Gaussian 09 GINC-KIMIK2078 CBGUSER 000258067 EM64L-G09RevD.01 22-Feb-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 298.2301999999998 0 1 AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23776.inp" -scrdir="/scratch/" chk=000258067.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 000258067 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 13 22 22 15 22 41 5 6 7 8 9 10 25 26 27 28 29 30 31 32 33 11 34 12 35 13 36 13 37 15 16 17 18 19 20 23 38 21 39 21 40 24 42 43 24 44 45 1.4053 1.3996 1.2061 1.4321 1.3971 1.0287 1.5309 1.5418 1.5407 1.5425 1.401 1.4091 1.0944 1.0956 1.0947 1.0951 1.0955 1.0954 1.0949 1.0946 1.0955 1.3999 1.0911 1.3922 1.0912 1.392 1.0926 1.4036 1.0869 1.448 1.4198 1.4302 1.3806 1.4306 1.4327 1.3727 1.0909 1.4201 1.0953 1.3716 1.0882 1.3716 1.0895 1.0909 1.4245 1.0889 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 22 5 5 5 6 6 7 4 4 9 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 15 15 16 3 3 14 14 14 19 14 14 23 15 15 21 16 16 21 16 16 24 18 18 19 1 1 2 17 17 24 20 20 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 22 22 41 41 6 7 8 7 8 8 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 12 35 35 13 36 36 13 37 37 11 12 12 16 17 17 14 18 18 19 20 20 23 38 38 21 39 39 21 40 40 24 42 42 19 43 43 2 3 3 24 44 44 23 45 45 122.0375 124.7297 117.638 117.6323 107.761 112.0035 109.9021 109.189 109.9752 108.0046 121.9957 119.3143 118.6627 111.3631 111.2377 111.7201 107.585 107.5004 107.2116 111.9758 111.0331 111.4623 106.8807 108.0081 107.2385 111.2203 112.1089 111.1362 107.0309 107.5326 107.5784 121.4428 120.5253 118.0316 121.3351 119.749 118.9158 117.9657 120.5915 121.4391 117.9776 121.7761 120.2463 125.5253 111.8349 122.6088 117.8471 123.4549 118.698 117.2677 121.7871 120.9452 120.0838 119.2244 120.6918 120.9405 119.2931 119.7664 119.9555 121.4349 118.6096 120.283 118.7437 120.9733 120.6805 118.4401 120.8795 120.8854 118.1816 120.933 125.3436 104.758 129.8984 120.2839 120.8796 118.8365 120.1727 121.0011 118.8262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 22 22 41 41 15 15 41 41 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 34 34 5 5 35 35 9 9 36 36 10 10 37 37 16 16 17 17 15 15 17 17 15 15 16 16 3 3 14 14 14 14 20 20 14 14 19 19 14 14 38 38 15 15 39 39 16 16 40 40 16 16 42 42 17 17 44 44 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 23 23 23 23 13 13 22 22 15 15 15 15 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 12 2 3 14 18 14 18 1 2 1 2 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 34 11 34 12 35 12 35 13 36 13 36 13 37 13 37 1 12 1 12 1 11 1 11 3 18 3 18 19 20 19 20 23 38 23 38 21 39 21 39 21 40 21 40 24 42 24 42 24 44 24 44 19 43 19 43 18 43 18 43 23 45 23 45 20 45 20 45 -16.2455 165.7455 0.2128 -179.7923 179.579 -0.4453 -0.4757 179.5 179.7909 -0.2146 -0.1544 179.8401 103.0732 -74.9968 -17.0385 164.8914 -137.0947 44.8353 -179.6936 -59.6895 60.0816 -57.8208 62.1833 -178.0456 60.5206 -179.4753 -59.7042 62.6718 -177.9446 -58.4502 -56.6032 62.7804 -177.7252 -176.1704 -56.7868 62.7076 175.9475 -64.2599 56.1738 -65.5771 54.2155 174.6492 53.4921 173.2847 -66.2816 -179.0364 0.7775 -0.9543 178.8596 178.8828 -0.9864 0.7482 -179.121 0.4256 179.7339 -179.3928 -0.0845 -0.0266 179.8868 179.8437 -0.243 -177.4701 0.3358 3.2278 -178.9663 177.5452 -0.5313 -2.3695 179.554 179.9634 -0.0126 -0.0491 179.9749 0.0147 -179.9916 -179.9734 0.0203 179.997 -0.0215 -0.0156 179.9658 -179.975 0.0039 -0.0001 179.9787 -0.0043 179.9957 -179.9979 0.0021 -0.011 179.9915 179.9827 -0.0149 0.001 179.9933 -179.9803 0.0119 0.0111 180.0 -179.9683 0.0205 -0.0089 -179.9974 179.9911 0.0026 -0.0037 -179.9985 179.9938 -0.001 0.0088 -179.9963 -179.9836 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13213 LenP2D= 41018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.86D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00175 0.00223 0.00250 0.00544 0.01267 0.01387 0.01504 0.01588 0.01628 0.01685 0.01715 0.01726 0.01728 0.01877 0.01939 0.01968 0.02004 0.02008 0.02022 0.02061 0.02084 0.02100 0.02101 0.02103 0.02118 0.02131 0.02141 0.02148 0.02168 0.02177 0.02249 0.02277 0.04723 0.05117 0.05283 0.05328 0.05386 0.05479 0.05506 0.05511 0.05585 0.06436 0.13761 0.14173 0.14869 0.15670 0.15852 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16013 0.16025 0.16048 0.16070 0.16167 0.16304 0.21977 0.22018 0.22078 0.22541 0.22843 0.23007 0.23493 0.24183 0.24500 0.24849 0.24940 0.25130 0.25460 0.26229 0.27466 0.28354 0.28734 0.30322 0.32241 0.34078 0.34144 0.34196 0.34203 0.34228 0.34236 0.34274 0.34305 0.34406 0.34461 0.34638 0.34654 0.34710 0.34733 0.34834 0.34873 0.34934 0.34995 0.35153 0.35604 0.36918 0.37774 0.38761 0.38895 0.39792 0.40749 0.41384 0.41604 0.42189 0.42720 0.42787 0.43625 0.44837 0.45207 0.45831 0.46468 0.46737 0.47751 0.48564 0.49255 0.49785 0.53357 0.58430 0.90718 RFO step: Lambda=-5.83123920D-08. 1 2 3 0.00075899 0.00000116 0.00000000 0.00000022 0.00000013 0.00000013 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 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 2.69754 2.68467 2.36595 2.68403 2.61656 1.92786 2.92350 2.94587 2.92954 2.94585 2.67623 2.69000 2.09071 2.08901 2.08774 2.08937 2.08902 2.08951 2.09071 2.08790 2.08884 2.67456 2.06683 2.65721 2.07094 2.66551 2.06039 2.67005 2.06794 2.74293 2.74081 2.71323 2.65305 2.70821 2.71097 2.64092 2.07280 2.69336 2.06235 2.63489 2.07058 2.63626 2.07204 2.06963 2.70014 2.06976 2.06951 2.17104 2.23440 2.06077 1.98801 1.90657 1.96092 1.90958 1.88933 1.90769 1.88910 2.14881 2.09087 2.04350 1.92464 1.93342 1.94970 1.88974 1.88277 1.88155 1.95011 1.91192 1.95027 1.87797 1.89226 1.87852 1.92329 1.95026 1.93441 1.88189 1.89046 1.88150 2.13818 2.09405 2.05095 2.12332 2.09338 2.06649 2.06875 2.10944 2.10499 2.08685 2.11711 2.07923 2.19829 1.97907 2.10577 2.06340 2.15913 2.06066 2.05234 2.12885 2.10199 2.09329 2.08040 2.10949 2.11888 2.11671 2.04760 2.09790 2.08505 2.10023 2.09580 2.07760 2.10979 2.11708 2.06525 2.10085 2.11399 2.07011 2.09908 2.20383 1.84238 2.23698 2.10068 2.09197 2.09053 2.08866 2.10307 2.09146 -0.07794 3.07415 0.00392 -3.13744 3.13750 -0.00541 -0.00514 3.13514 3.14066 -0.00070 0.00008 -3.14128 2.08201 -1.05606 -0.01486 3.13026 -2.11349 1.03163 3.12725 -1.06423 1.03370 -1.01565 1.07606 -3.10919 1.03839 3.13010 -1.05515 1.06331 -3.14052 -1.06038 -1.04352 1.03583 3.11597 -3.10942 -1.03008 1.05006 -3.13012 -1.03823 1.06070 -1.04313 1.04876 -3.13549 1.01106 3.10295 -1.08131 -3.13780 0.00305 0.00036 3.14121 3.13737 -0.00362 -0.00091 3.14129 0.00123 3.13724 -3.13963 -0.00363 -0.00015 -3.14112 3.14084 -0.00013 -3.13272 -0.00232 0.01445 -3.13834 3.13353 0.00181 -0.00867 -3.14039 3.13935 -0.00094 -0.00197 3.14092 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-0.00008 -0.00008 0.00002 -0.00010 0.00008 0.00000 0.00006 -0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00007 -0.00015 0.00008 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00009 0.00005 0.00002 -0.00007 0.00001 0.00004 -0.00005 -0.00001 0.00009 -0.00008 0.00004 0.00002 -0.00006 -0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00005 0.00199 0.00158 -0.00123 -0.00117 0.00034 0.00036 -0.00031 -0.00029 -0.00083 -0.00077 -0.00020 -0.00014 0.00007 0.00051 0.00021 0.00065 0.00010 0.00054 0.00061 0.00066 0.00071 0.00050 0.00055 0.00059 0.00049 0.00054 0.00058 -0.00058 -0.00048 -0.00053 -0.00047 -0.00038 -0.00043 -0.00042 -0.00032 -0.00038 -0.00019 -0.00008 -0.00015 -0.00016 -0.00004 -0.00011 -0.00025 -0.00013 -0.00020 0.00014 0.00006 -0.00029 -0.00037 -0.00011 -0.00007 0.00030 0.00035 0.00005 0.00003 0.00013 0.00010 -0.00008 -0.00006 -0.00012 -0.00010 -0.00025 0.00019 -0.00022 0.00022 0.00021 -0.00018 0.00019 -0.00019 -0.00014 -0.00016 -0.00014 -0.00016 0.00009 0.00008 0.00009 0.00007 -0.00007 -0.00019 -0.00006 -0.00019 0.00011 0.00011 0.00013 0.00013 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00003 0.00012 0.00009 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 0.00005 0.00002 0.00008 0.00005 2.69757 2.68463 2.36590 2.68410 2.61654 1.92785 2.92339 2.94606 2.92951 2.94585 2.67626 2.68999 2.09068 2.08897 2.08772 2.08938 2.08900 2.08952 2.09069 2.08787 2.08887 2.67455 2.06683 2.65725 2.07093 2.66551 2.06039 2.67005 2.06792 2.74294 2.74087 2.71324 2.65304 2.70819 2.71096 2.64093 2.07279 2.69333 2.06236 2.63490 2.07058 2.63627 2.07204 2.06963 2.70012 2.06975 2.06951 2.17116 2.23429 2.06074 1.98816 1.90655 1.96087 1.90971 1.88925 1.90766 1.88914 2.14874 2.09095 2.04349 1.92455 1.93342 1.94960 1.88983 1.88279 1.88164 1.95011 1.91195 1.95032 1.87803 1.89221 1.87844 1.92337 1.95031 1.93441 1.88192 1.89038 1.88142 2.13820 2.09395 2.05103 2.12332 2.09344 2.06642 2.06875 2.10946 2.10496 2.08685 2.11708 2.07925 2.19832 1.97906 2.10576 2.06334 2.15919 2.06066 2.05241 2.12870 2.10207 2.09327 2.08038 2.10953 2.11890 2.11670 2.04759 2.09786 2.08500 2.10033 2.09585 2.07762 2.10972 2.11709 2.06529 2.10080 2.11398 2.07020 2.09900 2.20387 1.84239 2.23692 2.10066 2.09194 2.09058 2.08868 2.10300 2.09151 -0.07594 3.07573 0.00269 -3.13862 3.13785 -0.00504 -0.00545 3.13485 3.13983 -0.00147 -0.00012 -3.14141 2.08208 -1.05554 -0.01465 3.13091 -2.11339 1.03217 3.12786 -1.06357 1.03441 -1.01515 1.07661 -3.10860 1.03888 3.13064 -1.05457 1.06274 -3.14101 -1.06092 -1.04399 1.03545 3.11554 -3.10984 -1.03040 1.04969 -3.13032 -1.03831 1.06055 -1.04328 1.04872 -3.13560 1.01081 3.10282 -1.08151 -3.13766 0.00311 0.00007 3.14083 3.13726 -0.00369 -0.00060 -3.14155 0.00128 3.13726 -3.13950 -0.00352 -0.00023 -3.14118 3.14072 -0.00023 -3.13297 -0.00213 0.01423 -3.13812 3.13374 0.00163 -0.00848 -3.14058 3.13921 -0.00110 -0.00211 3.14076 0.00088 -3.14101 -3.14097 0.00033 3.14114 -0.00150 -0.00018 3.14036 -3.13968 0.00134 0.00058 -3.14159 -0.00013 3.14154 -3.14143 0.00025 -0.00009 3.14156 3.14121 -0.00033 -0.00021 3.14124 -3.14079 0.00066 0.00020 3.14143 -3.14081 0.00042 -0.00042 3.14154 3.14109 -0.00014 -0.00030 -3.14153 3.14124 0.00001 0.00045 -3.14150 -3.14100 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.003229 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.020042e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 13 22 22 15 22 41 5 6 7 8 9 10 25 26 27 28 29 30 31 32 33 11 34 12 35 13 36 13 37 15 16 17 18 19 20 23 38 21 39 21 40 24 42 43 24 44 45 1.4275 1.4207 1.252 1.4203 1.3846 1.0202 1.5471 1.5589 1.5502 1.5589 1.4162 1.4235 1.1064 1.1055 1.1048 1.1056 1.1055 1.1057 1.1064 1.1049 1.1054 1.4153 1.0937 1.4061 1.0959 1.4105 1.0903 1.4129 1.0943 1.4515 1.4504 1.4358 1.4039 1.4331 1.4346 1.3975 1.0969 1.4253 1.0913 1.3943 1.0957 1.395 1.0965 1.0952 1.4289 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 15 22 5 5 5 6 6 7 4 4 9 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 15 15 16 3 3 14 14 14 19 14 14 23 15 15 21 16 16 21 16 16 24 18 18 19 1 1 2 17 17 24 20 20 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 22 22 41 41 6 7 8 7 8 8 9 10 10 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 12 35 35 13 36 36 13 37 37 11 12 12 16 17 17 14 18 18 19 20 20 23 38 38 21 39 39 21 40 40 24 42 42 19 43 43 2 3 3 24 44 44 23 45 45 124.3915 128.0218 118.0737 113.9044 109.2383 112.3522 109.4109 108.2504 109.3024 108.2373 123.1178 119.7977 117.0841 110.2737 110.7769 111.7096 108.2741 107.8748 107.8047 111.7332 109.545 111.7423 107.5995 108.4186 107.6314 110.1963 111.7415 110.8338 107.8243 108.3154 107.8019 122.5089 119.9801 117.511 121.6572 119.9419 118.4009 118.5304 120.8619 120.6068 119.5674 121.3013 119.1312 125.9529 113.3925 120.6518 118.2238 123.7089 118.0673 117.5905 121.9743 120.4352 119.9367 119.1983 120.865 121.4028 121.2784 117.3187 120.2007 119.4648 120.3345 120.0807 119.0374 120.8819 121.2999 118.3302 120.3698 121.1229 118.6087 120.2685 126.2703 105.5604 128.1693 120.3602 119.861 119.7788 119.6714 120.4968 119.8318 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 13 13 22 22 41 41 15 15 41 41 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 34 34 5 5 35 35 9 9 36 36 10 10 37 37 16 16 17 17 15 15 17 17 15 15 16 16 3 3 14 14 14 14 20 20 14 14 19 19 14 14 38 38 15 15 39 39 16 16 40 40 16 16 42 42 17 17 44 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 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 23 23 23 13 13 22 22 15 15 15 15 22 22 22 22 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 11 12 2 3 14 18 14 18 1 2 1 2 9 10 9 10 9 10 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 34 11 34 12 35 12 35 13 36 13 36 13 37 13 37 1 12 1 12 1 11 1 11 3 18 3 18 19 20 19 20 23 38 23 38 21 39 21 39 21 40 21 40 24 42 24 42 24 44 24 44 19 43 19 43 18 43 18 43 23 45 23 45 20 45 20 -4.4655 176.1358 0.2247 -179.7623 179.7658 -0.3098 -0.2942 179.6302 179.9468 -0.0399 0.0047 -179.982 119.2904 -60.5075 -0.8514 179.3506 -121.094 59.108 179.178 -60.9761 59.2269 -58.1922 61.6537 -178.1433 59.4955 179.3414 -60.4556 60.9234 -179.9387 -60.7554 -59.7892 59.3487 178.532 -178.1569 -59.0191 60.1642 -179.3428 -59.4864 60.7734 -59.7667 60.0897 -179.6505 57.9293 177.7857 -61.9546 -179.7825 0.1748 0.0206 179.9778 179.758 -0.2073 -0.052 -180.0173 0.0705 179.7504 -179.8877 -0.2078 -0.0088 -179.9731 179.957 -0.0073 -179.4915 -0.133 0.8277 -179.8137 179.5381 0.1039 -0.4968 -179.9311 179.8717 -0.054 -0.1129 179.9614 0.0449 -179.971 -179.9696 0.0146 179.9777 -0.0751 -0.0069 179.9403 -179.8962 0.0705 0.0262 -180.0071 -0.0081 179.9967 -179.992 0.0128 -0.0036 179.999 179.9805 -0.017 -0.0119 179.9816 -179.9611 0.0323 0.0123 179.9925 -179.9541 0.0261 -0.0213 179.9989 179.9738 -0.006 -0.0153 -179.9958 179.9821 0.0016 0.0231 -179.9963 -179.