Gaussian 09 GINC-KIMIK2068 CBGUSER 000267824 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10209.inp" -scrdir="/scratch/" chk=000267824.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267824 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 12 8 13 10 43 9 11 6 7 10 8 11 9 27 28 14 29 30 31 15 32 33 16 34 35 36 37 38 17 18 19 20 21 39 22 40 23 41 24 42 25 44 25 45 26 46 26 47 48 49 1.3795 1.4682 1.4499 1.4517 1.4405 0.9774 1.3535 1.3588 1.411 1.4032 1.5065 1.5043 1.4052 1.4311 1.1061 1.1062 1.4902 1.1111 1.1114 1.0965 1.5025 1.1065 1.1075 1.5054 1.1048 1.1071 1.1004 1.1019 1.101 1.4024 1.4026 1.4029 1.4014 1.3974 1.0896 1.3971 1.0935 1.3973 1.0875 1.3974 1.0927 1.3987 1.0884 1.399 1.0886 1.399 1.0887 1.3984 1.089 1.0882 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 9 6 6 7 5 5 8 1 1 5 2 2 2 6 6 27 4 4 7 3 3 3 5 5 29 4 4 6 1 1 1 15 15 32 2 2 2 16 16 34 9 9 9 36 36 37 12 12 17 13 13 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 43 11 7 10 10 8 11 11 5 9 9 6 27 28 27 28 28 7 14 14 5 29 30 29 30 30 6 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 117.0654 113.3671 110.094 118.7646 117.6391 121.2328 121.1066 122.5174 118.9275 118.5546 124.8484 114.5003 120.4202 105.4481 109.2595 108.6893 112.3141 111.803 109.1907 120.8671 117.9698 121.1558 110.5568 103.319 109.4589 111.9857 112.3289 108.7931 123.3548 115.2179 121.4266 106.6556 103.4574 111.2098 112.0477 113.2191 109.7879 105.523 109.1621 108.6365 112.2844 111.1328 109.9381 111.7107 110.5942 111.5918 106.7626 108.6475 107.3149 120.0247 120.0171 119.9556 119.3103 120.6104 120.0731 119.924 119.6493 120.4204 119.8687 119.9224 120.2027 119.7347 120.4766 119.7887 119.8732 119.4349 120.6908 120.1025 119.8827 120.0148 120.1611 119.8268 120.0114 120.2447 119.8199 119.9353 120.1526 119.7981 120.0492 119.9806 120.0104 120.0086 119.9208 120.0203 120.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 13 13 13 8 8 8 43 43 43 11 11 9 9 7 7 10 10 6 6 10 10 6 6 6 7 7 7 5 5 5 11 11 11 5 5 8 8 1 1 5 5 4 4 4 7 7 7 1 1 32 32 33 33 2 2 34 34 35 35 12 12 18 18 12 12 17 17 13 13 20 20 13 13 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 12 12 12 8 8 8 13 13 13 10 10 10 9 9 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 9 15 32 33 6 27 28 16 34 35 5 29 30 7 14 6 31 8 11 8 11 1 9 1 9 3 29 30 3 29 30 2 27 28 2 27 28 4 31 4 31 4 14 4 14 36 37 38 36 37 38 17 18 17 18 17 18 19 20 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 44 25 44 25 45 25 45 26 46 26 46 26 47 26 47 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 49 59.6285 -125.8999 -132.1452 109.53 -8.2613 172.3799 51.461 -67.6023 176.3825 55.5077 -64.3716 -65.87 174.152 58.3823 0.1316 -178.8955 0.524 -179.7771 178.3844 -1.344 -3.2835 176.9881 176.1496 1.9844 -2.1848 -176.35 95.684 -149.6869 -26.9078 -86.0417 28.5874 151.3664 57.4666 176.3697 -60.4773 -122.804 -3.9009 119.252 0.0998 -179.5809 -179.6394 0.6798 -176.1581 2.8378 -1.4187 177.5773 -42.7039 76.0621 -164.5547 138.2719 -102.9621 16.4211 -53.5185 127.0633 59.0162 -120.4021 -176.1511 4.4306 -157.772 23.1361 -38.9563 141.9518 84.6514 -94.4405 -178.8065 2.1079 0.6121 -178.4735 178.4351 -2.4704 -0.9836 178.1109 -178.9452 1.0531 0.1517 -179.85 179.218 -1.1759 0.133 179.7391 0.1626 -179.8049 179.241 -0.7265 0.582 -179.7225 -178.51 1.1855 -0.2657 179.8594 179.736 -0.1389 -0.3051 179.7565 -179.9062 0.1554 -0.5657 179.6775 179.4018 -0.355 0.1922 179.949 -179.5028 0.2541 0.0947 -179.858 179.9695 0.0168 0.192 -179.8553 -179.8697 0.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17102 LenP2D= 52237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00076 0.00261 0.00393 0.00499 0.00869 0.00922 0.00932 0.01077 0.01475 0.01513 0.01543 0.01580 0.01725 0.01917 0.02025 0.02042 0.02084 0.02092 0.02096 0.02103 0.02107 0.02109 0.02109 0.02111 0.02113 0.02115 0.02115 0.02117 0.02118 0.02127 0.02136 0.02260 0.02614 0.03077 0.05057 0.06324 0.06697 0.06738 0.07085 0.07258 0.07359 0.07437 0.07517 0.07751 0.08263 0.11341 0.11531 0.11565 0.11895 0.13897 0.13930 0.14114 0.14278 0.15555 0.15715 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16011 0.16028 0.16147 0.16227 0.17295 0.21904 0.21995 0.21999 0.22006 0.22012 0.22507 0.22920 0.23160 0.23498 0.23519 0.23575 0.24506 0.24682 0.24942 0.25073 0.25559 0.25821 0.26572 0.27182 0.28850 0.31671 0.31852 0.32203 0.32531 0.32638 0.32826 0.32913 0.32939 0.33002 0.33057 0.33151 0.33274 0.33504 0.33602 0.33746 0.33988 0.34084 0.34483 0.34571 0.34815 0.34892 0.34936 0.34972 0.34988 0.35015 0.35028 0.35071 0.35340 0.37717 0.38060 0.39233 0.40527 0.40928 0.41678 0.41690 0.41769 0.42002 0.44098 0.44543 0.45363 0.45493 0.45597 0.45827 0.45858 0.45938 0.46072 0.47331 0.47511 0.51674 0.51805 0.53236 0.81948 RFO step: Lambda=-3.18673572D-08. 1 2 0.00089079 0.00000050 0.00000040 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 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 2.66678 2.85623 2.78751 2.77478 2.81995 1.87236 2.58649 2.57478 2.69064 2.68516 2.86757 2.85673 2.67339 2.69447 2.10039 2.10703 2.85530 2.07906 2.08621 2.07356 2.84918 2.09316 2.08780 2.87038 2.10484 2.10629 2.08112 2.08428 2.09313 2.67753 2.68214 2.67916 2.67472 2.67053 2.07331 2.66844 2.07252 2.66876 2.07482 2.67209 2.06659 2.67269 2.07079 2.67483 2.07093 2.67355 2.07092 2.67131 2.07103 2.07128 2.07074 2.01011 1.95107 1.89649 2.06503 2.05548 2.14376 2.08391 2.13741 2.05892 2.08686 2.08075 2.09536 2.10483 1.90358 1.91766 1.90173 1.91683 1.94683 1.87703 2.11173 2.05294 2.11842 1.94978 1.80710 1.93410 1.91580 1.93943 1.91315 2.17035 2.01731 2.09547 1.88419 1.88373 1.87372 1.95039 1.94151 1.92719 1.90874 1.92167 1.90660 1.92639 1.92544 1.87475 1.91041 1.93470 1.93599 1.92528 1.87612 1.88036 2.10965 2.09074 2.08277 2.08446 2.11595 2.08255 2.10297 2.08609 2.09412 2.09810 2.07668 2.10840 2.10290 2.09302 2.08726 2.09699 2.07481 2.11134 2.09318 2.09512 2.09488 2.09748 2.09239 2.09330 2.09554 2.09165 2.09599 2.10147 2.08794 2.09377 2.09187 2.09487 2.09644 2.08689 2.09714 2.09915 1.64846 -1.56468 -2.83326 1.33899 -0.73854 3.11802 1.01608 -1.03625 -3.09132 1.07236 -0.98243 -1.16048 3.06225 1.01238 0.00368 -3.12392 0.00167 3.13181 -3.13467 0.00867 -0.00262 3.14071 3.06581 -0.00384 -0.06657 -3.13622 1.79676 -2.49221 -0.37312 -1.35453 0.63968 2.75878 1.17518 -3.00556 -0.92624 -1.96819 0.13426 2.21358 -0.00800 -3.13766 3.13528 0.00563 -3.07157 0.05549 -0.00253 3.12454 0.43501 2.56264 -1.63234 -2.69253 -0.56490 1.52330 -1.65021 1.48430 0.41862 -2.73006 2.58148 -0.56720 -2.88388 0.28100 -0.76723 2.39765 1.30192 -1.81639 3.13182 -0.00497 -0.00271 -3.13951 -3.13147 0.01481 0.00314 -3.13376 -3.11119 0.03246 0.00757 -3.13196 3.11561 -0.03655 -0.00273 3.12830 0.00075 3.14116 3.13752 -0.00525 -0.00162 -3.13922 3.13520 -0.00240 -0.00603 3.14142 3.13351 -0.00223 -0.00365 3.13722 -3.13446 0.00641 0.00080 3.13958 -3.13961 -0.00083 -0.00037 -3.13914 3.13723 -0.00155 -0.00039 -3.13765 3.13533 -0.00193 0.00522 -3.14071 -3.13565 0.00160 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 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0.00009 -0.00001 -0.00003 -0.00013 -0.00014 -0.00015 -0.00008 -0.00008 0.00088 0.00058 0.00085 0.00089 0.00059 0.00085 -0.00009 -0.00006 -0.00009 -0.00006 -0.00009 -0.00006 0.00004 0.00006 0.00008 0.00010 0.00013 0.00015 0.00011 0.00012 0.00007 0.00009 -0.00008 -0.00012 -0.00005 -0.00009 0.00007 0.00000 0.00005 -0.00002 -0.00004 -0.00013 -0.00002 -0.00011 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00004 0.00007 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00000 0.00005 0.00000 0.00005 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00008 -0.00002 0.00001 0.00004 0.00001 0.00004 -0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 0.00022 0.00020 0.00014 0.00019 0.00021 0.00008 0.00013 0.00015 -0.00018 -0.00014 -0.00012 -0.00008 -0.00016 0.00003 -0.00015 0.00003 0.00143 0.00146 0.00149 0.00125 0.00127 0.00131 0.00009 0.00012 0.00012 0.00015 0.00013 0.00016 0.00036 0.00040 0.00029 0.00033 