Gaussian 09 GINC-KIMIK2031 CBGUSER 000188172 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1651.inp" -scrdir="/scratch/" chk=000188172.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188172 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 24 12 21 24 4 6 8 5 25 26 7 27 28 7 9 29 30 10 12 11 13 11 31 32 14 33 34 35 15 17 16 18 19 21 20 36 22 37 20 38 39 23 23 40 41 42 43 44 1.2155 1.3766 1.4491 1.4993 1.4172 1.3969 1.5458 1.1088 1.1076 1.5506 1.102 1.1019 1.5034 1.3918 1.1045 1.1046 1.4139 1.4839 1.4153 1.4917 1.3877 1.0926 1.088 1.5037 1.1002 1.1001 1.0977 1.4327 1.3779 1.4202 1.4323 1.4253 1.4439 1.4209 1.0918 1.3721 1.0891 1.3745 1.0927 1.0882 1.3774 1.4222 1.0909 1.0833 1.094 1.0938 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 21 4 4 6 3 3 3 5 5 25 4 4 4 7 7 27 3 3 7 5 5 5 6 6 29 3 3 10 6 6 11 8 8 11 9 9 10 1 1 8 9 9 9 33 33 34 12 12 15 14 14 16 15 15 19 14 14 20 15 15 22 16 16 20 17 17 19 2 2 16 18 18 23 21 21 22 2 2 2 42 42 43 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 8 8 5 25 26 25 26 26 7 27 28 27 28 28 7 9 9 6 29 30 29 30 30 10 12 12 11 13 13 11 31 31 10 32 32 8 14 14 33 34 35 34 35 35 15 17 17 16 18 18 19 21 21 20 36 36 22 37 37 20 38 38 19 39 39 16 23 23 23 40 40 22 41 41 42 43 44 43 44 44 117.7931 111.0898 127.9031 121.0071 105.5331 110.9201 111.2304 112.4625 112.4623 104.3792 107.1656 110.7544 110.7727 110.8155 110.8169 106.5626 110.8443 120.836 128.3196 105.3667 111.321 111.3005 111.1848 111.1501 106.6071 117.7834 120.4283 121.785 118.119 121.2338 120.6472 121.2517 119.2893 119.459 121.0023 119.2745 119.7232 122.3653 120.2192 117.4067 111.105 111.163 112.899 107.0742 107.1484 107.1564 120.3366 118.8772 120.7568 118.0188 122.5977 119.3834 120.225 117.7895 121.9847 120.626 120.546 118.8278 120.62 118.873 120.5068 120.3281 118.2552 121.4164 120.037 118.9671 120.9946 112.0243 125.7456 122.2299 121.3726 120.5262 118.1011 118.6044 122.4736 118.9219 110.2729 110.2676 101.738 111.9588 111.0584 111.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 24 24 21 21 21 6 6 6 8 8 8 4 4 8 8 4 4 6 6 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 9 9 9 3 3 7 7 3 3 12 12 3 3 10 10 6 6 13 13 6 6 6 11 11 11 8 8 31 31 1 1 8 8 12 12 17 17 12 12 15 15 14 14 18 18 14 14 16 16 15 15 21 21 15 15 19 19 14 14 36 36 15 15 37 37 16 16 38 38 2 2 16 16 18 18 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 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 21 21 21 21 22 22 22 22 21 21 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 16 23 42 43 44 5 25 26 5 25 26 7 9 7 9 10 12 10 12 7 27 28 7 27 28 7 27 28 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 11 13 11 13 11 31 11 31 1 14 1 14 10 32 10 32 33 34 35 33 34 35 9 32 9 32 15 17 15 17 16 18 16 18 20 36 20 36 19 21 19 21 22 37 22 37 20 38 20 38 2 23 2 23 19 39 19 39 23 40 23 40 17 39 17 39 22 41 22 41 21 41 21 41 -179.0865 1.064 61.6347 -62.5139 179.5378 -0.2267 121.8328 -122.4629 179.7793 -58.1612 57.5431 0.1123 -179.7697 -179.8932 0.2247 179.7191 0.3653 -0.2744 -179.6282 0.2496 121.2332 -120.7465 -120.8111 0.1726 118.1928 121.6904 -117.3259 0.6943 -0.1874 -120.823 120.395 -121.1324 118.232 -0.55 120.7807 0.1452 -118.6369 0.0515 120.7762 -120.6296 179.9224 -59.3529 59.2413 -0.0395 179.9037 -179.899 0.0442 0.15 -179.8994 179.4945 -0.5549 5.3721 -175.7036 -173.9553 4.9689 -0.0851 179.946 179.9713 0.0024 -60.1679 58.9693 179.4267 119.774 -121.0889 -0.6315 0.0293 179.9981 -179.9212 0.0475 -106.5951 71.4461 74.4564 -107.5024 178.8834 -0.9911 0.8794 -178.9951 -179.1626 0.6765 -1.13 178.7091 -0.2193 -179.9067 179.6594 -0.028 179.7885 -0.0533 -0.0843 -179.9261 -0.1889 179.999 179.485 -0.327 -179.8042 0.0514 0.5143 -179.6301 0.7037 -179.6891 -179.1381 0.4691 0.1768 -179.8283 -179.9839 0.011 -0.0391 -179.6382 179.7669 0.1678 179.8704 -0.2813 0.0353 179.8836 -0.1515 179.9947 179.8535 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14482 LenP2D= 45584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00285 0.00875 0.01023 0.01044 0.01293 0.01384 0.01499 0.01589 0.01639 0.01699 0.01740 0.01744 0.01835 0.01935 0.01973 0.01983 0.02002 0.02008 0.02032 0.02041 0.02080 0.02101 0.02106 0.02112 0.02126 0.02166 0.02235 0.02256 0.02770 0.03081 0.03413 0.04235 0.05002 0.05227 0.05803 0.05894 0.07006 0.07182 0.07275 0.07315 0.08213 0.08367 0.09360 0.09983 0.10601 0.10961 0.14484 0.15899 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16031 0.16048 0.16052 0.16492 0.19915 0.21519 0.22054 0.22138 0.22571 0.23445 0.23574 0.23627 0.24184 0.24557 0.24852 0.24908 0.24990 0.25033 0.25223 0.26050 0.26618 0.26995 0.28907 0.30445 0.30711 0.32223 0.32571 0.32665 0.33099 0.33183 0.33236 0.33380 0.33466 0.33514 0.33663 0.33750 0.33870 0.33949 0.34008 0.34318 0.34370 0.34532 0.34614 0.34694 0.34725 0.35015 0.35038 0.35183 0.35648 0.37484 0.38467 0.38496 0.39190 0.39726 0.40539 0.40979 0.41538 0.42311 0.42700 0.44663 0.45898 0.46493 0.47582 0.47950 0.48563 0.49390 0.49454 0.50908 0.81291 RFO step: Lambda=-2.50861106D-07. 1 2 0.00100385 0.00000066 0.00000680 0.00000680 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.40784 2.65142 2.76690 2.87653 2.67863 2.68995 2.94603 2.09277 2.08440 2.94771 2.08568 2.09084 2.87979 2.67809 2.08954 2.09792 2.69340 2.82635 2.68632 2.86569 2.66042 2.06845 2.07181 2.86057 2.09175 2.09185 2.08449 2.73543 2.65488 2.74110 2.71641 2.70229 2.73186 2.68929 2.06907 2.63393 2.06457 2.64088 2.06595 2.06936 2.64416 2.69931 2.07023 2.06636 2.09231 2.09249 2.07826 2.05318 1.92333 2.25828 2.10156 1.80626 1.91001 1.97426 1.94969 1.98527 1.84034 1.83656 1.96464 1.91012 1.96642 1.90745 1.87801 1.92953 2.12364 2.22970 1.80198 1.96761 1.93738 1.97427 1.92296 1.86110 2.05832 2.11313 2.11011 2.05207 2.11596 2.11515 2.11391 2.08069 2.08850 2.11661 2.08060 2.08597 2.10572 2.07188 2.10366 1.94179 1.94285 1.94565 1.86153 1.88407 1.88448 2.16411 2.02601 2.09219 2.06177 2.14878 2.07175 2.09835 2.07613 2.10859 2.11725 2.06791 2.09800 2.10313 2.08968 2.09035 2.10016 2.06850 2.11441 2.09532 2.08855 2.09931 2.00109 2.16940 2.11267 2.12108 2.08935 2.07275 2.08115 2.11903 2.08296 1.94090 1.94117 1.83489 1.91306 1.91637 1.91611 -3.12862 0.00512 1.06236 -1.07512 3.13530 -0.28981 1.79081 -2.44621 2.85828 -1.34429 0.70187 0.00503 -3.11159 3.14081 0.02418 3.12417 0.04335 -0.01035 -3.09118 0.45214 2.60008 -1.59568 -1.60097 0.54697 2.63440 2.60129 -1.53395 0.55348 -0.44802 -2.58447 1.61200 -2.59482 1.55192 -0.53480 1.60161 -0.53484 -2.62155 0.28148 2.41348 -1.78859 -2.88698 -0.75499 1.32613 -0.01890 3.12098 -3.13093 0.00895 -0.00776 -3.13520 3.07318 -0.05426 0.36599 -2.84302 -2.71304 0.36114 0.00051 -3.14143 -3.13937 0.00187 -1.03772 1.03598 3.14135 2.10210 -2.10739 -0.00202 0.01282 -3.12842 3.14021 -0.00104 -2.27282 0.82364 0.93489 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0.00009 -0.00009 0.00019 0.00093 0.00106 0.00085 0.00098 0.00007 0.00012 -0.00013 -0.00008 0.00044 0.00050 0.00049 0.00065 0.00071 0.00069 0.00018 0.00013 -0.00010 -0.00015 -0.00187 -0.00163 -0.00201 -0.00177 0.00025 0.00041 0.00001 0.00017 -0.00018 -0.00016 0.00006 0.00008 -0.00016 0.00000 -0.00031 -0.00016 -0.00017 -0.00008 0.00000 0.00008 0.00023 -0.00002 0.00007 -0.00017 0.00009 0.00019 0.00024 0.00035 0.00002 -0.00003 0.00000 -0.00005 0.00015 0.00015 0.00006 0.00007 -0.00016 -0.00011 0.00009 0.00014 0.00006 0.00000 -0.00006 -0.00011 -0.00012 -0.00006 -0.00012 -0.00007 0.00019 -0.00013 -0.00018 -0.00016 0.00011 0.00008 0.00003 -0.00004 0.00006 -0.00012 0.00007 -0.00009 -0.00001 -0.00011 0.00009 -0.00003 0.00020 -0.00024 0.00009 -0.00012 -0.00011 0.00002 -0.00003 0.00006 0.00002 0.00003 0.00003 0.00002 0.00007 -0.00004 0.00005 0.00000 0.00013 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 0.00007 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00030 -0.00013 0.00007 0.00006 0.00016 -0.00024 0.00028 0.00001 0.00002 -0.00023 -0.00013 0.00006 0.00003 0.00009 0.00004 -0.00009 0.00000 0.00007 -0.00007 0.00008 -0.00006 0.00000 0.00001 0.00009 -0.00009 -0.00026 0.00048 -0.00022 -0.00003 -0.00004 0.00007 0.00022 -0.00008 -0.00014 -0.00006 0.00008 -0.00002 0.00010 -0.00030 0.00021 0.00005 0.00011 0.00010 -0.00003 -0.00012 -0.00013 0.00043 -0.00028 -0.00014 0.00009 -0.00007 -0.00002 0.00001 -0.00013 0.00011 0.00008 -0.00002 -0.00006 0.00010 -0.00006 -0.00003 -0.00004 -0.00007 0.00011 0.00001 -0.00012 0.00011 0.00013 -0.00032 0.00018 -0.00003 -0.00001 0.00004 -0.00010 -0.00002 0.00011 0.00005 -0.00003 0.00007 0.00002 -0.00005 -0.00006 0.00051 0.00033 0.00024 0.00020 0.00025 -0.00013 -0.00015 -0.00043 0.00016 0.00013 -0.00014 0.00010 0.00047 -0.00015 0.00021 -0.00026 -0.00035 0.00005 -0.00004 0.00010 0.00017 0.00011 0.00030 0.00036 0.00031 0.00057 0.00064 0.00058 -0.00001 -0.00004 0.00013 -0.00006 -0.00008 0.00009 -0.00003 -0.00005 0.00011 -0.00002 -0.00004 -0.00010 -0.00041 -0.00043 -0.00049 -0.00029 -0.00015 0.00013 0.00028 -0.00022 0.00001 -0.00010 0.00013 0.00043 0.00062 0.00034 0.00052 0.00012 0.00012 -0.00002 -0.00002 0.00051 0.00058 0.00056 0.00066 0.00073 0.00071 0.00014 0.00014 -0.00010 -0.00010 -0.00135 -0.00118 -0.00155 -0.00138 0.00013 0.00022 -0.00004 0.00005 -0.00004 -0.00007 0.00014 0.00011 -0.00014 -0.00002 -0.00023 -0.00011 -0.00015 -0.00011 -0.00006 -0.00002 0.00022 0.00002 0.00010 -0.00010 0.00003 0.00021 0.00015 0.00033 -0.00005 -0.00013 -0.00002 -0.00010 0.00016 0.00018 0.00012 0.00013 -0.00013 -0.00005 0.00008 0.00016 0.00008 0.00002 -0.00012 -0.00017 -0.00007 -0.00002 -0.00009 -0.00004 2.40803 2.65129 2.76672 2.87637 2.67874 2.69003 2.94606 2.09274 2.08446 2.94759 2.08574 2.09075 2.87978 2.67798 2.08963 2.09789 2.69359 2.82611 2.68641 2.86557 2.66031 2.06847 2.07178 2.86064 2.09177 2.09188 2.08452 2.73544 2.65495 2.74106 2.71646 2.70229 2.73199 2.68929 2.06907 2.63391 2.06459 2.64088 2.06593 2.06936 2.64405 2.69938 2.07023 2.06639 2.09231 2.09250 2.07829 2.05288 1.92320 2.25835 2.10162 1.80642 1.90976 1.97455 1.94969 1.98529 1.84011 1.83643 1.96470 1.91016 1.96652 1.90749 1.87791 1.92953 2.12371 2.22962 1.80205 1.96755 1.93737 1.97427 1.92304 1.86101 2.05806 2.11361 2.10989 2.05204 2.11592 2.11523 2.11413 2.08061 2.08836 2.11655 2.08068 2.08596 2.10582 2.07158 2.10387 1.94184 1.94296 1.94575 1.86150 1.88395 1.88434 2.16454 2.02573 2.09205 2.06186 2.14871 2.07173 2.09837 2.07600 2.10870 2.11733 2.06789 2.09794 2.10323 2.08962 2.09031 2.10013 2.06843 2.11452 2.09533 2.08843 2.09942 2.00122 2.16909 2.11285 2.12105 2.08934 2.07280 2.08105 2.11902 2.08307 1.94095 1.94114 1.83496 1.91309 1.91632 1.91605 -3.12811 0.00546 1.06261 -1.07492 3.13555 -0.28994 1.79066 -2.44664 2.85843 -1.34415 0.70173 0.00513 -3.11113 3.14065 0.02439 3.12392 0.04299 -0.01030 -3.09122 0.45224 2.60025 -1.59557 -1.60067 0.54734 2.63471 2.60187 -1.53331 0.55406 -0.44804 -2.58451 1.61213 -2.59488 1.55184 -0.53471 1.60158 -0.53489 -2.62144 0.28146 2.41343 -1.78869 -2.88739 -0.75542 1.32564 -0.01920 3.12083 -3.13079 0.00923 -0.00798 -3.13519 3.07308 -0.05413 0.36642 -2.84240 -2.71270 0.36166 0.00063 -3.14131 -3.13939 0.00185 -1.03720 1.03656 -3.14128 2.10276 -2.10666 -0.00131 0.01296 -3.12828 3.14011 -0.00114 -2.27417 0.82246 0.93335 -2.25321 3.14021 0.04457 0.04519 -3.05044 3.13021 -0.00379 -0.05435 3.09482 -0.00606 -3.13099 3.09164 -0.03329 3.11953 -0.01364 0.02415 -3.10902 -0.02527 3.13197 3.09934 -0.02660 -3.13038 0.01896 0.02798 -3.10587 0.02267 -3.11675 -3.12664 0.01713 0.00021 -3.13885 3.13338 -0.00568 0.01759 -3.12619 -3.14007 -0.00067 -3.12780 0.00307 0.00528 3.13614 -0.01526 3.13684 3.12383 -0.00726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.004092 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.692617e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 24 12 21 24 4 6 8 5 25 26 7 27 28 7 9 29 30 10 12 11 13 11 31 32 14 33 34 35 15 17 16 18 19 21 20 36 22 37 20 38 39 23 23 40 41 42 43 44 1.2742 1.4031 1.4642 1.5222 1.4175 1.4235 1.559 1.1074 1.103 1.5599 1.1037 1.1064 1.5239 1.4172 1.1057 1.1102 1.4253 1.4956 1.4215 1.5165 1.4078 1.0946 1.0964 1.5138 1.1069 1.107 1.1031 1.4475 1.4049 1.4505 1.4375 1.43 1.4456 1.4231 1.0949 1.3938 1.0925 1.3975 1.0933 1.0951 1.3992 1.4284 1.0955 1.0935 1.1072 1.1073 1.0998 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 4 4 6 3 3 3 5 5 25 4 4 4 7 7 27 3 3 7 5 5 5 6 6 29 3 3 10 6 6 11 8 8 11 9 9 10 1 1 8 9 9 9 33 33 34 12 12 15 14 14 16 15 15 19 14 14 20 15 15 22 16 16 20 17 17 19 2 2 16 18 18 23 21 21 22 2 2 2 42 42 43 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 8 8 5 25 26 25 26 26 7 27 28 27 28 28 7 9 9 6 29 30 29 30 30 10 12 12 11 13 13 11 31 31 10 32 32 8 14 14 33 34 35 34 35 