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316573 0.000000 2.215177 2.359654 0.000000 5.710307 6.614678 7.873269 0.000000 4.181588 5.175349 6.343336 1.530908 0.000000 6.333653 7.190870 8.449726 1.541821 2.482126 0.000000 6.503542 6.976498 8.549126 1.540672 2.546514 2.512454 0.000000 6.361416 7.611448 8.565233 1.542503 2.516093 2.526148 2.494414 0.000000 3.724368 4.137537 5.687926 2.565042 1.401020 3.447356 2.886513 3.724335 0.000000 3.615485 5.178726 5.823767 2.538020 1.409094 3.158119 3.842899 2.936956 2.417070 0.000000 2.487179 2.789487 4.314308 3.856267 2.443089 4.628808 4.276991 4.862415 1.399878 2.807525 0.000000 2.326435 4.202792 4.502099 3.831424 2.442190 4.406521 4.976463 4.274478 2.805449 1.392236 2.452315 0.000000 1.405301 2.850348 3.566238 4.314249 2.783731 4.986575 5.116009 5.048805 2.392719 2.396240 1.392046 1.403618 0.000000 4.639912 4.422724 2.459226 10.329267 8.798756 10.876749 10.994218 10.977840 8.128979 8.215869 6.742251 6.856079 6.017325 0.000000 3.606337 2.997177 1.432149 9.160511 7.639376 9.715241 9.733619 9.921547 6.855892 7.210327 5.458590 5.911073 4.897852 1.447969 0.000000 5.962104 5.383536 3.748479 11.597746 10.071677 12.131560 12.184346 12.305446 9.310108 9.562011 7.911873 8.218588 7.307242 1.419848 2.456269 0.000000 4.751081 5.194782 2.893652 10.420833 8.903802 10.968851 11.237121 10.898628 8.438699 8.122184 7.108409 6.732171 6.153147 1.430213 2.534841 2.451881 0.000000 4.300352 2.870689 2.457700 9.448083 7.972783 9.984218 9.838108 10.361348 6.997316 7.770529 5.625282 6.581225 5.390448 2.461442 1.380627 2.822044 3.785882 0.000000 6.399326 5.287983 4.245498 11.808937 10.310986 12.330392 12.245029 12.650582 9.393192 9.982634 8.007161 8.707637 7.634630 2.469617 2.813650 1.430611 3.766394 2.428535 0.000000 7.091261 6.752918 4.919855 12.788567 11.257917 13.317479 13.444861 13.411281 10.578512 10.642751 9.186638 9.269426 8.475355 2.460665 3.770932 1.432684 2.806113 4.254728 2.488284 0.000000 5.708595 4.224097 3.752425 10.832500 9.370295 11.350537 11.167816 11.767672 8.355643 9.189369 6.999814 7.996217 6.809883 2.834332 2.425064 2.430411 4.263793 1.420131 1.371593 3.739228 0.000000 1.399628 1.206057 1.397080 6.659750 5.144208 7.253919 7.244900 7.476231 4.364647 4.828825 2.975212 3.637280 2.453693 3.780331 2.506521 4.958555 4.285747 2.955462 5.186139 6.222673 4.374801 0.000000 6.072577 6.555091 4.266222 11.693900 10.188576 12.230020 12.550513 12.100909 9.777242 9.338849 8.460901 7.950789 7.465660 2.438974 3.781523 2.818604 1.372694 4.900201 4.249215 2.423753 5.080875 5.658287 0.000000 7.137923 7.240553 5.122754 12.831629 11.309624 13.361718 13.608263 13.320900 10.782333 10.546582 9.422548 9.155914 8.543220 2.826391 4.273387 2.437063 2.426037 5.092276 3.742023 1.371612 4.867209 6.508022 1.424502 0.000000 7.415847 8.238721 9.539142 2.191867 3.454305 1.094405 2.750207 2.788260 4.393346 4.149846 5.647795 5.449725 6.058693 11.969357 10.802072 13.222343 12.055148 11.048443 13.405993 14.411292 12.407471 8.334117 13.310789 14.451286 0.000000 6.218797 6.770068 8.214787 2.191186 2.730006 1.095584 2.784185 3.490622 3.297616 3.536606 4.401325 4.578006 4.911075 10.614357 9.394616 11.805036 10.827005 9.542250 11.901644 13.036719 10.865780 6.970849 12.117290 13.175899 1.767065 0.000000 6.159277 7.279695 8.272652 2.196522 2.740041 1.094666 3.482521 2.787187 3.876635 2.896318 4.850171 4.089134 4.905179 10.648963 9.578400 11.939927 10.626343 9.970251 12.243144 13.059095 11.348499 7.186147 11.836260 13.013599 1.765369 1.763050 0.000000 6.477753 6.617326 8.404109 2.199016 2.844880 2.749880 1.095104 3.470985 2.763763 4.229130 4.100250 5.210518 5.124299 10.823496 9.498907 11.946310 11.191114 9.467945 11.894705 13.256532 10.751620 7.044640 12.534626 13.518784 3.056579 2.571671 3.778594 0.000000 7.562008 8.064475 9.630656 2.187550 3.499765 2.785775 1.095515 2.713936 3.973419 4.687760 5.367845 5.917525 6.166784 12.079427 10.824796 13.276285 12.298052 10.928022 13.337484 14.532286 12.253421 8.332468 13.602527 14.678794 2.573674 3.177082 3.785120 1.759587 0.000000 6.402923 6.839656 8.386790 2.192816 2.804472 3.481366 1.095364 2.769048 2.916770 4.058604 4.189525 5.058574 5.076543 10.794370 9.546252 11.968546 11.045643 9.646277 12.025678 13.221359 10.959744 7.106798 12.349951 13.391463 3.776977 3.783193 4.348939 1.772216 1.763862 0.000000 7.441015 8.608156 9.643026 2.191071 3.477989 2.827951 2.691013 1.094920 4.602893 3.997250 5.832684 5.354328 6.111079 12.062932 10.989210 13.383532 11.993463 11.391041 13.702046 14.499806 12.790761 8.529119 13.194682 14.415767 2.648507 3.829552 3.205403 3.705016 2.447645 3.046469 0.000000 6.266600 7.776896 8.473003 2.201927 2.821581 2.750631 3.469170 1.094623 4.184231 2.712822 5.145297 4.016152 5.044152 10.835833 9.871982 12.201805 10.633839 10.433362 12.652382 13.238978 11.852252 7.492381 11.781296 13.052821 3.081401 3.771927 2.562335 4.347097 3.706588 3.806591 1.760430 0.000000 6.200656 7.471193 8.352657 2.190425 2.742910 3.487763 2.795094 1.095464 3.752256 3.122843 4.772413 4.283633 4.957265 10.724532 9.696227 12.045899 10.630566 10.156476 12.408185 13.132710 11.551385 7.304708 11.816304 13.031327 3.817419 4.345131 3.774096 3.816221 3.127613 2.622547 1.766792 1.767069 0.000000 4.617371 4.581608 6.412831 2.789524 2.169350 3.645848 2.509638 4.071296 1.091060 3.414407 2.141414 3.896325 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6.710886 8.650302 8.925961 8.093580 3.876944 7.388606 8.667140 6.175680 5.402940 4.663473 6.246536 6.845472 6.044988 6.001665 4.473503 4.939570 4.982883 2.492408 4.330790 0.000000 4.013974 4.908520 2.553187 9.570866 8.073592 10.125142 10.463552 9.969366 7.730510 7.205056 6.459087 5.818515 5.383727 2.182303 2.774114 3.438954 1.090931 4.146165 4.646829 3.897013 4.912701 3.844117 2.135730 3.416233 11.201433 10.055513 9.740548 10.489111 11.504118 10.289517 11.063186 9.655967 9.707838 8.596845 7.751166 6.482594 5.274898 0.000000 4.057360 2.148211 2.721004 8.746791 7.321492 9.277184 9.026699 9.754757 6.241927 7.287923 4.920598 6.216011 4.923542 3.465191 2.164061 3.916901 4.693743 1.095308 3.404320 5.349550 2.169359 2.658450 5.891791 6.169502 10.317279 8.777738 9.354614 8.586021 10.107146 8.848824 10.748982 9.912863 9.579392 6.563524 8.280319 4.148042 6.515298 4.879846 0.000000 7.484330 6.292025 5.333547 12.854491 11.364810 13.365938 13.252218 13.716915 10.415603 11.061539 9.037848 9.792454 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1.403931 2.849383 3.813392 0.000000 6.466966 5.378623 4.272296 12.051271 10.526456 12.730252 12.500271 12.783013 9.607581 10.141691 8.198418 8.831890 7.759488 2.496400 2.852242 1.433124 3.790275 2.455575 0.000000 7.110939 6.825184 4.944590 12.925670 11.379399 13.493531 13.630983 13.507842 10.714439 10.699835 9.314196 9.303917 8.529010 2.488305 3.801798 1.434582 2.825796 4.283944 2.494258 0.000000 5.785185 4.301696 3.767150 