0.00029 0.00033 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00007 -0.00001 -0.00004 -0.00004 0.00010 -0.00008 0.00006 -0.00002 0.00007 0.00002 0.00011 0.00005 -0.00002 0.00007 0.00000 0.00001 0.00002 0.00004 0.00005 0.00008 0.00007 -0.00006 -0.00006 0.00004 0.00008 -0.00005 -0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00010 -0.00001 -0.00010 -0.00004 0.00004 -0.00008 0.00001 0.00002 0.00013 -0.00004 0.00004 -0.00004 -0.00003 0.00011 -0.00013 -0.00010 0.00008 0.00001 -0.00001 0.00010 -0.00012 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00027 0.00004 0.00010 0.00002 0.00004 0.00001 -0.00005 0.00006 -0.00004 -0.00002 -0.00007 0.00008 0.00000 -0.00006 0.00004 -0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00008 0.00011 -0.00007 0.00004 0.00007 0.00004 -0.00005 -0.00003 0.00001 0.00005 -0.00007 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00008 0.00005 0.00005 -0.00021 0.00000 0.00019 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00051 -0.00053 -0.00052 0.00070 0.00068 0.00069 -0.00043 -0.00046 -0.00044 -0.00115 -0.00119 -0.00122 0.00009 -0.00009 0.00007 0.00013 0.00001 -0.00005 0.00008 0.00002 0.00028 0.00020 0.00022 0.00014 0.00023 0.00027 0.00023 0.00030 0.00034 0.00030 -0.00025 -0.00023 -0.00020 -0.00019 -0.00017 -0.00014 -0.00009 -0.00015 -0.00015 -0.00021 -0.00030 -0.00012 -0.00023 -0.00005 0.00232 0.00204 0.00234 0.00214 0.00186 0.00217 0.00000 0.00006 0.00003 0.00009 0.00005 0.00011 0.00041 0.00047 0.00036 0.00042 0.00041 0.00048 0.00012 0.00011 0.00006 0.00005 -0.00012 -0.00018 -0.00006 -0.00012 0.00003 0.00009 -0.00003 0.00003 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00007 0.00007 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00001 2.66680 2.85635 2.78747 2.77482 2.81991 1.87233 2.58660 2.57465 2.69054 2.68524 2.86758 2.85672 2.67349 2.69435 2.10039 2.10704 2.85532 2.07906 2.08622 2.07357 2.84916 2.09316 2.08779 2.87036 2.10484 2.10629 2.08115 2.08428 2.09307 2.67752 2.68214 2.67915 2.67473 2.67054 2.07330 2.66844 2.07250 2.66877 2.07481 2.67208 2.06659 2.67268 2.07079 2.67483 2.07093 2.67354 2.07091 2.67132 2.07103 2.07128 2.07074 2.00984 1.95111 1.89659 2.06505 2.05552 2.14377 2.08386 2.13747 2.05888 2.08683 2.08068 2.09544 2.10482 1.90352 1.91769 1.90170 1.91685 1.94686 1.87702 2.11171 2.05286 2.11853 1.94970 1.80714 1.93417 1.91584 1.93938 1.91312 2.17036 2.01736 2.09541 1.88422 1.88374 1.87367 1.95039 1.94151 1.92720 1.90874 1.92161 1.90660 1.92645 1.92543 1.87477 1.91033 1.93475 1.93604 1.92508 1.87612 1.88055 2.10966 2.09073 2.08278 2.08449 2.11592 2.08255 2.10295 2.08611 2.09411 2.09809 2.07666 2.10843 2.10290 2.09303 2.08725 2.09699 2.07480 2.11134 2.09319 2.09511 2.09488 2.09748 2.09238 2.09331 2.09554 2.09164 2.09599 2.10147 2.08794 2.09377 2.09186 2.09487 2.09645 2.08689 2.09714 2.09915 1.64840 -1.56466 -2.83376 1.33846 -0.73906 3.11872 1.01677 -1.03557 -3.09175 1.07190 -0.98287 -1.16163 3.06106 1.01116 0.00377 -3.12401 0.00175 3.13194 -3.13466 0.00862 -0.00255 3.14073 3.06609 -0.00363 -0.06636 -3.13608 1.79699 -2.49194 -0.37288 -1.35423 0.64002 2.75908 1.17493 -3.00579 -0.92644 -1.96838 0.13409 2.21344 -0.00809 -3.13780 3.13513 0.00542 -3.07187 0.05537 -0.00275 3.12449 0.43733 2.56467 -1.63000 -2.69038 -0.56304 1.52547 -1.65021 1.48436 0.41865 -2.72996 2.58153 -0.56709 -2.88347 0.28146 -0.76687 2.39807 1.30233 -1.81592 3.13194 -0.00486 -0.00266 -3.13946 -3.13160 0.01462 0.00308 -3.13389 -3.11116 0.03256 0.00754 -3.13193 3.11555 -0.03660 -0.00273 3.12831 0.00075 3.14113 3.13754 -0.00527 -0.00161 -3.13921 3.13527 -0.00233 -0.00600 3.14145 3.13348 -0.00226 -0.00363 3.13725 -3.13444 0.00644 0.00075 3.13955 -3.13963 -0.00083 -0.00032 -3.13912 3.13728 -0.00151 -0.00040 -3.13770 3.13532 -0.00198 0.00520 -3.14069 -3.13568 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.003731 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.228761e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 7 12 8 13 10 43 9 11 6 7 10 8 11 9 27 28 14 29 30 31 15 32 33 16 34 35 36 37 38 17 18 19 20 21 39 22 40 23 41 24 42 25 44 25 45 26 46 26 47 48 49 1.4112 1.5115 1.4751 1.4684 1.4923 0.9908 1.3687 1.3625 1.4238 1.4209 1.5175 1.5117 1.4147 1.4259 1.1115 1.115 1.511 1.1002 1.104 1.0973 1.5077 1.1077 1.1048 1.5189 1.1138 1.1146 1.1013 1.103 1.1076 1.4169 1.4193 1.4178 1.4154 1.4132 1.0972 1.4121 1.0967 1.4122 1.0979 1.414 1.0936 1.4143 1.0958 1.4155 1.0959 1.4148 1.0959 1.4136 1.0959 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 10 9 6 6 7 5 5 8 1 1 5 2 2 2 6 6 27 4 4 7 3 3 3 5 5 29 4 4 6 1 1 1 15 15 32 2 2 2 16 16 34 9 9 9 36 36 37 12 12 17 13 13 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 13 43 11 7 10 10 8 11 11 5 9 9 6 27 28 27 28 28 7 14 14 5 29 30 29 30 30 6 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 44 44 25 45 45 26 46 46 26 47 47 22 48 48 24 49 49 115.1708 111.7882 108.6611 118.3175 117.7703 122.8282 119.3992 122.4646 117.9673 119.568 119.2184 120.0551 120.5978 109.0669 109.8738 108.9609 109.826 111.545 107.546 120.9934 117.625 121.3766 111.7141 103.539 110.8155 109.767 111.1209 109.6155 124.3516 115.5834 120.0618 107.956 107.9296 107.3564 111.7493 111.2401 110.4197 109.3626 110.1034 109.2402 110.3741 110.3194 107.4153 109.4585 110.8503 110.924 110.3106 107.4938 107.7367 120.8741 119.7905 119.3342 119.4305 121.2349 119.3213 120.491 119.5242 119.9842 120.2121 118.9851 120.8023 120.4875 119.9214 119.591 120.1487 118.8777 120.9708 119.9304 120.0417 120.0279 120.1768 119.8853 119.9375 120.0653 119.8426 120.0912 120.4056 119.63 119.9644 119.8554 120.0274 120.1171 119.5698 120.1574 120.2723 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 7 13 13 13 8 8 8 43 43 43 11 11 9 9 7 7 10 10 6 6 10 10 6 6 6 7 7 7 5 5 5 11 11 11 5 5 8 8 1 1 5 5 4 4 4 7 7 7 1 1 32 32 33 33 2 2 34 34 35 35 12 12 18 18 12 12 17 17 13 13 20 20 13 13 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 12 12 12 8 8 8 13 13 13 10 10 10 9 9 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 5 9 15 32 33 6 27 28 16 34 35 5 29 30 7 14 6 31 8 11 8 11 1 9 1 9 3 29 30 3 29 30 2 27 28 2 27 28 4 31 4 31 4 14 4 14 36 37 38 36 37 38 17 18 17 18 17 18 19 20 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 44 25 44 25 45 25 45 26 46 26 46 26 47 26 47 22 48 22 48 21 48 21 48 24 49 24 49 23 49 23 94.4501 -89.6493 -162.3337 76.7184 -42.3152 178.6494 58.2173 -59.373 -177.1194 61.4418 -56.2889 -66.4903 175.4542 58.0052 0.2108 -178.9872 0.0958 179.4394 -179.6033 0.4968 -0.1504 179.9497 175.658 -0.2198 -3.8143 -179.6921 102.9466 -142.7934 -21.378 -77.609 36.651 158.0663 67.3326 -172.2059 -53.0699 -112.769 7.6924 126.8285 -0.4585 -179.7745 179.6385 0.3226 -175.9882 3.1796 -0.1448 179.0229 24.9244 146.8283 -93.5264 -154.2703 -32.3665 87.2789 -94.5499 85.0441 23.9854 -156.4207 147.9079 -32.4981 -165.2339 16.1 -43.9589 137.375 74.5944 -104.0716 179.4403 -0.2848 -0.1555 -179.8806 -179.4201 0.8484 0.1801 -179.5514 -178.2581 1.8599 0.4337 -179.4483 178.5111 -2.0939 -0.1564 179.2386 0.043 179.9752 179.7669 -0.3009 -0.0929 -179.864 179.6337 -0.1374 -0.3458 179.9898 179.5366 -0.1278 -0.2092 179.7495 -179.5913 0.3673 0.046 179.8847 -179.8862 -0.0475 -0.021 -179.8596 179.75 -0.0886 -0.0221 -179.774 179.6414 -0.1104 0.2989 -179.9496 -179.