Gaussian 09 GINC-KIMIK2026 CBGUSER 000148606 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 369.09489999999977 0 1 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3875.inp" -scrdir="/scratch/" chk=000148606.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148606 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 21 21 21 22 22 23 23 22 23 20 24 46 24 25 10 11 12 15 20 37 25 44 45 16 17 22 26 27 23 28 29 14 18 19 20 30 31 21 24 32 18 33 19 34 35 36 25 38 39 40 41 42 43 1.7798 1.7797 1.2283 1.3588 0.981 1.2242 1.2287 1.4105 1.4493 1.4492 1.4413 1.3893 1.0157 1.376 1.0149 1.0145 1.3948 1.3949 1.5207 1.0989 1.0967 1.5209 1.0967 1.0988 1.5058 1.3877 1.3877 1.5165 1.0978 1.0969 1.5273 1.517 1.098 1.3949 1.0842 1.3949 1.0843 1.0864 1.0865 1.5173 1.0966 1.0976 1.095 1.0927 1.095 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 10 10 11 15 15 20 25 25 44 7 7 16 7 7 7 22 22 26 7 7 7 23 23 28 14 14 18 13 13 13 20 20 30 8 8 8 21 21 24 10 10 18 10 10 19 13 13 16 13 13 17 3 3 8 15 15 15 25 25 38 1 1 1 11 11 40 2 2 2 12 12 42 4 4 5 6 6 9 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 46 11 12 12 20 37 37 44 45 45 16 17 17 22 26 27 26 27 27 23 28 29 28 29 29 18 19 19 20 30 31 30 31 31 21 24 32 24 32 32 18 33 33 19 34 34 16 35 35 17 36 36 8 14 14 25 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 5 15 15 9 21 21 111.8644 120.4118 120.4189 119.1662 122.6876 117.6155 119.5571 122.5008 120.8892 116.6073 119.9952 120.0077 119.9971 110.0034 109.4009 112.1568 108.5238 112.5254 103.9811 110.0012 112.2111 109.3536 112.533 108.5393 103.9484 119.4913 119.4744 121.0343 113.3473 110.0747 109.3165 107.22 111.4531 105.0841 112.7079 108.1677 106.8246 112.5014 109.1024 107.2433 120.0002 123.7057 116.2939 120.0093 123.6973 116.2934 119.4854 121.0449 119.4695 119.4737 120.9968 119.5293 124.8899 123.5032 111.6065 113.1847 110.234 109.4552 107.7338 109.2175 106.8043 110.2879 107.4789 107.2306 110.86 113.1793 107.5643 110.2892 107.4993 107.2317 110.8995 113.0946 107.591 122.8655 111.9452 125.1652 123.9122 122.3813 113.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 20 37 37 37 15 15 37 37 44 44 45 45 7 7 17 17 7 7 16 16 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 18 18 18 19 19 19 14 14 19 19 14 14 18 18 13 13 30 30 31 31 8 8 8 24 24 24 32 32 32 8 8 21 21 32 32 10 10 33 33 10 10 34 34 15 15 38 38 39 39 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 24 24 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 25 25 25 25 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 18 18 18 18 19 19 19 19 25 25 25 25 25 25 5 15 16 17 16 17 22 26 27 22 26 27 23 28 29 23 28 29 21 24 32 21 24 32 3 14 3 14 6 21 6 21 18 33 18 33 19 34 19 34 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 20 30 31 20 30 31 16 35 16 35 17 36 17 36 3 8 3 8 3 8 25 38 39 25 38 39 25 38 39 4 5 4 5 4 5 13 35 13 35 13 36 13 36 6 9 6 9 6 9 0.6262 178.9217 -0.6047 179.36 -179.9684 -0.0036 81.0764 -159.8028 -44.9696 -99.5521 19.5687 134.402 81.0858 -45.009 -159.8046 -98.2856 135.6195 20.8239 149.5912 -85.3822 29.7789 -34.7323 90.2943 -154.5446 0.0022 179.7851 -175.5936 4.1894 -179.8612 1.0295 -0.4654 -179.5746 179.9663 0.164 0.0015 -179.8007 -179.9575 0.0815 0.0073 -179.9538 -179.3267 61.7558 -59.2058 61.0174 -57.9002 -178.8617 -53.4897 -172.4072 66.6312 -179.3299 61.7014 -59.264 -53.4174 -172.3861 66.6485 61.0636 -57.9051 -178.8705 90.0009 -30.0683 -145.0099 -90.0112 149.9197 34.978 179.9963 -0.1507 0.0086 179.8616 -179.9876 0.1564 0.0002 -179.8559 -60.0019 120.2116 61.6787 -118.1078 176.1681 -3.6184 -56.7947 -177.5262 65.2813 -179.4239 59.8445 -57.348 61.6934 -59.0382 -176.2307 145.0796 -36.6718 -89.7715 88.4772 30.1933 -151.5581 -0.0094 -179.8647 179.8071 -0.0482 -0.0081 179.8501 179.9558 -0.186 -30.5854 148.5393 91.5535 -89.3219 -152.7941 26.3306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 276 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 46 46 46 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= 20100 NPrTT= 100267 LenC2= 15460 LenP2D= 46569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.47D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00191 0.00204 0.00252 0.00416 0.00487 0.00497 0.00542 0.00931 0.01098 0.01217 0.01377 0.01619 0.01778 0.01962 0.01992 0.02015 0.02087 0.02137 0.02165 0.02188 0.02219 0.02237 0.02252 0.02344 0.02735 0.03573 0.03707 0.03763 0.04347 0.04639 0.04751 0.04925 0.05072 0.05161 0.05420 0.05521 0.05587 0.05635 0.05657 0.05806 0.05894 0.06488 0.06654 0.08970 0.09222 0.09365 0.09893 0.12699 0.12877 0.12916 0.13465 0.15031 0.15454 0.15811 0.15919 0.15993 0.16008 0.16033 0.16071 0.16073 0.16136 0.16208 0.16489 0.18163 0.18541 0.19876 0.20358 0.21891 0.22025 0.22265 0.22332 0.22515 0.22984 0.23055 0.23516 0.23698 0.24221 0.24763 0.24950 0.25018 0.25108 0.25336 0.25457 0.25595 0.27395 0.27769 0.29842 0.30198 0.30319 0.30615 0.31035 0.31387 0.32984 0.33806 0.33882 0.33895 0.33949 0.34047 0.34133 0.34229 0.34262 0.34357 0.34457 0.34616 0.34648 0.34852 0.35196 0.35263 0.35435 0.35796 0.37125 0.38487 0.39608 0.40630 0.42588 0.43155 0.44687 0.45124 0.45202 0.45245 0.46229 0.47497 0.48300 0.48997 0.49324 0.50332 0.51421 0.52967 0.88191 0.91567 0.92590 RFO step: Lambda=-1.52899899D-08. 1 2 0.00097703 0.00000051 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.57517 3.57845 2.39256 2.64686 1.88065 2.35731 2.38612 2.67867 2.78201 2.77992 2.75718 2.62928 1.92944 2.61725 1.92404 1.92781 2.70007 2.69616 2.91186 2.08748 2.08659 2.91178 2.08735 2.08707 2.88913 2.67910 2.67252 2.89989 2.08928 2.08984 2.92713 2.90240 2.09431 2.65796 2.06764 2.66566 2.06761 2.07105 2.07429 2.90803 2.08929 2.09294 2.07915 2.07720 2.07911 2.07738 1.91325 2.12036 2.11565 2.04715 2.11990 2.07026 2.07674 2.13833 2.06494 2.07991 2.11719 2.11801 2.04799 1.93639 1.90644 1.93760 1.90143 1.92019 1.85985 1.93152 1.93734 1.90962 1.91947 1.90429 1.86000 2.11347 2.11755 2.05209 1.95674 1.92300 1.91686 1.85139 1.93902 1.87411 1.96101 1.93084 1.86268 1.93327 1.88706 1.88552 2.11450 2.10831 2.06037 2.10850 2.11031 2.06437 2.11910 2.08004 2.08401 2.12416 2.08874 2.07029 2.13173 2.13773 2.01318 1.93219 1.88914 1.93418 1.87861 1.95007 1.87690 1.90848 1.84667 1.84948 1.95798 1.96480 1.92926 1.91273 1.84568 1.84808 1.95978 1.96076 1.92973 2.14060 1.92936 2.21322 2.13540 2.13389 2.01335 0.04157 -3.10387 -0.05057 3.09161 3.08521 -0.05580 1.48158 -2.70524 -0.65935 -1.65441 0.44195 2.48784 1.47914 -0.65728 -2.70516 -1.66804 2.47873 0.43085 2.42868 -1.68386 0.36322 -0.90786 1.26278 -2.97332 -0.05076 3.12545 -2.99670 0.17951 3.12605 -0.05044 -0.01237 3.09432 -3.13770 0.00129 0.00333 -3.14086 3.13378 -0.00960 -0.00726 3.13255 3.13143 1.08831 -1.10102 1.03208 -1.01103 3.08282 -1.00078 -3.04390 1.04995 -3.10633 1.13114 -1.05706 -0.95952 -3.00523 1.08976 1.07478 -0.97093 3.12405 0.90219 -1.15540 3.06681 -2.25326 1.97234 -0.08864 3.12183 -0.02882 -0.00641 3.12613 -3.12578 0.01135 0.00243 3.13956 -1.42823 1.67862 0.67150 -2.50484 2.70276 -0.47358 -1.23939 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0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00009 0.00001 -0.00019 0.00050 0.00048 0.00034 0.00032 -0.00035 -0.00035 -0.00030 -0.00020 -0.00020 -0.00015 -0.00034 -0.00034 -0.00035 -0.00049 -0.00049 -0.00050 -0.00021 -0.00038 -0.00031 -0.00011 -0.00028 -0.00021 -0.00007 0.00012 -0.00017 0.00002 0.00021 0.00018 0.00010 0.00007 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00011 0.00007 0.00007 0.00012 0.00009 0.00009 0.00012 0.00009 0.00009 -0.00006 -0.00008 -0.00011 0.00000 -0.00002 -0.00005 -0.00004 -0.00007 -0.00009 -0.00053 -0.00049 -0.00050 -0.00067 -0.00064 -0.00065 -0.00011 -0.00019 0.00003 -0.00005 0.00014 0.00012 0.00000 -0.00002 0.00087 0.00068 0.00084 0.00065 0.00082 0.00063 0.00043 0.00058 0.00053 0.00053 0.00068 0.00063 0.00053 0.00068 0.00063 -0.00055 -0.00076 -0.00063 -0.00084 -0.00062 -0.00083 -0.00006 0.00002 -0.00001 0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00188 -0.00186 -0.00203 -0.00200 -0.00193 -0.00190 3.57520 3.57846 2.39254 2.64680 1.88067 2.35735 2.38614 2.67868 2.78199 2.77993 2.75720 2.62935 1.92944 2.61725 1.92403 1.92781 2.70005 2.69624 2.91191 2.08746 2.08658 2.91180 2.08736 2.08705 2.88912 2.67904 2.67260 2.89991 2.08930 2.08979 2.92716 2.90247 2.09428 2.65798 2.06763 2.66561 2.06761 2.07107 2.07430 2.90802 2.08929 2.09292 2.07915 2.07720 2.07910 2.07738 1.91329 2.12036 2.11567 2.04714 2.11988 2.07025 2.07678 2.13831 2.06493 2.07994 2.11723 2.11801 2.04795 1.93635 1.90644 1.93766 1.90145 1.92015 1.85986 1.93154 1.93740 1.90960 1.91942 1.90428 1.86000 2.11352 2.11755 2.05204 1.95672 1.92299 1.91691 1.85137 1.93902 1.87410 1.96102 1.93083 1.86273 1.93314 1.88712 1.88556 2.11451 2.10831 2.06036 2.10852 2.11029 2.06438 2.11915 2.08005 2.08396 2.12417 2.08869 2.07031 2.13169 2.13775 2.01320 1.93216 1.88907 1.93417 1.87853 1.95017 1.87698 1.90850 1.84668 1.84946 1.95798 1.96475 1.92929 1.91267 1.84572 1.84808 1.95982 1.96073 1.92975 2.14062 1.92937 2.21319 2.13540 2.13379 2.01344 0.04158 -3.10406 -0.05007 3.09209 3.08555 -0.05548 1.48123 -2.70560 -0.65965 -1.65461 0.44174 2.48769 1.47880 -0.65762 -2.70551 -1.66853 2.47824 0.43035 2.42848 -1.68424 0.36291 -0.90797 1.26251 -2.97353 -0.05083 3.12557 -2.99686 0.17954 3.12626 -0.05026 -0.01227 3.09440 -3.13767 0.00127 0.00338 -3.14086 3.13378 -0.00958 -0.00727 3.13255 3.13153 1.08838 -1.10096 1.03221 -1.01094 3.08291 -1.00066 -3.04381 1.05004 -3.10639 1.13106 -1.05717 -0.95952 -3.00525 1.08971 1.07474 -0.97100 3.12396 0.90167 -1.15588 3.06630 -2.25393 1.97171 -0.08929 3.12172 -0.02901 -0.00638 3.12608 -3.12563 0.01147 0.00243 3.13954 -1.42735 1.67930 0.67234 -2.50420 2.70358 -0.47295 -1.23896 2.98927 0.93505 2.87503 0.82008 -1.23414 0.81217 -1.24279 2.98617 3.03864 -0.10720 -1.05823 2.07911 1.00559 -2.14026 0.00350 -3.12894 -3.13552 0.01523 0.00447 -3.13268 -3.13540 0.01063 -0.66510 2.51138 1.39630 -1.71041 -2.82997 0.34651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005357 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.375481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 21 21 21 22 22 23 23 22 23 20 24 46 24 25 10 11 12 15 20 37 25 44 45 16 17 22 26 27 23 28 29 14 18 19 20 30 31 21 24 32 18 33 19 34 35 36 25 38 39 40 41 42 43 1.8919 1.8936 1.2661 1.4007 0.9952 1.2474 1.2627 1.4175 1.4722 1.4711 1.459 1.3914 1.021 1.385 1.0182 1.0202 1.4288 1.4267 1.5409 1.1046 1.1042 1.5408 1.1046 1.1044 1.5289 1.4177 1.4142 1.5346 1.1056 1.1059 1.549 1.5359 1.1083 1.4065 1.0941 1.4106 1.0941 1.096 1.0977 1.5389 1.1056 1.1075 1.1002 1.0992 1.1002 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 10 10 11 15 15 20 25 25 44 7 7 16 7 7 7 22 22 26 7 7 7 23 23 28 14 14 18 13 13 13 20 20 30 8 8 8 21 21 24 10 10 18 10 10 19 13 13 16 13 13 17 3 3 8 15 15 15 25 25 38 1 1 1 11 11 40 2 2 2 12 12 42 4 4 5 6 6 9 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 46 11 12 12 20 37 37 44 45 45 16 17 17 22 26 27 26 27 27 23 28 29 28 29 29 18 19 19 20 30 31 30 31 31 21 24 32 24 32 32 18 33 33 19 34 34 16 35 35 17 36 36 8 14 14 25 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 5 15 15 9 21 21 109.6214 121.4879 121.2181 117.2933 121.4612 118.6169 118.9886 122.5173 118.3122 119.1702 121.3058 121.353 117.3412 110.9467 109.2312 111.0162 108.9441 110.0189 106.5615 110.6677 111.0012 109.4132 109.9773 109.1076 106.5704 121.093 121.3265 117.5759 112.1128 110.1798 109.8281 106.0768 111.0975 107.3784 112.3575 110.629 106.7235 110.7682 108.1208 108.0326 121.1522 120.7971 118.0505 120.8082 120.912 118.2797 121.4155 119.1776 119.4049 121.7052 119.6757 118.6186 122.1393 122.483 115.3466 110.7062 108.2398 110.8202 107.6362 111.7309 107.5385 109.348 105.8063 105.9671 112.1839 112.5747 110.5384 109.5914 105.7499 105.8869 112.2874 112.3433 110.5655 122.6475 110.544 126.8081 122.3492 122.2629 115.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 20 37 37 37 15 15 37 37 44 44 45 45 7 7 17 17 7 7 16 16 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 18 18 18 19 19 19 14 14 19 19 14 14 18 18 13 13 30 30 31 31 8 8 8 24 24 24 32 32 32 8 8 21 21 32 32 10 10 33 33 10 10 34 34 15 15 38 38 39 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 24 24 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 25 25 25 25 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 18 18 18 18 19 19 19 19 25 25 25 25 25 5 15 16 17 16 17 22 26 27 22 26 27 23 28 29 23 28 29 21 24 32 21 24 32 3 14 3 14 6 21 6 21 18 33 18 33 19 34 19 34 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 20 30 31 20 30 31 16 35 16 35 17 36 17 36 3 8 3 8 3 8 25 38 39 25 38 39 25 38 39 4 5 4 5 4 5 13 35 13 35 13 36 13 36 6 9 6 9 6 2.3816 -177.8384 -2.8974 177.1361 176.7693 -3.1972 84.8883 -154.9991 -37.7779 -94.791 25.3217 142.5429 84.7484 -37.6593 -154.9941 -95.5715 142.0208 24.6861 139.1534 -96.4781 20.8112 -52.0164 72.3522 -170.3585 -2.9082 179.0751 -171.698 10.2853 179.1092 -2.8902 -0.709 177.2916 -179.7769 0.074 0.1909 -179.9582 179.5521 -0.5502 -0.4157 179.482 179.4174 62.3557 -63.084 59.1341 -57.9276 176.6326 -57.3407 -174.4024 60.1579 -177.9799 64.8096 -60.5649 -54.9763 -172.1869 62.4387 61.5801 -55.6304 178.9951 51.6918 -66.1993 175.7151 -129.102 113.0068 -5.0787 178.8676 -1.651 -0.3674 179.114 -179.0938 0.6504 0.1393 179.8835 -81.8314 96.1777 38.474 -143.5169 154.8565 -27.1344 -71.0117 171.2395 53.5439 164.6968 46.9479 -70.7476 46.5033 -71.2456 171.0589 174.1325 -6.0989 -60.5959 119.1727 57.6513 -122.5801 0.2037 -179.2765 -179.6511 0.8687 0.2565 -179.4903 -179.6438 0.6094 -37.9993 143.9982 80.1181 -97.8844 -162.035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.09489999999977 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.285850 0.000000 8.924751 8.897524 0.000000 12.871870 11.894479 3.952104 0.000000 12.535766 11.856205 3.981041 2.269444 0.000000 10.895351 7.585944 4.205193 4.888702 5.244230 0.000000 4.015583 4.015476 6.542761 10.278883 9.983254 7.294172 0.000000 10.303353 9.063840 2.321866 3.523631 2.795572 3.133071 7.356475 0.000000 12.535264 8.690704 5.861099 5.634433 5.467058 2.299925 8.798959 3.984923 0.000000 4.783170 4.783241 5.255151 8.997984 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3.293893 5.446848 4.574223 7.325537 8.993639 4.591946 0.000000 12.242786 11.223991 3.417161 1.358783 1.224211 4.355518 9.546884 2.396283 4.900323 8.212556 10.394963 10.250731 5.694531 4.458188 1.517003 7.754623 7.561607 6.523359 6.292642 3.205220 2.531281 11.035213 10.080390 0.000000 11.786483 8.523254 4.623822 4.547529 4.651347 1.228663 8.202145 2.978298 1.376042 7.107811 9.382779 8.374213 5.400259 4.901200 2.541607 7.339023 6.038716 6.568673 5.074510 4.037662 1.517346 10.292193 7.865721 3.890705 0.000000 2.893463 4.546799 8.064901 11.855792 11.755316 9.009546 2.089558 9.198087 10.674938 3.363531 1.098887 2.560794 6.049665 7.534212 10.150474 3.885246 4.501077 5.274809 5.743621 8.184474 10.834736 2.140576 3.205963 11.258137 10.016433 0.000000 2.888668 5.532276 6.669506 10.527050 10.474681 8.255898 2.121897 8.075183 10.072104 2.721034 1.096748 3.321620 4.972689 6.369788 9.008745 2.650560 4.063177 3.968928 5.023691 6.931323 9.871759 2.189393 3.862555 9.989262 9.245916 1.729961 0.000000 5.553364 2.888268 7.612591 11.026331 10.547093 7.368582 2.122399 7.818945 8.423253 2.722140 3.327885 1.096660 4.974637 6.371777 8.879309 4.066592 2.648775 5.027024 3.968657 7.220077 9.182934 3.886194 2.189590 10.157574 8.153709 3.531437 4.194474 0.000000 4.559373 2.894190 8.489043 12.077511 11.779513 8.553015 2.088818 9.064334 9.848143 3.363000 2.563746 1.098809 6.049530 7.534130 10.068857 4.501211 3.884267 5.743731 5.274248 8.307246 10.479557 3.220060 2.140887 11.322673 9.463538 2.259755 3.530255 1.729445 0.000000 8.190033 9.053561 2.734549 5.754266 4.609695 5.690420 6.155527 3.095365 6.706731 4.770747 6.832235 7.150375 2.146512 1.097809 4.392749 4.006711 4.512501 2.636264 3.355591 2.119161 5.562760 6.992998 7.634177 4.742483 5.850212 7.877827 6.601132 7.008231 8.070044 0.000000 8.853879 8.384309 3.303926 5.778719 4.468530 4.713333 6.142385 2.445415 5.324077 4.757919 7.130917 6.826096 2.136229 1.096915 3.883318 4.489515 4.006915 3.330374 2.644172 2.172548 4.648094 7.406788 7.211950 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AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.376787 0.000000 8.853874 10.135222 0.000000 12.850230 12.863941 4.519708 0.000000 12.586150 12.117120 3.985635 2.324452 0.000000 9.120574 9.422078 3.919928 4.549709 5.386642 0.000000 4.152409 4.153097 6.945293 10.564809 9.932629 7.038249 0.000000 9.942008 9.495323 2.326606 3.688753 2.823980 3.444353 7.159634 0.000000 10.045077 8.554330 5.476715 5.341741 5.889301 2.320356 7.225131 4.025222 0.000000 4.979234 4.953242 5.631468 9.308557 8.568261 6.115720 1.417492 5.829462 6.417555 0.000000 2.808072 5.021128 7.412197 11.125403 10.718749 7.328573 1.472175 7.938642 7.793171 2.521215 0.000000 4.994252 2.813683 8.118537 11.532617 10.781140 8.065646 1.471071 8.043690 7.884125 2.516917 2.513457 0.000000 7.245602 7.200183 3.240551 6.953801 5.875782 5.022176 4.302159 3.360271 5.597257 2.884679 5.223108 5.219577 0.000000 8.594071 8.551571 2.458595 5.916728 4.558708 5.071688 5.830855 2.473621 5.754744 4.413421 6.716730 6.713578 1.528861 0.000000 10.705246 10.503694 2.832256 2.414672 2.492150 2.902057 8.177977 1.459037 3.712201 6.920864 8.811196 9.120511 4.665289 3.849501 0.000000 4.837070 6.326442 4.571205 8.525158 7.930941 5.401863 2.481038 5.239846 6.205884 1.428816 2.929730 3.831453 2.463133 3.865650 6.224261 0.000000 6.345116 4.783071 5.603204 8.980500 7.979653 6.252331 2.479806 5.347457 6.205347 1.426747 3.833235 2.923377 2.467134 3.871074 6.584490 2.439200 0.000000 6.079071 7.299995 3.252144 7.349114 6.627906 4.821644 3.768369 4.047948 5.803823 2.469637 4.336067 4.985956 1.417716 2.566329 5.098745 1.406532 2.812445 0.000000 7.328627 6.024604 4.578678 7.867310 6.682133 5.753133 3.768232 4.182001 5.805120 2.467177 4.988049 4.333529 1.414239 2.566278 5.527812 2.806058 1.410606 2.422045 0.000000 9.052559 9.391427 1.266086 4.532265 3.572739 3.928185 6.575622 1.391357 4.960686 5.198521 7.273673 7.590140 2.541376 1.534558 2.486706 4.408394 4.879607 3.068102 3.704442 0.000000 11.036649 10.207602 4.154594 2.931174 3.539557 2.457018 8.335927 2.499488 2.472196 7.213625 8.970838 9.161182 5.390627 4.883749 1.548970 6.699379 6.862786 5.802099 5.988337 3.705443 0.000000 1.891898 6.015560 7.827033 11.883964 11.363770 8.350738 2.482658 8.682865 9.057164 3.295232 1.540891 3.372119 5.724226 7.145165 9.618176 3.444497 4.576172 4.751416 5.620379 7.814468 9.979539 0.000000 5.991110 1.893635 8.492667 11.408549 10.800271 7.777874 2.477562 8.064465 7.213605 3.284555 3.375235 1.540848 5.719953 7.152276 9.024602 4.569731 3.428909 5.616597 4.744529 7.867587 8.807209 4.590618 0.000000 12.070382 11.828841 3.611851 1.400658 1.247432 4.303872 9.559515 2.463076 4.976936 8.249942 10.235497 10.476402 5.752568 4.632672 1.535884 7.542229 7.809649 6.311222 6.623686 3.360430 2.538780 10.962206 10.418505 0.000000 9.907433 9.278388 4.322066 4.219294 4.906132 1.262682 7.358454 3.105014 1.384989 6.389811 7.857703 8.216856 5.125059 5.052213 2.540279 5.894618 6.256843 5.257053 5.658271 3.988210 1.538864 8.964458 7.787515 3.883239 0.000000 2.957466 4.617076 8.386836 11.916208 11.586520 7.929052 2.111596 8.777885 8.208094 3.387045 1.104645 2.575821 6.177172 7.685364 9.601460 3.959763 4.559388 5.357474 5.813667 8.213655 9.621443 2.167895 3.148197 11.061998 8.422841 0.000000 2.957103 5.739430 6.823254 10.428168 10.213902 6.495779 2.133645 7.447008 7.153693 2.712662 1.104174 3.372847 5.047690 6.469627 8.181934 2.660412 4.092913 3.991904 5.055260 6.804118 8.318620 2.181383 3.953958 9.633140 7.138968 1.770534 0.000000 5.713464 2.941651 8.137708 11.581852 