35 15 17 17 16 18 18 19 21 21 20 36 36 22 37 37 20 38 38 19 39 39 16 23 23 23 40 40 22 41 41 42 43 44 43 44 44 117.6384 110.1989 129.3897 120.4103 103.4911 109.4354 113.117 111.7088 113.7475 105.4435 105.2273 112.5653 109.442 112.6677 109.2887 107.6019 110.5541 121.6758 127.7521 103.2456 112.736 111.0035 113.1172 110.1772 106.6331 117.9331 121.0734 120.9002 117.575 121.2357 121.1893 121.118 119.2149 119.6621 121.2731 119.2095 119.5174 120.6488 118.7101 120.5311 111.2562 111.317 111.4773 106.658 107.9492 107.9725 123.9944 116.0819 119.8736 118.1305 123.1159 118.7027 120.2267 118.9533 120.8131 121.3096 118.4825 120.2064 120.5004 119.7299 119.768 120.3306 118.5163 121.1468 120.0532 119.6651 120.2816 114.6539 124.2977 121.0468 121.529 119.7109 118.76 119.2409 121.4116 119.3447 111.2056 111.2209 105.1314 109.6103 109.8001 109.7849 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 24 24 21 21 21 6 6 6 8 8 8 4 4 8 8 4 4 6 6 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 9 9 9 3 3 7 7 3 3 12 12 3 3 10 10 6 6 13 13 6 6 6 11 11 11 8 8 31 31 1 1 8 8 12 12 17 17 12 12 15 15 14 14 18 18 14 14 16 16 15 15 21 21 15 15 19 19 14 14 36 36 15 15 37 37 16 16 38 38 2 2 16 16 18 18 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 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 21 21 21 21 22 22 22 21 21 24 24 24 4 4 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 16 23 42 43 44 5 25 26 5 25 26 7 9 7 9 10 12 10 12 7 27 28 7 27 28 7 27 28 6 29 30 6 29 30 6 29 30 5 29 30 5 29 30 11 13 11 13 11 31 11 31 1 14 1 14 10 32 10 32 33 34 35 33 34 35 9 32 9 32 15 17 15 17 16 18 16 18 20 36 20 36 19 21 19 21 22 37 22 37 20 38 20 38 2 23 2 23 19 39 19 39 23 40 23 40 17 39 17 39 22 41 22 41 21 41 21 -179.2566 0.2936 60.8689 -61.5997 179.6397 -16.6048 102.6061 -140.1577 163.7673 -77.0219 40.2143 0.2883 -178.2812 179.9549 1.3854 179.002 2.4835 -0.5931 -177.1116 25.9054 148.9735 -91.4257 -91.7287 31.3394 150.9401 149.0431 -87.8888 31.712 -25.6699 -148.0792 92.3608 -148.6724 88.9183 -30.6417 91.7652 -30.6441 -150.204 16.1279 138.282 -102.4789 -165.4118 -43.2577 75.9814 -1.083 178.8187 -179.389 0.5128 -0.4445 -179.6339 176.0803 -3.1091 20.9694 -162.8931 -155.4458 20.6917 0.029 -179.9908 -179.8728 0.1074 -59.4568 59.3574 -180.014 120.4414 -120.7444 -0.1158 0.7348 -179.2453 179.9206 -0.0595 -130.2231 47.1911 53.5655 -129.0202 179.9129 2.5411 2.5913 -174.7805 179.3503 -0.2136 -3.1219 177.3141 -0.339 -179.3913 177.1514 -1.9009 178.7448 -0.7752 1.3872 -178.1328 -1.4609 179.4473 177.5735 -1.5183 -179.359 1.0747 1.5944 -177.9718 1.3016 -178.5694 -179.1419 0.9872 0.003 -179.8531 179.5228 -0.3333 1.015 -179.1148 -179.9174 -0.0473 -179.2139 0.1744 0.3089 179.6973 -0.8701 179.7287 178.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899694 0.000000 2.849497 8.122738 0.000000 2.780398 9.007868 1.499337 0.000000 4.324441 10.361271 2.424591 1.545750 0.000000 4.264619 8.972582 1.417230 2.405361 2.428997 0.000000 5.043660 10.332126 2.405196 2.491691 1.550610 1.503377 0.000000 2.368621 6.814782 1.396902 2.602437 3.794313 2.449402 3.729642 0.000000 5.082690 8.699954 2.442892 3.722659 3.795567 1.391785 2.606139 2.850245 0.000000 3.639105 6.442118 2.406618 3.845391 4.777409 2.786292 4.276485 1.413917 2.439692 0.000000 4.806255 7.465066 2.785446 4.272490 4.780120 2.407672 3.852268 2.441481 1.415300 1.387723 0.000000 1.215482 6.153594 2.500580 3.071043 4.550762 3.808790 4.895202 1.483891 4.334053 2.532069 3.806732 0.000000 6.551246 9.866800 3.817624 4.909504 4.579232 2.513056 3.098948 4.341948 1.491732 3.803935 2.526016 5.825773 0.000000 2.361874 4.783877 3.841166 4.568897 6.028698 5.001007 6.240272 2.552910 5.208810 2.925912 4.312593 1.503728 6.660860 0.000000 3.381544 3.645514 4.566063 5.372865 6.763421 5.590582 6.870186 3.295752 5.638546 3.362726 4.636539 2.547609 7.012673 1.432748 0.000000 4.613319 2.338934 5.920265 6.765124 8.164388 6.887697 8.222142 4.593274 6.784379 4.425470 5.631685 3.832208 8.091742 2.445671 1.420163 0.000000 3.079941 4.953908 4.757551 5.430773 6.889596 5.887953 7.120257 3.504616 6.038597 3.742695 5.077359 2.482154 7.453607 1.377904 2.443474 2.805464 0.000000 3.707796 4.167162 4.383999 5.148606 6.396182 5.279105 6.460628 3.364742 5.360011 3.476080 4.534347 2.965344 6.654413 2.513008 1.432266 2.462573 3.765313 0.000000 5.021098 2.715939 6.555597 7.378530 8.823278 7.559812 8.912278 5.186098 7.443423 5.005517 6.239077 4.314075 8.758719 2.810918 2.467055 1.425325 2.421455 3.770432 0.000000 4.409512 4.090419 6.074783 6.817646 8.273930 7.134549 8.435325 4.752522 7.122291 4.725670 6.002143 3.800775 8.477122 2.431548 2.834578 2.428844 1.420912 4.266422 1.374494 0.000000 5.764237 1.376636 6.871904 7.735667 9.062811 7.730547 9.051963 5.614518 7.534188 5.330104 6.378918 4.999799 8.738348 3.757043 2.452262 1.443860 4.248897 2.796222 2.509276 3.759199 0.000000 5.034843 3.713720 5.588276 6.355581 7.501587 6.332814 7.484965 4.640806 6.278091 4.553458 5.425616 4.337345 7.429309 3.758845 2.436353 2.828489 4.879702 1.372063 4.253784 5.084518 2.407436 0.000000 5.953843 2.451104 6.754815 7.583845 8.797630 7.514317 8.752693 5.654233 7.334803 5.402147 6.309141 5.218275 8.462802 4.274413 2.842042 2.470498 5.099307 2.436598 3.773799 4.899233 1.377424 1.422212 0.000000 8.147572 1.449081 9.250391 10.138860 11.437964 10.025737 11.364169 7.994878 9.696399 7.568794 8.480931 7.412855 10.775562 6.116885 4.867047 3.686961 6.385299 5.086835 4.162139 5.536328 2.419770 4.281811 2.861775 0.000000 2.509199 9.191280 2.159759 1.108766 2.219995 3.170289 3.269620 2.943521 4.411149 4.247523 4.828490 3.060705 5.625705 4.530415 5.557787 6.883314 5.151025 5.591069 7.303978 6.568524 7.990537 6.881441 8.008600 10.408356 0.000000 2.578249 8.688233 2.162719 1.107553 2.219063 3.176417 3.274744 2.944318 4.419482 4.252743 4.836665 3.061747 5.635362 4.491299 5.114886 6.518350 5.484923 4.730012 7.249363 6.818147 7.385070 5.860723 7.131105 9.753339 1.750989 0.000000 4.793306 11.157771 3.187084 2.193377 1.101970 3.191365 2.198444 4.501129 4.502259 5.502989 5.505579 5.150933 5.181648 6.640565 7.524767 8.902152 7.342983 7.295550 9.436729 8.755130 9.893155 8.461003 9.720638 12.293795 2.359893 2.940173 0.000000 4.830747 10.738835 3.183808 2.193565 1.101911 3.188867 2.198417 4.496333 4.500413 5.499408 5.503269 5.149113 