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.244372 0.000000 3.502698 3.828452 0.000000 3.621109 4.600531 5.064935 0.000000 2.466630 2.932124 2.422481 2.836569 0.000000 3.710516 2.350950 3.335582 2.433246 1.410993 0.000000 1.379502 4.236715 3.245200 2.422273 1.403224 2.407682 0.000000 5.017510 1.449856 3.628460 3.778670 2.556538 1.504318 3.814074 0.000000 2.364007 4.914545 4.536295 1.353450 2.459829 2.782792 1.431115 4.284003 0.000000 2.974311 2.890607 1.440494 4.342053 1.506463 2.542569 2.534302 3.001731 3.848310 0.000000 4.112539 3.451093 4.563127 1.358844 2.425598 1.405184 2.741827 2.501665 2.334161 3.818794 0.000000 1.468206 5.820914 3.023203 4.700161 3.103523 4.427648 2.429360 5.541653 3.518088 3.105798 5.040180 0.000000 6.662830 1.451664 4.839726 5.908714 4.350224 3.687219 5.680995 2.424654 6.334978 4.105472 4.669039 7.150200 0.000000 2.774942 6.359938 5.678793 2.438103 3.828463 4.272601 2.544689 5.772845 1.490185 5.076968 3.689134 3.888337 7.787064 0.000000 2.382794 6.283391 3.448896 5.910160 3.963028 5.370667 3.512487 6.320905 4.715128 3.468134 6.158923 1.502507 7.513999 5.033122 0.000000 7.083297 2.354401 5.402692 6.828114 5.050114 4.689249 6.304417 3.692082 7.082798 4.533245 5.719331 7.583329 1.505386 8.457186 7.667457 0.000000 2.883184 7.144709 4.755744 6.476272 4.866424 6.255609 4.193409 7.302695 5.197737 4.514158 6.901955 2.516525 8.396324 5.209060 1.402391 8.399413 0.000000 3.521817 6.269985 3.134250 6.784270 4.417101 5.771995 4.380963 6.431311 5.722737 3.465322 6.787002 2.516607 7.321040 6.256868 1.402598 7.378127 2.428648 0.000000 8.333036 3.644263 6.329339 8.195220 6.326371 5.990864 7.613382 4.869322 8.448106 5.644641 7.048397 8.709922 2.510409 9.831007 8.681543 1.402927 9.432882 8.217178 0.000000 6.530670 2.665948 5.473200 6.573424 4.832092 4.698546 5.897463 4.108622 6.677534 4.350531 5.662881 7.175604 2.525543 7.929611 7.127853 1.401355 7.657608 6.967406 2.429474 0.000000 4.201954 7.906280 5.589996 7.748785 5.955630 7.342134 5.447716 8.254818 6.504047 5.359289 8.091963 3.799959 9.042144 6.536249 2.423804 8.836170 1.397448 2.799899 9.740729 8.021464 0.000000 4.663504 7.132929 4.301558 8.009726 5.598567 6.939219 5.595135 7.500997 6.931604 4.517557 7.997442 3.799254 8.061739 7.397346 2.423033 7.880736 2.798724 1.397132 8.578453 7.374052 2.422646 0.000000 9.004169 4.745565 7.186359 9.173639 7.231834 7.056047 8.432595 6.079983 9.320390 6.440861 8.117490 9.386582 3.795475 10.629158 9.158844 2.421841 9.767563 8.640491 1.397323 2.798205 9.893001 8.791976 0.000000 7.371318 4.045683 6.444262 7.764194 5.971604 6.001078 6.926562 5.491634 7.756488 5.344303 6.952943 7.985077 3.806404 8.905224 7.703280 2.422275 8.068583 7.461516 2.800408 1.397436 8.207496 7.620464 2.421704 0.000000 4.938977 7.905842 5.405840 8.437831 6.272497 7.646812 6.047328 8.347425 7.269927 5.364700 8.584785 4.300896 8.893737 7.519161 2.798571 8.599571 2.422814 2.423461 9.343093 7.893363 1.398733 1.398972 9.430257 7.996583 0.000000 8.576882 4.907906 7.238813 8.986931 7.081765 7.062855 8.133592 6.341810 9.017398 6.313462 8.078858 9.060487 4.303100 10.215699 8.712057 2.797868 9.137805 8.291931 2.424709 2.423133 9.172783 8.340065 1.399049 1.398410 8.790661 0.000000 5.878530 2.093682 4.697879 3.964281 3.477078 2.179447 4.586580 1.106108 4.766906 4.093179 2.605644 6.499061 2.616591 6.216418 7.355823 4.012563 8.299228 7.522785 5.119271 4.546830 9.282561 8.601286 6.388141 5.941715 9.423253 6.737029 0.000000 5.295587 2.086552 3.194874 4.443328 2.900813 2.173218 4.199099 1.106229 4.823633 3.018038 3.241776 5.530632 2.733968 6.295749 6.303739 4.033398 7.432777 6.237527 5.015009 4.657221 8.362654 7.327062 6.276455 5.994536 8.319738 6.694093 1.803234 0.000000 2.641080 3.698106 2.011712 4.852382 2.181108 3.421595 2.709192 4.021773 4.106879 1.111094 4.563608 2.726982 4.876867 5.112549 2.665119 5.018242 3.569289 2.693266 6.087634 4.571567 4.306844 3.620495 6.677227 5.333043 4.332401 6.348337 5.091296 4.117662 0.000000 3.986322 2.097265 2.092127 4.864143 2.185623 2.716218 3.422094 2.637980 4.604152 1.111433 4.089350 4.201212 3.132148 5.920923 4.407851 3.455785 5.376179 4.212431 4.534808 3.391922 6.060609 5.064532 5.356720 4.431821 5.929506 5.315443 3.704479 2.684335 1.807061 0.000000 5.205399 3.749206 5.425855 2.078041 3.432723 2.187106 3.837358 2.723425 3.298846 4.724048 1.096453 6.118658 4.722571 4.516102 7.244583 5.888092 7.994070 7.827262 7.161489 5.973686 9.171783 9.030374 8.294789 7.298461 9.644188 8.356899 2.355306 3.491411 5.538853 4.825877 0.000000 2.033721 6.770960 3.947790 4.979742 3.931890 5.143442 3.014840 6.349630 3.747567 4.146904 5.534944 1.106465 8.124663 3.747586 2.174834 8.630625 2.847123 3.263306 9.778214 8.227538 4.163129 4.455152 10.480404 9.052684 4.816518 10.151228 7.237274 6.327027 3.829448 5.254480 6.587141 0.000000 2.135122 5.336021 2.158078 4.637873 2.758481 3.980577 2.509494 4.925382 3.671109 2.637865 4.737629 1.107503 6.594526 4.341436 2.190016 7.161028 3.456933 2.649508 8.235584 6.953556 4.612595 4.043849 9.019914 7.867493 4.846508 8.855916 5.898498 4.736233 2.603959 3.719553 5.762293 1.811224 0.000000 7.002654 2.093051 4.658140 6.388072 4.655591 4.044123 6.047349 2.645073 6.784271 4.249915 5.113742 7.284816 1.104826 8.263411 7.662878 2.179037 8.675617 7.323314 2.722978 3.376422 9.316230 8.080363 4.086665 4.546790 9.049483 4.831604 2.887905 2.487902 5.106575 3.299587 5.170520 8.245493 6.590508 0.000000 7.272236 2.088105 5.721172 5.965645 4.915497 3.989136 6.171178 2.707556 6.602927 4.949129 4.682996 7.885743 1.107107 8.040402 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2.183224 4.211671 1.114994 4.868495 2.954488 3.313607 5.798870 2.679895 6.362646 6.824302 4.091150 8.155125 6.704643 5.084881 4.784988 9.202212 7.942796 6.404433 6.168042 9.109917 6.868947 1.796055 0.000000 2.514187 3.904514 2.050836 4.834674 2.154602 3.399977 2.690857 4.004641 4.082369 1.100190 4.536342 3.304681 5.048761 5.114503 3.659290 5.543831 4.870046 3.387510 6.660838 5.347833 5.665055 4.452223 7.473773 6.328214 5.491057 7.330944 5.088719 4.011263 0.000000 3.894118 2.451914 2.148587 4.899284 2.174562 2.723612 3.432891 2.638621 4.625229 1.103975 4.115497 4.630636 3.392026 5.966536 5.242415 4.090182 6.544120 4.888770 5.159029 4.265213 7.383756 5.963284 6.159160 5.429232 7.134141 6.278331 3.744902 2.483429 1.801296 0.000000 5.254449 3.685901 5.556531 2.086068 3.435073 2.181881 3.846007 2.734822 3.315792 4.757039 1.097279 6.107270 4.710773 4.550509 7.488612 5.834144 8.472700 8.019257 7.108363 5.913796 9.770698 9.378143 8.232643 7.228019 10.177559 8.288567 2.334965 3.576812 5.505736 4.847364 0.000000 2.131233 7.086139 4.219966 4.469406 3.972817 5.056046 2.852873 6.383765 3.231297 4.448552 5.197256 1.107653 8.436973 3.018380 2.176640 9.306585 2.692292 3.432253 10.561079 9.106906 4.089776 4.608469 11.517935 10.199606 4.872425 11.357023 7.102981 6.431161 4.310780 5.545832 6.219455 0.000000 2.121648 6.011352 2.503512 4.572092 3.069853 4.241801 2.590571 5.297705 3.548531 3.115786 4.817701 1.104815 7.224767 4.066482 2.168125 8.154975 3.406572 2.695650 9.303793 8.158524 4.585053 4.081806 10.323184 9.302210 4.854466 10.326123 6.130355 5.101251 3.186009 4.178932 5.838582 1.816984 0.000000 6.951819 2.126258 4.929354 6.481075 4.684748 4.101115 6.092910 2.711860 6.852697 4.289433 5.211348 7.706955 1.113835 8.350151 8.471906 2.173899 9.796953 8.078122 2.745224 3.374566 10.655935 9.098415 4.118149 4.559771 10.342194 4.862301 3.067278 2.472670 5.059049 3.279660 5.276311 8.493726 7.102240 0.000000 7.418195 2.115895 6.027714 6.067632 5.046205 4.046260 6.331885 2.657633 6.748582 5.159178 4.743519 8.344218 1.114599 8.223724 9.298713 2.173778 10.549673 9.141814 2.950454 3.184588 11.534341 10.260195 4.245324 4.411500 11.403879 4.842777 2.418053 3.000021 5.938164 4.298088 4.477582 8.980123 7.839503 1.796134 0.000000 3.929048 6.868176 6.570480 2.564652 4.589696 4.783118 3.420979 6.244259 2.145797 5.926550 3.907625 4.619115 8.288453 1.101279 5.799021 9.065416 6.042406 6.974931 10.476640 8.595107 7.361518 8.142762 11.352252 9.643855 8.314076 10.979537 6.499001 6.904252 5.978309 6.698807 4.540549 4.090841 5.144953 8.819845 8.475930 0.000000 2.576518 6.796182 5.688627 3.326835 4.114129 4.832104 2.724992 6.328716 2.164679 5.126817 4.459188 3.259062 8.263136 1.102956 4.191726 8.934721 4.325785 5.408073 10.320377 8.408018 5.601967 6.472556 11.133380 9.387701 6.557330 10.714962 6.870073 6.844790 4.906341 6.040957 5.370766 2.832206 4.055028 8.683501 8.679021 1.809024 0.000000 3.302685 7.145285 5.773373 3.025374 4.358097 4.839077 3.073999 6.324205 2.169156 5.525564 4.244858 3.412052 8.559552 1.107636 4.655438 9.483605 4.924135 5.905213 10.852924 9.188048 6.311932 7.102206 11.829556 10.323479 