10.617240 8.458919 2.132800 7.981150 8.216096 2.705934 3.370984 1.104577 5.037450 6.454610 9.172270 4.087206 2.652151 5.048412 3.985380 7.508437 9.302082 3.948169 2.181115 10.439021 8.513361 3.597815 4.230761 0.000000 4.573965 2.989594 9.010668 12.542711 11.823408 8.966023 2.112781 9.076748 8.855495 3.385671 2.576131 1.104430 6.173584 7.678709 10.136533 4.560828 3.954942 5.812449 5.354958 8.560522 10.187595 3.143885 2.169815 11.505423 9.190317 2.327870 3.598845 1.770787 0.000000 8.694844 9.231233 2.616583 6.366792 4.901440 5.885991 6.286746 3.285366 6.783806 4.896896 7.090388 7.214874 2.173927 1.105597 4.541143 4.230174 4.467864 2.918258 3.242706 2.125294 5.750862 7.289876 7.839668 5.113719 5.984514 8.120354 6.880384 6.899433 8.103983 0.000000 9.397552 8.526929 3.320514 6.012256 4.365907 5.575634 6.294743 2.593955 5.866220 4.901687 7.342453 6.977421 2.169660 1.105894 4.034713 4.632159 4.055284 3.467603 2.646453 2.190800 4.949465 7.839461 7.308506 4.642202 5.308152 8.253982 7.189958 6.595340 7.988181 1.782056 0.000000 10.211239 10.746355 2.374982 2.640237 3.184212 2.505499 8.079797 2.070658 4.000096 6.861644 8.541426 9.156038 4.745710 4.049669 1.108261 5.977263 6.748972 4.874869 5.787502 2.539829 2.166885 9.279414 9.145090 2.154301 2.652733 9.353964 7.818336 9.297524 10.115535 4.614537 4.505303 0.000000 4.007150 6.801274 4.976893 8.977601 8.589218 5.629846 2.739021 5.942258 6.674913 2.199892 2.591859 4.204218 3.436357 4.716050 6.769889 1.094146 3.444440 2.150086 3.899579 5.061919 7.236523 2.939884 4.988786 8.108335 6.314445 3.631892 2.073087 4.648557 4.731774 4.975996 5.580943 6.361756 0.000000 6.807824 3.938794 6.600371 9.735909 8.665272 7.027647 2.739892 6.107068 6.666724 2.199232 4.206606 2.587610 3.440273 4.722261 7.350387 3.445457 1.094133 3.905942 2.156242 5.782313 7.499682 4.996379 2.919394 8.545272 6.904688 4.729713 4.653361 2.071898 3.629008 5.335230 4.705201 7.616455 4.374610 0.000000 6.315281 8.327675 2.599537 6.919453 6.367736 4.609512 4.645259 3.988334 5.996745 3.456023 4.961754 5.954697 2.173937 2.764296 4.846012 2.166363 3.908314 1.095955 3.417715 2.846478 5.713053 5.240283 6.592653 5.988496 5.227735 5.998210 4.451588 6.078690 6.715013 2.900453 3.826486 4.417740 2.459210 5.001804 0.000000 8.351178 6.237497 5.044776 7.890374 6.484736 6.250612 4.640452 4.246604 6.017727 3.450351 5.953322 4.951779 2.177629 2.775042 5.642972 3.903594 2.162859 3.423239 1.097668 3.990115 6.066696 6.594137 5.223077 6.581837 5.948346 6.711132 6.083337 4.437905 5.988230 3.467534 2.393316 6.092624 4.997218 2.454760 4.333847 0.000000 10.331000 9.153405 3.223961 4.173353 2.964690 4.074318 7.212664 1.021016 4.097172 5.891372 8.146375 7.932135 3.457376 2.598266 2.144353 5.536710 5.178225 4.420541 3.962191 2.086933 2.777187 8.943968 7.873439 2.878242 3.472270 8.943960 7.763456 7.773696 9.002403 3.503482 2.288022 2.990774 6.363743 5.792296 4.581962 3.777916 0.000000 11.849177 11.193736 4.831184 2.483628 3.771376 2.890613 9.326723 3.424425 3.020627 8.235042 9.881512 10.179974 6.430741 5.859733 2.166496 7.656830 7.944071 6.761175 7.082459 4.572612 1.105604 10.892935 9.787910 2.656663 2.149744 10.509590 9.166689 10.362520 11.189456 6.653344 5.946715 2.552872 8.113853 8.588303 6.567165 7.166613 3.757118 0.000000 11.517524 9.962703 4.795639 3.451565 3.595312 3.341907 8.490408 2.733223 2.581925 7.370788 9.272753 9.162217 5.544347 5.021593 2.201247 7.049421 6.822977 6.177766 5.919532 4.087920 1.107539 10.331387 8.718482 2.887901 2.203816 9.887563 8.722410 9.218158 10.224568 5.954144 4.846736 3.093094 7.708088 7.326806 6.254092 5.810841 2.586442 1.785217 0.000000 2.433880 5.714237 8.628362 12.713345 12.053934 9.263393 2.791388 9.384655 9.816934 3.755821 2.205705 3.220937 6.268822 7.700362 10.407641 4.191993 4.840125 5.466242 5.974156 8.522667 10.768642 1.100239 4.577364 11.727077 9.794412 2.521526 3.109199 3.646552 2.726954 7.814197 8.298507 10.141920 3.878812 5.059624 6.054540 6.849652 9.557567 11.721975 11.041225 0.000000 2.435502 6.673433 7.077168 11.302803 10.707571 8.056853 2.802324 8.123050 8.948862 3.136311 2.209758 3.894251 5.119652 6.445337 9.087663 2.954775 4.380498 4.092597 5.207836 7.136138 9.604162 1.099209 5.180215 10.359989 8.702460 3.102965 2.556980 4.269560 3.882807 6.466843 7.202478 8.717748 2.437553 4.974091 4.480060 6.207036 8.434729 10.517557 9.994382 1.807590 0.000000 5.698071 2.434620 8.823320 11.649540 11.250217 7.728231 2.806273 8.474252 7.209752 3.774832 3.243388 2.206935 6.300758 7.747983 9.303842 4.868087 4.203291 6.006981 5.489267 8.301750 8.991296 4.590453 1.100218 10.757552 7.830202 2.741665 3.679961 3.108466 2.511303 8.456862 7.997939 9.338889 5.084594 3.876957 6.887187 6.064643 8.370917 9.908125 8.982706 4.688286 5.314962 0.000000 6.633133 2.435978 7.824042 10.492270 9.868260 7.008635 2.773640 7.175524 6.282621 3.099844 3.868475 2.206928 5.098067 6.442868 8.125049 4.341699 2.927278 5.177242 4.076372 7.105423 7.852357 5.157831 1.099300 9.495372 6.897280 3.860261 4.240438 2.567531 3.102969 7.226403 6.517298 8.327740 4.929596 2.418484 6.174026 4.461924 6.923129 8.842624 7.699752 5.282154 5.575745 1.807943 0.000000 10.799084 8.638531 6.037424 5.484962 5.876132 3.241565 7.718410 4.266391 1.018159 6.900824 8.418616 8.232426 5.990048 6.056966 4.003043 6.833578 6.497669 6.398226 6.042565 5.362987 2.645955 9.707540 7.470309 5.083513 2.114449 8.805542 7.869937 8.477096 9.236450 7.119064 5.982326 4.522298 7.406014 6.834763 6.678144 6.076296 4.111368 3.160841 2.327076 10.398968 9.614988 7.544649 6.472309 0.000000 9.492547 8.084667 5.953435 6.220214 6.820764 2.550065 6.823581 4.763474 1.020153 6.186935 7.273984 7.466562 5.830070 6.223811 4.539351 6.031817 6.138893 5.854169 5.966285 5.520155 3.409613 8.607471 6.714177 5.884317 2.073431 7.587501 6.606033 7.918186 8.375349 7.244807 6.425791 4.665541 6.396643 6.569579 6.088867 6.297620 4.883253 3.904684 3.597510 9.377810 8.603036 6.576596 5.858208 1.757804 0.000000 13.722690 13.715120 5.189003 0.995198 2.410798 5.544254 11.434081 4.422419 6.268284 10.146963 12.023179 12.389556 7.677526 6.523910 3.288151 9.361613 9.765577 8.135131 8.591521 5.210261 3.844105 12.737238 12.292957 1.971911 5.191536 12.837099 11.345670 12.389456 13.407473 6.876563 6.546295 3.548144 9.832151 10.508043 7.685993 8.545155 4.820850 3.362109 4.217377 13.550452 12.117403 12.571085 11.365573 6.335277 7.170383 0.000000 0.2438504 0.0682126 0.0624318 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 100267 LenC2= 15574 LenP2D= 46735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.29D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 