11.101858 9.609118 11.830202 11.428896 11.899459 8.583202 9.380094 7.198285 8.148441 6.951658 2.856226 2.452651 2.449711 4.290802 1.425263 1.394321 3.764137 0.000000 1.420664 1.252008 1.384626 6.812592 5.278544 7.529132 7.388367 7.565620 4.467600 4.940318 3.059561 3.725424 2.519314 3.785084 2.521359 5.005018 4.279495 3.018310 5.254122 6.258556 4.441581 0.000000 6.060514 6.619173 4.304217 11.739574 10.228899 12.203136 12.670535 12.179070 9.840376 9.313785 8.529389 7.914330 7.462193 2.470936 3.818275 2.847701 1.397515 4.948709 4.280822 2.441570 5.125155 5.676419 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2.857623 2.776397 1.105647 3.503844 2.867700 4.213522 4.197103 5.210799 5.196998 10.970638 9.686618 12.170269 11.260507 9.763540 12.201884 13.443493 11.086778 7.203538 12.606350 13.647710 3.094246 2.578613 3.809605 0.000000 7.683887 8.241689 9.775567 2.184480 3.522182 2.739390 1.105460 2.736344 4.019210 4.735525 5.433790 5.978167 6.261617 12.231715 11.002076 13.489217 12.401664 11.178747 13.605477 14.719439 12.532114 8.484480 13.713111 14.829227 2.498021 3.114869 3.755152 1.784270 0.000000 6.565001 6.890884 8.543811 2.212652 2.856477 3.504225 1.105722 2.779405 2.876445 4.206728 4.204130 5.206243 5.198412 10.976927 9.706238 12.185218 11.246634 9.805333 12.235089 13.448450 11.133134 7.225135 12.585355 13.636583 3.766451 3.808804 4.385230 1.793772 1.784693 0.000000 7.558929 8.724295 9.761593 2.201129 3.501996 2.781527 2.740063 1.106354 4.584908 4.107009 5.843228 5.459111 6.194568 12.157578 11.104853 13.516285 12.065604 11.552685 13.864306 14.609841 12.958790 8.640394 13.270238 14.507776 2.559956 3.797340 3.150499 3.761505 2.490955 3.094641 0.000000 6.298457 7.825340 8.501547 2.219646 2.797032 2.807044 3.501378 1.104867 4.093559 2.796396 5.070629 4.068449 5.044601 10.820804 9.888509 12.220766 10.591644 10.502403 12.704581 13.228021 11.920526 7.519341 11.735011 13.019711 3.143693 3.829599 2.621244 4.385147 3.751388 3.813527 1.786922 0.000000 6.371645 7.447949 8.487690 2.208538 2.793962 3.515584 2.782910 1.105369 3.619819 3.410205 4.705418 4.532212 5.073550 10.851623 9.788780 12.177866 10.819412 10.210070 12.496798 13.284500 11.594589 7.376294 12.041115 13.232199 3.798464 4.379118 3.830187 3.812801 3.114676 2.585535 1.792893 1.785870 0.000000 4.669876 4.702732 6.498214 2.829510 2.179413 3.928400 2.522855 3.950117 1.093718 3.423694 2.151606 3.900415 3.407487 8.918105 7.597176 10.082036 9.305335 7.634024 10.080185 11.381656 8.959639 5.134940 10.678511 11.654016 4.689284 3.788150 4.595148 2.286853 3.605516 2.306859 4.704882 4.617720 3.827519 0.000000 4.528922 6.381204 6.717739 2.767296 2.187361 2.946795 4.280685 2.923880 3.424330 1.095893 3.921583 2.155013 3.420141 8.979460 8.133494 10.405371 8.674821 8.878661 10.982989 11.361590 10.297405 5.864437 9.799459 11.103682 3.843024 3.499277 2.323513 4.722874 4.920930 4.711937 3.827681 2.296071 3.461964 4.345109 0.000000 2.812190 2.225502 4.183376 4.790566 3.467280 5.727690 4.940183 5.749139 2.185195 3.916217 1.090312 3.442955 2.178168 6.532264 5.165830 7.636214 7.071157 5.155779 7.600608 8.965119 6.492865 2.800198 8.465785 9.332026 6.696646 5.482712 6.047413 4.669416 6.042249 4.682026 6.713285 6.073222 5.519846 2.480063 5.011882 0.000000 2.537268 4.829294 4.488843 4.755117 3.466459 5.109034 6.030713 5.102150 3.901198 2.184854 3.436129 1.094306 2.167778 6.591046 5.900734 8.034719 6.193901 6.841207 8.739441 8.917074 8.217952 3.955078 7.303723 8.613159 6.140471 5.289956 4.572222 6.234439 6.911291 6.227615 6.136226 4.568625 5.273886 4.994468 2.496085 4.336229 0.000000 3.999437 4.976831 2.613287 9.609048 8.105184 10.083601 10.570047 10.054731 7.776777 7.178147 6.511070 5.778434 5.371350 2.213584 2.823759 3.484236 1.096878 4.216736 4.701121 3.921651 4.976701 3.864196 2.136167 3.428340 11.169757 10.000959 9.648564 10.538402 11.601362 10.514502 11.144328 9.622568 9.946288 8.660922 7.682738 6.571049 5.189543 0.000000 4.130837 2.201686 2.704886 9.021016 7.565180 9.797336 9.269820 9.876691 6.462005 7.495520 5.108484 6.383641 5.069847 3.465329 2.160876 3.940713 4.701368 1.091348 3.440224 5.375283 2.189423 2.710223 5.924538 6.211776 10.839917 9.441689 9.902510 8.915892 10.370221 8.971556 10.910760 9.988928 9.580678 6.784866 8.483716 4.333057 6.663332 4.928781 0.000000 7.560456 6.390688 5.367949 13.114888 11.595974 13.797846 13.526191 13.855692 10.647833 11.232628 9.244212 9.926600 8.843779 3.483520 3.947943 2.186042 4.658941 3.452829 1.095704 2.714728 2.170946 6.332491 4.905920 4.105766 14.881086 13.454576 13.725064 13.205724 14.631292 13.242676 14.934241 13.790665 13.553489 11.082564 12.078066 8.605534 9.831813 5.642483 4.350459 0.000000 2.222288 3.207598 1.020181 7.998367 6.462700 8.564761 8.845738 8.560636 5.993907 5.708120 4.683236 4.310688 3.642277 2.601537 2.102835 4.043043 2.500938 3.370850 4.824067 4.993715 4.554372 2.025521 3.849531 4.929349 9.660408 8.442022 8.263967 8.769963 9.903490 8.762407 9.657018 8.264844 8.430762 6.834253 6.384830 4.703231 3.993225 1.869010 3.715303 5.901943 0.000000 8.109420 7.630873 5.907770 13.911395 12.364426 14.495129 14.563209 14.517653 11.642375 11.731491 10.232750 10.342222 9.516047 3.473772 4.668165 2.180187 3.922234 4.904004 2.703157 1.096477 4.091722 7.175153 3.441425 2.166824 15.598157 14.237170 14.238156 14.345142 15.658348 14.355899 15.619136 14.267330 14.272817 12.261995 12.418001 9.814800 9.986886 5.018121 5.977151 2.460446 6.037455 0.000000 6.494150 4.701244 4.640389 11.512048 10.064809 12.275746 11.700382 12.362453 8.938733 9.974754 7.602145 8.816049 7.541904 3.951256 3.432755 3.446607 5.385997 2.173865 2.164034 4.654850 1.095203 5.094427 6.195389 5.892601 13.315997 11.876378 12.377309 11.301631 12.793468 11.362159 13.394996 12.471542 12.027966 9.191458 10.941486 6.782089 8.990257 6.055798 2.500932 2.508758 5.506075 4.797698 0.000000 6.432026 7.318515 4.951751 11.912993 10.441969 12.310913 12.947771 12.266814 10.196541 9.412877 8.951630 8.041685 7.777142 3.460252 4.705295 3.942963 2.162608 5.926572 5.376081 3.430928 6.195966 6.272040 1.095267 2.189916 13.380831 12.251897 11.774883 12.941855 13.957721 12.908057 13.341196 11.732251 12.170701 11.099188 9.783533 9.010328 7.308130 2.446370 6.853684 5.983130 4.310377 4.344149 7.273561 0.000000 8.161847 8.411896 6.232035 13.898676 12.377810 14.367159 14.785124 14.350519 11.921504 11.494588 10.575436 10.092386 9.580046 3.962913 5.413578 3.460550 3.439500 6.212495 4.659350 2.167056 5.889504 7.615401 2.190380 1.095135 15.459938 14.216510 13.929210 14.685143 15.841032 14.668930 15.445081 13.916731 14.183068 12.710951 11.989520 10.408789 9.493627 4.318948 7.287579 4.805105 5.939655 2.505176 6.815372 2.517602 0.000000 0.7803292 0.0742131 0.0688248 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= 260 260 260 261 261 