7.278036 11.593195 6.707322 6.717459 5.609004 6.464810 5.041771 2.633799 3.883665 8.879835 8.835113 1.781301 1.785419 0.000000 3.456246 8.818422 5.846854 6.476280 5.843051 7.091448 4.695043 8.402693 5.124107 5.996809 7.296476 2.752257 10.177521 4.497058 2.177943 10.795093 1.097150 3.441330 12.019501 10.377275 2.179580 3.921211 12.786728 11.254821 3.442211 12.436143 9.224239 8.490713 5.431484 7.064721 8.352165 2.471417 3.732537 10.264111 10.856790 5.404238 3.739422 4.284141 0.000000 3.275686 6.417616 2.471815 6.497969 4.162936 5.497109 4.148217 6.170449 5.459374 3.230635 6.483374 2.722393 7.416227 6.046697 2.173918 8.030679 3.436809 1.096728 8.974534 8.005288 3.925993 2.186971 9.806516 8.924353 3.449682 9.786781 7.206171 5.812241 2.789153 4.039707 7.508748 3.750721 2.482761 7.128706 8.285191 7.116328 5.710278 6.090089 4.339944 0.000000 9.186459 4.132552 7.273979 8.718591 7.044362 6.465691 8.407127 5.107202 9.142614 6.549593 7.451488 10.060975 2.737327 10.608350 10.680990 2.183674 11.958358 10.160001 1.097949 3.441651 12.686494 11.005507 2.175157 3.917814 12.247952 3.441137 5.236639 5.045725 7.096255 5.460333 7.366916 10.900191 9.534622 2.587979 2.978177 10.986380 10.865083 11.249686 12.479179 9.229256 0.000000 6.221908 2.371806 5.931724 5.815462 4.554120 4.204779 5.501207 3.754902 6.056699 4.547665 4.938266 7.519590 2.752710 7.300336 8.178635 2.166647 9.192568 8.066108 3.430794 1.093592 10.007345 8.981369 3.920945 2.187894 9.911569 3.449642 4.208522 4.475298 4.713998 3.836338 5.146820 8.234880 7.428165 3.661916 3.363050 7.538186 7.368882 8.191910 9.498767 7.467389 4.337974 0.000000 3.974028 4.211835 0.990810 5.119465 2.726370 3.356679 3.623880 3.513065 4.745924 2.038308 4.522175 3.903746 5.007836 5.949748 4.637255 6.082825 6.046212 4.297882 7.007424 6.525919 6.965755 5.514151 8.166752 7.755100 6.742261 8.502545 4.409202 2.808003 2.880790 2.401365 5.280244 4.709630 2.977569 4.562260 5.650852 6.841703 6.183210 6.030148 6.574601 3.328256 7.009189 6.111143 0.000000 5.380775 10.432580 7.186975 8.797869 7.699427 9.066491 6.765414 10.227842 7.431126 7.444289 9.489029 4.721589 11.689104 6.911553 3.448653 12.112970 2.179096 3.925161 13.211127 11.638639 1.095817 3.442547 13.823853 12.326591 2.179972 13.410796 11.164893 10.216031 6.662149 8.407424 10.574985 4.789044 5.535796 11.685902 12.510283 7.786735 6.042067 6.786449 2.510104 5.021798 13.697374 10.865133 8.028539 0.000000 5.268095 8.498744 4.854098 8.818462 6.517801 7.884047 6.400544 8.490366 7.670495 5.465116 8.882526 4.707680 9.380972 8.012275 3.446647 9.725802 3.919952 2.176477 10.511352 9.578912 3.441818 1.095891 11.118024 10.236313 2.180084 10.991300 9.566869 8.127835 4.756014 6.086850 9.926119 5.563929 4.786660 9.053766 10.356191 9.064960 7.429480 8.056168 5.017098 2.519745 10.814541 9.138344 5.684110 4.348000 0.000000 10.585568 5.863306 9.020850 10.400078 8.715300 8.293552 9.966171 7.123195 10.729079 8.133584 9.243731 11.605642 4.711599 12.101625 12.041213 3.447398 13.204923 11.453350 2.176165 3.923323 13.778551 12.108127 1.095882 3.439114 13.265159 2.181119 7.328526 7.230724 8.406798 7.059640 9.206392 12.496691 11.238208 4.834858 5.034863 12.428291 12.200834 12.872688 13.761139 10.621899 2.499759 5.016780 8.958846 14.727401 11.839529 0.000000 8.150456 4.797239 7.985016 8.130878 6.868218 6.692479 7.681007 6.236916 8.265705 6.634250 7.379760 9.492082 4.730780 9.343958 9.891501 3.442212 10.765135 9.646047 3.915826 2.175507 11.358901 10.302437 3.438506 1.095944 11.142434 2.178739 6.646115 6.856851 6.524587 5.899991 7.559984 10.260338 9.523009 5.495786 5.283851 9.523167 9.228777 10.314789 11.130742 9.135617 5.013734 2.518658 8.284158 12.136096 10.329989 4.346911 0.000000 6.072164 10.299312 6.808553 9.764620 7.966714 9.389265 7.433243 10.264918 8.458161 7.237299 10.144088 5.441524 11.351082 8.353948 3.933873 11.650737 3.441321 3.443938 12.550877 11.290336 2.180182 2.182168 13.081327 11.872948 1.096077 12.762643 11.309262 10.068446 6.398762 8.016098 11.236081 5.949018 5.929793 11.174665 12.296566 9.335514 7.558950 8.328935 4.348003 4.356956 12.969820 10.708755 7.682540 2.511188 2.512348 13.865835 11.775122 0.000000 10.161145 6.121094 9.326793 10.168762 8.654517 8.393257 9.677967 7.570292 10.376494 8.177415 9.224886 11.372700 5.454608 11.577431 11.707571 3.936135 12.689000 11.237200 3.442601 3.447084 13.193694 11.802113 2.181753 2.181915 12.775343 1.095790 7.889904 7.952269 8.180549 7.244047 9.294321 12.232152 11.243160 5.937409 5.915473 11.817563 11.515431 12.484251 13.177930 10.590084 4.345851 4.357752 9.498102 14.032696 11.628241 2.514736 2.513380 13.328366 0.000000 0.2896354 0.0875941 0.0743953 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= 292 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 16217 LenP2D= 49077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.65453201467 -1130.77483221230 -0.120300197631 -1130.99197051872 -0.217138306416 -1131.01015831379 -0.018187795074 -1131.01765874228 -0.007500428489 -1131.01866067510 -0.001001932815 -1131.01871439811 -0.000053723016 -1131.01872460104 -0.000010202928 -1131.01889856897 -0.000173967929 -1131.01891065397 -0.000012084996 -1131.01890957435 0.000001079620 -1131.01891087401 -0.000001299664 -1131.01891088981 -0.000000015803 -1131.01891089015 -0.000000000338 -1131.01891089031 -0.000000000153 -1131.01891089035 -0.000000000042 -1131.01891089 16 1.126536054751e+03 -7.072893862690e+03 2.596901810783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -7.46900924e-01 -6.98130255e-01 -9.87913547e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004576074 0.000752077 0.007649443 -0.003164004 -0.000130685 0.005291791 0.018566518 -0.014218071 -0.022234278 -0.004162543 0.009603102 -0.000024870 -0.004638323 -0.008264829 0.002452521 -0.006993551 0.012544393 -0.008545354 -0.000902799 0.021948032 0.008863724 0.002972054 -0.001282662 0.005775874 -0.004311682 -0.005668804 -0.005803893 -0.007919591 -0.010102524 0.019285253 0.001285116 0.004261446 0.000025084 0.011429689 -0.002396985 -0.003447717 0.004174653 0.000819932 0.005447410 0.012165648 0.004638580 0.004490704 0.002557803 0.003671138 -0.012597133 -0.004306256 0.002356005 -0.010693831 0.002764734 0.005924058 0.004185089 -0.002814094 -0.000957177 -0.009394254 -0.001538127 -0.000365378 -0.002145330 0.006673443 0.008310723 0.003879232 0.003422296 0.002437547 0.009084305 -0.001683888 -0.009946483 -0.002607993 -0.007357944 -0.008002075 -0.002167531 0.003462157 0.000480514 0.008372774 0.001453296 -0.010025397 0.003795901 -0.002549119 -0.007318681 0.007315829 0.001842345 0.004640736 -0.002930411 -0.000039771 -0.000344485 -0.006912418 -0.005299800 0.005577027 -0.001268994 0.005690882 0.006279304 0.003648263 -0.001005899 -0.001345557 -0.000830890 0.003199919 -0.002969584 -0.003050565 0.001729636 -0.001955412 0.004015228 -0.004372698 -0.002739155 -0.004086622 -0.004206747 0.001558617 -0.003366762 -0.002665443 0.001818943 -0.001986724 -0.000990709 0.000656821 0.003006223 -0.000759488 -0.000697143 0.000534039 0.001095061 0.003566668 0.001507426 -0.000337591 0.001098017 -0.001134513 -0.002200473 -0.000049961 -0.006189694 0.000237942 0.000026706 -0.000601699 -0.005413660 0.002440188 -0.008849226 0.002144979 -0.000051694 0.004740373 -0.001252950 -0.004489835 -0.001920738 -0.003076137 -0.003893967 -0.000966636 0.001858776 0.000209180 0.004180884 0.001042150 -0.004624573 0.002668742 -0.001229737 -0.003778640 0.003541964 0.022234278 0.005974077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.03656145949 -1131.03657723826 -0.000015778774 -1131.03657710588 0.000000132381 -1131.03657733583 -0.000000229947 -1131.03657734197 -0.000000006142 -1131.03657734518 -0.000000003212 -1131.03657734525 -0.000000000072 -1131.03657734520 0.000000000050 -1131.03657735 8 1.125354612761e+03 -6.893915455592e+03 2.508075638065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778503 -18.775270 -18.772572 -13.999152 -9.965882 -9.964904 -9.958426 -9.948948 -9.948293 -9.948035 -9.936978 -9.931438 -9.929655 -9.918003 -9.911462 -9.907443 -9.906957 -9.905639 -9.905144 -9.904781 -9.904700 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0.161131 0.165921 0.170330 0.174637 0.178454 0.182604 0.185522 0.191957 0.194406 0.201055 0.202445 0.212104 0.217495 0.223649 0.226774 0.235719 0.237585 0.250167 0.255795 0.259570 0.264209 0.271314 0.274489 0.276189 0.277904 0.282236 0.286382 0.296392 0.299910 0.302226 0.307983 0.310915 0.316710 0.323464 0.325306 0.330961 0.337455 0.338589 0.344172 0.346842 0.354115 0.355463 0.360466 0.363744 0.369043 0.369145 0.371480 0.377146 0.384310 0.387769 0.393313 0.397275 0.399036 0.402504 0.404314 0.405884 0.412205 0.415132 0.416720 0.421454 0.426712 0.429582 0.434926 0.439284 0.441572 0.447971 0.452676 0.459270 0.471137 0.476209 0.483730 0.487007 0.495278 0.512683 0.517891 0.524378 0.538819 0.552987 0.559270 0.576243 0.589875 0.598132 0.609078 0.615487 0.618258 0.629837 0.632666 0.638257 0.653218 0.661467 0.666620 0.674291 0.677010 0.707864 0.710334 0.719538 0.729399 0.737984 0.750642 0.766216 0.777540 0.791687 0.813772 0.830155 0.852514 0.871844 0.889011 0.893834 0.897948 0.905564 0.911239 0.915983 0.927102 0.937955 0.939385 0.952646 0.966529 0.972126 0.982986 0.995259 1.009972 1.016281 1.018123 1.025898 1.037758 1.052821 1.068005 1.087673 1.098670 1.099946 1.104303 1.121894 1.137236 1.147643 1.157310 1.162865 1.172466 1.180676 1.196788 1.200982 1.213492 1.237860 1.259507 1.284257 1.292861 1.295003 1.321948 1.335039 1.391699 1.398390 1.422516 1.470504 1.486741 1.518864 1.687579 1.783365 1.801282 22.301979 22.320432 22.355314 22.521983 22.531767 22.553364 22.554710 22.560502 22.563202 22.586621 22.611940 22.612703 22.622371 22.647604 22.656058 22.669333 22.675229 22.680745 22.682918 22.768882 22.776420 22.784428 31.534347 41.481404 41.529721 41.577393 29.117724 29.116966 29.118977 22.045956 15.957897 15.954271 15.958260 15.958082 15.957731 15.954900 15.953981 15.953190 15.953376 15.955204 15.954902 15.955163 15.956097 15.956284 15.954969 15.956032 15.956110 15.956128 15.955871 15.954721 15.954548 15.955346 2.451022 2.465936 2.566469 1.858605 1.500062 1.501047 1.692399 1.661765 1.598702 1.669348 1.597202 1.607406 1.606586 1.658881 1.660278 1.608009 1.635328 1.644959 1.466639 1.428864 1.620211 1.499646 1.503249 1.293476 1.245834 1.132694 1.266735 1.480051 1.596059 1.184157 1.345822 1.237664 1.385110 1.396944 1.335073 1.275487 1.391834 1.277013 1.278188 1.211050 1.199604 1.277320 1.310583 1.434218 1.344133 1.398769 1.194879 1.326090 1.196158 1.114240 1.317412 1.550140 1.452713 1.495546 1.719805 1.763969 1.982907 1.575159 2.113064 2.010256 1.463397 1.478983 1.260675 1.259784 1.485421 1.650623 2.042964 1.716095 1.626619 1.542217 1.384188 1.399623 1.378840 1.441629 1.884829 1.915929 1.812331 1.544647 1.360210 1.553812 1.292089 1.379204 1.432480 1.391499 1.333363 1.355850 1.818495 1.142017 1.129501 1.238326 1.277146 1.255824 1.206531 1.327605 1.413981 1.232473 1.373597 1.302225 1.543665 1.325552 1.387058 1.267971 1.586374 1.418129 1.692058 1.527280 1.513764 1.305951 1.204093 1.428199 1.534461 1.137396 1.246664 1.329516 1.564541 1.368362 1.188624 1.226977 1.465789 1.330329 1.546379 1.469861 1.368884 1.544111 1.604513 1.365413 1.619151 1.682538 1.553963 1.631010 1.413158 1.691249 1.502989 1.905814 1.493047 1.869030 1.591804 1.885211 1.943467 1.959454 1.999189 1.741575 1.759898 1.686147 1.676713 1.877571 1.754078 1.883658 1.833615 1.970238 1.646855 1.690832 1.639556 2.089827 1.779244 2.152319 2.176384 1.904434 1.877277 1.980981 1.884004 2.360336 1.928143 2.153306 1.929897 1.940476 1.757474 1.673664 1.935485 1.878680 1.867386 2.004720 1.842426 1.828758 2.074976 2.598181 2.166950 3.410679 2.699814 2.131196 2.263731 2.328410 3.066065 3.044621 2.108162 2.382539 1.914389 2.003688 1.929946 2.151937 2.417174 2.193935 2.745290 2.614703 2.379650 2.348733 2.321533 2.397679 2.598550 2.317986 3.023274 2.744168 2.918537 2.878950 2.866126 2.816550 2.927762 2.929370 2.908493 2.923142 2.932756 2.865036 2.855357 2.939810 2.867090 2.699198 2.991168 2.749897 2.946457 2.955293 2.884050 2.967806 2.994476 2.884380 2.832313 2.704584 2.810577 2.828393 2.713827 2.697306 2.685535 2.765799 2.701010 2.749993 2.833105 2.757272 2.788377 2.878620 2.855370 2.886126 2.821172 2.883948 2.837528 2.799810 2.800988 2.918179 2.953629 2.976012 3.715569 2.924710 2.980924 4.871347 5.170723 5.293339 57.409036 57.408049 57.409653 57.407297 57.409786 57.403578 57.410553 57.410145 57.398036 57.405148 57.398879 57.401214 57.399567 57.391109 57.388889 57.385981 57.392229 57.396074 57.394443 57.391773 57.381123 57.381613 80.069160 105.850279 105.845641 105.840359 1.125354612761D+03 PT19178.100S Fri Mar 2 04:50:31 2018 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.285860 -0.293232 -0.449741 0.012979 0.217874 0.419440 0.127173 -0.440333 0.019342 -0.579583 -0.594664 -0.507736 -0.364028 -0.768088 0.465343 0.407051 -0.364435 -0.440698 -0.424557 -0.379135 -0.232233 -0.237525 -0.225960 -0.223667 -0.241725 -0.244168 0.214959 0.184481 0.256530 0.298277 0.253555 0.223249 0.273971 0.200707 0.216724 0.240359 0.242961 0.246617 0.250722 0.291806 0.234719 0.274556 0.339255 0.228958 0.230560 0.229556 0.232751 0.230669 0.232224 0.00000 -9.96490 -9.95843 -9.94895 -9.94829 -9.94803 -9.93698 -9.93144 -9.92965 -9.91800 -9.91146 -9.90744 -9.90696 -9.90564 -9.90514 -9.90478 -9.90470 -9.90428 -9.90313 -9.90003 -9.89903 -9.88767 -0.95056 -0.94753 -0.93160 -0.86683 -0.77780 -0.77542 -0.75515 -0.72011 -0.70141 -0.69112 -0.67352 -0.67133 -0.66693 -0.63503 -0.62343 -0.61025 -0.59405 -0.55365 -0.54549 -0.54383 -0.52994 -0.52553 -0.52187 -0.48228 -0.46763 -0.45895 -0.45815 -0.44993 -0.44647 -0.42820 -0.42566 -0.41654 -0.41268 -0.40878 -0.39513 -0.39222 -0.38917 -0.38154 -0.37817 -0.37152 -0.37062 -0.36839 -0.36709 -0.36178 -0.36137 -0.33832 -0.33561 -0.33031 -0.32010 -0.31736 -0.31647 -0.30536 -0.30104 -0.29873 -0.29150 -0.28845 -0.28099 -0.25165 -0.23687 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0.75573 0.51833 0.86851 0.91122 0.82458 0.18672 -0.03870 0.21204 1.17442 0.81414 0.75561 0.52010 0.85212 0.93725 0.81462 0.07219 0.14191 0.14608 1.17442 0.81416 0.75568 0.51596 0.85615 0.83271 0.91368 0.18842 0.20206 -0.02704 1.17442 0.81414 0.75581 0.51970 0.84257 0.82053 0.93821 0.08247 0.11762 0.15130 1.17443 0.81417 0.75678 0.53092 0.85720 0.92663 0.81439 0.12076 0.07517 0.16212 1.17442 0.81418 0.75559 0.52763 0.85147 0.82980 0.92095 0.14450 0.17042 0.05153 0.51383 0.27412 0.51412 0.30478 0.51112 0.22943 0.51315 0.22678 0.51758 0.22957 0.51628 0.28408 0.51103 0.25408 0.51321 0.28511 0.51133 0.28014 0.50648 0.24265 0.50586 0.24303 0.50656 0.26675 0.51599 0.25368 0.51070 0.20161 0.51624 0.25819 0.51186 0.21256 0.49018 0.17305 0.51615 0.25842 0.51605 0.25750 0.51630 0.25825 0.51593 0.25703 0.51603 0.25629 0.51595 0.25602 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295590 -0.285211 -0.454578 -0.004044 0.189785 0.418607 0.159340 -0.441858 0.005678 -0.535131 -0.568018 -0.441069 -0.346402 -0.765929 0.486531 0.390961 -0.407403 -0.397241 -0.390333 -0.401535 -0.227006 -0.228439 -0.226202 -0.216776 -0.232570 -0.240486 0.212050 0.181096 0.259449 0.260071 0.252845 0.199635 0.234895 0.201684 0.208529 0.250868 0.251109 0.226694 0.230322 0.287686 0.225568 0.275580 0.336777 0.225426 0.226453 0.225444 0.227031 0.227677 0.228032 0.00000 -3.55818611e-01 -3.99005485e-01 -1.21116164e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9044 -1.0142 -3.0785 3.3650 -137.3406 -157.6667 -140.1697 5.9394 11.0934 -2.4414 7.7184 -12.6077 4.8893 5.9394 11.0934 -2.4414 11.0529 -80.4140 -9.3639 11.9987 -35.9582 26.7847 -40.3134 -5.3732 12.8422 3.3586 -14065.9326 -4053.7205 -1170.2702 -16.1958 101.9460 -505.3779 267.0737 -378.3774 252.9882 -2697.0289 -2415.9886 -838.2279 -52.9013 -43.8702 -86.7134 0 -1131.0365773 6.868E-9 1.401E-5 5.7384503,-9.3735353,3.635085,4.4157756,8.2476736,-1.8151176 C01 [X(C22H23N1O3)] -0.3558186 -0.3990055 -1.2111616 @ -0.000034772 -0.000008302 0.000032871 