276 276 276 276 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2005.51388772934 -2005.32037140754 0.193516321798 -2005.85277386343 -0.532402455889 -2005.83558249941 0.017191364022 -2005.99976066242 -0.164178163008 -2006.04830227797 -0.048541615550 -2006.04904634515 -0.000744067181 -2006.04941998989 -0.000373644746 -2006.04945928141 -0.000039291519 -2006.04936942026 0.000089861151 -2006.04936949711 -0.000000076850 -2006.04937018993 -0.000000692815 -2006.04937425319 -0.000004063262 -2006.04937450985 -0.000000256664 -2006.04937451394 -0.000000004090 -2006.04937451412 -0.000000000173 -2006.04937451424 -0.000000000124 -2006.04937451419 0.000000000046 -2006.04937451 18 2.000040219271e+03 -9.517249663516e+03 3.114563390261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75223940e+00 -1.30709030e+00 1.68296185e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027760666 0.027114807 -0.018931611 0.011681940 -0.040748075 0.009381103 -0.001088620 0.015485027 -0.044768547 -0.003164243 -0.008397939 -0.026578014 -0.009187538 0.022635652 0.033817128 0.037904792 -0.003896080 -0.028807655 -0.006374018 0.002053717 0.002120205 0.002738531 -0.005380390 0.002992905 -0.003456318 -0.009296160 0.009871292 0.029953463 -0.010412985 -0.007744891 0.004436648 -0.006871880 -0.003810614 0.009097612 0.002573731 0.000286283 -0.029216200 0.012479779 0.007529226 0.002524538 0.007036209 0.010116188 0.009143889 0.002260541 -0.016547521 -0.007645546 0.021246443 -0.005488233 -0.015708623 -0.013954695 0.010964649 0.010153567 0.003355500 -0.005443060 0.007577263 -0.008307039 0.000691504 -0.004270354 -0.018796518 0.044082558 -0.011617823 0.003210241 0.007772338 -0.014060998 -0.012448404 0.018705850 -0.010871345 0.021135790 -0.012578265 0.003389046 -0.018763318 -0.007703159 -0.021460751 0.004937519 0.018382593 0.004001793 -0.003489733 -0.000608289 -0.004313733 0.006647394 -0.001341726 -0.006431657 -0.003031740 0.003942351 0.005211655 0.000327903 -0.001534998 0.000569938 0.006213145 -0.001374580 -0.003612775 -0.003805759 0.004175081 0.001556362 -0.001270940 -0.004730058 0.007234858 0.000432462 -0.002755450 0.006135858 -0.005000206 -0.000471310 -0.003160982 0.004519393 -0.001008663 -0.004649311 -0.003300226 0.002456713 0.001701328 0.001226534 0.003956287 -0.004712164 0.001242065 -0.005085237 -0.005087837 0.001150604 0.006021492 0.001806865 -0.004143232 0.002262209 -0.006042205 0.001101140 0.000465773 0.002676070 0.002610817 -0.003221971 -0.004968786 0.002635466 0.001929232 -0.003350469 0.001794285 0.001323237 0.004971475 -0.003023684 -0.003813635 -0.007775858 0.008912841 0.001101290 0.044768547 0.012463857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2006.07906840287 -2006.07907841895 -0.000010016082 -2006.07907839814 0.000000020816 -2006.07907845512 -0.000000056986 -2006.07907847403 -0.000000018902 -2006.07907847648 -0.000000002449 -2006.07907847655 -0.000000000077 -2006.07907847657 -0.000000000012 -2006.07907848 8 1.998346240848e+03 -9.464783833366e+03 3.089200986427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695152 -100.691507 -18.824104 -18.781744 -18.744574 -18.734424 -14.039830 -14.037503 -14.034819 -10.049830 -10.019896 -10.004119 -9.970455 -9.965886 -9.962455 -9.958691 -9.956885 -9.956130 -9.936261 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0.107109 0.108182 0.111956 0.115316 0.120246 0.129324 0.131485 0.143650 0.146785 0.148431 0.153866 0.155825 0.164730 0.170333 0.171198 0.173543 0.178631 0.179119 0.181446 0.184222 0.196675 0.205814 0.215718 0.220625 0.227726 0.234203 0.239583 0.241192 0.250375 0.257922 0.264668 0.266775 0.270311 0.280348 0.293584 0.296017 0.308986 0.314038 0.320418 0.321893 0.323667 0.328834 0.332513 0.337893 0.343906 0.355142 0.356889 0.365316 0.367479 0.369092 0.371872 0.377825 0.385476 0.392574 0.405269 0.407849 0.409626 0.414916 0.421203 0.422791 0.424584 0.435732 0.439845 0.450449 0.463704 0.467907 0.472618 0.480440 0.485144 0.486811 0.492530 0.497436 0.509885 0.515395 0.530318 0.535877 0.540016 0.575240 0.577712 0.588294 0.607715 0.611494 0.618429 0.622969 0.638607 0.640820 0.654159 0.662829 0.675481 0.685644 0.690433 0.699489 0.706186 0.709454 0.721188 0.725857 0.752674 0.761513 0.768581 0.774563 0.785255 0.788596 0.802411 0.816338 0.818723 0.837235 0.841740 0.849961 0.865948 0.867451 0.874714 0.882864 0.894091 0.900767 0.910569 0.916973 0.935471 0.942768 0.950837 0.955261 0.976366 0.992332 0.993928 1.006803 1.020906 1.031206 1.047451 1.053106 1.064516 1.072386 1.091056 1.099183 1.104803 1.110760 1.136624 1.147701 1.160767 1.171033 1.181955 1.210403 1.224830 1.249113 1.278083 1.309996 1.344508 1.373245 1.420263 1.455964 1.474168 1.526968 1.544589 1.569504 1.660819 1.692188 1.737379 5.897705 5.898880 5.902407 5.904736 5.917173 5.920925 8.652011 8.668879 22.296767 22.351189 22.457368 22.472186 22.482592 22.483998 22.568235 22.571305 22.576003 22.579600 22.611526 22.629594 22.630482 22.671511 22.738938 22.792429 31.430394 31.495975 31.542115 41.440440 41.513297 41.545138 41.567030 217.525389 217.544403 137.017157 137.017153 29.116091 29.117073 29.117468 29.117466 22.047231 22.046052 22.045107 15.956714 15.958958 15.957498 15.957483 15.957668 15.957658 15.958098 15.958125 15.957297 15.955505 15.955093 15.955607 15.954767 15.954458 15.954299 15.954057 21.398424 21.398422 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0.07076 0.10267 1.17431 0.81407 0.74537 0.54098 0.89680 0.84694 0.89359 0.08807 0.17256 0.18291 1.17430 0.81409 0.74443 0.53434 0.89284 0.87019 0.87611 0.13199 0.21837 0.10885 1.17438 0.81396 0.75063 0.58922 0.88294 0.84549 0.88422 0.10306 0.22637 0.12372 1.17440 0.81399 0.74946 0.57059 0.88406 0.83670 0.88880 0.17432 0.18291 0.20601 1.17458 0.81403 0.79287 0.25290 0.82563 0.79685 0.84386 0.09625 0.05878 0.06977 1.17426 0.81414 0.72609 0.66600 0.91663 0.86210 0.90392 0.19015 0.12601 0.18295 1.17450 0.81407 0.73713 0.77006 0.91069 0.91684 0.74886 0.22410 0.16647 0.12053 1.17450 0.81406 0.73752 0.76947 0.90441 0.80065 0.86951 0.22187 0.08616 0.20764 1.17470 0.81384 0.81080 0.24591 0.85772 0.73928 0.81793 0.11972 0.17848 0.08559 1.17460 0.81415 0.79420 0.22654 0.82014 0.82781 0.81152 0.13322 0.02148 0.10807 0.51377 0.24106 0.51239 0.23511 0.51247 0.23914 0.51380 0.23842 0.50584 0.23859 0.51332 0.27698 0.49291 0.17906 0.51772 0.25024 0.51837 0.25232 0.51090 0.21804 0.51730 0.25737 0.49569 0.20711 0.50345 0.21348 0.51214 0.27825 0.51090 0.22297 0.51080 0.19506 0.51085 0.22078 0.51129 0.19805 0.49317 0.19247 0.48688 0.17299 0.47137 0.14227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.059746 -0.064314 -0.264331 -0.417223 -0.218547 -0.242669 -0.173256 -0.375575 -0.618871 0.445882 -0.389569 -0.389567 0.503911 -0.691665 -0.110524 -0.355598 -0.365508 -0.393991 -0.481246 0.274485 -0.562265 -0.583232 -0.585792 0.156024 0.268262 0.245171 0.252497 0.248387 0.247785 0.255577 0.209694 0.328030 0.232037 0.229312 0.271065 0.225330 0.297210 0.283065 0.209616 0.266129 0.294133 0.268373 0.290661 0.314362 0.340123 0.386370 0.00000 -9.70161609e-01 -2.28328166e+00 1.12445281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4659 -5.8035 2.8581 6.9232 -150.9555 -165.6690 -174.3927 19.0812 0.2062 9.3557 12.7169 -1.9966 -10.7203 19.0812 0.2062 9.3557 -516.0808 16.9636 31.5050 -163.8396 -11.1467 7.2894 -81.9794 -0.6146 -34.1356 55.2608 -15124.5645 -3502.4629 -2211.4496 808.4859 699.4320 1262.4470 426.1318 197.0673 268.5344 -3536.7137 -3530.5455 -946.7932 265.6801 2.8859 295.7591 0 -2006.0790785 5.656E-9 1.147E-5 9.4547047,-1.4844168,-7.9702879,14.1863683,0.1532933,6.9557122 C01 [X(C16H21Cl2N3O4)] -0.9701616 -2.2832817 1.1244528 @ -0.000002786 0.000008966 0.000003451 0.000003350 0.000005602 -0.000007189 0.000005189 -0.000014679 0.000000080 0.000019928 -0.000003263 0.000017717 -0.000002702 -0.000003729 0.000024963 -0.000007764 0.000005765 -0.000011103 -0.000003279 0.000007641 0.000011099 -0.000008409 -0.000017171 0.000004357 0.000007741 -0.000003898 -0.000001957 0.000017574 0.000008415 -0.000035807 -0.000001388 -0.000012976 -0.000013047 0.000004319 0.000014261 -0.000013044 -0.000024921 0.000010365 -0.000018211 0.000013096 -0.000006290 0.000024972 0.000033173 -0.000006618 -0.000016990 -0.000003150 -0.000007029 0.000002556 -0.000030968 0.000004138 0.000026524 0.000003251 -0.000006361 0.000020600 0.000040708 -0.000026351 0.000000917 -0.000010479 0.000026732 0.000007756 -0.000013044 0.000000055 0.000016853 0.000011530 0.000019162 -0.000002208 0.000001352 -0.000015297 -0.000009742 -0.000031364 0.000000448 -0.000024196 0.000010680 -0.000010293 0.000013237 -0.000003147 0.000007885 -0.000002650 0.000003106 0.000006221 0.000004609 0.000003701 -0.000002144 0.000001601 -0.000001540 -0.000001044 -0.000004034 -0.000003483 0.000001212 0.000005152 0.000001695 -0.000000287 -0.000011050 -0.000007619 -0.000003557 0.000007920 -0.000000284 0.000006219 0.000003242 0.000004279 -0.000001927 -0.000005134 -0.000006839 0.000000829 -0.000001503 -0.000003547 -0.000000035 0.000001938 0.000000906 -0.000004702 -0.000002136 0.000001796 0.000003931 -0.000005555 0.000000235 -0.000000643 -0.000003645 -0.000004530 -0.000002589 0.000001503 -0.000006772 0.000001951 -0.000002390 -0.000000589 0.000005667 -0.000004590 0.000001030 0.000002099 -0.000002489 -0.000003130 0.000002197 -0.000004521 0.000000382 0.000004156 -0.000003794 -0.000007287 -0.000003033 0.000005938 369.09489999999977 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000148606 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H21Cl2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.09489999999977 0 1 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5347.inp" -scrdir="/scratch/" chk=000148606-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 000148606 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000052 0.090138 0.025396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.019552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.1575081475 308 708 308 102 102 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.09489999999977 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.376788 0.000000 8.853874 10.135222 0.000000 12.850230 12.863941 4.519708 0.000000 12.586150 12.117121 3.985634 2.324452 0.000000 9.120573 9.422077 3.919929 4.549709 5.386642 0.000000 4.152410 4.153097 6.945293 10.564809 9.932629 7.038248 0.000000 9.942008 9.495323 2.326606 3.688753 2.823980 3.444353 7.159634 0.000000 10.045077 8.554330 5.476716 5.341741 5.889301 2.320356 7.225131 4.025222 0.000000 4.979233 4.953242 5.631469 9.308558 8.568261 6.115720 1.417492 5.829462 6.417556 0.000000 2.808073 5.021128 7.412197 11.125403 10.718748 7.328572 1.472174 7.938642 7.793170 2.521214 0.000000 4.994252 2.813683 8.118537 11.532617 10.781140 8.065646 1.471070 8.043689 7.884125 2.516916 2.513457 0.000000 7.245601 7.200183 3.240551 6.953801 5.875782 5.022176 4.302159 3.360271 5.597257 2.884679 5.223107 5.219576 0.000000 8.594072 8.551571 2.458595 5.916728 4.558707 5.071688 5.830855 2.473620 5.754744 4.413421 6.716730 6.713578 1.528861 0.000000 10.705246 10.503694 2.832256 2.414672 2.492151 2.902057 8.177977 1.459037 3.712200 6.920864 8.811195 9.120510 4.665288 3.849501 0.000000 4.837070 6.326441 4.571206 8.525158 7.930942 5.401863 2.481038 5.239846 6.205884 1.428816 2.929729 3.831452 2.463133 3.865651 6.224261 0.000000 6.345116 4.783071 5.603205 8.980500 7.979653 6.252330 2.479806 5.347457 6.205347 1.426747 3.833234 2.923377 2.467134 3.871074 6.584490 2.439200 0.000000 6.079070 7.299995 3.252145 7.349115 6.627906 4.821644 3.768368 4.047948 5.803823 2.469637 4.336066 4.985955 1.417716 2.566330 5.098745 1.406532 2.812445 0.000000 7.328627 6.024604 4.578678 7.867310 6.682133 5.753133 3.768232 4.182001 5.805120 2.467178 4.988049 4.333528 1.414239 2.566278 5.527812 2.806058 1.410606 2.422046 0.000000 9.052559 9.391427 1.266087 4.532266 3.572739 3.928185 6.575622 1.391357 4.960686 5.198521 7.273672 7.590139 2.541375 1.534557 2.486706 4.408394 4.879607 3.068102 3.704442 0.000000 11.036649 10.207602 4.154595 2.931174 3.539558 2.457017 8.335927 2.499488 2.472196 7.213625 8.970837 9.161181 5.390627 4.883749 1.548970 6.699379 6.862786 5.802099 5.988337 3.705443 0.000000 1.891899 6.015560 7.827034 11.883964 11.363770 8.350737 2.482658 8.682865 9.057164 3.295232 1.540891 3.372119 5.724226 7.145165 9.618175 3.444496 4.576172 4.751416 5.620379 7.814467 9.979539 0.000000 5.991111 1.893636 8.492668 11.408549 10.800271 7.777874 2.477561 8.064465 7.213605 3.284555 3.375235 1.540848 5.719953 7.152276 9.024601 4.569730 3.428908 5.616597 4.744529 7.867587 8.807208 4.590617 0.000000 12.070382 11.828842 3.611851 1.400658 1.247432 4.303872 9.559515 2.463076 4.976936 8.249943 10.235497 10.476402 5.752568 4.632671 1.535885 7.542230 7.809649 6.311222 6.623686 3.360431 2.538781 10.962206 10.418505 0.000000 9.907433 9.278388 4.322066 4.219294 4.906131 1.262683 7.358454 3.105014 1.384990 6.389811 7.857702 8.216856 5.125059 5.052212 2.540278 5.894618 6.256843 5.257053 5.658271 3.988210 1.538863 8.964458 7.787515 3.883239 0.000000 2.957466 4.617076 8.386836 11.916208 11.586520 7.929051 2.111596 8.777886 8.208095 3.387045 1.104646 2.575821 6.177172 7.685365 9.601460 3.959763 