0.463773 0.470452 0.478912 0.491529 0.494566 0.500603 0.508745 0.514770 0.522500 0.525634 0.537744 0.550018 0.560401 0.577262 0.586580 0.592623 0.600815 0.611749 0.618437 0.628311 0.632138 0.640296 0.645372 0.651758 0.658295 0.681210 0.682621 0.692959 0.699639 0.701021 0.715733 0.730684 0.735322 0.752538 0.757870 0.773179 0.774100 0.795140 0.801112 0.817245 0.825617 0.842023 0.844747 0.864482 0.879267 0.887557 0.894845 0.897026 0.902649 0.914903 0.934196 0.939607 0.941296 0.947780 0.965666 0.979377 0.988637 0.998951 1.012041 1.017113 1.029229 1.032200 1.043567 1.045670 1.054883 1.065828 1.073075 1.084563 1.093985 1.101662 1.115513 1.139246 1.157482 1.162904 1.173499 1.183177 1.196248 1.201902 1.218517 1.244313 1.283282 1.300305 1.318830 1.329367 1.346075 1.363815 1.376120 1.412054 1.430707 1.505159 1.518233 1.564666 1.640581 1.718018 1.724827 1.810832 5.897643 5.915937 5.933003 8.825325 22.312920 22.321010 22.381367 22.493517 22.513177 22.523107 22.546501 22.559188 22.578163 22.581385 22.602228 22.631093 22.641340 22.661760 22.666088 22.688085 22.698180 22.718438 22.781424 22.788908 31.552551 41.484008 41.516165 41.534462 41.569559 217.727392 137.016912 29.116050 29.115956 29.116933 29.118318 22.048152 15.956831 15.956814 15.956871 15.956143 15.959023 15.958561 15.960352 15.957656 15.954410 15.953188 15.955736 15.955240 15.954348 15.954375 15.954637 15.954456 15.954814 15.954299 15.956139 15.956323 21.398194 20.479573 20.497079 20.497577 2.486249 2.541209 2.837222 2.506889 1.705534 1.892609 1.540327 2.258736 1.605645 1.641495 1.664908 1.601243 1.652786 1.935229 1.657233 1.641891 1.598102 1.516586 1.445230 1.551042 1.649845 1.654257 1.749171 1.411514 1.369085 1.455418 1.240289 1.448587 1.284174 1.214892 1.308006 1.349864 1.399883 1.455584 1.499448 1.781889 1.441761 1.429284 1.366996 1.374727 1.504009 1.315081 1.386571 1.300909 1.422413 1.245322 1.259040 1.240592 1.242868 1.304930 1.409462 1.866192 1.724949 1.708519 1.531065 1.411489 1.689655 1.662644 1.835894 1.880862 1.758837 2.232762 2.343962 2.387644 1.339648 1.450933 1.788104 1.664631 1.679647 1.634903 2.244526 1.440860 1.474678 1.494553 1.629873 2.654847 2.160021 1.523823 1.783253 1.358216 1.335001 1.489342 1.530141 1.482713 1.546177 1.285510 1.286432 1.194412 1.477482 1.331703 1.409653 1.334295 1.341441 1.331726 1.494155 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22403 0.97456 1.01039 1.08502 0.93224 1.79349 1.80215 1.79193 0.22811 0.22801 0.22824 0.80421 0.90832 0.78445 0.79851 0.98907 0.76889 1.13238 0.85942 0.94528 0.93209 1.07154 1.21091 1.14709 0.29875 0.46600 0.39229 1.13232 0.85935 0.94318 0.91494 1.06117 1.25515 1.11564 0.25576 0.42619 0.30656 1.13242 0.85926 0.95433 0.88942 1.03886 1.15697 1.21450 0.22099 0.37552 0.42713 1.13254 0.85914 0.97798 0.85657 1.24429 1.08822 1.04190 0.42929 0.27514 0.31789 1.15936 0.83093 0.82938 0.80020 1.07465 0.89688 1.07157 0.26059 0.08697 0.32023 1.17442 0.81414 0.73363 0.54592 0.88409 0.78756 0.89593 0.06918 -0.02033 0.09896 1.17426 0.81411 0.72003 0.70323 0.86298 0.90175 0.91235 0.09080 0.20004 0.22284 1.17435 0.81417 0.73288 0.63686 0.92955 0.83565 0.86199 0.19278 0.05077 0.17225 1.17443 0.81396 0.73774 0.64071 0.90058 0.82046 0.82747 0.17551 0.06872 0.09179 1.17426 0.81428 0.72635 0.68521 0.87167 0.90991 0.92522 0.14217 0.20856 0.24767 1.17438 0.81398 0.75057 0.41902 0.88812 0.79852 0.90121 -0.10358 0.14442 -0.26935 1.17439 0.81394 0.75798 0.39492 0.89373 0.77303 0.92173 -0.17940 0.21627 -0.28017 1.17440 0.81403 0.75221 0.55188 0.90288 0.78804 0.91881 0.14428 0.21591 0.15313 1.17438 0.81398 0.74794 0.57604 0.89429 0.79828 0.92011 0.08166 0.22815 0.15622 1.17434 0.81395 0.74958 0.55994 0.89659 0.77195 0.95765 -0.02908 0.21524 0.24041 1.17438 0.81405 0.75065 0.55749 0.92749 0.76583 0.92416 0.15530 0.25066 0.13860 1.17434 0.81408 0.74943 0.55364 0.89488 0.81635 0.91662 0.08710 0.21713 0.14830 