0.000012889 0.000016248 -0.000012399 0.000006178 0.000016977 0.000000743 -0.000055876 0.000004767 -0.000034458 -0.000032782 0.000010559 -0.000013606 0.000016524 -0.000052393 -0.000003420 0.000025607 0.000048743 0.000001350 -0.000008152 -0.000006058 0.000011022 0.000021058 -0.000058711 0.000022255 0.000005114 -0.000006643 0.000007201 0.000033786 0.000047335 0.000026461 0.000023493 -0.000002106 -0.000029395 -0.000006176 -0.000011974 0.000001150 0.000022842 0.000003397 -0.000039453 0.000003360 0.000000648 -0.000001068 -0.000001309 -0.000002037 -0.000006334 -0.000004189 0.000005575 0.000002369 -0.000000562 -0.000001047 -0.000006451 -0.000000090 0.000004455 -0.000002014 0.000000351 0.000002063 0.000006029 -0.000001927 -0.000002619 -0.000000351 0.000003871 -0.000000657 0.000002789 -0.000001001 0.000001083 0.000004435 0.000001563 0.000002042 -0.000000479 -0.000001030 -0.000002153 -0.000000280 -0.000000147 -0.000002120 -0.000001866 -0.000000144 0.000002867 -0.000001271 -0.000003917 -0.000000205 -0.000001839 -0.000003136 -0.000003181 -0.000000746 -0.000003119 0.000003046 0.000001174 -0.000001266 -0.000003088 -0.000007233 0.000001273 -0.000003040 -0.000004317 -0.000007547 -0.000002854 0.000001624 0.000004380 0.000003896 0.000000410 -0.000002194 0.000001099 0.000002073 -0.000009386 -0.000008063 0.000009932 0.000002965 0.000007661 0.000010838 -0.000004563 -0.000001535 0.000012295 -0.000000871 -0.000002693 0.000000719 -0.000001737 0.000001362 0.000004765 0.000000731 -0.000000801 0.000002576 -0.000001279 -0.000000381 -0.000001314 0.000004659 -0.000007103 0.000003223 -0.000000875 -0.000000072 -0.000000498 -0.000000916 0.000000444 0.000000496 0.000000832 0.000000924 0.000000769 -0.000001082 0.000001369 -0.000000904 -0.000000428 0.000000745 0.000000407 -0.000001002 0.000002529 -0.000000281 326.24029999999976 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000267824 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15503.inp" -scrdir="/scratch/" chk=000267824-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267824 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000043 0.078552 0.024757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.773189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.4486309723 306 716 306 93 93 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 49 49 49 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 0 326.24029999999976 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380785 0.000000 3.285994 4.337394 0.000000 3.711981 4.645470 5.110800 0.000000 2.442979 3.114766 2.490992 2.854354 0.000000 3.726812 2.432706 3.488622 2.456244 1.423827 0.000000 1.411197 4.399430 3.220968 2.432348 1.420925 2.435488 0.000000 5.014449 1.475087 3.872368 3.812362 2.573579 1.511714 3.848272 0.000000 2.457650 5.017312 4.513394 1.368710 2.472775 2.810289 1.425853 4.319561 0.000000 2.857386 3.213748 1.492252 4.371071 1.517453 2.583128 2.537440 3.057929 3.854935 0.000000 4.158490 3.468525 4.671631 1.362516 2.432678 1.414698 2.749357 2.529284 2.345009 3.852431 0.000000 1.511450 6.396542 3.277033 4.555832 3.349928 4.606720 2.467859 5.820366 3.322102 3.527132 5.037718 0.000000 6.771102 1.468350 5.268601 5.983204 4.488546 3.757043 5.826778 2.437177 6.448948 4.349760 4.718988 7.705454 0.000000 2.920959 6.481919 5.622850 2.464593 3.864467 4.320806 2.561149 5.828953 1.510959 5.097534 3.717059 3.519034 7.926864 0.000000 2.441881 7.292107 3.839365 5.960092 4.453321 5.823500 3.717195 6.918105 4.678592 4.202107 6.401973 1.507721 8.535709 4.727347 0.000000 7.448305 2.437652 6.163322 6.961940 5.402637 4.866647 6.656718 3.768035 7.331438 5.102663 5.802402 8.512068 1.518940 8.738263 9.179047 0.000000 3.334339 8.502555 5.251627 6.745693 5.629405 6.972459 4.680024 8.164848 5.394798 5.509275 7.387985 2.544260 9.793841 5.055506 1.416888 10.367445 0.000000 3.233391 7.189654 3.432015 6.761689 4.716354 6.110843 4.382958 6.954542 5.581329 3.997428 6.951303 2.532607 8.279362 5.900772 1.419327 8.839669 2.447954 0.000000 8.726438 3.748986 7.141427 8.335526 6.690801 6.174222 7.987300 4.955371 8.711908 6.232662 7.136688 9.720446 2.536436 10.132118 10.307733 1.417754 11.523444 9.835558 0.000000 7.107498 2.769153 6.413052 6.768406 5.346957 4.962163 6.413052 4.229938 7.041019 5.140232 5.786769 8.332990 2.557380 8.330187 8.932018 1.415400 9.997618 8.680626 2.445150 0.000000 4.548481 9.475222 6.117309 8.090815 6.770613 8.159560 5.937746 9.263185 6.738299 6.426913 8.677367 3.842325 10.701443 6.407669 2.456957 11.156464 1.413186 2.829345 12.235318 10.750151 0.000000 4.472300 8.314884 4.646682 8.102148 6.030214 7.434391 5.704067 8.213903 6.886461 5.186689 8.306576 3.831821 9.333028 7.091827 2.454686 9.750776 2.824066 1.412077 10.658503 9.535389 2.448879 0.000000 9.581311 4.882622 8.190668 9.363341 7.724040 7.306138 8.944412 6.204602 9.681766 7.210839 8.237745 10.649613 3.840264 11.038728 11.123309 2.456852 12.269202 10.608555 1.412249 2.827455 12.886090 11.314181 0.000000 8.132453 4.176496 7.561110 8.001024 6.592858 6.314924 7.570766 5.641796 8.210668 6.287814 7.101190 9.398290 3.852759 9.412113 9.859209 2.452176 10.846053 9.543987 2.819899 1.414011 11.482097 10.258918 2.444123 0.000000 5.014542 9.392440 5.868251 8.692770 6.942323 8.362367 6.371346 9.285997 7.388650 6.292069 9.084913 4.345451 10.494198 7.311390 2.837797 10.875326 2.447837 2.450898 11.837026 10.538490 1.414325 1.415461 12.441487 11.209218 0.000000 9.319170 5.057729 8.381045 9.219679 7.685581 7.370183 8.764652 6.495903 9.463335 7.238552 8.226258 10.507185 4.358854 10.717999 10.920860 2.840345 11.958756 10.477342 2.449087 2.453770 12.536662 11.130315 1.414783 1.413597 12.149230 0.000000 5.869724 2.127433 4.876486 3.959261 3.473275 2.158799 4.591165 1.111476 4.768806 4.143689 2.597837 6.659027 2.683374 6.237265 7.853083 4.067723 9.068290 7.974506 5.171024 4.621560 10.222942 9.264203 6.449973 6.019162 10.311685 6.812823 0.000000 5.236147 2.118467 3.374139 4.514618 2.869364 2.183225 4.211672 1.114994 4.868496 2.954488 3.313607 5.798871 2.679895 6.362646 6.824302 4.091150 8.155126 6.704644 5.084881 4.784988 9.202213 7.942797 6.404433 6.168042 9.109918 6.868947 1.796055 0.000000 2.514188 3.904514 2.050836 4.834674 2.154602 3.399976 2.690857 4.004641 4.082369 1.100191 4.536342 3.304682 5.048761 5.114503 3.659291 5.543830 4.870046 3.387511 6.660838 5.347833 5.665055 4.452224 7.473772 6.328214 5.491058 7.330943 5.088719 4.011264 0.000000 3.894119 2.451915 2.148586 4.899284 2.174563 2.723612 3.432892 2.638622 4.625230 1.103975 4.115497 4.630636 3.392025 5.966536 5.242415 4.090182 6.544120 4.888771 5.159029 4.265213 7.383756 5.963285 6.159160 5.429232 7.134141 6.278330 3.744902 2.483430 1.801295 0.000000 5.254449 3.685900 5.556530 2.086068 3.435073 2.181881 3.846007 2.734822 3.315792 4.757039 1.097279 6.107270 4.710772 4.550509 7.488612 5.834143 8.472700 8.019257 7.108363 5.913795 9.770697 9.378144 8.232642 7.228018 10.177559 8.288566 2.334964 3.576812 5.505735 4.847364 0.000000 2.131233 7.086139 4.219966 4.469405 3.972817 5.056046 2.852873 6.383764 3.231297 4.448552 5.197255 1.107654 8.436973 3.018380 2.176641 9.306585 2.692292 3.432253 10.561079 9.106906 4.089777 4.608469 11.517934 10.199606 4.872426 11.357023 7.102980 6.431161 4.310780 5.545832 6.219454 0.000000 2.121648 6.011352 2.503512 4.572092 3.069853 4.241800 2.590571 5.297704 3.548530 3.115786 4.817701 1.104815 7.224767 4.066482 2.168125 8.154975 3.406572 2.695650 9.303793 8.158524 4.585053 4.081806 10.323183 9.302210 4.854466 10.326123 6.130355 5.101251 3.186010 4.178932 5.838581 1.816984 0.000000 6.951819 2.126258 4.929354 6.481075 4.684748 4.101115 6.092910 2.711860 6.852697 4.289432 5.211348 7.706955 1.113835 8.350150 8.471906 2.173900 9.796952 8.078123 2.745225 3.374567 10.655935 9.098416 4.118149 4.559772 10.342194 4.862301 3.067278 2.472670 5.059049 3.279660 5.276310 8.493725 7.102240 0.000000 7.418196 2.115895 6.027713 6.067632 5.046205 4.046260 6.331885 2.657633 6.748582 5.159177 4.743519 8.344218 1.114599 