5.181274 6.610517 7.197024 8.616410 7.580182 6.648607 9.390298 8.942321 9.401981 7.641875 9.000206 11.734572 2.946076 2.359767 1.766588 0.000000 5.789517 10.694576 3.162795 3.255348 2.206714 2.163342 1.104459 4.413835 2.958767 4.835867 4.263950 5.605958 3.111367 6.899976 7.347120 8.697579 7.894762 6.741119 9.514985 9.166078 9.384605 7.616016 8.932279 11.623887 4.171436 3.787561 2.935218 2.343784 0.000000 5.753685 11.110705 3.161580 3.252231 2.206533 2.162986 1.104561 4.413560 2.957636 4.834625 4.262171 5.602535 3.110098 6.923406 7.663902 8.975919 7.661142 7.376631 9.555200 8.977366 9.872497 8.434962 9.654573 12.184209 3.776178 4.172154 2.343470 2.937289 1.771220 0.000000 3.955657 5.522232 3.398355 4.756478 5.809434 3.878860 5.368270 2.169011 3.424773 1.092638 2.147335 2.747455 4.672523 2.533924 2.790349 3.600162 3.197791 3.191125 4.096170 3.930367 4.517230 4.173606 4.771292 6.679515 5.049958 5.054401 6.516459 6.512576 5.911960 5.910768 0.000000 5.754629 7.470474 3.873388 5.359519 5.807444 3.393276 4.757846 3.423037 2.166259 2.146303 1.087974 4.677019 2.728289 4.923508 5.087960 5.875943 5.579515 5.023815 6.437298 6.307335 6.499806 5.734722 6.454239 8.406839 5.899636 5.908871 6.514269 6.512507 5.064629 5.062410 2.464521 0.000000 6.929766 10.712249 4.177622 5.097321 4.574822 2.839793 3.081584 4.850443 2.148890 4.447990 3.253629 6.306045 1.100232 7.230968 7.750883 8.847218 7.905998 7.502895 9.404768 8.985014 9.599813 8.371354 9.405296 11.686730 5.683837 5.961092 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5.029961 4.144444 5.260733 2.626043 4.367674 2.917817 3.808081 2.740846 5.675454 2.782651 2.194887 3.477358 4.174542 1.092524 4.684910 4.958189 3.933335 2.156019 3.448279 6.209237 4.985638 3.855725 6.051881 4.797397 5.672858 6.168430 3.073702 4.476338 6.515862 5.810700 6.033231 4.874076 0.000000 6.130219 2.380166 7.760295 8.571882 9.927223 8.765018 10.123688 6.387074 8.653358 6.211652 7.434293 5.456229 9.975505 3.946311 3.477829 2.175494 3.443394 4.658108 1.093251 2.174549 2.707205 4.888740 4.101649 3.757987 8.796876 8.199691 10.789975 10.020972 10.797823 10.709252 5.293106 7.583073 10.689370 10.526396 9.939102 4.350567 5.623151 0.000000 4.967054 4.802553 7.109494 7.734130 9.235097 8.244141 9.502270 5.816657 8.330704 5.923989 7.243054 4.660074 9.734507 3.448713 3.961459 3.448229 2.183344 5.396546 2.166910 1.095059 4.664084 6.190844 5.902859 6.234631 7.646935 7.449535 9.932635 9.568875 10.365517 9.879654 5.160460 7.572167 10.224507 10.430090 9.838419 2.516014 6.036696 2.515164 0.000000 6.083196 4.648229 5.667068 6.480744 7.051559 6.125200 7.168471 4.989875 6.025180 4.828268 5.381427 5.122659 7.005539 4.690504 3.450476 3.937978 5.905497 2.157886 5.367264 6.193902 3.423760 1.095518 2.178612 4.945076 7.386088 6.107353 8.091737 6.560744 7.284238 8.166603 4.698543 5.661559 8.020991 6.926838 7.118872 6.828221 2.479216 5.964412 7.269963 0.000000 7.388435 2.768980 7.608670 8.502227 9.298267 8.189586 9.394782 6.609230 7.929431 6.251664 6.967945 6.404890 8.930852 5.410414 3.963519 3.476512 6.206013 3.440620 4.676250 5.908812 2.179075 2.183331 1.093472 2.567663 9.264819 8.081003 10.331511 8.910628 9.605659 10.317995 5.699264 7.014533 9.948903 9.010353 8.845639 7.280957 4.332388 4.815407 6.834032 2.491402 0.000000 8.588674 2.131317 9.427192 10.225791 11.202668 10.186635 11.424945 8.295865 9.985569 8.021737 8.918526 7.754299 11.079560 6.486000 5.171177 4.110934 6.851494 5.184340 4.738971 6.105223 2.772950 4.218618 2.859114 1.107201 10.861022 9.694680 12.184297 10.866846 11.745539 12.303801 7.301763 8.952712 12.055103 11.250248 10.975876 7.925534 6.200840 4.375027 6.767588 4.726157 2.362648 0.000000 8.781077 2.131581 9.266495 10.289841 11.219461 9.849963 11.194124 8.074102 9.406283 7.498476 8.228039 7.766397 10.368683 6.500208 5.178300 4.121999 6.888151 5.198578 4.764363 6.144714 2.778397 4.233924 2.865561 1.107299 10.922957 9.940250 12.259245 10.965232 11.475096 12.017736 6.680072 8.054696 11.356088 10.607207 10.099523 7.972368 6.220797 4.399772 6.815549 4.746780 2.364539 1.809683 0.000000 9.206536 2.047920 10.193550 11.105382 12.189494 10.952786 12.301563 8.926530 10.627211 8.500162 9.412334 8.342004 11.713520 6.928891 5.766643 4.445184 6.998431 6.123107 4.615324 5.977796 3.328870 5.367232 3.945608 1.099766 11.627889 10.663682 13.175875 11.987036 12.696434 13.087568 7.614420 9.318648 12.646017 12.025179 11.499040 8.036484 7.204708 3.908058 6.419563 6.041320 3.661760 1.805636 1.805548 0.000000 0.4735099 0.1289573 0.1159203 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14451 LenP2D= 45346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.072932632600 -999.209954337676 -0.137021705076 -999.363442358678 -0.153488021002 -997.166058153640 2.197384205038 -999.186865273541 -2.020807119901 -999.443779964511 -0.256914690970 -999.456267578663 -0.012487614152 -999.458433968544 -0.002166389881 -999.458624775424 -0.000190806881 -999.458643322994 -0.000018547569 -999.458455093424 0.000188229570 -999.458454211952 0.000000881472 -999.458456031414 -0.000001819462 -999.458456191828 -0.000000160414 -999.458456285861 -0.000000094033 -999.458456290035 -0.000000004174 -999.458456290342 -0.000000000307 -999.458456290404 -0.000000000061 -999.458456290399 0.000000000005 -999.458456290 19 9.955501668973e+02 -6.173361312665e+03 2.255018911274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98691046e-02 -1.55067934e+00 -4.29855342e-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 8 8 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 -0.015646888 0.077006946 -0.014181912 0.008050557 -0.000735141 0.005821659 -0.014595065 -0.000833938 -0.004635852 0.002837420 0.013115018 -0.000348192 -0.006294555 0.004565886 -0.003500634 0.005941402 0.016892653 -0.001604080 -0.008249674 -0.003496509 -0.002029182 0.007991653 -0.002060258 0.002672371 0.005105199 -0.011219453 0.004217351 0.013685331 0.000538898 0.004744252 -0.004129495 -0.005930298 0.000109581 0.014820258 -0.066656082 0.013898540 -0.007282872 -0.008058910 -0.000709504 -0.004040899 -0.002728908 -0.010547238 -0.008011550 0.000905107 -0.001440884 0.006499315 -0.003231422 -0.003847602 0.002781673 0.005853339 0.014290919 -0.012313380 0.007627467 0.006245737 0.016088280 -0.009310673 -0.006509101 -0.007995404 0.007464658 