1.17431 0.81410 0.74500 0.54306 0.91161 0.82044 0.90652 0.09140 0.22758 0.12290 1.17447 0.81402 0.77581 0.32186 0.76419 0.81283 0.95270 -0.02096 0.13900 -0.09527 1.17453 0.81390 0.75017 0.66385 0.85642 0.83120 0.83733 -0.03556 0.25808 -0.05757 1.17442 0.81412 0.75719 0.52332 0.91167 0.75305 0.93849 -0.03444 0.23749 0.13600 1.17438 0.81403 0.75520 0.55590 0.96464 0.76215 0.88903 0.16633 0.21974 -0.05966 1.17432 0.81412 0.74347 0.66332 0.89629 0.91776 0.80611 0.11924 0.15519 0.08636 1.17465 0.81395 0.80806 0.24039 0.79946 0.86917 0.76313 0.06767 0.08467 0.12497 1.17437 0.81434 0.75253 0.67456 0.84464 0.80110 0.98283 0.14663 0.10915 0.20010 0.51568 0.30721 0.51190 0.27389 0.51132 0.28141 0.49988 0.20926 0.51685 0.28589 0.51005 0.29192 0.51572 0.27208 0.51247 0.27323 0.50993 0.28374 0.50862 0.26527 0.51611 0.24485 0.51616 0.25379 0.50852 0.20630 0.51497 0.24142 0.51147 0.23665 0.51607 0.24240 0.48967 0.17121 0.51487 0.25013 0.50546 0.18732 0.50379 0.24985 0.50900 0.24214 0.51276 0.24976 0.50945 0.24379 0.50919 0.24335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.095441 -0.455748 -0.270265 -0.269404 -0.222962 -0.330742 0.016508 -0.602398 -0.401256 -0.251354 -0.705289 0.482709 0.513579 -0.415553 -0.391052 -0.350561 -0.458607 -0.371871 -0.356923 0.361354 -0.092342 -0.211314 -0.241741 -0.376178 0.253890 -0.500248 0.177110 0.214216 0.207270 0.290867 0.197260 0.198023 0.212194 0.214298 0.206323 0.226119 0.239039 0.230053 0.285178 0.243606 0.251882 0.241527 0.339115 0.234994 0.307217 0.246357 0.248859 0.237483 0.246757 0.247462 0.00000 -1.63646245e-01 8.70156673e-01 3.76792611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4159 2.2117 0.9577 2.4458 -128.8426 -169.5462 -157.2395 -7.3061 3.8072 7.1395 23.0335 -17.6701 -5.3634 -7.3061 3.8072 7.1395 94.0673 69.9204 -114.2444 5.9573 -53.6145 34.8643 -21.9527 18.3221 -32.1890 -8.4129 -7463.3939 -4122.4876 -1423.8791 445.5502 64.5262 573.2369 470.1423 79.3947 402.2351 -2087.4390 -1738.6114 -918.4097 42.5805 83.6166 248.4237 0 -1590.662399 8.337E-9 1.199E-5 17.12485,-13.137267,-3.987583,-5.4318948,2.8305441,5.3080189 C01 [X(C20H24Cl1N1O4)] -0.1636462 0.8701567 0.3767926 @ -0.000004965 0.000000791 -0.000012691 -0.000004167 0.000011392 -0.000003861 0.000009768 -0.000000137 -0.000057761 0.000010078 0.000004682 0.000001229 0.000013391 0.000012345 -0.000002428 -0.000007835 -0.000016503 -0.000004315 0.000009102 0.000040707 0.000006400 -0.000016294 -0.000022385 0.000012835 0.000006097 0.000010152 0.000001699 0.000006394 -0.000005899 0.000001750 0.000008405 -0.000000351 0.000003083 0.000008398 -0.000001507 -0.000003955 0.000010047 -0.000012647 0.000026133 -0.000011460 0.000009898 0.000004736 0.000002045 -0.000004562 0.000010961 -0.000009155 -0.000004495 -0.000011314 -0.000002512 0.000008225 -0.000015367 0.000021440 -0.000001417 0.000006416 -0.000003660 -0.000003991 -0.000000575 -0.000046645 0.000017678 0.000006997 0.000016097 -0.000000503 0.000004870 -0.000002549 0.000001931 -0.000000727 -0.000004594 -0.000002016 -0.000002111 0.000028544 -0.000029205 0.000068659 -0.000031259 -0.000011692 -0.000012015 -0.000000187 -0.000005885 -0.000003602 -0.000003419 -0.000003533 -0.000003305 -0.000001558 -0.000002785 0.000001769 0.000000615 0.000007173 -0.000002740 0.000000345 -0.000002685 0.000000381 -0.000004320 -0.000006656 0.000000009 -0.000002642 0.000000051 0.000001712 -0.000001391 -0.000000703 -0.000000630 0.000002693 -0.000005302 -0.000002414 -0.000000803 0.000000073 0.000006066 -0.000003204 0.000003890 0.000002948 -0.000001821 0.000001122 0.000003720 0.000003322 -0.000000817 0.000000995 -0.000001775 0.000000668 -0.000000962 -0.000002431 -0.000000930 0.000000166 -0.000003746 0.000004168 -0.000001337 -0.000000101 0.000005138 0.000001128 0.000005086 -0.000003646 -0.000000384 -0.000000351 0.000002754 -0.000001053 0.000002084 0.000000937 0.000001100 0.000010126 0.000004438 -0.000009004 -0.000003062 0.000001935 -0.000013517 0.000001586 -0.000001459 -0.000002384 -0.000000139 0.000001527 -0.000003328 0.000000380 0.000000036 -0.000003981 353.67129999999975 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000158973 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.67129999999975 0 1 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22303.inp" -scrdir="/scratch/" chk=000158973-Freq.chk nprocshared=8 mem=21GB #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 000158973 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000055 0.095170 0.024411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.621819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.8966139301 316 732 316 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67129999999975 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406332 0.000000 4.641563 7.867410 0.000000 4.692968 9.691834 3.548432 0.000000 4.083510 8.405757 2.838067 2.332306 0.000000 6.195423 3.785670 6.172456 9.063485 7.909339 0.000000 6.929319 4.962666 6.455802 9.417432 8.557546 1.486126 0.000000 7.305819 6.204225 5.769958 9.000582 8.185597 2.483214 1.558083 0.000000 5.787354 2.472377 6.848204 9.326716 8.204552 1.475068 2.494228 3.812506 0.000000 5.328487 1.477190 6.883776 9.139619 7.747869 2.506114 3.861876 4.943506 1.553912 0.000000 8.315917 5.521876 7.969783 10.956677 10.079984 2.499948 1.542434 2.552134 3.171267 4.579759 0.000000 6.271532 6.287949 4.252568 7.523110 6.741489 2.948319 2.564940 1.523467 4.173280 5.013431 3.919341 0.000000 4.116132 2.409451 5.637000 7.748888 6.258693 3.012078 4.350266 5.072579 2.552762 1.521144 5.433942 4.679986 0.000000 6.357990 6.660416 3.684813 7.181326 6.095936 3.551040 3.622953 2.563772 4.815508 5.286626 4.905377 1.420604 4.701030 0.000000 5.511862 6.413607 3.763197 6.650132 6.239596 3.622489 3.179693 2.561752 4.489925 5.345118 4.610950 1.417711 4.861862 2.429663 0.000000 2.794252 2.853749 5.258069 6.841804 5.616290 3.835834 4.912112 5.613852 3.238221 2.541585 6.127150 5.001334 1.418436 5.159213 4.771058 0.000000 4.626373 3.624207 5.198625 7.552996 5.765995 3.458796 4.818368 5.176703 3.521299 2.554075 5.937186 4.627879 1.415380 4.223865 5.047989 2.447777 0.000000 5.718697 7.080256 2.383170 5.917859 4.792697 4.535769 4.782510 3.862684 5.585658 5.802200 6.175948 2.467792 4.869024 1.407969 2.817010 5.075595 4.253035 0.000000 4.746363 6.845818 2.501418 5.249900 4.971704 4.594764 4.456621 3.866134 5.306081 5.856074 5.946386 2.471156 5.024967 2.821532 1.412260 4.674680 5.078532 2.452965 0.000000 4.841769 7.138240 1.408435 4.787806 4.073840 4.963676 5.111341 4.368320 5.780058 6.041161 6.608652 2.848428 4.996304 2.438898 2.440123 4.801038 4.666719 1.413967 1.416294 0.000000 1.839619 4.207651 4.322871 5.555652 4.258726 4.781401 5.761237 6.153636 4.479082 3.820697 7.122687 5.219855 2.426471 5.143446 4.845169 1.403662 2.786902 4.677511 4.341079 4.215605 0.000000 4.107398 4.775282 4.263294 6.402165 4.455619 4.513168 5.704032 5.784046 4.707587 3.852803 6.982296 4.889250 2.455633 4.240771 5.132905 2.830363 1.413500 3.802926 4.783818 4.080813 2.412328 0.000000 2.799073 5.035547 3.729143 5.257926 3.484410 5.103239 6.143190 6.257569 5.122505 4.373727 7.535473 5.187812 2.854068 4.729468 5.038352 2.473309 2.457560 4.045875 4.403122 3.822472 1.408202 1.413507 0.000000 3.966345 8.086121 1.458517 2.379155 2.482693 6.862732 7.118794 6.627958 7.300607 7.321000 8.655454 5.146114 6.039041 4.875934 4.307928 5.321701 5.856470 3.707397 2.908247 2.453749 4.250993 4.904012 3.973850 0.000000 4.037173 8.636710 2.407582 1.393362 1.247412 7.891715 8.343609 7.920222 8.218313 7.977375 9.885424 6.439908 6.559466 5.980432 5.725048 5.792190 6.248016 4.695312 4.358045 3.681243 4.500049 5.070438 4.016653 1.525225 0.000000 5.310896 10.457774 4.791375 1.485307 2.749790 10.198420 10.678279 10.320640 10.370636 10.009251 12.218272 