4.559388 5.357474 5.813667 8.213655 9.621443 2.167895 3.148197 11.061999 8.422842 0.000000 2.957103 5.739430 6.823254 10.428168 10.213902 6.495778 2.133645 7.447007 7.153693 2.712661 1.104174 3.372847 5.047690 6.469627 8.181933 2.660410 4.092912 3.991903 5.055260 6.804117 8.318619 2.181383 3.953958 9.633140 7.138968 1.770535 0.000000 5.713465 2.941651 8.137709 11.581852 10.617240 8.458919 2.132800 7.981150 8.216096 2.705934 3.370984 1.104577 5.037451 6.454611 9.172270 4.087206 2.652151 5.048412 3.985380 7.508436 9.302082 3.948169 2.181115 10.439022 8.513362 3.597816 4.230762 0.000000 4.573965 2.989593 9.010668 12.542711 11.823408 8.966023 2.112781 9.076748 8.855495 3.385670 2.576131 1.104431 6.173584 7.678709 10.136533 4.560828 3.954941 5.812449 5.354958 8.560522 10.187595 3.143884 2.169815 11.505423 9.190318 2.327870 3.598845 1.770787 0.000000 8.694843 9.231234 2.616583 6.366793 4.901440 5.885992 6.286746 3.285366 6.783807 4.896896 7.090387 7.214874 2.173927 1.105598 4.541143 4.230174 4.467864 2.918258 3.242706 2.125294 5.750862 7.289875 7.839668 5.113719 5.984514 8.120354 6.880383 6.899433 8.103983 0.000000 9.397552 8.526929 3.320513 6.012256 4.365907 5.575634 6.294742 2.593955 5.866219 4.901687 7.342452 6.977420 2.169660 1.105893 4.034713 4.632160 4.055284 3.467603 2.646453 2.190800 4.949465 7.839461 7.308506 4.642202 5.308152 8.253982 7.189957 6.595339 7.988181 1.782056 0.000000 10.211239 10.746355 2.374982 2.640237 3.184212 2.505499 8.079797 2.070658 4.000096 6.861645 8.541426 9.156038 4.745710 4.049669 1.108260 5.977263 6.748973 4.874869 5.787502 2.539830 2.166885 9.279414 9.145090 2.154302 2.652732 9.353964 7.818335 9.297524 10.115536 4.614537 4.505303 0.000000 4.007150 6.801274 4.976894 8.977601 8.589218 5.629846 2.739021 5.942258 6.674914 2.199892 2.591858 4.204218 3.436357 4.716050 6.769889 1.094146 3.444440 2.150086 3.899579 5.061919 7.236523 2.939884 4.988786 8.108336 6.314446 3.631893 2.073087 4.648557 4.731774 4.975995 5.580943 6.361756 0.000000 6.807824 3.938793 6.600371 9.735909 8.665272 7.027647 2.739892 6.107068 6.666724 2.199232 4.206605 2.587610 3.440273 4.722262 7.350386 3.445457 1.094133 3.905942 2.156242 5.782312 7.499681 4.996379 2.919393 8.545272 6.904688 4.729712 4.653360 2.071898 3.629007 5.335231 4.705201 7.616455 4.374610 0.000000 6.315281 8.327675 2.599537 6.919453 6.367736 4.609513 4.645259 3.988334 5.996745 3.456023 4.961754 5.954697 2.173937 2.764296 4.846012 2.166363 3.908314 1.095955 3.417715 2.846477 5.713053 5.240283 6.592653 5.988496 5.227735 5.998210 4.451588 6.078690 6.715013 2.900452 3.826485 4.417740 2.459211 5.001805 0.000000 8.351178 6.237497 5.044776 7.890374 6.484737 6.250612 4.640451 4.246604 6.017727 3.450351 5.953321 4.951779 2.177629 2.775041 5.642972 3.903594 2.162859 3.423239 1.097667 3.990114 6.066695 6.594137 5.223077 6.581837 5.948346 6.711132 6.083337 4.437905 5.988230 3.467534 2.393315 6.092624 4.997217 2.454760 4.333847 0.000000 10.331000 9.153405 3.223961 4.173354 2.964691 4.074319 7.212663 1.021016 4.097172 5.891372 8.146374 7.932134 3.457376 2.598265 2.144353 5.536710 5.178225 4.420540 3.962191 2.086933 2.777187 8.943968 7.873439 2.878242 3.472270 8.943960 7.763456 7.773696 9.002403 3.503482 2.288022 2.990775 6.363743 5.792295 4.581961 3.777916 0.000000 11.849176 11.193736 4.831184 2.483628 3.771376 2.890613 9.326723 3.424425 3.020627 8.235043 9.881511 10.179974 6.430741 5.859733 2.166496 7.656830 7.944071 6.761175 7.082459 4.572612 1.105604 10.892935 9.787909 2.656664 2.149743 10.509590 9.166688 10.362520 11.189456 6.653345 5.946715 2.552871 8.113853 8.588303 6.567165 7.166613 3.757119 0.000000 11.517523 9.962703 4.795639 3.451565 3.595312 3.341906 8.490407 2.733223 2.581924 7.370788 9.272752 9.162216 5.544347 5.021592 2.201246 7.049421 6.822977 6.177766 5.919532 4.087920 1.107538 10.331387 8.718482 2.887901 2.203815 9.887563 8.722409 9.218158 10.224568 5.954144 4.846736 3.093093 7.708088 7.326805 6.254092 5.810841 2.586442 1.785217 0.000000 2.433881 5.714236 8.628363 12.713346 12.053934 9.263393 2.791388 9.384655 9.816935 3.755821 2.205706 3.220938 6.268822 7.700362 10.407641 4.191993 4.840125 5.466242 5.974157 8.522667 10.768642 1.100240 4.577364 11.727078 9.794412 2.521526 3.109200 3.646552 2.726954 7.814197 8.298507 10.141921 3.878812 5.059624 6.054541 6.849652 9.557567 11.721975 11.041225 0.000000 2.435502 6.673432 7.077169 11.302803 10.707571 8.056852 2.802325 8.123050 8.948862 3.136311 2.209759 3.894251 5.119651 6.445337 9.087662 2.954774 4.380498 4.092597 5.207836 7.136138 9.604162 1.099209 5.180215 10.359989 8.702460 3.102965 2.556980 4.269560 3.882807 6.466843 7.202478 8.717748 2.437552 4.974091 4.480060 6.207036 8.434729 10.517556 9.994381 1.807591 0.000000 5.698071 2.434620 8.823321 11.649540 11.250218 7.728231 2.806273 8.474252 7.209752 3.774832 3.243387 2.206936 6.300759 7.747983 9.303842 4.868086 4.203291 6.006981 5.489267 8.301750 8.991296 4.590453 1.100219 10.757553 7.830202 2.741665 3.679961 3.108467 2.511303 8.456862 7.997939 9.338889 5.084594 3.876957 6.887187 6.064644 8.370918 9.908125 8.982705 4.688286 5.314962 0.000000 6.633133 2.435978 7.824042 10.492270 9.868260 7.008635 2.773639 7.175524 6.282621 3.099843 3.868475 2.206927 5.098067 6.442868 8.125048 4.341699 2.927278 5.177241 4.076371 7.105423 7.852357 5.157831 1.099300 9.495372 6.897280 3.860260 4.240438 2.567531 3.102969 7.226403 6.517297 8.327739 4.929596 2.418483 6.174026 4.461924 6.923128 8.842624 7.699752 5.282155 5.575745 1.807944 0.000000 10.799084 8.638532 6.037424 5.484962 5.876133 3.241564 7.718410 4.266391 1.018158 6.900825 8.418616 8.232427 5.990048 6.056966 4.003042 6.833578 6.497670 6.398226 6.042566 5.362987 2.645954 9.707540 7.470310 5.083513 2.114449 8.805543 7.869937 8.477097 9.236450 7.119064 5.982327 4.522298 7.406014 6.834763 6.678144 6.076296 4.111369 3.160840 2.327076 10.398969 9.614988 7.544650 6.472309 0.000000 9.492546 8.084667 5.953436 6.220214 6.820765 2.550065 6.823580 4.763474 1.020153 6.186935 7.273983 7.466561 5.830070 6.223811 4.539351 6.031817 6.138893 5.854169 5.966285 5.520156 3.409613 8.607471 6.714177 5.884318 2.073432 7.587501 6.606032 7.918186 8.375349 7.244808 6.425791 4.665541 6.396644 6.569578 6.088867 6.297620 4.883253 3.904684 3.597510 9.377810 8.603036 6.576596 5.858208 1.757804 0.000000 13.722690 13.715120 5.189003 0.995198 2.410798 5.544255 11.434080 4.422419 6.268283 10.146964 12.023178 12.389555 7.677526 6.523910 3.288151 9.361613 9.765577 8.135131 8.591521 5.210261 3.844105 12.737238 12.292956 1.971911 5.191535 12.837099 11.345669 12.389456 13.407473 