8.223724 9.298713 2.173779 10.549673 9.141815 2.950454 3.184588 11.534341 10.260196 4.245324 4.411500 11.403879 4.842777 2.418054 3.000021 5.938163 4.298088 4.477582 8.980123 7.839503 1.796134 0.000000 3.929048 6.868175 6.570480 2.564652 4.589696 4.783117 3.420979 6.244259 2.145796 5.926550 3.907624 4.619116 8.288452 1.101279 5.799022 9.065415 6.042406 6.974932 10.476640 8.595107 7.361518 8.142763 11.352251 9.643855 8.314076 10.979536 6.499000 6.904252 5.978308 6.698807 4.540549 4.090841 5.144952 8.819845 8.475929 0.000000 2.576518 6.796182 5.688627 3.326835 4.114129 4.832104 2.724991 6.328716 2.164679 5.126818 4.459188 3.259062 8.263135 1.102956 4.191727 8.934720 4.325785 5.408074 10.320378 8.408018 5.601968 6.472557 11.133379 9.387701 6.557330 10.714962 6.870072 6.844790 4.906341 6.040957 5.370765 2.832206 4.055028 8.683501 8.679021 1.809024 0.000000 3.302685 7.145286 5.773373 3.025374 4.358097 4.839078 3.073999 6.324205 2.169156 5.525565 4.244858 3.412052 8.559552 1.107636 4.655439 9.483606 4.924135 5.905214 10.852925 9.188048 6.311932 7.102207 11.829556 10.323479 7.278036 11.593195 6.707322 6.717459 5.609005 6.464810 5.041771 2.633799 3.883665 8.879835 8.835113 1.781302 1.785419 0.000000 3.456247 8.818423 5.846854 6.476281 5.843051 7.091449 4.695043 8.402693 5.124108 5.996809 7.296477 2.752257 10.177521 4.497060 2.177943 10.795094 1.097150 3.441330 12.019501 10.377276 2.179579 3.921210 12.786728 11.254822 3.442210 12.436143 9.224239 8.490714 5.431485 7.064721 8.352166 2.471418 3.732537 10.264111 10.856791 5.404238 3.739423 4.284141 0.000000 3.275686 6.417617 2.471815 6.497969 4.162935 5.497108 4.148217 6.170449 5.459375 3.230635 6.483374 2.722393 7.416226 6.046697 2.173918 8.030680 3.436809 1.096728 8.974534 8.005289 3.925993 2.186972 9.806516 8.924354 3.449682 9.786781 7.206171 5.812242 2.789154 4.039707 7.508748 3.750721 2.482761 7.128706 8.285191 7.116328 5.710278 6.090089 4.339943 0.000000 9.186460 4.132552 7.273978 8.718591 7.044362 6.465691 8.407127 5.107201 9.142614 6.549592 7.451488 10.060975 2.737327 10.608350 10.680990 2.183675 11.958358 10.160001 1.097949 3.441651 12.686494 11.005508 2.175157 3.917814 12.247951 3.441137 5.236640 5.045725 7.096254 5.460332 7.366915 10.900191 9.534621 2.587980 2.978177 10.986380 10.865083 11.249686 12.479180 9.229256 0.000000 6.221907 2.371806 5.931724 5.815462 4.554120 4.204779 5.501207 3.754901 6.056699 4.547665 4.938266 7.519589 2.752710 7.300335 8.178635 2.166647 9.192567 8.066108 3.430795 1.093593 10.007345 8.981369 3.920946 2.187895 9.911569 3.449642 4.208522 4.475299 4.713997 3.836338 5.146819 8.234880 7.428165 3.661917 3.363050 7.538185 7.368882 8.191910 9.498768 7.467389 4.337974 0.000000 3.974029 4.211836 0.990810 5.119465 2.726370 3.356680 3.623881 3.513065 4.745924 2.038308 4.522175 3.903746 5.007835 5.949748 4.637255 6.082825 6.046212 4.297882 7.007424 6.525920 6.965756 5.514152 8.166752 7.755100 6.742261 8.502544 4.409202 2.808003 2.880790 2.401366 5.280244 4.709631 2.977569 4.562259 5.650852 6.841703 6.183211 6.030148 6.574602 3.328256 7.009188 6.111143 0.000000 5.380775 10.432580 7.186975 8.797869 7.699427 9.066491 6.765414 10.227842 7.431126 7.444289 9.489029 4.721588 11.689104 6.911554 3.448653 12.112971 2.179096 3.925161 13.211128 11.638640 1.095817 3.442547 13.823853 12.326592 2.179973 13.410796 11.164893 10.216031 6.662150 8.407424 10.574985 4.789045 5.535796 11.685902 12.510284 7.786736 6.042067 6.786449 2.510103 5.021798 13.697374 10.865133 8.028540 0.000000 5.268095 8.498745 4.854098 8.818462 6.517800 7.884047 6.400544 8.490366 7.670496 5.465116 8.882526 4.707680 9.380972 8.012275 3.446647 9.725802 3.919953 2.176477 10.511352 9.578913 3.441819 1.095891 11.118024 10.236313 2.180084 10.991299 9.566869 8.127836 4.756015 6.086850 9.926118 5.563929 4.786660 9.053766 10.356191 9.064960 7.429480 8.056169 5.017099 2.519745 10.814540 9.138344 5.684110 4.348001 0.000000 10.585568 5.863306 9.020849 10.400078 8.715300 8.293551 9.966171 7.123195 10.729079 8.133584 9.243732 11.605642 4.711599 12.101625 12.041213 3.447398 13.204923 11.453350 2.176165 3.923323 13.778551 12.108127 1.095882 3.439114 13.265159 2.181118 7.328526 7.230724 8.406798 7.059640 9.206391 12.496690 11.238208 4.834858 5.034863 12.428290 12.200834 12.872689 13.761139 10.621899 2.499759 5.016780 8.958846 14.727401 11.839528 0.000000 8.150456 4.797239 7.985016 8.130878 6.868218 6.692479 7.681006 6.236915 8.265705 6.634250 7.379760 9.492082 4.730780 9.343957 9.891501 3.442211 10.765135 9.646047 3.915826 2.175508 11.358901 10.302438 3.438506 1.095944 11.142434 2.178740 6.646115 6.856851 6.524586 5.899991 7.559984 10.260338 9.523009 5.495787 5.283851 9.523167 9.228777 10.314789 11.130742 9.135617 5.013735 2.518659 8.284158 12.136096 10.329988 4.346911 0.000000 6.072164 10.299312 6.808552 9.764620 7.966713 9.389265 7.433243 10.264917 8.458161 7.237299 10.144087 5.441523 11.351082 8.353949 3.933872 11.650737 3.441321 3.443937 12.550877 11.290336 2.180182 2.182167 13.081327 11.872948 1.096076 12.762642 11.309262 10.068446 6.398761 8.016098 11.236081 5.949018 5.929793 11.174665 12.296565 9.335514 7.558950 8.328935 4.348002 4.356956 12.969819 10.708754 7.682540 2.511188 2.512348 13.865834 11.775121 0.000000 10.161146 6.121095 9.326793 10.168763 8.654517 8.393257 9.677967 7.570292 10.376495 8.177415 9.224886 11.372701 5.454608 11.577431 11.707571 3.936135 12.689000 11.237201 3.442601 3.447085 13.193694 11.802114 2.181753 2.181915 12.775343 1.095791 7.889904 7.952269 8.180548 7.244047 9.294321 12.232152 11.243160 5.937409 5.915473 11.817563 11.515431 12.484251 13.177931 10.590085 4.345851 4.357753 9.498102 14.032697 11.628241 2.514736 2.513381 13.328366 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:14,26,25,23,24,21,22,19,20,17,18,11,10,13,12,8,9,16,15,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:49OOON2C3C3C3CC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s4s7;s3s5;s4s6;s1;s2;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s8;s8;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2896354 0.0875941 0.0743953 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= 20503 NPrTT= 104811 LenC2= 16217 LenP2D= 49077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.69385743918 -1130.80023123416 -0.106373794980 -1131.00520911212 -0.204977877963 -1131.02658255867 -0.021373446543 -1131.03562227786 -0.009039719189 -1131.03629574458 -0.000673466721 -1131.03634765199 -0.000051907412 -1131.03635772282 -0.000010070827 -1131.03648381734 -0.000126094527 -1131.03649563932 -0.000011821976 -1131.03649389472 0.000001744597 -1131.03649596763 -0.000002072908 -1131.03649598962 -0.000000021989 -1131.03649599042 -0.000000000803 -1131.03649599056 -0.000000000135 -1131.03649599066 -0.000000000101 -1131.03649599 16 1.125355156786e+03 -6.893916512563e+03 2.508076228814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.57D+02 9.03D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.28D+02 2.25D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 4.09D-01 5.07D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D-04 6.67D-04. 104 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 2.10D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 2.48D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.53D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 703 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.208 3.851 261.076 39.883 4.980 197.693 484.280 18.344 480.771 104.888 18.991 386.