8.847556 8.561028 8.413263 8.036949 7.630804 8.308892 7.108583 6.650195 6.092253 6.269956 7.068340 5.899745 3.760217 2.436519 0.000000 6.497554 4.985863 6.371704 9.063333 8.441342 2.150576 1.122073 2.172711 2.657608 4.105400 2.168398 2.813737 4.511741 4.077044 2.893773 4.755306 5.201749 5.050116 4.148110 5.067049 5.588927 5.988182 6.175141 6.822158 8.101723 10.351863 0.000000 7.989521 6.529246 6.220702 9.605046 8.594070 2.758930 2.176661 1.106734 4.201996 5.174539 2.749662 2.167117 5.361612 2.643845 3.465694 6.124762 5.245624 4.049643 4.637852 4.862608 6.666846 5.902220 6.595450 7.241708 8.449058 10.879733 3.082883 0.000000 8.010879 7.059845 6.319057 9.469808 8.879689 3.423180 2.165833 1.107312 4.619818 5.887609 2.747908 2.179483 6.073202 3.323762 2.868103 6.500001 6.253437 4.551023 4.231944 4.916234 7.021786 6.816325 7.191816 7.103343 8.488247 10.851237 2.457169 1.783166 0.000000 5.532570 4.009951 5.200011 8.144284 6.921852 1.031743 2.077760 2.515971 2.070389 2.638951 3.369023 2.421581 2.578367 2.774678 3.085328 3.346080 2.779699 3.597097 3.845959 4.039101 4.059799 3.641097 4.220566 5.947312 6.935269 9.265572 2.589830 2.815513 3.561272 0.000000 6.779909 2.713634 7.923348 10.419094 9.311744 2.115784 2.802862 4.274073 1.109736 2.173760 2.900044 4.941561 3.492153 5.655962 5.336128 4.215845 4.431419 6.553909 6.278923 6.810082 5.519288 5.704035 6.184819 8.384966 9.323772 11.465625 3.023189 4.564836 4.956303 2.972682 0.000000 5.207255 2.644710 6.659176 8.864245 7.979852 2.172859 2.757876 4.070623 1.119699 2.173376 3.582887 4.261392 2.816171 5.082568 4.215742 2.977842 3.993021 5.717033 4.955575 5.636747 4.199859 4.982227 5.087312 6.905646 7.866832 9.931581 2.440221 4.706019 4.736543 2.557466 1.792564 0.000000 6.223648 2.139060 7.398628 9.839476 8.272612 2.751346 4.173667 5.158253 2.174892 1.109857 4.681787 5.363521 2.159681 5.464543 5.942095 3.439930 2.639627 6.072795 6.510116 6.541580 4.581872 4.048079 4.867062 7.995634 8.607144 10.677876 4.668259 5.152640 6.149051 2.950110 2.478650 3.084483 0.000000 8.355234 5.017371 8.595390 11.398225 10.518535 2.791541 2.204148 3.525889 2.918774 4.328255 1.105050 4.756750 5.409506 5.752017 5.286210 6.066649 6.113289 6.943360 6.562225 7.281530 7.208108 7.266389 7.772753 9.168616 10.348413 12.615205 2.523320 3.784157 3.753957 3.783818 2.314619 3.280290 4.471476 0.000000 8.965367 6.505373 8.371561 11.349611 10.651173 3.459278 2.192912 2.783450 4.146007 5.613906 1.106100 4.215776 6.398021 5.328139 4.797573 6.973715 6.902991 6.615795 6.196756 6.979387 7.903415 7.860920 8.335593 9.028003 10.348227 12.673762 2.507762 3.069316 2.517787 4.220608 3.883056 4.372536 5.775498 1.783880 0.000000 8.883248 5.827783 8.289441 11.437691 10.385154 2.748424 2.182918 2.818463 3.589411 4.774093 1.104798 4.224864 5.653885 4.950931 5.177251 6.551583 5.948556 6.289024 6.474171 6.938528 7.527023 7.036219 7.775910 9.118750 10.291175 12.667904 3.092837 2.559602 3.141549 3.572503 3.273606 4.257522 4.618230 1.787919 1.797810 0.000000 7.184658 6.904439 4.547066 8.069617 6.797113 3.690807 3.853361 2.767085 5.056885 5.456061 4.902476 2.178557 5.014121 1.096499 3.426190 5.721141 4.359294 2.165605 3.918002 3.428606 5.801490 4.507128 5.268479 5.828919 6.819467 9.235485 4.554088 2.383884 3.568869 3.040434 5.781578 5.535673 5.411001 5.794170 5.373838 4.701758 0.000000 5.811502 6.488120 4.658343 7.208987 7.026775 3.825450 3.087738 2.769345 4.504679 5.570747 4.372251 2.178631 5.293357 3.428412 1.097021 5.096253 5.724169 3.913940 2.165794 3.428917 5.332700 5.944959 5.764609 4.964254 6.415345 8.614965 2.465059 3.831870 2.776766 3.546475 5.224647 4.046434 6.258606 4.950116 4.398882 5.127377 4.339518 0.000000 2.930904 2.593717 5.981927 7.311829 6.355573 4.120594 5.041419 5.946112 3.219614 2.743094 6.145802 5.478021 2.180284 5.872822 5.094031 1.093319 3.438956 5.885252 5.098680 5.480099 2.183834 3.923386 3.463101 