0.009583106 -0.003111775 0.007844325 0.018673395 0.005430721 -0.006530553 -0.011923049 -0.003501215 -0.002024905 -0.009445240 0.004169119 0.003069425 0.012573583 0.000344515 -0.001410124 -0.002138142 -0.000213750 0.000180619 0.001324270 -0.001039270 0.000703841 0.000414405 -0.000543629 0.000342345 -0.001334094 -0.001813943 -0.001961007 -0.001070310 -0.002278141 -0.001571708 0.000396939 0.001254326 -0.000006042 0.000693662 0.000777141 -0.005173844 0.001522009 -0.004730113 0.000917790 0.001308723 -0.002885262 -0.000167650 -0.004080810 0.002870677 -0.002416418 0.001548208 -0.002848995 0.001076954 0.000344397 -0.002663430 0.000554848 -0.002230588 0.000079214 0.000058947 0.000276312 0.002088199 0.000697554 0.004287516 -0.001803191 -0.000345936 -0.002822217 0.005328900 -0.003350390 -0.003325938 0.003685979 0.001407753 -0.007881791 0.000410383 -0.007675146 -0.004704306 0.005752231 -0.003929057 -0.004636270 0.077006946 0.010872555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.473197706787 -999.473689531913 -0.000491825127 -999.473688505666 0.000001026247 -999.473690951498 -0.000002445832 -999.473686596884 0.000004354614 -999.473686323573 0.000000273311 -999.473686907395 -0.000000583821 -999.473687294762 -0.000000387367 -999.473687328486 -0.000000033725 -999.473687332516 -0.000000004029 -999.473687332611 -0.000000000095 -999.473687332687 -0.000000000076 -999.473687332716 -0.000000000028 -999.473687333 13 9.943711017197e+02 -6.132723210821e+03 2.235377512447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.798842 -18.742067 -9.979705 -9.968533 -9.956291 -9.923063 -9.919577 -9.918397 -9.914372 -9.911313 -9.911002 -9.908929 -9.907116 -9.906795 -9.905863 -9.905718 -9.905449 -9.905199 -9.902232 -9.898351 -9.898017 -9.896255 -9.891410 -9.887886 -0.974761 -0.935250 -0.796035 -0.793067 -0.747738 -0.736530 -0.717303 -0.704342 -0.676795 -0.666450 -0.648036 -0.635005 -0.634359 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13254 0.85914 0.97390 0.88528 1.31730 1.07131 0.97263 0.40730 0.23447 0.35937 1.13231 0.85938 0.94325 0.90014 1.00273 1.24288 1.18756 0.20419 0.41627 0.38599 1.17442 0.81364 0.75478 0.46318 0.89147 0.90559 0.77286 -0.05524 0.00139 0.13809 1.17426 0.81417 0.72444 0.64125 0.88292 0.89259 0.90001 0.15751 0.15061 0.18370 1.17432 0.81422 0.72266 0.64114 0.88372 0.86316 0.90162 0.15973 0.12005 0.17729 1.17438 0.81372 0.74996 0.46294 0.87366 0.91950 0.79606 0.02163 -0.09325 0.17119 1.17427 0.81419 0.72180 0.64959 0.89370 0.87290 0.90598 0.15779 0.12582 0.21688 1.17432 0.81378 0.74487 0.49224 0.89114 0.90690 0.81933 -0.02040 -0.15204 0.15749 1.17441 0.81385 0.75522 0.43605 0.88848 0.90890 0.77484 -0.05005 -0.15543 0.13457 1.17439 0.81392 0.75370 0.56338 0.92017 0.90910 0.77857 0.16020 0.05554 0.23273 1.17438 0.81403 0.74986 0.55356 0.89139 0.93069 0.79623 0.09915 0.21943 0.23147 1.17459 0.81361 0.78283 0.42707 0.91723 0.86248 0.69422 0.10007 0.06800 0.21669 1.17419 0.81429 0.72289 0.72918 0.90940 0.90038 0.92344 0.20757 0.20204 0.23111 1.17433 0.81376 0.74953 0.45367 0.88983 0.82555 0.89090 -0.12583 0.08454 -0.00610 1.17436 0.81370 0.75037 0.49060 0.89709 0.80462 0.89714 -0.20506 0.14446 -0.01921 1.17430 0.81377 0.74822 0.48004 0.90146 0.82650 0.89325 -0.15450 0.13841 0.00672 1.17440 0.81398 0.75487 0.56625 0.91351 0.79835 0.89356 0.11705 0.20978 0.16022 1.17433 0.81397 0.74874 0.55542 0.93444 0.81265 0.88206 0.19238 0.21327 0.08064 1.17438 0.81396 0.75353 0.57474 0.94288 0.79384 0.87395 0.18588 0.17593 0.11866 1.17439 0.81412 0.75216 0.53350 0.90144 0.80967 0.90206 0.00095 0.18758 0.16035 1.17444 0.81378 0.77111 0.36232 0.76346 0.84358 0.92356 -0.02453 0.14570 0.06037 1.17440 0.81408 0.75271 0.53842 0.89670 0.79854 0.91102 0.01246 0.19833 0.15560 1.17429 0.81411 0.74265 0.55319 0.91229 0.84007 0.89202 0.09754 0.25487 0.12777 1.17435 0.81431 0.74861 0.68620 0.85211 0.89991 0.88220 0.15938 0.15539 0.15999 0.50868 0.24641 0.51079 0.24249 0.51525 0.26388 0.51478 0.26742 0.51346 0.26678 0.51054 0.25988 0.51513 0.22319 0.51649 0.24971 0.50730 0.26025 0.50748 0.26211 0.51167 0.25737 0.51361 0.22239 0.51598 0.22309 0.51270 0.21103 0.51577 0.25291 0.51630 0.25954 0.51568 0.24202 0.51131 0.26480 0.51145 0.26596 0.51299 0.24202 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 O O 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 -0.213238 -0.274709 0.139812 -0.521464 -0.457907 0.110204 -0.532919 0.172364 0.319147 -0.361699 -0.460186 -0.056777 -0.814482 0.249820 0.251935 0.171839 -0.401973 -0.407892 -0.407750 -0.236219 0.166207 -0.252263 -0.408789 -0.532456 0.244909 0.246715 0.220870 0.217807 0.219765 0.229578 0.261678 0.233800 0.232449 0.230405 0.230961 0.263996 0.260930 0.276268 0.231321 0.224165 0.242298 0.223891 0.222596 0.244992 0.00000 2.80980902e-01 -1.63501863e+00 -7.97923523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7142 -4.1558 -2.0281 4.6791 -107.5152 -142.3868 -133.2729 -3.5898 -0.8942 2.7486 20.2098 -14.6618 -5.5479 -3.5898 -0.8942 2.7486 111.0180 -14.5222 -49.4835 16.2916 -53.9295 -61.6228 38.4701 15.9405 -25.8390 26.7559 -8338.7578 -1907.5888 -1306.3543 -167.6657 -403.3266 164.5209 -280.4131 -202.0130 -160.7736 -1777.7831 -1767.0265 -522.1733 25.9653 -92.1319 53.1070 0 -999.4736873 4.326E-9 4.187E-5 15.0254567,-10.9007142,-4.1247426,-2.6689294,-0.664844,2.0435232 C01 [X(C22H20O2)] 0.2809809 -1.6350186 -0.7979235 @ 0.000005651 0.000114631 0.000017145 -0.000019266 -0.000032747 -0.000062718 -0.000001043 0.000035351 0.000005864 0.000001971 -0.000103954 0.000000834 -0.000013682 -0.000019886 -0.000021516 -0.000026334 -0.000080620 -0.000019109 0.000037755 0.000036964 0.000044605 0.000050443 0.000213881 0.000004757 -0.000084684 0.000032221 -0.000013688 -0.000059793 -0.000100998 -0.000030963 0.000097016 -0.000005041 0.000031970 -0.000052212 -0.000186038 0.000033033 0.000048715 0.000074363 0.000001818 -0.000001952 -0.000007146 -0.000085784 0.000071742 0.000006007 0.000061646 -0.000040439 0.000031052 0.000041895 -0.000014039 0.000000306 0.000013333 0.000014827 -0.000018633 -0.000016723 0.000006952 0.000025941 0.000023618 0.000027768 -0.000022392 0.000003089 0.000018131 -0.000046301 -0.000051130 -0.000054914 0.000020784 -0.000003584 0.000094461 -0.000008491 0.000043881 -0.000069721 0.000044565 0.000007175 0.000018489 -0.000005464 