Gaussian 09 GINC-KIMIK2035 CBGUSER 000101383 EM64L-G09RevD.01 28-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 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3391.inp" -scrdir="/scratch/" chk=000101383.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 000101383 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 8 20 35 20 8 17 26 6 7 8 21 9 11 10 12 13 22 14 23 15 24 16 25 18 27 19 28 18 29 19 30 20 31 32 33 34 1.2295 1.3533 0.9809 1.2249 1.3892 1.4437 1.0157 1.4916 1.5369 1.5448 1.1022 1.3949 1.3947 1.3728 1.3727 1.3948 1.0868 1.3949 1.0853 1.395 1.0856 1.3949 1.0836 1.3948 1.0861 1.3948 1.0861 1.3948 1.086 1.3947 1.0862 1.507 1.0936 1.094 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 17 6 6 6 7 7 8 5 5 9 5 5 10 1 1 4 6 6 13 7 7 14 6 6 15 7 7 16 9 9 18 10 10 19 11 11 18 12 12 19 4 4 4 20 20 31 13 13 15 14 14 16 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 35 17 26 26 7 8 21 8 21 21 9 11 11 10 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 18 27 27 19 28 28 18 29 29 19 30 30 20 31 32 31 32 32 15 33 33 16 34 34 3 17 17 112.0343 122.3346 119.7664 117.854 114.1425 114.2537 105.6469 110.7005 105.9284 105.2645 119.9872 120.0095 120.0033 118.3558 118.3681 123.2761 124.3825 123.4949 112.109 119.9918 120.8145 119.1936 118.3581 122.0788 119.5629 119.9995 122.054 117.9414 118.358 123.4175 118.2134 120.0122 119.999 119.9888 120.0064 120.0022 119.9914 120.0005 120.0215 119.9778 120.0074 120.0125 119.9795 112.9189 107.158 109.4153 108.5743 108.5992 110.1565 119.9927 120.0054 120.0019 119.9941 120.0041 120.0018 123.2112 113.5665 123.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 17 17 26 26 8 8 8 26 26 26 7 7 8 8 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 4 4 31 31 32 32 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 8 8 8 8 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 3 17 1 5 1 5 20 31 32 20 31 32 9 11 9 11 9 11 10 12 10 12 10 12 1 4 1 4 1 4 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 2 3 2 3 2 3 -0.0495 179.8795 0.0 178.6988 -177.5066 1.1922 -89.9998 150.4963 31.0768 87.5522 -31.9518 -151.3713 -81.1974 98.8206 149.9878 -29.9942 34.7696 -145.2124 139.4065 -40.5856 -90.0075 90.0004 23.6035 -156.3886 93.2695 -85.4428 -37.2581 144.0296 -151.2889 29.9988 179.9979 0.1048 -0.0201 -179.9132 -180.0 -0.8374 0.018 179.1807 -179.9925 0.1962 -0.0008 -179.8121 179.9974 -1.2398 0.0058 178.7686 0.0133 -179.9498 179.9081 -0.055 -0.0079 -179.9321 179.8083 -0.116 -0.0092 179.8093 -179.2058 0.6127 -0.0019 179.7164 -178.83 0.8883 -0.0045 -179.9466 179.9587 0.0166 0.0116 -179.9105 179.9358 0.0138 0.0024 179.9445 -179.8162 0.1259 -0.0066 179.9155 -179.725 0.1971 0.5594 -179.5116 119.2429 -60.828 -120.9794 58.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10122 LenP2D= 32837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00111 0.00174 0.00221 0.00302 0.00744 0.01430 0.01477 0.01758 0.01866 0.02049 0.02072 0.02108 0.02133 0.02153 0.02158 0.02160 0.02164 0.02171 0.02182 0.02227 0.02237 0.02255 0.02316 0.02379 0.02493 0.03575 0.03768 0.05350 0.05572 0.06047 0.06345 0.06908 0.10053 0.13261 0.14065 0.14395 0.14889 0.15062 0.15392 0.15747 0.15914 0.15997 0.15999 0.16004 0.16031 0.16108 0.16294 0.18215 0.19805 0.20736 0.21241 0.21909 0.21938 0.22049 0.22192 0.22970 0.23370 0.23962 0.24937 0.25164 0.27752 0.28469 0.28875 0.30499 0.33402 0.33500 0.34503 0.34648 0.35183 0.35239 0.35265 0.35278 0.35282 0.35287 0.35300 0.35406 0.35528 0.36239 0.36768 0.38820 0.40630 0.41863 0.42168 0.42795 0.43680 0.44457 0.45230 0.46086 0.46291 0.46768 0.46997 0.47576 0.48736 0.50201 0.51331 0.51897 0.76781 0.90292 RFO step: Lambda=-4.82839411D-08. 