5.867721 6.400836 8.109333 4.694589 6.567663 6.728689 3.852399 4.057506 2.665402 3.790087 5.928535 6.940550 6.703105 6.485624 5.191015 0.000000 5.722406 3.949566 5.880615 8.462069 6.590828 3.459262 4.857816 5.172455 3.697178 2.759483 5.785650 4.840064 2.176339 4.329606 5.529424 3.440031 1.096034 4.569645 5.728761 5.257341 3.882927 2.178531 3.447580 6.704867 7.119498 9.218270 5.451874 5.016518 6.278111 2.927123 4.434754 4.423105 2.390691 5.995527 6.793356 5.597293 4.187033 6.227283 4.343512 0.000000 6.136572 7.607473 2.559339 5.952897 4.563313 5.274714 5.675386 4.750024 6.309230 6.319167 7.010153 3.465701 5.288951 2.189934 3.910926 5.576891 4.412816 1.094120 3.434998 2.164170 5.039026 3.749468 4.125139 3.996905 4.682572 7.000259 6.041425 4.747850 5.474941 4.312063 7.275386 6.538676 6.466586 7.779076 7.502727 6.998983 2.516617 5.007788 6.493899 4.628379 0.000000 4.484677 7.232367 2.794879 4.769523 4.944345 5.358153 5.165989 4.730787 5.866964 6.417763 6.626008 3.453557 5.562797 3.915826 2.171078 4.948465 5.776747 3.452208 1.094592 2.194208 4.517527 5.414220 4.771710 2.632262 4.121038 6.205189 4.651508 5.597414 4.969090 4.676778 6.828248 5.328655 7.188965 7.149306 6.810346 7.268882 5.012321 2.479281 5.212411 6.539542 4.346410 0.000000 6.314270 0.991403 8.689386 10.605267 9.361408 3.999952 5.047054 6.416838 2.615956 2.026582 5.329568 6.719101 3.277742 7.194715 6.909153 3.789933 4.428975 7.758033 7.491349 7.869051 5.167369 5.663871 5.994918 8.936623 9.557495 11.406589 5.093083 6.705763 7.203829 4.447881 2.429643 2.866264 2.420773 4.663604 6.296694 5.618327 7.373424 6.883064 3.431145 4.592866 8.324838 7.890174 0.000000 4.966149 5.725656 4.335963 6.558083 4.428296 5.183605 6.332724 6.206410 5.566898 4.732605 7.577011 5.270978 3.447961 4.353184 5.659984 3.925356 2.180983 3.793525 5.251709 4.298057 3.406067 1.094994 2.167271 5.165361 5.191848 7.143590 6.730117 6.173966 7.239260 4.285398 6.524089 5.941704 4.739410 7.956838 8.438522 7.508711 4.451988 6.578063 5.018351 2.512352 3.429870 5.955954 6.576129 0.000000 2.936291 6.099957 3.345565 4.403171 2.456817 6.061243 7.004101 6.954647 6.167201 5.467513 8.445384 5.736757 3.948474 5.156330 5.486864 3.463434 3.453553 4.206066 4.605253 3.841247 2.188635 2.189033 1.094682 3.463346 3.164627 4.926638 7.002012 7.296480 7.836542 5.127440 7.244007 6.080150 5.943752 8.745215 9.189996 8.689446 5.735494 6.264656 4.365858 4.356732 4.121250 4.866525 7.067687 2.508678 0.000000 3.037028 7.238623 2.128419 2.893462 2.939877 6.298551 6.587170 6.320842 6.559841 6.593725 8.118141 4.930987 5.359786 4.891960 3.963853 4.483938 5.411880 3.926462 2.664366 2.623858 3.486196 4.615364 3.553130 1.110162 2.135305 4.190887 6.184983 7.031164 6.819706 5.447811 7.633493 6.058918 7.368568 8.524853 8.522819 8.663926 5.893135 4.478658 4.907250 6.348428 4.404298 2.232217 8.079008 5.103876 3.255122 0.000000 4.772233 8.935551 2.129271 2.429970 3.321170 7.507646 7.568892 6.978368 7.997691 8.173114 9.077063 5.512629 6.970917 5.369054 4.540418 6.225428 6.853417 4.268103 3.147979 2.957568 5.232796 5.963868 5.058531 1.105275 2.168769 3.910417 7.190336 7.650244 7.296449 6.642565 9.050759 7.533591 8.879216 9.630765 9.326927 9.595055 6.358958 5.072386 6.670869 7.678283 4.623336 2.634463 9.746074 6.214216 4.565298 1.805688 0.000000 5.988489 11.267901 5.581784 2.059857 3.812731 11.011609 11.405314 11.044200 11.160290 10.870056 12.940643 9.575718 9.455809 9.231238 8.664375 8.451546 9.288099 7.947905 7.270980 6.846551 7.126464 8.087044 6.878705 4.433541 3.313372 1.098446 11.002811 11.660113 11.500843 10.105272 12.243450 10.646870 11.589887 13.329452 13.338224 13.446339 10.098391 9.155541 8.838204 10.221276 7.901827 6.700094 12.200193 8.205611 5.946844 4.827537 4.346236 0.000000 6.013958 10.935629 4.913189 2.131166 2.743068 10.544313 11.065869 10.608332 10.813529 10.396943 12.605602 9.111663 8.913118 8.516673 8.433828 