6.876563 6.546295 3.548144 9.832151 10.508043 7.685993 8.545154 4.820850 3.362109 4.217377 13.550452 12.117403 12.571085 11.365573 6.335277 7.170383 0.000000 C16H21Cl2N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.09489999999977 AuxInfo=1/0/N:18,19,16,17,22,23,11,12,14,21,13,10,15,25,20,24,1,2,9,8,7,6,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.3,15.3,16.3,22.1,23.1,25.1/rA:46ClClO1OO1O1NNNC3CCC3CCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s7;s7;;s13;s8;s10;s10;s13s16;s13s17;s3s8s14;s15;s1s11;s2s12;s4s5s15;s6s9s21;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s8;s21;s21;s22;s22;s23;s23;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438504 0.0682126 0.0624318 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= 20100 NPrTT= 100267 LenC2= 15574 LenP2D= 46735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.29D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 274 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2005.55740652596 -2005.24519005962 0.312216466335 -2005.85264681569 -0.607456756073 -2005.88368429511 -0.031037479416 -2006.06401971126 -0.180335416146 -2006.07615042734 -0.012130716083 -2006.07861254659 -0.002462119250 -2006.07896260412 -0.000350057535 -2006.07900031455 -0.000037710423 -2006.07906354301 -0.000063228469 -2006.07906351993 0.000000023088 -2006.07906389048 -0.000000370555 -2006.07906717327 -0.000003282787 -2006.07906740440 -0.000000231132 -2006.07906741502 -0.000000010617 -2006.07906741560 -0.000000000583 -2006.07906741573 -0.000000000126 -2006.07906741570 0.000000000025 -2006.07906742 18 1.998346415448e+03 -9.464784735718e+03 3.089201744706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.08D+02 9.09D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.63D+02 4.11D+00. 138 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.45D-01 4.96D-02. 138 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.66D-04 1.60D-03. 100 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.68D-08 1.28D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 3.69D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.63D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 664 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.097 15.057 224.878 32.042 -19.357 180.120 427.976 30.359 437.125 61.964 -79.090 329.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6224.200S 2017-07-23T00:37:58.000+02:00 -100.69515 -100.69150 -18.82411 -18.78175 -18.74457 -18.73441 -14.03981 -14.03750 -14.03481 -10.04984 -10.01989 -10.00410 -9.97045 -9.96588 -9.96246 -9.95868 -9.95689 -9.95613 -9.93626 -9.91384 -9.91305 -9.90954 -9.90705 -9.90449 -9.90119 -9.17375 -9.17010 -6.99938 -6.99578 -6.98600 -6.98574 -6.98233 -6.98206 -1.03080 -0.95902 -0.95304 -0.94817 -0.88696 -0.85732 -0.84178 -0.78256 -0.78072 -0.76891 -0.73962 -0.71212 -0.70107 -0.67479 -0.66904 -0.64946 -0.62545 -0.58932 -0.58295 -0.56766 -0.55252 -0.54961 -0.54407 -0.52144 -0.50777 -0.49413 -0.47929 -0.46476 -0.45442 -0.44127 -0.43708 -0.43303 -0.43173 -0.42655 -0.41847 -0.41240 -0.40862 -0.40128 -0.39237 -0.38899 -0.38079 -0.37554 -0.37084 -0.36545 -0.35983 -0.35640 -0.35557 -0.34815 -0.34205 -0.34038 -0.33806 -0.33553 -0.33110 -0.32643 -0.30848 -0.29947 -0.28966 -0.26889 -0.26238 -0.26071 -0.25682 -0.25356 -0.24825 -0.24255 -0.22892 -0.22645 -0.21575 -0.20527 -0.17606 -0.06692 -0.04489 -0.03920 -0.03677 -0.03342 -0.02614 -0.01390 0.02671 0.03828 0.04534 0.06283 0.06361 0.08421 0.08618 0.09034 0.09842 0.10068 0.10330 0.10712 0.10818 0.11196 0.11532 0.12025 0.12933 0.13150 0.14367 0.14680 0.14844 0.15389 0.15584 0.16474 0.17035 0.17121 0.17355 0.17868 0.17914 0.18149 0.18426 0.19667 0.20584 0.21579 0.22066 0.22777 0.23425 0.23967 0.24122 0.25044 0.25792 0.26465 0.26681 0.27033 0.28039 0.29360 0.29602 0.30899 0.31404 0.32043 0.32189 0.32370 0.32886 0.33255 0.33792 0.34390 0.35518 0.35692 0.36536 0.36749 0.36914 0.37192 0.37783 0.38547 0.39259 0.40528 0.40786 0.40958 0.41494 0.42125 0.42282 0.42458 0.43577 0.43985 0.45045 0.46371 0.46791 0.47263 0.48045 0.48517 0.48680 0.49254 0.49743 0.50990 0.51542 0.53032 0.53588 0.54004 0.57525 0.57773 0.58830 0.60774 0.61151 0.61845 0.62297 0.63864 0.64083 0.65416 0.66286 0.67550 0.68566 0.69049 0.69951 0.70618 0.70943 0.72121 0.72588 0.75269 0.76153 0.76861 0.77455 0.78525 0.78859 0.80242 0.81634 0.81871 0.83726 0.84172 0.84996 0.86596 0.86745 0.87472 0.88288 0.89412 0.90077 0.91058 0.91699 0.93548 0.94277 0.95086 0.95527 0.97639 0.99231 0.99394 1.00681 1.02090 1.03121 1.04754 1.05312 1.06452 1.07240 1.09108 1.09922 1.10481 1.11077 1.13665 1.14772 1.16077 1.17105 1.18197 1.21042 1.22484 1.24914 1.27810 1.31003 1.34450 1.37325 1.42028 1.45597 1.47419 1.52698 1.54458 1.56947 1.66084 1.69218 1.73740 5.89772 5.89886 5.90235 5.90474 5.91717 5.92093 8.65202 8.66889 22.29677 22.35119 22.45737 22.47219 22.48260 22.48400 22.56824 22.57131 22.57601 22.57961 22.61153 22.62960 22.63049 22.67152 22.73894 22.79244 31.43039 31.49599 31.54213 41.44043 41.51329 41.54514 41.56704 217.52540 217.54441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.059766 -0.064324 -0.264541 -0.417199 -0.218478 -0.242694 -0.173366 -0.375720 -0.618875 0.446137 -0.389831 -0.389520 0.504116 -0.691507 -0.110543 -0.355819 -0.365626 -0.394027 -0.481313 0.274870 -0.562114 -0.583063 -0.585795 0.155870 0.268274 0.245221 0.252582 0.248396 0.247757 0.255502 0.209647 0.327981 0.232085 0.229370 0.271019 0.225351 0.297188 0.283066 0.209561 0.266121 0.294112 0.268366 0.290674 0.314353 0.340125 0.386376 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O O O N N N C C C C C C C C C C C C C C C C -0.059766 -0.064324 -0.264541 -0.030822 -0.218478 -0.242694 -0.173366 -0.078532 0.035603 0.446137 0.107972 0.106633 0.504116 -0.226358 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.7681 7.6356 16.1219 28.2017 31.3186 37.4560 39.5884 41.7658 47.1619 61.2617 68.2605 84.8601 101.7474 113.9101 136.1568 142.1972 171.1198 205.7179 212.7288 221.1528 225.7905 242.5611 279.2481 300.8712 323.2526 346.3697 365.2916 370.4737 398.5498 416.1698 424.8567 477.0866 483.8504 500.1752 513.2867 519.0665 533.7126 539.1789 566.2686 584.2949 601.3812 626.0542 637.4998 657.8899 668.0892 684.5917 691.0464 704.7811 712.8431 763.0680 783.6086 789.8073 803.1521 815.7153 837.0993 840.4744 866.8198 902.9401 925.7960 946.5241 952.6752 958.0778 971.1083 997.9743 1001.7909 1028.8447 1034.6926 1035.7071 1041.4513 1050.9324 1079.5916 1114.6799 1120.4136 1140.2224 1152.2205 1179.2576 1194.2771 1204.4983 1222.8811 1227.3743 1244.8916 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