0.000004852 -0.000001206 0.000036849 0.000008868 -0.000013482 0.000018597 0.000001215 -0.000014644 0.000013086 0.000027683 -0.000010385 -0.000008755 -0.000020947 -0.000002485 -0.000002813 -0.000009363 0.000009261 -0.000006719 0.000003558 0.000001814 0.000008382 -0.000006804 -0.000011067 -0.000009042 -0.000002839 -0.000004808 -0.000018157 -0.000012057 -0.000014563 -0.000016955 -0.000003893 0.000006899 -0.000006702 0.000013896 -0.000016549 0.000003309 0.000007281 -0.000006619 -0.000012846 -0.000013385 -0.000015197 0.000005067 0.000004019 0.000000240 0.000008923 -0.000005991 0.000016468 -0.000001553 -0.000008720 0.000005616 0.000003280 -0.000003868 -0.000001236 -0.000002711 -0.000003289 0.000016103 -0.000009594 -0.000009665 296.2341999999998 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000188172 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2583.inp" -scrdir="/scratch/" chk=000188172-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188172 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000287 0.000057 0.072789 0.025973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.242902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.5009040279 280 656 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 296.2341999999998 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.172216 0.000000 2.913052 8.205442 0.000000 2.911609 9.104497 1.522194 0.000000 4.464778 10.240241 2.419652 1.558973 0.000000 4.312394 9.031546 1.417470 2.411700 2.417603 0.000000 5.116539 10.379708 2.418333 2.478099 1.559862 1.523918 0.000000 2.409029 6.921319 1.423459 2.663335 3.806645 2.465388 3.767185 0.000000 5.134063 8.793881 2.475344 3.763115 3.796174 1.417182 2.641066 2.882419 0.000000 3.662504 6.581737 2.440993 3.908680 4.783909 2.808897 4.320327 1.425285 2.465885 0.000000 4.841295 7.600264 2.820165 4.325960 4.778438 2.427821 3.889141 2.467272 1.421539 1.407835 0.000000 1.274173 6.295646 2.541824 3.163563 4.603283 3.840386 4.951014 1.495642 4.376653 2.541229 3.836380 0.000000 6.620423 9.978022 3.867054 4.954435 4.587477 2.556738 3.137929 4.398848 1.516456 3.857822 2.559911 5.892741 0.000000 2.401675 4.883145 3.901443 4.639182 6.032521 5.069041 6.311805 2.613172 5.316858 3.031793 4.435376 1.513751 6.799060 0.000000 3.610617 3.734120 4.542926 5.395179 6.609276 5.537789 6.828358 3.281406 5.604200 3.353308 4.621375 2.614770 6.998060 1.447526 0.000000 4.799811 2.398053 5.964875 6.825213 8.059378 6.920683 8.251869 4.652260 6.855586 4.523795 5.734991 3.910174 8.188556 2.485816 1.450527 0.000000 2.907128 5.032992 4.951732 5.574673 7.061013 6.139757 7.357401 3.695667 6.368652 4.042394 5.429288 2.476932 7.833956 1.404901 2.468793 2.832408 0.000000 4.101556 4.241329 4.259237 5.122272 6.081010 5.068797 6.277872 3.264180 5.128153 3.311153 4.318515 3.080124 6.423244 2.536773 1.437463 2.484574 3.801997 0.000000 5.060821 2.764028 6.683702 7.481346 8.845416 7.720767 9.059663 5.319732 7.677808 5.233392 6.510478 4.363120 9.042419 2.853202 2.497466 1.429990 2.443404 3.796344 0.000000 4.290145 4.161226 6.263890 6.950866 8.413644 7.390459 8.672807 4.938395 7.472578 5.040722 6.385679 3.811658 8.891052 2.465147 2.866496 2.452796 1.423112 4.301675 1.397495 0.000000 6.045001 1.403070 6.882953 7.780577 8.870363 7.701605 9.020458 5.649175 7.523782 5.373242 6.402881 5.108130 8.737367 3.805783 2.494823 1.445639 4.277625 2.841031 2.500520 3.776461 0.000000 5.471757 3.758248 5.463615 6.328856 7.121908 6.094944 7.263893 4.558723 6.000716 4.392712 5.176901 4.473527 7.125814 3.800264 2.458214 2.842577 4.924481 1.393817 4.272056 5.121866 2.439437 0.000000 6.328368 2.477695 6.682607 7.578964 8.473415 7.356797 8.598446 5.619736 7.161138 5.326827 6.170426 5.339881 8.271078 4.317083 2.870430 2.476727 5.135404 2.462791 3.781111 4.928510 1.399231 1.428413 0.000000 8.463388 1.464181 9.283975 10.197517 11.223918 10.011617 11.334326 8.064120 9.703538 7.652127 8.536788 7.556824 10.782334 6.212754 4.946538 3.745370 6.472074 5.143027 4.227353 5.624088 2.453246 4.301808 2.874221 0.000000 2.821063 9.595009 2.159944 1.107448 2.221272 3.021869 3.012260 3.096988 4.307495 4.346636 4.820605 3.371111 5.469372 4.876782 5.866165 7.241128 5.569653 5.833729 7.706882 6.987681 8.331404 7.122602 8.288364 10.777998 0.000000 2.590583 8.685161 2.202750 1.103016 2.243215 3.293566 3.422397 2.950645 4.569612 4.309016 4.950480 3.013096 5.828183 4.369218 5.050946 6.449505 5.319762 4.763836 7.125389 6.647204 7.372100 5.941674 7.167294 9.758793 1.758877 0.000000 5.038661 11.210545 3.358530 2.229140 1.103692 3.356769 2.231204 4.731922 4.715631 5.763595 5.754854 5.391777 5.368506 6.864937 7.546622 8.989894 7.788274 7.089661 9.701492 9.173794 9.853397 8.154414 9.495800 12.224149 2.455277 2.805552 0.000000 4.880576 10.103145 2.926701 2.191540 1.106427 2.925725 2.190333 4.183833 4.182351 5.121735 5.121402 4.934181 4.917894 6.246115 6.611087 8.046916 7.391514 5.881564 8.962957 8.679047 8.711497 6.772226 8.167731 10.982332 3.079761 2.437092 1.783500 0.000000 6.071613 10.844185 3.292598 3.413351 2.233618 2.206384 1.105738 4.557791 2.935067 4.930955 4.286060 5.810868 2.983437 7.089180 7.433862 8.839488 8.220672 6.707871 9.756462 9.487459 9.469764 7.533953 8.902925 11.692482 4.059620 4.221939 2.803298 2.415212 0.000000 5.533970 11.138263 3.037556 3.011502 2.215183 2.172995 1.110173 4.330350 3.077926 4.833079 4.335314 5.475700 3.352225 6.878538 7.546251 8.950237 7.785890 7.141415 9.641455 9.131420 9.810254 8.193195 9.485073 12.153810 3.164559 4.060965 2.444250 3.072589 1.777048 0.000000 3.967173 5.721384 3.434354 4.825515 5.816771 3.903437 5.413950 2.180010 3.451757 1.094575 2.169172 2.747922 4.728159 2.662122 2.827695 3.754753 3.515006 3.087987 4.377707 4.285471 4.617947 4.079861 4.759230 6.828526 5.198461 5.090721 6.788984 6.118112 6.013079 5.906963 0.000000 5.786326 7.632369 3.916460 5.420951 5.811265 3.423979 4.803654 3.454585 2.178048 2.169080 1.096355 4.708230 2.762929 5.061888 5.086630 6.004929 5.965425 4.808632 6.758257 6.748029 6.538272 5.468572 6.307468 8.480755 5.893711 6.036845 6.778459 6.119837 5.066472 5.181629 2.489685 0.000000 6.943040 10.865868 4.218702 5.122047 4.651695 2.880721 3.107896 4.905821 2.177608 4.507160 3.295077 6.362916 1.106907 7.389187 7.759746 8.977815 8.324638 7.293470 9.733415 9.447677 9.632148 8.095388 