8.116972 8.489628 7.151710 7.047735 6.292956 6.730881 7.168554 6.140054 4.155571 2.740020 1.102478 10.838052 11.073129 11.170857 9.569968 11.919682 10.472711 10.974475 13.059394 13.081841 12.973107 9.251881 9.113603 8.707401 9.319091 6.879736 6.738276 11.897917 7.074427 5.092420 4.772891 4.351682 1.816682 0.000000 4.716738 9.896189 5.112296 2.132752 2.728655 10.020018 10.616937 10.406965 10.053810 9.567932 12.142544 8.982112 8.114428 8.572149 8.193212 7.130231 7.922335 7.317336 6.860527 6.334607 5.761843 6.703905 5.468141 4.081629 2.715916 1.102817 10.287974 10.967769 11.009158 9.111313 11.134689 9.610758 10.246385 12.456231 12.669720 12.594679 9.377144 8.751820 7.576233 8.867441 7.224033 6.437752 10.857346 6.850474 4.515663 4.274878 4.447025 1.817356 1.799318 0.000000 C20H24ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67129999999975 AuxInfo=1/0/N:11,26,22,17,23,14,15,18,19,8,16,9,24,7,12,13,21,20,10,25,1,6,2,5,4,3/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:50ClOOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s2s9;s7;s8;s10;s12;s12;s13;s13;s14;s15;s3s18s19;s1s16;s17;s21s22;s3;s4s5s24;s4;s7;s8;s8;s6;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;s18;s19;s2;s22;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774205 0.1232011 0.0980656 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= 21736 NPrTT= 109428 LenC2= 18430 LenP2D= 56111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.77D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1590.18768106599 -1590.16062603344 0.027055032548 -1590.49197059450 -0.331344561052 -1589.80265057342 0.689320021081 -1590.59733721884 -0.794686645422 -1590.65559180872 -0.058254589881 -1590.66186327921 -0.006271470489 -1590.66212097843 -0.000257699220 -1590.66213781561 -0.000016837179 -1590.66214349661 -0.000005681000 -1590.66237891598 -0.000235419371 -1590.66237950108 -0.000000585098 -1590.66237934762 0.000000153454 -1590.66237965889 -0.000000311273 -1590.66237967073 -0.000000011840 -1590.66237967151 -0.000000000772 -1590.66237967176 -0.000000000258 -1590.66237967183 -0.000000000065 -1590.66237967 18 1.583826762241e+03 -8.798566256607e+03 3.090180500764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579255. IVT= 323166 IEndB= 323166 NGot= 2818572288 MDV= 1563920382 LenX= 1563920382 LenY= 1563820085 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= 50086 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270270902. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 5.11D+02 1.06D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.85D+02 2.63D+00. 150 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 7.79D-01 1.38D-01. 150 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.39D-04 1.06D-03. 98 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.20D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 5.38D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.86D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.616 12.370 175.386 -5.660 -9.603 211.708 538.764 15.191 265.424 -21.440 -30.416 477.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5422.500S Fri Sep 1 22:45:49 2017 -100.69882 -18.82028 -18.79771 -18.77315 -18.76420 -13.97654 -10.04076 -9.97386 -9.96675 -9.96212 -9.95972 -9.95809 -9.93022 -9.92351 -9.92018 -9.91189 -9.91171 -9.91140 -9.91039 -9.90998 -9.90904 -9.90879 -9.90698 -9.90445 -9.89944 -9.88236 -9.17778 -7.00323 -6.99013 -6.98957 -1.02151 -0.97541 -0.94261 -0.93211 -0.82662 -0.80292 -0.78059 -0.75815 -0.72436 -0.71048 -0.69440 -0.68068 -0.67316 -0.66594 -0.64389 -0.63722 -0.60657 -0.57642 -0.56081 -0.54716 -0.53758 -0.51914 -0.51391 -0.51061 -0.49030 -0.46506 -0.46118 -0.45974 -0.44722 -0.44197 -0.43493 -0.42564 -0.42004 -0.41503 -0.40752 -0.40498 -0.40469 -0.39594 -0.38651 -0.37996 -0.37879 -0.37607 -0.36728 -0.36179 -0.35591 -0.34816 -0.34349 -0.33991 -0.33811 -0.32855 -0.32289 -0.31928 -0.31516 -0.31227 -0.31071 -0.29761 -0.29041 -0.28690 -0.28292 -0.28266 -0.27123 -0.26905 -0.26379 -0.23995 -0.23319 -0.22867 -0.22128 -0.21652 -0.19379 -0.17106 -0.06116 -0.04808 -0.04467 -0.03647 -0.02852 -0.01268 0.02704 0.03724 0.06167 0.07863 0.08055 0.08875 0.08903 0.09134 0.09683 0.09818 0.10767 0.10928 0.11343 0.12124 0.12867 0.12986 0.13167 0.14031 0.14483 0.14889 0.15120 0.15446 0.15870 0.16024 0.16373 0.16573 0.16853 0.17283 0.17739 0.17962 0.18305 0.18791 0.19457 0.19624 0.20287 0.21126 0.21151 0.21415 0.21834 0.22388 0.22848 0.23743 0.24442 0.25199 0.25734 0.26777 0.26842 0.27564 0.28162 0.28933 0.29156 0.29508 0.29942 0.30383 0.30449 0.31438 0.31755 0.32335 0.32671 0.33336 0.33650 0.34258 0.34670 0.35139 0.35424 0.36016 0.36901 0.37004 0.37614 0.38208 0.38682 0.38774 0.39401 0.39700 0.40070 0.40379 0.40853 0.41374 0.42304 0.42825 0.43222 0.44015 0.44435 0.45697 0.46379 0.47047 0.47893 0.49154 0.49459 0.50059 0.50874 0.51478 0.52250 0.52564 0.53778 0.55003 0.56041 0.57725 0.58659 0.59261 0.60081 0.61175 0.61839 0.62829 0.63214 0.64031 0.64538 0.65178 0.65830 0.68120 0.68264 0.69295 0.69964 0.70102 0.71573 0.73069 0.73531 0.75256 0.75790 0.77320 0.77413 0.79513 0.80112 0.81725 0.82561 0.84202 0.84475 0.86448 0.87928 0.88755 0.89487 0.89703 0.90266 0.91489 0.93419 0.93961 0.94131 0.94779 0.96566 0.97938 0.98863 0.99895 1.01204 1.01711 1.02923 1.03220 1.04357 1.04564 1.05488 1.06584 1.07307 1.08458 1.09400 1.10167 1.11550 1.13923 1.15749 1.16291 1.17348 1.18318 1.19622 1.20191 1.21853 1.24432 1.28329 1.30032 1.31888 1.32941 1.34608 1.36384 1.37616 1.41205 1.43073 1.50515 1.51825 1.56466 1.64057 1.71802 1.72483 1.81089 5.89760 5.91595 5.93301 8.82532 22.31292 22.32102 22.38136 22.49351 22.51318 22.52311 22.54650 22.55919 22.57816 22.58139 22.60223 22.63110 22.64134 22.66176 22.66609 22.68808 22.69818 22.71844 22.78143 22.78891 31.55255 41.48400 41.51617 41.53445 41.56958 217.72739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.095431 -0.455757 -0.270399 -0.269391 -0.222915 -0.330865 0.016551 -0.602241 -0.401101 -0.251411 -0.705309 0.482549 0.513629 -0.415541 -0.390973 -0.350412 -0.458665 -0.372020 -0.356902 0.361659 -0.092447 -0.211327 -0.241591 -0.376215 0.253802 -0.500235 0.177062 0.214185 0.207253 0.290892 0.197243 0.198007 0.212196 0.214283 0.206317 0.226108 0.239024 0.230105 0.285092 0.243593 0.251905 0.241510 0.339113 0.234987 0.307146 0.246377 0.248852 0.237485 0.246757 0.247467 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C -0.095431 -0.116645 -0.270399 -0.269391 -0.222915 -0.039973 0.193613 -0.180803 -0.005851 -0.039215 -0.058601 0.482549 0.513629 -0.176517 -0.160868 -0.065320 -0.215072 -0.120114 -0.115391 0.361659 -0.092447 0.023660 0.065554 0.119014 0.253802 0.231474 0.00000 -3.60658624e-01 -6.41043266e-01 -6.20433487e-01 3.25616148e+02 1.23697673e+01 1.75386420e+02 -5.65964255e+00 -9.60311601e+00 2.11707799e+02 -4.6403 0.0001 0.0012 0.0018 4.3979 7.0561 17.9347 25.1480 30.3240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7901 25.0650 30.3117 35.3352 47.3500 50.8652 57.9851 72.3298 86.1351 93.0195 98.3282 111.6043 135.0715 141.5318 152.2795 171.9088 179.4228 191.3120 209.1477 219.8634 238.2477 242.2333 271.5036 290.5921 299.6328 304.0560 330.9758 353.2325 364.4125 381.5634 392.0474 410.7700 429.4934 445.0661 464.1629 475.8378 506.8006 521.8614 561.4467 587.1060 589.4310 590.3705 633.7566 661.5213 674.1983 696.3341 708.6375 722.4679 756.2542 797.4749 801.3225 809.9921 820.6392 830.0317 854.2762 865.2450 894.5856 899.8635 920.7528 931.6134 941.0568 945.6633 963.8117 977.0349 982.6822 983.9117 989.8220 998.5819 1004.2124 1024.0457 1049.0578 1063.7410 1067.1932 1092.9270 1099.8736 1114.9020 1121.3256 1124.8662 1141.3937 1150.8087 1156.3884 1165.7387 1179.9555 1183.0921 1193.0194 1210.0436 1214.1077 1226.0059 1229.4581 1231.5708 1278.3452 1285.6329 