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8137S Fri Mar 2 05:24:44 2018 -18.77850 -18.77527 -18.77257 -13.99915 -9.96588 -9.96489 -9.95843 -9.94895 -9.94829 -9.94802 -9.93697 -9.93143 -9.92965 -9.91800 -9.91143 -9.90744 -9.90695 -9.90563 -9.90514 -9.90478 -9.90470 -9.90428 -9.90313 -9.90002 -9.89901 -9.88767 -0.95056 -0.94754 -0.93160 -0.86682 -0.77779 -0.77541 -0.75515 -0.72011 -0.70140 -0.69111 -0.67352 -0.67133 -0.66693 -0.63503 -0.62343 -0.61025 -0.59405 -0.55364 -0.54548 -0.54382 -0.52993 -0.52553 -0.52187 -0.48227 -0.46762 -0.45895 -0.45814 -0.44993 -0.44647 -0.42820 -0.42566 -0.41654 -0.41268 -0.40877 -0.39513 -0.39221 -0.38917 -0.38154 -0.37817 -0.37152 -0.37062 -0.36839 -0.36708 -0.36178 -0.36137 -0.33832 -0.33561 -0.33030 -0.32009 -0.31736 -0.31647 -0.30536 -0.30104 -0.29873 -0.29150 -0.28845 -0.28099 -0.25165 -0.23687 -0.23197 -0.22819 -0.22746 -0.22331 -0.22266 -0.21736 -0.21397 -0.19694 -0.07178 -0.05466 -0.04190 -0.03841 -0.03494 -0.03476 0.02159 0.04409 0.06201 0.06899 0.08471 0.08847 0.09199 0.09658 0.09753 0.10389 0.10918 0.11390 0.12095 0.12839 0.13229 0.13351 0.13572 0.13684 0.14259 0.14448 0.14797 0.14868 0.15573 0.15803 0.16113 0.16592 0.17033 0.17465 0.17848 0.18260 0.18552 0.19196 0.19441 0.20106 0.20244 0.21213 0.21750 0.22365 0.22675 0.23576 0.23761 0.25019 0.25581 0.25959 0.26424 0.27134 0.27450 0.27620 0.27791 0.28225 0.28637 0.29639 0.29993 0.30223 0.30802 0.31093 0.31673 0.32347 0.32530 0.33100 0.33745 0.33862 0.34417 0.34686 0.35413 0.35545 0.36048 0.36375 0.36904 0.36914 0.37151 0.37717 0.38434 0.38783 0.39334 0.39731 0.39907 0.40251 0.40434 0.40591 0.41224 0.41516 0.41674 0.42144 0.42673 0.42962 0.43495 0.43928 0.44155 0.44797 0.45266 0.45935 0.47114 0.47623 0.48370 0.48704 0.49529 0.51270 0.51792 0.52441 0.53883 0.55301 0.55929 0.57625 0.58988 0.59814 0.60907 0.61547 0.61829 0.62985 0.63270 0.63833 0.65322 0.66153 0.66662 0.67426 0.67698 0.70787 0.71035 0.71955 0.72940 0.73796 0.75065 0.76624 0.77759 0.79173 0.81378 0.83017 0.85252 0.87184 0.88902 0.89382 0.89795 0.90558 0.91124 0.91599 0.92711 0.93796 0.93939 0.95267 0.96653 0.97212 0.98300 0.99526 1.00996 1.01626 1.01813 1.02591 1.03776 1.05288 1.06802 1.08768 1.09867 1.09998 1.10429 1.12191 1.13727 1.14766 1.15732 1.16285 1.17246 1.18067 1.19677 1.20099 1.21348 1.23788 1.25950 1.28429 1.29285 1.29499 1.32194 1.33505 1.39171 1.39838 1.42252 1.47057 1.48674 1.51888 1.68759 1.78337 1.80127 22.30199 22.32044 22.35532 22.52198 22.53178 22.55337 22.55471 22.56051 22.56320 22.58662 22.61194 22.61271 22.62238 22.64761 22.65606 22.66935 22.67523 22.68076 22.68293 22.76889 22.77643 22.78444 31.53435 41.48140 41.52973 41.57740 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.295565 -0.285258 -0.454591 -0.004141 0.190023 0.418642 0.158982 -0.442009 0.005972 -0.535082 -0.568090 -0.441211 -0.346321 -0.765943 0.486865 0.390903 -0.407526 -0.397293 -0.390173 -0.401446 -0.226958 -0.228524 -0.226316 -0.216788 -0.232569 -0.240413 0.212066 0.181105 0.259434 0.260052 0.252858 0.199639 0.234900 0.201710 0.208551 0.250872 0.251120 0.226695 0.230383 0.287610 0.225535 0.275453 0.336782 0.225393 0.226476 0.225505 0.227014 0.227685 0.227993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.295565 -0.285258 -0.117809 -0.004141 0.190023 0.418642 0.158982 -0.048837 0.005972 -0.015596 -0.315232 -0.006672 0.063940 -0.037255 0.486865 0.390903 -0.177143 -0.109684 -0.164638 -0.125994 -0.001565 -0.002048 -0.000811 0.010226 -0.004885 -0.012420 0.00000 -4.45109017e-01 -1.24414524e-01 -1.24074663e+00 3.07208133e+02 3.85057801e+00 2.61076208e+02 3.98826311e+01 4.97964380e+00 1.97692640e+02 -7.1476 -6.3630 -2.5532 -0.0003 -0.0003 0.0005 5.3275 13.1137 19.9726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7418 13.0290 19.9072 31.0729 40.0704 43.6675 57.0678 63.4727 92.8780 94.2741 104.3431 111.1556 113.5098 140.4125 159.4371 206.4739 217.1794 242.3727 248.4445 276.7444 291.2059 302.7876 327.9328 348.3371 348.8877 392.3044 400.9574 406.6677 424.4911 463.5104 469.7438 505.5727 515.1802 542.9973 560.7299 586.5636 615.9692 617.2695 618.9093 624.9696 692.1274 702.1085 708.3254 739.0482 752.9776 761.0474 785.7943 811.9398 828.9078 852.9461 856.4310 862.7097 878.4560 903.0938 911.2426 921.4447 928.6555 938.1219 942.9329 969.6136 979.2414 984.5151 985.8816 989.4464 990.2631 996.8615 1002.9507 1013.8278 1022.1482 1026.3667 1027.6255 1031.8779 1045.0929 1064.9294 1084.1848 1089.3329 1155.0778 1171.8456 1172.4434 1184.4404 1185.1675 1188.8395 1192.1843 1197.3725 1202.1579 1216.6793 1230.6887 1256.4837 1285.8684 1300.0533 1303.3678 1318.8291 1330.9478 1334.8122 1343.8077 1372.8392 1380.1256 1386.4825 1387.7750 1391.8083 1401.5700 1439.5011 1442.0902 1444.2661 1461.0212 1466.9227 1469.8707 1473.1309 1476.0393 1485.3301 1486.8446 1487.2186 1550.7503 1567.5227 1595.1219 1595.2898 1616.7496 1618.0627 2900.1276 2908.4609 2944.4918 2968.5222 2980.9062 2983.5053 3031.5507 3057.4870 3070.2284 3110.0197 3112.8017 3114.4691 3118.3638 3119.8433 3124.5081 3127.1830 3135.6226 3140.6052 3146.9347 3158.6116 3162.4551 3173.7823 3556.7830 3.9661 5.4146 4.4594 4.6908 4.0988 4.6606 3.8305 3.3951 5.2103 4.2248 1.0521 4.6583 3.9507 5.3444 4.8141 3.4183 4.4862 4.9935 3.7906 1.7467 3.6103 3.2532 2.0140 3.7772 1.6917 4.5490 2.8402 2.8589 5.2738 2.9022 3.9550 4.6805 3.5657 5.4951 5.5461 5.1842 6.3524 6.3069 5.1918 5.5808 5.3262 2.3099 1.8177 1.3897 2.3147 4.8661 3.6182 4.3004 4.0049 3.8253 1.2511 1.3373 2.9285 1.9375 1.3729 6.1613 2.5607 1.5138 2.2715 1.6353 1.3979 1.6767 1.4292 6.1683 5.6298 1.3862 1.3152 1.8254 3.2974 1.8748 2.1933 2.9597 1.5861 2.9253 1.6267 1.5301 1.3317 1.0538 1.0560 1.1157 1.2560 1.1121 1.1227 1.6969 1.7281 2.1462 2.5486 3.9579 1.5208 1.6468 1.4229 2.7378 1.2735 1.3470 1.4814 1.2261 3.1608 5.8844 1.3890 2.9498 1.8294 2.1367 2.1821 1.6515 1.3809 1.1383 1.1936 1.0903 1.1215 2.0885 1.4017 1.6791 6.6797 7.3668 6.1906 6.0991 6.0380 6.0552 1.0579 1.0595 1.1040 1.0977 1.0500 1.0497 1.0621 1.1063 1.0911 1.0877 1.1029 1.0919 1.0862 1.1008 1.0875 1.0867 1.0924 1.0930 1.0966 1.0980 1.1016 1.0970 1.0666 0.0000 0.0005 0.0010 0.0027 0.0039 0.0052 0.0074 0.0081 0.0265 0.0221 0.0067 0.0339 0.0300 0.0621 0.0721 0.0859 0.1247 0.1728 0.1379 0.0788 0.1804 0.1757 0.1276 0.2700 0.1213 0.4125 0.2690 0.2786 0.5599 0.3674 0.5142 0.7049 0.5576 0.9546 1.0274 1.0509 1.4201 1.4159 1.1717 1.2843 1.5033 0.6709 0.5373 0.4472 0.7732 1.6606 1.3163 1.6704 1.6213 1.6397 0.5407 0.5864 1.3315 0.9310 0.6717 3.0822 1.3011 0.7850 1.1899 0.9058 0.7898 0.9576 0.8185 3.5580 3.2527 0.8116 0.7794 1.1054 2.0298 1.1636 1.3646 1.8568 1.0207 1.9546 1.1266 1.0698 1.0468 0.8526 0.8553 0.9222 1.0394 0.9260 0.9402 1.4334 1.4714 1.8718 2.2743 3.6815 1.4815 1.6399 1.4241 2.8056 1.3291 1.4141 1.5762 1.3615 3.5472 6.6648 1.5761 3.3666 2.1174 2.6087 2.6737 2.0297 1.7367 1.4432 1.5194 1.3940 1.4397 2.7147 1.8257 2.1882 9.4644 10.6649 9.2805 9.1452 9.2988 9.3404 5.2425 5.2806 5.6393 5.6994 5.4971 5.5051 5.7513 6.0931 6.0597 6.1984 6.2963 6.2404 6.2234 6.3129 6.2553 6.2615 6.3280 6.3516 6.3982 6.4540 6.4912 6.5106 7.9496 0.0647 0.2383 0.1174 0.2032 0.1678 0.3549 1.0534 1.5164 0.1716 3.5788 0.2466 7.1847 11.6525 1.5302 1.4189 1.5052 0.3659 0.3803 1.7022 24.9709 10.7637 3.5254 35.4110 1.8043 70.4412 24.3276 0.5077 0.3645 0.4234 11.8118 4.4486 5.3952 2.3041 0.5427 6.5879 0.1755 0.1277 0.2741 4.4711 16.1834 6.4282 25.7766 48.9739 82.4010 86.7606 9.8329 4.2610 4.3264 47.4022 33.0619 0.2697 3.4763 22.1338 26.2159 13.7604 81.6599 9.5638 0.9245 0.7026 1.0430 0.3505 13.8994 2.4277 0.0780 0.0268 10.0864 0.2656 33.1448 143.1910 15.1825 6.0916 75.9333 9.5562 70.1796 10.7101 9.2302 55.3923 0.2824 0.1307 3.7217 32.9982 4.9974 2.0167 92.9285 32.0555 0.6981 14.3696 3.2810 9.3411 13.0747 48.9103 4.4059 0.8361 60.5801 44.6599 11.7010 29.0934 0.7824 29.2106 31.6610 5.3412 9.8452 9.3233 14.4902 15.9122 3.3704 21.0804 22.2188 5.5456 13.2192 12.6295 5.0277 2.8802 15.1102 1.5798 0.6322 0.1044 7.6991 19.9353 110.5850 47.2063 40.4575 8.4564 58.6977 24.7137 9.5517 13.7821 10.8561 1.2828 28.1872 6.1680 7.4831 2.6095 1.1843 11.6972 31.1358 27.2043 32.3866 34.2989 7.0620 7.1361 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.01 -0.01 0.04 0.01 -0.02 0.00 0.01 0.02 0.03 -0.04 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.02 -0.02 -0.01 0.03 0.00 0.01 0.02 -0.03 -0.02 0.02 0.01 0.01 0.03 -0.03 -0.01 -0.01 0.00 -0.01 0.04 0.02 0.02 0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 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