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13094 LenP2D= 40579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.21233617898 -1016.19602439172 0.016311787254 -1016.53036655252 -0.334342160795 -1016.52572301656 0.004643535955 -1016.68136644073 -0.155643424173 -1016.71107096663 -0.029704525897 -1016.71218924690 -0.001118280270 -1016.71248828206 -0.000299035154 -1016.71251006867 -0.000021786613 -1016.71253754749 -0.000027478826 -1016.71254840122 -0.000010853730 -1016.71254249643 0.000005904799 -1016.71255086851 -0.000008372085 -1016.71255106328 -0.000000194767 -1016.71255106724 -0.000000003964 -1016.71255106748 -0.000000000241 -1016.71255106754 -0.000000000055 -1016.71255106752 0.000000000014 -1016.71255107 18 1.012581311032e+03 -6.031266995200e+03 2.169449968627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. -2.74786063e-02 -5.10639116e-01 5.51465729e-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 8 8 7 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 -0.004544070 -0.005984910 0.005765030 0.007603510 0.045189334 -0.048244960 -0.008328587 0.006178079 -0.006866929 0.002445769 -0.000871119 -0.002062397 0.010574669 -0.000787522 -0.001339543 0.002107724 0.002891110 0.002107054 -0.000035766 0.000760839 -0.000479185 0.001328224 -0.001876165 0.000719300 0.002401451 0.003033916 -0.005087494 0.003576598 -0.002728646 0.007243202 -0.002369332 0.006127690 -0.013057961 0.003300882 0.000881111 -0.001219881 -0.006463931 -0.006012538 0.010528338 0.013799564 -0.001014749 0.001298037 0.012119160 -0.015260356 0.016210580 -0.015209898 0.005052844 -0.005580433 0.015882034 0.006922627 -0.007155629 0.003747680 0.014066931 -0.014910243 -0.014446826 -0.005243803 0.005425143 0.000904678 0.010903218 -0.011618715 0.010549029 0.006876462 -0.007215605 -0.024815803 -0.046009464 0.049545604 -0.011817803 -0.007986392 0.008357768 -0.003195843 -0.011614232 0.012360739 0.008383679 -0.000337158 -0.000483400 -0.002917508 0.005404446 -0.002544958 -0.002878658 -0.002186189 0.006257837 -0.001386126 0.006185412 -0.002181412 0.006452114 -0.000108496 0.002295815 -0.002653565 -0.004699194 -0.004461230 0.007251279 0.001819757 -0.000434506 -0.000944099 -0.001501948 0.006091577 -0.002629516 -0.004505722 -0.004115521 0.000575295 -0.000274200 -0.001247893 0.000634332 -0.001035404 0.001849384 0.001578516 -0.001332431 0.002345327 -0.003296678 -0.001532043 0.002565781 0.000847933 -0.003816886 0.004016336 -0.001670591 -0.002925231 0.003162467 -0.004807583 0.001416433 -0.001572253 0.005754390 0.006560333 -0.006829836 -0.003967081 0.001474626 -0.001630965 -0.000844277 0.001943213 -0.002083323 0.001265876 -0.002945027 0.003160859 -0.003860845 -0.001098557 0.001118093 0.049545604 0.010365204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.72482616001 -1016.72486306263 -0.000036902617 -1016.72486310583 -0.000000043196 -1016.72486316124 -0.000000055412 -1016.72486320353 -0.000000042293 -1016.72486320615 -0.000000002616 -1016.72486320624 -0.000000000097 -1016.72486320626 -0.000000000013 -1016.72486320627 -0.000000000009 -1016.72486321 9 1.011537873811e+03 -5.986389847046e+03 2.147598520113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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 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 -18.819623 -18.763412 -14.054904 -10.064290 -9.971188 -9.963430 -9.929545 -9.923713 -9.920439 -9.919992 -9.916062 -9.913549 -9.912879 -9.910437 -9.909444 -9.908491 -9.905884 -9.905511 -9.903449 -9.903363 -9.902981 -9.882520 -9.882487 -9.882379 -1.024201 -0.950230 -0.884000 -0.798695 -0.783172 -0.751475 -0.739354 -0.711980 -0.680557 -0.679227 -0.676377 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1.410489 1.439605 1.458440 1.485855 1.543237 1.711660 1.739750 22.260495 22.324742 22.383627 22.473262 22.533118 22.563762 22.569546 22.578017 22.588353 22.615428 22.631669 22.632824 22.654690 22.662916 22.684123 22.712922 22.716177 22.730139 22.760816 22.784825 22.793486 31.490633 41.515464 41.532997 29.115365 29.116977 22.044203 15.959166 15.957179 15.955925 15.953465 15.953756 15.960526 15.954490 15.955679 15.955349 15.954688 15.955219 15.955295 15.953933 15.954480 15.954296 15.954025 15.954358 15.953550 15.956050 15.956739 15.956713 2.439595 2.765881 2.036520 1.524757 1.506519 1.526101 1.450971 1.641093 1.629168 1.640896 1.666374 1.709134 1.332664 1.336059 1.760304 1.512879 1.529510 1.497149 1.548957 1.627056 1.491490 1.269469 1.477553 1.422343 1.239639 1.521110 1.276845 1.466835 1.456804 1.689694 1.283497 1.366395 1.524721 0.965348 1.257388 1.423875 1.250983 1.111671 1.364751 1.341767 1.003275 1.409938 1.250894 1.523918 1.516330 1.055875 1.469386 1.214596 1.494629 1.482228 1.351178 1.433643 1.195003 1.629738 1.387732 1.408358 2.444011 1.172305 1.149076 1.485923 1.465711 1.501809 1.435172 1.735927 1.407685 1.755882 1.934793 1.735060 1.658975 2.123398 1.402257 1.698333 1.269620 1.241146 1.313400 1.268767 1.182951 1.292607 1.108742 1.157225 1.424054 1.837526 1.332680 1.355506 1.273680 1.539302 1.540475 1.021141 0.987491 1.288865 1.431319 0.967655 1.319745 1.449745 1.767278 1.148443 1.238974 1.392775 1.035988 1.299227 1.498004 1.282451 1.445816 1.179817 1.299864 1.582733 1.722246 1.271099 1.672104 1.733172 1.444263 1.746223 1.138776 1.152901 1.870406 1.310770 1.310324 1.259651 1.777684 1.647365 1.613690 1.631960 1.396830 1.836217 1.531926 1.634198 1.642639 1.561743 1.902138 1.476785 1.896069 1.628217 1.958259 1.474953 1.911960 2.071249 0.972282 2.112603 2.123072 1.914597 1.581102 1.562645 2.338074 1.662668 2.505100 2.259266 2.054657 1.962776 1.864374 2.328258 1.730956 1.651932 2.241398 2.181607 1.561865 2.259764 1.543599 2.098638 2.745190 1.619795 2.510642 1.820750 2.041917 1.642136 2.320995 2.247661 2.111202 2.410772 3.195563 2.550144 2.594190 3.241627 2.261207 2.657251 2.242787 2.611538 2.949006 2.551459 2.206319 2.394854 2.345466 1.942642 2.172100 2.450631 2.530323 2.556822 2.531321 2.992708 2.981570 2.808410 2.759601 2.605578 2.936675 2.967138 3.166802 2.861027 2.857318 2.978213 3.015347 2.945411 2.907228 2.818033 2.914563 2.937106 2.771866 2.936442 2.688709 2.636995 2.799263 2.942369 2.645776 2.571979 2.602139 2.905562 2.646778 2.703785 2.845079 2.922754 2.946287 2.672564 2.654657 2.559317 3.059641 2.935200 3.053967 2.835230 3.161732 3.254646 3.049053 2.933103 3.236452 3.226338 5.056442 5.218964 57.410692 57.407178 57.394630 57.405964 57.410177 57.399402 57.407866 57.408766 57.397573 57.409075 57.398015 57.396719 57.402584 57.399215 57.401325 57.399584 57.387789 57.398890 57.389704 57.377513 57.383221 80.072421 105.847123 105.842563 1.011537873811D+03 PT6868.600S 2018-02-22T11:42:10.000+01:00 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 O O N 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 -0.325935 -0.224164 -0.493076 0.155877 0.497076 -0.714838 -0.757881 -0.727054 -0.400779 -0.359934 -0.347160 -0.467011 0.371854 0.138682 0.354527 0.429405 -0.327280 -0.371115 -0.469088 -0.425083 -0.244356 0.225179 -0.280019 -0.241533 0.213872 0.226360 0.223445 0.212907 0.221517 0.226000 0.215330 0.208357 0.228552 0.241040 0.229014 0.294648 0.256717 0.190125 0.297750 0.241572 0.333756 0.244026 0.231415 0.233760 0.233544 0.00000 -9.96343 -9.92954 -9.92371 -9.92044 -9.91999 -9.91606 -9.91355 -9.91288 -9.91044 -9.90944 -9.90849 -9.90588 -9.90551 -9.90345 -9.90336 -9.90298 -9.88252 -9.88249 -9.88238 -1.02420 -0.95023 -0.88400 -0.79869 -0.78317 -0.75147 -0.73935 -0.71198 -0.68056 -0.67923 -0.67638 -0.65634 -0.61648 -0.61426 -0.60832 -0.57444 -0.57195 -0.55597 -0.54693 -0.52455 -0.51280 -0.49276 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 N 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|45 H 1S|2S 1.13228 0.85942 0.94092 0.89286 1.00235 1.24071 1.20554 0.22030 0.44974 0.40075 1.13251 0.85918 0.97369 0.85644 1.28702 1.05587 1.04447 0.41590 0.34943 0.28040 1.15907 0.83119 0.81964 0.73957 0.96085 1.12421 1.05518 0.10977 0.38758 0.27799 1.17439 0.81397 0.72523 0.51637 0.84622 0.85545 0.86016 0.05978 0.00859 0.00668 1.17443 0.81390 0.75376 0.43152 0.90245 0.79459 0.87376 -0.15074 0.08283 -0.18036 1.17429 0.81426 0.72591 0.69934 0.91151 0.90673 0.87704 0.21136 0.21536 0.16265 1.17426 0.81424 0.72365 0.71535 0.90965 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AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000258067 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24628.inp" -scrdir="/scratch/" chk=000258067-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 000258067 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000050 0.106946 0.025747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.540674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.5286004739 282 660 282 85 85 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 45 45 45 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 0 298.2301999999998 AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385442 0.000000 2.234017 2.372204 0.000000 5.816476 6.823380 8.004983 0.000000 4.271778 5.363744 6.458297 1.547050 0.000000 6.466843 7.625061 8.648877 1.558885 2.532345 0.000000 6.623683 7.136975 8.689268 1.550244 2.573086 2.519332 0.000000 6.471362 7.693721 8.669554 1.558880 2.535046 2.542990 2.519118 0.000000 3.782650 4.282504 5.777297 2.606354 1.416202 3.649053 2.920946 3.664589 0.000000 3.683011 5.356000 5.912872 2.570684 1.423488 3.092631 3.900242 3.083751 2.422325 0.000000 2.528163 2.910725 4.389074 3.915290 2.482575 4.824167 4.333633 4.839484 1.415319 2.825913 0.000000 2.373940 4.354280 4.572263 3.877507 2.470742 4.399509 5.042484 4.397298 2.807000 1.406133 2.453176 0.000000 1.427475 2.972433 3.613987 4.397182 2.850488 5.113314 5.209472 5.121877 2.428937 2.436042 1.410529 1.412927 0.000000 4.636668 4.462563 2.456387 10.445132 8.898249 11.042337 11.144362 11.058456 8.229627 8.263994 6.833514 6.881251 6.048057 0.000000 3.627721 3.036204 1.420329 9.320012 7.779048 9.981750 9.903662 10.016127 6.983275 7.309599 5.570518 5.984437 4.962410 1.451498 0.000000 6.001061 5.459859 3.774700 11.773838 10.228271 12.390695 12.391992 12.418949 9.471155 9.661445 8.059442 8.291305 7.388148 1.450374 2.490304 0.000000 4.723168 5.232216 2.906857 10.471517 8.944725 10.982047 11.346190 10.968723 8.490288 8.106785 7.160089 6.700797 6.140558 1.435782 2.545875 2.474802 0.000000 4.377008 2.937903 2.469859 9.697662 8.196171 10.427299 10.073760 10.490345 7.202272 7.955522 5.805508 6.732639 5.526417 2.478391 1.403931 2.849383 3.813391 0.000000 6.466966 5.378624 4.272296 12.051271 10.526457 12.730253 12.500272 12.783014 9.607582 10.141691 8.198419 8.831890 7.759488 2.496400 2.852243 1.433124 3.790276 2.455576 0.000000 7.110939 6.825184 4.944590 12.925669 11.379399 13.493531 13.630983 13.507842 10.714439 10.699834 9.314196 9.303916 8.529009 2.488305 3.801798 1.434581 2.825796 4.283943 2.494258 0.000000 5.785185 4.301696 3.767150 11.101857 9.609118 11.830202 11.428895 11.899458 8.583202 9.380094 7.198285 8.148440 6.951657 2.856226 2.452651 2.449710 4.290801 1.425263 1.394322 3.764136 0.000000 1.420664 1.252008 1.384626 6.812591 5.278544 7.529132 7.388367 7.565619 4.467600 4.940318 3.059561 3.725423 2.519313 3.785084 2.521359 5.005019 4.279495 3.018310 5.254123 6.258556 4.441581 0.000000 6.060514 6.619173 4.304217 11.739574 10.228900 12.203136 12.670535 12.179070 9.840376 9.313785 8.529389 7.914330 7.462193 2.470936 3.818276 2.847700 1.397515 4.948709 4.280822 2.441569 5.125155 5.676420 0.000000 7.145620 7.319739 5.162825 12.919396 11.388849 13.418441 13.764709 13.409366 10.885352 10.557034 9.526296 9.151215 8.570166 2.867833 4.318446 2.466499 2.452185 5.144177 3.774302 1.395048 4.916110 6.543139 1.428852 0.000000 7.555078 8.664742 9.743342 2.202128 3.500617 1.106355 2.743692 2.780470 4.574150 4.112710 5.831790 5.460076 6.187677 12.142876 11.074113 13.490419 12.077263 11.496134 13.816121 14.596467 12.895944 8.608887 13.291682 14.515690 0.000000 6.367373 7.327678 8.454876 2.207885 2.791463 1.105457 2.779827 3.515201 3.593596 3.427686 4.680186 4.539963 5.061942 10.827140 9.731535 12.131858 10.846959 10.101057 12.406871 13.263377 11.474641 7.314853 12.087502 13.252357 1.792499 0.000000 6.288434 7.750378 8.474373 2.219187 2.791042 1.104785 3.501320 2.809511 4.075179 2.802552 5.050735 4.066292 5.030581 10.798347 9.847075 12.185606 10.600617 10.431888 12.644197 13.207469 11.843610 7.476079 11.755619 13.024057 1.787429 1.785906 0.000000 6.566563 6.842656 8.534154 2.212480 2.857623 2.776397 1.105647 3.503844 2.867700 4.213523 4.197103 5.210799 5.196998 10.970638 9.686617 12.170269 11.260507 9.763540 12.201885 13.443493 11.086778 7.203538 12.606351 13.647710 3.094245 2.578612 3.809605 0.000000 7.683887 8.241689 9.775567 2.184479 3.522181 2.739390 1.105460 2.736344 4.019210 4.735526 5.433790 5.978167 6.261617 12.231715 11.002076 13.489217 12.401664 11.178747 13.605477 14.719438 12.532114 8.484479 13.713112 14.829227 2.498020 3.114870 3.755152 1.784270 0.000000 6.565001 6.890884 8.543812 2.212652 2.856478 3.504224 1.105722 2.779405 2.876445 4.206729 4.204130 5.206244 5.198412 10.976928 9.706238 12.185219 11.246634 9.805334 12.235090 13.448450 11.133134 7.225135 12.585356 13.636583 3.766450 3.808804 4.385230 1.793772 1.784693 0.000000 7.558929 8.724295 9.761593 2.201130 3.501995 2.781527 2.740063 1.106354 4.584907 4.107009 5.843228 5.459111 6.194568 12.157579 11.104852 13.516285 12.065604 11.552685 13.864306 14.609840 12.958789 8.640394 13.270238 14.507775 2.559956 3.797340 3.150499 3.761504 2.490955 3.094641 0.000000 6.298457 7.825340 8.501548 2.219647 2.797032 2.807044 3.501378 1.104868 4.093559 2.796396 5.070629 4.068449 5.044601 10.820805 9.888509 12.220767 