9.243841 11.736712 5.456049 6.109772 5.246676 5.157426 3.017449 2.945857 5.404969 3.535985 0.000000 7.091335 10.334926 4.229747 5.143534 4.505119 2.881045 3.113538 4.914469 2.178411 4.510346 3.297518 6.395029 1.106960 7.324384 7.398884 8.619551 8.467066 6.631529 9.591797 9.528679 9.053537 7.211646 8.430751 11.045177 5.800583 5.942078 5.275184 4.621579 2.586173 3.509490 5.408941 3.538402 1.775694 0.000000 7.236067 9.861034 4.652350 5.881525 5.640841 3.472722 4.224759 4.911367 2.177448 4.068841 2.663249 6.378620 1.103065 7.091718 7.179178 8.238622 8.079003 6.639797 9.076849 9.011803 8.699174 7.221833 8.246647 10.601852 6.382260 6.712275 6.452767 5.938078 4.062939 4.413992 4.744505 2.403976 1.787330 1.787637 0.000000 2.656602 6.099690 4.954482 5.415551 6.947372 6.172068 7.283243 3.858978 6.516752 4.373166 5.707293 2.622837 7.975761 2.153998 3.453567 3.927141 1.094906 4.683247 3.434664 2.189053 5.372113 5.897012 6.203182 7.547236 5.195603 5.231021 7.555559 7.412073 8.234922 7.577707 4.009263 6.313697 8.329597 8.665925 8.291207 0.000000 3.695441 5.333728 3.362140 4.175142 5.029960 4.144445 5.260733 2.626043 4.367674 2.917817 3.808082 2.740845 5.675454 2.782652 2.194887 3.477358 4.174542 1.092524 4.684910 4.958190 3.933335 2.156019 3.448280 6.209237 4.985637 3.855724 6.051881 4.797396 5.672858 6.168430 3.073702 4.476338 6.515862 5.810701 6.033232 4.874076 0.000000 6.130219 2.380166 7.760295 8.571882 9.927223 8.765018 10.123688 6.387075 8.653358 6.211652 7.434294 5.456230 9.975505 3.946311 3.477829 2.175494 3.443394 4.658108 1.093252 2.174549 2.707205 4.888740 4.101649 3.757987 8.796876 8.199691 10.789975 10.020972 10.797823 10.709253 5.293107 7.583073 10.689371 10.526396 9.939102 4.350566 5.623152 0.000000 4.967054 4.802554 7.109494 7.734130 9.235096 8.244140 9.502269 5.816657 8.330704 5.923988 7.243054 4.660074 9.734508 3.448712 3.961458 3.448229 2.183344 5.396546 2.166909 1.095059 4.664084 6.190843 5.902859 6.234631 7.646934 7.449534 9.932635 9.568875 10.365517 9.879654 5.160460 7.572167 10.224507 10.430090 9.838419 2.516013 6.036696 2.515164 0.000000 6.083195 4.648229 5.667068 6.480744 7.051559 6.125200 7.168471 4.989875 6.025180 4.828268 5.381427 5.122659 7.005539 4.690504 3.450476 3.937978 5.905496 2.157886 5.367264 6.193902 3.423760 1.095518 2.178612 4.945075 7.386088 6.107352 8.091737 6.560744 7.284238 8.166603 4.698543 5.661558 8.020991 6.926838 7.118872 6.828221 2.479215 5.964412 7.269962 0.000000 7.388435 2.768981 7.608671 8.502228 9.298267 8.189587 9.394782 6.609231 7.929431 6.251665 6.967946 6.404890 8.930853 5.410414 3.963520 3.476512 6.206014 3.440621 4.676251 5.908812 2.179076 2.183331 1.093473 2.567662 9.264819 8.081003 10.331511 8.910628 9.605660 10.317995 5.699264 7.014533 9.948904 9.010353 8.845640 7.280957 4.332388 4.815407 6.834032 2.491403 0.000000 8.588674 2.131316 9.427192 10.225791 11.202667 10.186635 11.424945 8.295865 9.985569 8.021737 8.918526 7.754298 11.079560 6.486000 5.171177 4.110933 6.851493 5.184340 4.738971 6.105222 2.772950 4.218618 2.859113 1.107200 10.861022 9.694680 12.184297 10.866846 11.745539 12.303801 7.301763 8.952711 12.055103 11.250248 10.975877 7.925533 6.200840 4.375026 6.767587 4.726157 2.362648 0.000000 8.781076 2.131580 9.266495 10.289841 11.219460 9.849963 11.194123 8.074102 9.406283 7.498476 8.228039 7.766397 10.368683 6.500207 5.178300 4.121998 6.888150 5.198577 4.764363 6.144713 2.778397 4.233923 2.865561 1.107299 10.922956 9.940249 12.259244 10.965232 11.475096 12.017736 6.680072 8.054695 11.356088 10.607206 10.099523 7.972367 6.220797 4.399772 6.815549 4.746779 2.364538 1.809682 0.000000 9.206535 2.047919 10.193550 11.105382 12.189493 10.952786 12.301562 8.926530 10.627210 8.500162 9.412333 8.342003 11.713520 6.928891 5.766643 4.445184 6.998431 6.123107 4.615324 5.977796 3.328869 5.367231 3.945607 1.099766 11.627888 10.663681 13.175875 11.987035 12.696433 13.087568 7.614420 9.318648 12.646017 12.025178 11.499039 8.036483 7.204708 3.908058 6.419563 6.041319 3.661760 1.805635 1.805548 0.000000 C22H20O2 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 0 296.2341999999998 AuxInfo=1/0/N:13,24,5,20,22,7,4,18,19,17,23,11,10,9,6,3,15,16,14,8,21,12,1,2/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:44O1OC3CCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s6;s8;s9s10;s1s8;s9;s12;s14;s15;s14;s15;s16;s17s19;s2s16;s18;s21s22;s2;s4;s4;s5;s5;s7;s7;s10;s11;s13;s13;s13;s17;s18;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4735099 0.1289573 0.1159203 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14451 LenP2D= 45346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.105683663463 -999.230638455717 -0.124954792254 -999.325316445038 -0.094677989321 -996.787945508925 2.537370936113 -999.160688446927 -2.372742938002 -999.440995638292 -0.280307191365 -999.462820739529 -0.021825101236 -999.473201174695 -0.010380435166 -999.473699406105 -0.000498231410 -999.473778761913 -0.000079355808 -999.473781310466 -0.000002548552 -999.473660352694 0.000120957771 -999.473660589752 -0.000000237058 -999.473660628941 -0.000000039189 -999.473660869537 -0.000000240596 -999.473660882365 -0.000000012828 -999.473660882936 -0.000000000571 -999.473660883023 -0.000000000087 -999.473660883022 0.000000000001 -999.473660883 19 9.943712353623e+02 -6.132723228602e+03 2.235377428329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 7.43D+02 1.19D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.19D+02 3.22D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.22D-01 6.53D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 3.86D-04 1.75D-03. 92 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.71D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 8.60D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.76D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.274 -3.513 249.078 19.041 -12.098 174.591 588.281 -4.627 549.412 65.304 -35.196 335.