1 2 3 0.00191396 0.00000131 0.00000000 0.00000061 0.00000024 0.00000024 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 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 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 2.40113 2.65718 1.87939 2.35391 2.60862 2.76465 1.93031 2.91155 2.90884 2.92064 2.09263 2.68103 2.68026 2.67773 2.67963 2.66889 2.07410 2.67182 2.07446 2.67079 2.06922 2.66761 2.06716 2.67198 2.07107 2.67013 2.07103 2.67119 2.07117 2.67400 2.07093 2.86626 2.09273 2.09383 2.07076 2.07081 1.91737 2.09775 2.13066 2.05478 1.96774 1.95342 1.86786 1.92364 1.86229 1.88376 2.06731 2.14194 2.07352 2.08690 2.11966 2.07663 2.11365 2.16055 2.00897 2.10976 2.08617 2.08721 2.10765 2.08845 2.08708 2.09952 2.08400 2.09952 2.09947 2.08731 2.09631 2.09477 2.09172 2.09669 2.09384 2.09247 2.09688 2.10453 2.08560 2.09306 2.10258 2.08785 2.09275 1.97845 1.93199 1.93785 1.88996 1.88492 1.83415 2.08427 2.09853 2.10039 2.08619 2.09800 2.09899 2.13889 1.95665 2.18763 -0.00031 3.13739 0.00292 -3.13500 -3.13863 0.00663 3.10176 0.97415 -1.05601 -0.03987 -2.16749 2.08555 -1.58701 1.52289 2.51568 -0.65761 0.45528 -2.71801 2.09163 -1.05234 -1.99491 1.14431 0.04605 -3.09792 1.14967 -1.99570 -1.05504 2.08277 -3.08261 0.05521 3.10860 -0.02255 -0.00256 -3.13371 -3.11074 0.04893 -0.00096 -3.12447 -3.14056 -0.00157 0.00336 -3.14084 -3.13929 -0.01272 -0.00006 3.12651 0.00288 -3.13995 3.13402 -0.00881 -0.00325 3.13833 3.14095 -0.00067 0.00417 -3.13774 3.12752 -0.01439 -0.00335 3.13861 -3.12984 0.01212 0.00033 3.13993 -3.14002 -0.00042 -0.00018 -3.14148 3.14143 0.00013 -0.00384 3.13975 3.13807 -0.00153 0.00347 -3.13842 -3.13849 0.00281 0.01467 -3.13094 2.16558 -0.98004 -2.14006 0.99751 0.00004 -0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00000 -0.00013 0.00000 0.00016 0.00003 0.00001 0.00001 -0.00001 -0.00009 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 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0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00007 -0.00013 -0.00017 -0.00015 0.00023 0.00019 0.00004 0.00001 -0.00008 0.00008 -0.00013 0.00012 0.00001 0.00011 -0.00008 -0.00003 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00003 -0.00008 0.00007 -0.00007 0.00001 0.00010 -0.00003 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00013 -0.00016 0.00003 -0.00014 -0.00004 -0.00035 -0.00080 0.00084 0.00039 0.00075 0.00073 0.00076 -0.00039 -0.00041 -0.00037 0.00002 0.00042 -0.00006 0.00034 0.00008 0.00048 -0.00046 -0.00016 -0.00060 -0.00029 -0.00032 -0.00001 0.00103 0.00149 0.00115 0.00161 0.00077 0.00123 0.00030 0.00040 -0.00008 0.00002 -0.00051 -0.00110 -0.00011 -0.00070 0.00020 0.00046 -0.00009 0.00017 -0.00008 0.00011 0.00022 0.00041 0.00023 0.00007 0.00013 -0.00002 -0.00009 0.00002 -0.00035 -0.00024 0.00014 0.00011 0.00074 0.00070 -0.00018 -0.00022 -0.00036 -0.00041 -0.00019 -0.00014 -0.00003 0.00001 0.00014 -0.00001 0.00003 -0.00013 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00015 0.00004 0.00019 -0.00016 -0.00006 -0.00011 0.00000 -0.00009 0.00001 2.40113 2.65709 1.87934 2.35394 2.60857 