10.591644 10.502403 12.704581 13.228020 11.920526 7.519341 11.735011 13.019710 3.143694 3.829600 2.621245 4.385148 3.751388 3.813527 1.786922 0.000000 6.371644 7.447948 8.487689 2.208537 2.793961 3.515583 2.782910 1.105368 3.619818 3.410205 4.705417 4.532212 5.073550 10.851623 9.788779 12.177866 10.819412 10.210070 12.496799 13.284499 11.594588 7.376294 12.041115 13.232198 3.798464 4.379118 3.830187 3.812801 3.114676 2.585535 1.792894 1.785870 0.000000 4.669876 4.702732 6.498214 2.829510 2.179414 3.928401 2.522855 3.950117 1.093718 3.423695 2.151606 3.900416 3.407487 8.918105 7.597175 10.082035 9.305335 7.634024 10.080185 11.381656 8.959638 5.134939 10.678511 11.654015 4.689284 3.788150 4.595148 2.286853 3.605516 2.306860 4.704882 4.617721 3.827520 0.000000 4.528922 6.381203 6.717739 2.767296 2.187361 2.946795 4.280685 2.923880 3.424330 1.095893 3.921583 2.155014 3.420142 8.979460 8.133494 10.405372 8.674821 8.878661 10.982990 11.361589 10.297404 5.864437 9.799460 11.103681 3.843024 3.499277 2.323513 4.722873 4.920930 4.711937 3.827681 2.296071 3.461964 4.345110 0.000000 2.812190 2.225502 4.183376 4.790566 3.467281 5.727689 4.940183 5.749139 2.185195 3.916216 1.090311 3.442955 2.178167 6.532264 5.165830 7.636214 7.071157 5.155779 7.600609 8.965119 6.492864 2.800198 8.465785 9.332025 6.696646 5.482712 6.047413 4.669416 6.042249 4.682027 6.713285 6.073222 5.519845 2.480063 5.011882 0.000000 2.537267 4.829293 4.488843 4.755117 3.466459 5.109034 6.030713 5.102150 3.901198 2.184853 3.436129 1.094306 2.167778 6.591045 5.900734 8.034719 6.193900 6.841206 8.739441 8.917073 8.217951 3.955077 7.303723 8.613158 6.140471 5.289956 4.572222 6.234439 6.911291 6.227616 6.136226 4.568625 5.273885 4.994467 2.496085 4.336229 0.000000 3.999437 4.976831 2.613287 9.609048 8.105184 10.083601 10.570048 10.054731 7.776777 7.178147 6.511071 5.778434 5.371350 2.213584 2.823760 3.484236 1.096878 4.216736 4.701122 3.921651 4.976700 3.864197 2.136166 3.428339 11.169758 10.000959 9.648564 10.538403 11.601363 10.514503 11.144329 9.622568 9.946288 8.660923 7.682739 6.571049 5.189543 0.000000 4.130838 2.201687 2.704887 9.021015 7.565181 9.797337 9.269821 9.876691 6.462006 7.495520 5.108484 6.383642 5.069847 3.465330 2.160877 3.940713 4.701368 1.091348 3.440225 5.375283 2.189423 2.710224 5.924538 6.211776 10.839917 9.441689 9.902510 8.915893 10.370221 8.971556 10.910760 9.988929 9.580678 6.784866 8.483717 4.333057 6.663332 4.928782 0.000000 7.560457 6.390688 5.367949 13.114888 11.595975 13.797847 13.526191 13.855693 10.647834 11.232628 9.244213 9.926600 8.843779 3.483520 3.947943 2.186041 4.658941 3.452830 1.095703 2.714727 2.170947 6.332492 4.905919 4.105765 14.881086 13.454576 13.725064 13.205724 14.631293 13.242677 14.934241 13.790665 13.553489 11.082564 12.078066 8.605534 9.831813 5.642482 4.350459 0.000000 2.222288 3.207598 1.020180 7.998367 6.462700 8.564762 8.845738 8.560636 5.993908 5.708120 4.683237 4.310688 3.642277 2.601536 2.102835 4.043043 2.500938 3.370850 4.824067 4.993714 4.554371 2.025522 3.849531 4.929348 9.660408 8.442022 8.263967 8.769963 9.903490 8.762408 9.657018 8.264844 8.430762 6.834253 6.384830 4.703231 3.993225 1.869010 3.715303 5.901943 0.000000 8.109420 7.630873 5.907770 13.911394 12.364426 14.495129 14.563209 14.517653 11.642375 11.731490 10.232750 10.342221 9.516047 3.473772 4.668165 2.180187 3.922234 4.904004 2.703156 1.096477 4.091722 7.175154 3.441425 2.166824 15.598157 14.237170 14.238156 14.345142 15.658348 14.355899 15.619135 14.267329 14.272817 12.261994 12.418001 9.814800 9.986886 5.018120 5.977151 2.460445 6.037455 0.000000 6.494150 4.701245 4.640390 11.512047 10.064809 12.275746 11.700382 12.362454 8.938734 9.974753 7.602146 8.816049 7.541903 3.951256 3.432755 3.446606 5.385997 2.173865 2.164034 4.654850 1.095203 5.094427 6.195389 5.892600 13.315997 11.876378 12.377310 11.301631 12.793468 11.362160 13.394996 12.471543 12.027966 9.191458 10.941486 6.782090 8.990256 6.055798 2.500932 2.508759 5.506075 4.797698 0.000000 6.432026 7.318516 4.951751 11.912993 10.441970 12.310913 12.947772 12.266814 10.196541 9.412877 8.951630 8.041685 7.777142 3.460252 4.705296 3.942963 2.162608 5.926572 5.376081 3.430928 6.195966 6.272040 1.095268 2.189915 13.380831 12.251897 11.774883 12.941855 13.957721 12.908058 13.341197 11.732251 12.170701 11.099188 9.783533 9.010328 7.308130 2.446370 6.853684 5.983130 4.310378 4.344149 7.273561 0.000000 8.161847 8.411896 6.232035 13.898676 12.377810 14.367159 14.785124 14.350519 11.921504 11.494587 10.575436 10.092386 9.580046 3.962913 5.413578 3.460550 3.439501 6.212495 4.659349 2.167056 5.889504 7.615401 2.190380 1.095135 15.459938 14.216510 13.929210 14.685142 15.841032 14.668930 15.445081 13.916731 14.183068 12.710951 11.989520 10.408789 9.493627 4.318948 7.287579 4.805104 5.939654 2.505175 6.815372 2.517601 0.000000 C21H21NO2 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 0 298.2301999999998 AuxInfo=1/0/N:6,7,8,24,23,21,20,19,17,18,9,10,11,12,16,5,13,14,15,22,4,3,2,1/E:(1,2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OO1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;;s3s14;s14;s14;s15;s16;s16;s18s19;s1s2s3;s17;s20s23;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s17;s18;s19;s3;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7803292 0.0742131 0.0688248 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= 17391 NPrTT= 88977 LenC2= 13094 LenP2D= 40579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.23859675539 -1016.14413023990 0.094466515498 -1016.52225563982 -0.378125399927 -1016.50499313116 0.017262508665 -1016.64984092585 -0.144847794686 -1016.72339637937 -0.073555453530 -1016.72403201796 -0.000635638582 -1016.72466373976 -0.000631721799 -1016.72471401474 -0.000050274982 -1016.72471863312 -0.000004618376 -1016.72484423666 -0.000125603542 -1016.72485331648 -0.000009079823 -1016.72485057910 0.000002737383 -1016.72485368010 -0.000003101006 -1016.72485379738 -0.000000117276 -1016.72485379817 -0.000000000794 -1016.72485379836 -0.000000000181 -1016.72485379838 -0.000000000025 -1016.72485380 18 1.011537887613e+03 -5.986389920265e+03 2.147598578380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 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= 620000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 8.20D+02 1.78D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.25D+02 4.09D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.48D-01 8.38D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.56D-04 1.81D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 6.87D-08 2.55D-05. 18 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.49D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.75D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 650 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.842 8.972 263.134 0.043 -0.482 117.430 645.311 22.917 595.218 -0.059 -2.048 179.