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5137.100S 2017-10-26T01:51:13.000+02:00 -18.79885 -18.74207 -9.97970 -9.96853 -9.95629 -9.92307 -9.91958 -9.91839 -9.91437 -9.91132 -9.91101 -9.90893 -9.90712 -9.90679 -9.90587 -9.90572 -9.90545 -9.90520 -9.90224 -9.89835 -9.89802 -9.89626 -9.89141 -9.88788 -0.97476 -0.93525 -0.79603 -0.79307 -0.74774 -0.73653 -0.71730 -0.70434 -0.67679 -0.66645 -0.64804 -0.63500 -0.63436 -0.62459 -0.57551 -0.55971 -0.55218 -0.53722 -0.52250 -0.51325 -0.49330 -0.47485 -0.45932 -0.45006 -0.43067 -0.42760 -0.42565 -0.41831 -0.41437 -0.40479 -0.39218 -0.38616 -0.37653 -0.37570 -0.37168 -0.37010 -0.35971 -0.35813 -0.35273 -0.34901 -0.34038 -0.33774 -0.33538 -0.31494 -0.31162 -0.30708 -0.30360 -0.30124 -0.29723 -0.29276 -0.29134 -0.28390 -0.27970 -0.27808 -0.23278 -0.22469 -0.21657 -0.20947 -0.19261 -0.18130 -0.09124 -0.06407 -0.04368 -0.02999 -0.01347 0.01616 0.03798 0.04958 0.08318 0.08628 0.09090 0.09895 0.10202 0.10358 0.11380 0.11870 0.12733 0.13374 0.13806 0.14024 0.14460 0.14630 0.14880 0.15088 0.15961 0.16250 0.16362 0.16563 0.17325 0.17494 0.18212 0.18437 0.19439 0.19890 0.20673 0.20928 0.21569 0.21892 0.22234 0.22586 0.23199 0.23690 0.24053 0.24227 0.24616 0.25127 0.25916 0.27106 0.27645 0.28242 0.28719 0.29139 0.29414 0.29660 0.30290 0.30969 0.31361 0.31478 0.31930 0.32389 0.32866 0.33449 0.33779 0.34635 0.34936 0.35290 0.35902 0.36274 0.36492 0.37033 0.37360 0.37734 0.38287 0.39204 0.39333 0.40126 0.40737 0.41078 0.41768 0.42236 0.42423 0.42750 0.43054 0.43691 0.43761 0.44648 0.44792 0.45529 0.46421 0.47635 0.47892 0.49385 0.50174 0.50770 0.51341 0.52440 0.53663 0.53841 0.55514 0.55676 0.57691 0.58074 0.58503 0.59004 0.59508 0.61264 0.62372 0.62692 0.63183 0.65171 0.66065 0.67162 0.68265 0.69307 0.72434 0.74482 0.75227 0.75549 0.77242 0.79295 0.80115 0.81319 0.82379 0.83591 0.84305 0.86714 0.87647 0.88243 0.89855 0.92287 0.92882 0.95204 0.95959 0.97135 0.98159 0.98727 0.99025 0.99669 1.01242 1.02004 1.03341 1.04116 1.04414 1.05795 1.06672 1.07673 1.10324 1.10644 1.11098 1.12537 1.14058 1.14660 1.16843 1.18010 1.19303 1.20240 1.21332 1.22355 1.23715 1.25220 1.27166 1.28977 1.30693 1.32881 1.34233 1.36392 1.45167 1.46387 1.48432 1.49714 1.71154 1.78839 22.27496 22.41243 22.48968 22.50814 22.56119 22.56914 22.57659 22.59452 22.61015 22.62219 22.63523 22.64821 22.65720 22.67363 22.68831 22.71938 22.72680 22.73384 22.75061 22.77624 22.80106 22.84171 41.55449 41.56865 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 O O 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 -0.213313 -0.274730 0.139571 -0.521388 -0.457832 0.110436 -0.532868 0.172155 0.319119 -0.361729 -0.460015 -0.056637 -0.814493 0.249811 0.252068 0.171907 -0.401947 -0.407885 -0.407890 -0.236275 0.166115 -0.252372 -0.408708 -0.532383 0.244881 0.246659 0.220845 0.217782 0.219746 0.229558 0.261706 0.233732 0.232455 0.230425 0.230975 0.263978 0.260927 0.276327 0.231347 0.224222 0.242288 0.223872 0.222580 0.244979 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.213313 -0.274730 0.139571 -0.029848 -0.019205 0.110436 -0.083563 0.172155 0.319119 -0.100024 -0.226284 -0.056637 -0.120639 0.249811 0.252068 0.171907 -0.137970 -0.146958 -0.131563 -0.004928 0.166115 -0.028150 -0.166419 0.159048 0.00000 -3.03747239e-01 -1.81041533e+00 -1.38509141e-01 3.45274067e+02 -3.51335780e+00 2.49077911e+02 1.90408635e+01 -1.20981543e+01 1.74590565e+02 -9.2654 -5.0771 -0.0007 -0.0004 0.0006 6.7882 25.3481 31.4266 33.4847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3149 31.4009 33.4720 72.7230 95.4281 102.1099 121.5534 134.8469 141.2970 151.0319 167.9854 181.4067 194.7226 220.4381 240.3175 254.5422 262.1711 285.4127 293.9513 322.4263 343.2261 390.2831 455.2458 468.6211 476.4930 484.9321 498.8821 515.2274 528.3615 535.9781 554.1254 579.0438 600.1366 607.6649 633.7472 661.9143 675.1824 717.4038 740.2876 755.1358 772.6651 782.9309 796.4728 829.3011 833.9558 841.3664 842.1195 851.8265 872.1004 882.8107 918.3652 932.5248 940.0797 965.1114 967.6104 976.3159 995.3614 1012.3033 1022.6172 1026.5561 1048.5224 1057.4085 1078.8406 1083.6251 1113.0890 1128.5528 1139.8641 1155.1099 1167.3542 1177.0868 1182.6578 1194.0913 1200.4918 1205.7121 1222.4560 1238.1500 1247.5823 1262.2048 1279.9193 1284.9262 1286.7425 1317.7329 1364.1759 1386.1368 1395.0548 1398.6269 1402.2893 1410.0148 1422.2524 1437.7013 1450.5702 1455.5519 1461.2302 1465.8962 1466.7585 1470.2318 1473.7316 1478.9387 1480.3307 1517.4690 1526.0674 1581.7210 1583.5834 1590.5024 1605.4424 1623.8183 2961.9203 2964.0570 2972.0171 2995.3848 3001.5885 3034.6241 3046.6562 3051.0469 3062.2549 3077.2683 3085.8722 3125.1822 3126.1160 3135.7721 3137.7835 3156.4223 3157.5861 3165.8643 3175.7968 3177.3321 4.8139 4.2298 4.6464 4.4034 1.9343 1.5241 3.7651 3.9894 2.2901 2.5469 4.4602 3.1592 3.9127 2.2648 2.0181 2.3909 2.5963 3.2249 4.1488 5.6440 5.1537 5.8325 4.9243 3.4579 5.4909 4.6282 3.0669 3.7557 4.4570 5.5828 4.2614 3.5541 5.4631 3.8501 4.1756 3.4162 3.2521 3.7022 1.4221 4.7472 3.8673 5.2682 1.4324 1.6889 3.0215 2.3572 3.5919 3.1847 1.4705 1.9296 2.6245 2.4131 1.4746 1.3444 1.3455 3.5988 1.3549 3.2571 2.1907 1.6028 1.7391 2.3925 2.4303 1.9397 1.2604 1.2556 2.5598 1.3474 1.4470 1.4242 2.1011 1.2936 1.6487 1.3343 1.7597 2.5543 1.9359 2.1421 1.4727 2.0416 1.9345 1.5578 3.5452 3.3189 1.5773 2.7227 3.7224 2.5508 4.1456 1.3835 1.1044 2.0972 1.0883 1.0502 1.0692 1.1838 1.0778 1.1424 2.5146 4.3293 9.2900 7.3265 6.3149 6.5619 7.2653 6.9646 1.0327 1.0658 1.0375 1.0675 1.0655 1.0931 1.0967 1.1040 1.0942 1.1027 1.0985 1.0882 1.0997 1.0872 1.0869 1.0949 1.0933 1.0910 1.0972 1.0969 0.0018 0.0025 0.0031 0.0137 0.0104 0.0094 0.0328 0.0427 0.0269 0.0342 0.0742 0.0613 0.0874 0.0648 0.0687 0.0913 0.1051 0.1548 0.2112 0.3457 0.3577 0.5234 0.6013 0.4474 0.7345 0.6412 0.4497 0.5874 0.7331 0.9449 0.7709 0.7021 1.1593 0.8376 0.9881 0.8819 0.8735 1.1226 0.4592 1.5949 1.3603 1.9027 0.5354 0.6844 1.2381 0.9832 1.5008 1.3615 0.6589 0.8860 1.3042 1.2364 0.7678 0.7378 0.7422 2.0211 0.7909 1.9665 1.3498 0.9951 1.1265 1.5761 1.6666 1.3420 0.9200 0.9422 1.9596 1.0593 1.1618 1.1626 1.7315 1.0868 1.3999 1.1429 1.5494 2.3071 1.7753 2.0107 1.4215 1.9860 1.8871 1.5938 3.8872 3.7572 1.8086 3.1380 4.3126 2.9880 4.9407 1.6849 1.3692 2.6179 1.3691 1.3296 1.3553 1.5076 1.3792 1.4722 3.2467 5.8736 12.7472 10.7996 9.3303 9.7803 11.0330 10.8199 5.3381 5.5170 5.3996 5.6431 5.6562 5.9311 5.9979 6.0551 6.0454 6.1520 6.1635 6.2619 6.3318 6.2987 6.3053 6.4272 6.4225 6.4425 6.5202 6.5243 1.1215 0.5064 0.3820 0.4358 3.4387 6.0928 3.4370 1.4425 1.1941 1.2008 3.4528 0.6109 0.1060 0.3782 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