1288.0681 1304.0282 1320.7086 1341.2152 1355.1040 1361.5016 1374.7713 1381.1632 1384.6189 1397.6992 1416.5538 1423.8014 1430.4251 1453.5198 1456.0552 1457.1885 1463.7853 1465.6342 1466.2089 1475.9552 1476.6750 1485.5020 1500.2898 1576.7332 1584.7015 1609.1360 1621.8865 1664.1586 2829.9925 2860.7165 2966.0897 2971.8930 2979.5041 2986.3900 2987.9849 3008.6504 3046.0013 3047.6363 3072.8827 3085.2103 3112.5838 3119.1493 3126.0571 3130.1965 3149.1527 3154.9771 3155.1088 3165.1786 3166.4723 3172.9370 3403.0079 3552.8092 6.2381 5.5331 5.7994 6.5421 6.5329 6.6097 4.6400 3.7703 1.8469 2.1158 2.4372 4.1561 4.0810 5.5444 2.7976 4.9566 3.4571 4.2467 3.0433 1.4286 3.1203 3.2543 2.4919 1.5610 4.4605 3.6021 3.4138 3.7480 3.9996 10.9897 3.8772 2.9696 3.8516 3.1389 3.2965 2.9442 3.3077 3.3345 3.5686 3.6264 4.2401 5.2813 6.7331 6.3113 4.8473 2.1811 2.3080 1.9538 4.3219 1.4206 2.4026 2.6285 2.0431 1.8521 2.1495 5.0429 1.4732 1.5749 1.3745 1.5737 1.6546 5.0279 1.3611 3.1737 3.8170 1.6152 2.4602 2.6768 2.7050 3.5737 2.4129 1.8224 2.0705 2.2241 1.7503 1.2736 1.7299 1.6968 2.5228 1.4940 1.5338 2.8793 1.1907 1.0972 1.2190 1.4961 1.8290 1.8043 1.4757 2.3169 1.1780 1.2993 1.3462 1.2884 1.2780 1.5469 1.4583 1.5814 3.4707 1.4965 2.6282 1.8320 3.2001 1.1932 2.2784 1.0495 1.1164 1.0891 1.0505 2.1850 1.1093 1.1345 1.1318 1.1203 2.4676 6.3160 7.0001 6.8444 6.4763 9.7630 1.0810 1.0691 1.0593 1.0821 1.0398 1.0748 1.0724 1.0295 1.1020 1.1008 1.0987 1.1002 1.1049 1.0887 1.0892 1.0878 1.0925 1.0942 1.1050 1.0987 1.0961 1.0930 1.0732 1.0659 0.0012 0.0020 0.0031 0.0048 0.0086 0.0101 0.0092 0.0116 0.0081 0.0108 0.0139 0.0305 0.0439 0.0654 0.0382 0.0863 0.0656 0.0916 0.0784 0.0407 0.1044 0.1125 0.1082 0.0777 0.2359 0.1962 0.2203 0.2755 0.3129 0.9427 0.3511 0.2952 0.4186 0.3663 0.4185 0.3928 0.5005 0.5351 0.6628 0.7365 0.8679 1.0845 1.5933 1.6273 1.2982 0.6231 0.6829 0.6009 1.4563 0.5323 0.9090 1.0161 0.8107 0.7518 0.9242 2.2244 0.6946 0.7514 0.6866 0.8047 0.8633 2.6492 0.7450 1.7850 2.1717 0.9212 1.4201 1.5727 1.6072 2.2080 1.5645 1.2150 1.3894 1.5653 1.2475 0.9327 1.2815 1.2650 1.9364 1.1657 1.2085 2.3053 0.9768 0.9048 1.0222 1.2906 1.5885 1.5978 1.3142 2.0705 1.1342 1.2653 1.3160 1.2908 1.3134 1.6395 1.5778 1.7271 3.8649 1.6819 2.9687 2.1086 3.7833 1.4252 2.7467 1.3064 1.3945 1.3626 1.3261 2.7653 1.4050 1.4561 1.4541 1.4565 3.2725 9.2514 10.3574 10.4417 10.0374 15.9302 5.1010 5.1548 5.4908 5.6310 5.4387 5.6475 5.6410 5.4905 6.0238 6.0239 6.1123 6.1698 6.3068 6.2407 6.2715 6.2798 6.3835 6.4172 6.4809 6.4852 6.4753 6.4832 7.3225 7.9270 1.4138 0.2867 1.5951 0.2040 0.2341 2.0781 0.6255 0.0457 0.6947 1.3297 2.1525 1.8359 5.2946 0.8381 4.0197 0.6360 9.2636 1.1139 8.3097 0.3277 9.3565 3.7791 48.6813 85.4287 7.1779 28.6621 4.6455 6.7288 1.6399 13.4511 3.6258 0.3983 1.0212 3.0495 12.5058 3.7106 15.6612 5.1433 5.9433 9.9406 12.4335 4.8918 0.3728 16.9947 13.2812 39.3731 11.9549 31.0333 7.3230 59.9330 64.2467 12.4101 4.1326 11.6029 17.6835 14.5067 28.2103 5.7756 1.4679 3.5919 5.0676 7.8555 0.2343 49.5486 9.7126 14.0309 4.5832 13.7279 1.9461 94.8891 3.0405 2.1987 16.2693 9.7014 9.6515 3.0442 5.1486 26.4065 373.3246 56.5207 76.8092 25.7935 18.6102 1.2310 22.6306 15.6676 3.0059 3.2599 21.0955 193.8409 0.1060 5.5756 8.3527 0.4199 3.4699 8.2936 31.5421 12.8815 1.6945 15.4804 2.7902 26.0204 1.4517 19.4179 22.4699 14.3744 38.9950 3.6063 12.2395 17.2319 32.9279 19.4177 16.6299 6.6404 119.5943 30.6284 5.0424 9.6195 42.3804 185.4629 58.4005 64.5170 27.7469 25.2266 23.4520 30.4657 117.4502 31.8625 14.7007 18.2353 43.2537 32.5046 22.7339 15.5669 11.5395 10.7833 12.1658 13.2687 14.1577 8.5187 6.8532 0.6927 8.5262 5.6836 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.14 0.03 0.15 0.10 -0.02 -0.17 -0.02 -0.05 -0.01 -0.12 0.15 -0.14 -0.02 -0.08 0.03 0.01 0.00 -0.02 -0.02 -0.02 0.02 -0.04 -0.01 0.06 0.07 -0.02 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