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5466S 2018-02-22T12:05:09.000+01:00 -18.81962 -18.76339 -14.05491 -10.06428 -9.97119 -9.96343 -9.92955 -9.92372 -9.92044 -9.91999 -9.91607 -9.91355 -9.91288 -9.91043 -9.90944 -9.90849 -9.90588 -9.90551 -9.90344 -9.90336 -9.90298 -9.88252 -9.88249 -9.88239 -1.02420 -0.95022 -0.88400 -0.79870 -0.78317 -0.75148 -0.73936 -0.71198 -0.68056 -0.67923 -0.67638 -0.65634 -0.61648 -0.61426 -0.60832 -0.57444 -0.57195 -0.55597 -0.54693 -0.52455 -0.51280 -0.49277 -0.48648 -0.46344 -0.44554 -0.43588 -0.43206 -0.42562 -0.41703 -0.40882 -0.39871 -0.39353 -0.38991 -0.38913 -0.37953 -0.37898 -0.37518 -0.36620 -0.36039 -0.35798 -0.34919 -0.33891 -0.33805 -0.33609 -0.32509 -0.31787 -0.31167 -0.30886 -0.30592 -0.30403 -0.29497 -0.28470 -0.28387 -0.27908 -0.27734 -0.24130 -0.23730 -0.22828 -0.22719 -0.20628 -0.18645 -0.07750 -0.04724 -0.04362 -0.03789 -0.01960 0.00840 0.04396 0.04735 0.05488 0.08075 0.09658 0.09914 0.10337 0.10998 0.11458 0.11901 0.12107 0.12211 0.12604 0.12937 0.13213 0.14384 0.14648 0.14837 0.14945 0.15552 0.16573 0.16614 0.17406 0.17537 0.17667 0.17853 0.19098 0.19857 0.20539 0.21153 0.21632 0.21805 0.22170 0.22907 0.23661 0.23759 0.23918 0.24162 0.24517 0.25215 0.26405 0.26994 0.27258 0.27964 0.28044 0.28682 0.29038 0.29350 0.29662 0.30053 0.30731 0.30977 0.32281 0.32380 0.33107 0.33957 0.34294 0.34349 0.35054 0.35597 0.35835 0.35981 0.36150 0.37338 0.37405 0.37513 0.38065 0.38613 0.38964 0.39035 0.39261 0.39482 0.39834 0.39935 0.40935 0.41224 0.42086 0.42224 0.42440 0.43281 0.43699 0.43798 0.45126 0.45445 0.45607 0.46423 0.48170 0.48865 0.49232 0.49351 0.50194 0.51627 0.52321 0.54098 0.55123 0.56305 0.56481 0.57763 0.58428 0.59583 0.60039 0.61833 0.62254 0.62680 0.63730 0.64772 0.65380 0.67680 0.67830 0.70664 0.71224 0.73486 0.73695 0.75528 0.76627 0.78758 0.81026 0.81222 0.82886 0.84555 0.87193 0.87940 0.89735 0.91960 0.92254 0.92640 0.94533 0.95262 0.95585 0.96254 0.96758 0.97656 0.99551 1.00652 1.01808 1.04022 1.05320 1.05884 1.06142 1.08564 1.08946 1.09527 1.11717 1.13759 1.14031 1.15150 1.15862 1.16950 1.17992 1.18708 1.19378 1.22438 1.24020 1.25478 1.25802 1.28815 1.29772 1.31722 1.33267 1.40390 1.41048 1.43960 1.45844 1.48584 1.54323 1.71170 1.73975 22.26049 22.32474 22.38364 22.47326 22.53312 22.56376 22.56954 22.57802 22.58835 22.61543 22.63167 22.63282 22.65469 22.66292 22.68412 22.71292 22.71618 22.73014 22.76081 22.78482 22.79349 31.49062 41.51547 41.53302 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 O O N 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 -0.344905 -0.255103 -0.464929 0.133007 0.504259 -0.698533 -0.745662 -0.699020 -0.409248 -0.376455 -0.336974 -0.453114 0.372714 0.157363 0.336792 0.433579 -0.336548 -0.373797 -0.468759 -0.424225 -0.234451 0.233708 -0.273220 -0.242703 0.208114 0.224028 0.214249 0.217218 0.216905 0.217687 0.208089 0.213212 0.224119 0.248717 0.230652 0.297716 0.248789 0.192169 0.298305 0.239318 0.337056 0.240153 0.228722 0.229715 0.231289 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 N C C C C C C C C C C C C C C C C C C C C C -0.344905 -0.255103 -0.127873 0.133007 0.504259 -0.052142 -0.093852 -0.053599 -0.160530 -0.145804 -0.039258 -0.204325 0.372714 0.157363 0.336792 0.433579 -0.144380 -0.075492 -0.229441 -0.184072 -0.005728 0.233708 -0.043506 -0.011415 0.00000 -1.44433925e-02 -8.62470213e-01 -5.99249908e-03 4.10842166e+02 8.97169649e+00 2.63133567e+02 4.34096964e-02 -4.82375874e-01 1.17430408e+02 -11.0883 -9.1409 -2.9505 -0.0011 0.0003 0.0008 3.8931 18.0677 39.8424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0400 17.4551 39.8385 44.6713 50.3661 62.5888 101.7045 124.2501 142.6135 166.5634 176.2872 196.6993 222.3951 246.1434 255.5121 273.5515 276.3295 311.6727 314.0507 339.0643 351.0673 362.3149 409.1151 417.0238 425.1657 430.4510 457.9495 471.2502 478.5355 510.6172 522.4590 546.5337 558.2481 594.9883 625.1492 629.8438 645.1011 664.3114 691.8045 703.5977 734.5014 739.4026 739.8335 782.4879 782.8719 807.1270 823.1638 832.1033 839.5540 850.2826 868.7975 868.9357 917.3028 923.0264 930.7929 942.9770 945.6986 951.3918 957.5639 976.0039 985.4015 992.4640 1005.7768 1020.3278 1025.3573 1030.1002 1054.1299 1091.9582 1109.7821 1120.7548 1146.3809 1155.6216 1166.1414 1183.3460 1195.6552 1205.4071 1211.1318 1217.5354 1236.4478 1271.7101 1273.0964 1289.0502 1305.4828 1364.7876 1367.7589 1374.6521 1376.0394 1403.4810 1409.0525 1410.2649 1420.4349 1443.8113 1455.3629 1459.3971 1464.8852 1467.4822 1478.1340 1486.3320 1486.8099 1495.9398 1501.9219 1540.4427 1582.7713 1591.8522 1599.6241 1616.5596 1635.9570 1677.1366 2972.0591 2972.9636 2978.0537 3066.6274 3068.1864 3070.7708 3076.3718 3078.1311 3080.4887 3110.7586 3126.1225 3130.5473 3130.9686 3144.1127 3155.3531 3158.4642 3163.6634 3164.8307 3191.8048 3205.9510 3566.4488 3.6943 5.1778 6.9282 5.1274 3.4795 4.6754 4.4088 5.1538 4.3418 4.6297 4.0536 1.1639 3.2822 2.8835 1.1348 3.8969 5.3306 1.0465 3.5521 3.9932 2.5025 3.9080 2.9812 2.9336 4.3358 3.6669 3.0010 3.3619 4.4460 6.8891 4.8982 2.4650 2.4831 5.2415 7.2271 1.7318 3.5041 5.7417 4.0854 8.6583 3.3655 1.4861 4.0719 5.5034 2.0464 1.4188 3.7481 1.3531 3.6171 1.4762 3.3667 2.3134 1.7395 1.3592 1.6336 1.2065 8.1810 1.4032 1.3420 1.3404 1.3331 1.3615 2.8749 1.4774 1.3841 3.2373 2.5816 2.2538 2.2736 1.3859 2.3116 1.7022 1.7321 1.1141 1.2628 2.9868 1.7504 2.3902 1.8936 2.3740 2.0033 2.3999 1.2812 3.8920 2.6211 1.2851 1.1866 1.2097 3.0011 3.2084 5.5302 2.4789 2.3135 1.0508 1.0485 1.0961 1.1357 1.1712 1.5869 1.2839 1.8533 2.7647 7.2091 7.4158 5.2717 6.3555 6.1843 8.4906 1.0347 1.0347 1.0358 1.1000 1.0999 1.1006 1.0985 1.0994 1.0992 1.0865 1.0875 1.0880 1.0870 1.0937 1.0966 1.0898 1.0952 1.1003 1.0943 1.0942 1.0749 0.0001 0.0009 0.0065 0.0060 0.0052 0.0108 0.0269 0.0469 0.0520 0.0757 0.0742 0.0265 0.0956 0.1029 0.0437 0.1718 0.2398 0.0599 0.2064 0.2705 0.1817 0.3023 0.2940 0.3006 0.4618 0.4003 0.3708 0.4399 0.5999 1.0583 0.7878 0.4338 0.4559 1.0933 1.6641 0.4048 0.8592 1.4929 1.1520 2.5254 1.0697 0.4787 1.3132 1.9854 0.7390 0.5446 1.4963 0.5520 1.5021 0.6288 1.4973 1.0291 0.8624 0.6823 0.8339 0.6321 4.3109 0.7483 0.7250 0.7523 0.7627 0.7901 1.7134 0.9062 0.8574 2.0239 1.6902 1.5833 1.6499 1.0257 1.7899 1.3394 1.3878 0.9192 1.0636 2.5570 1.5128 2.0876 1.7056 2.2621 1.9131 2.3496 1.2865 4.2712 2.8891 1.4308 1.3238 1.4039 3.5107 3.7596 6.5741 3.0445 2.8871 1.3187 1.3257 1.3908 1.4620 1.5244 2.0668 1.6928 2.4632 3.8654 10.6406 11.0717 7.9476 9.7855 9.7519 14.0710 5.3851 5.3883 5.4123 6.0947 6.1006 6.1149 6.1251 6.1375 6.1454 6.1948 6.2619 6.2826 6.2781 6.3701 6.4325 6.4053 6.4584 6.4933 6.5684 6.6264 8.0554 0.1415 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