2.76464 1.93031 2.91139 2.90881 2.92068 2.09272 2.68100 2.68027 2.67773 2.67953 2.66892 2.07411 2.67179 2.07445 2.67080 2.06924 2.66765 2.06711 2.67197 2.07107 2.67015 2.07104 2.67122 2.07118 2.67396 2.07094 2.86622 2.09277 2.09384 2.07077 2.07082 1.91738 2.09780 2.13068 2.05470 1.96761 1.95326 1.86770 1.92387 1.86249 1.88380 2.06732 2.14185 2.07359 2.08676 2.11979 2.07663 2.11376 2.16048 2.00894 2.10972 2.08616 2.08726 2.10764 2.08846 2.08708 2.09948 2.08407 2.09950 2.09949 2.08732 2.09628 2.09475 2.09171 2.09673 2.09385 2.09248 2.09686 2.10450 2.08565 2.09304 2.10255 2.08785 2.09278 1.97838 1.93206 1.93778 1.88997 1.88502 1.83412 2.08432 2.09852 2.10034 2.08619 2.09801 2.09898 2.13903 1.95649 2.18766 -0.00046 3.13734 0.00257 -3.13580 -3.13779 0.00702 3.10251 0.97488 -1.05524 -0.04026 -2.16789 2.08517 -1.58699 1.52330 2.51562 -0.65727 0.45536 -2.71753 2.09118 -1.05249 -1.99550 1.14401 0.04573 -3.09793 1.15070 -1.99421 -1.05390 2.08438 -3.08184 0.05643 3.10891 -0.02215 -0.00263 -3.13369 -3.11125 0.04783 -0.00106 -3.12517 -3.14035 -0.00110 0.00326 -3.14067 -3.13937 -0.01261 0.00016 3.12692 0.00311 -3.13988 3.13416 -0.00883 -0.00334 3.13835 3.14060 -0.00090 0.00432 -3.13764 3.12826 -0.01369 -0.00353 3.13839 -3.13021 0.01171 0.00014 3.13979 -3.14005 -0.00040 -0.00004 -3.14150 3.14146 0.00000 -0.00384 3.13971 3.13812 -0.00153 0.00346 -3.13827 -3.13846 0.00300 0.01451 -3.13100 2.16547 -0.98004 -2.14015 0.99753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.009528 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109426e-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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 8 20 35 20 8 17 26 6 7 8 21 9 11 10 12 13 22 14 23 15 24 16 25 18 27 19 28 18 29 19 30 20 31 32 33 34 1.2706 1.4061 0.9945 1.2456 1.3804 1.463 1.0215 1.5407 1.5393 1.5455 1.1074 1.4187 1.4183 1.417 1.418 1.4123 1.0976 1.4139 1.0978 1.4133 1.095 1.4116 1.0939 1.414 1.096 1.413 1.0959 1.4135 1.096 1.415 1.0959 1.5168 1.1074 1.108 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 8 8 17 6 6 6 7 7 8 5 5 9 5 5 10 1 1 4 6 6 13 7 7 14 6 6 15 7 7 16 9 9 18 10 10 19 11 11 18 12 12 19 4 4 4 20 20 31 13 13 15 14 14 16 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 35 17 26 26 7 8 21 8 21 21 9 11 11 10 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 18 27 27 19 28 28 18 29 29 19 30 30 20 31 32 31 32 32 15 33 33 16 34 34 3 17 17 109.8571 120.192 122.078 117.73 112.7433 111.923 107.0205 110.2164 106.7016 107.9312 118.4481 122.7239 118.8037 119.5703 121.4477 118.9819 121.1035 123.7906 115.1056 120.8802 119.5285 119.5885 120.7593 119.6595 119.581 120.2936 119.4044 120.2938 120.2908 119.5939 120.1097 120.0215 119.8468 120.1316 119.9684 119.8896 120.1421 120.5807 119.4958 119.9235 120.4691 119.625 119.9059 113.357 110.6946 111.0304 108.2866 107.9982 105.0889 119.4197 120.2367 120.3435 119.53 120.2067 120.2633 122.5496 112.108 125.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 17 17 26 26 8 8 8 26 26 26 7 7 8 8 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 4 4 31 31 32 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 20 20 8 8 8 8 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 3 17 1 5 1 5 20 31 32 20 31 32 9 11 9 11 9 11 10 12 10 12 10 12 1 4 1 4 1 4 13 22 13 22 15 24 15 24 14 23 14 23 16 25 16 25 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 2 3 2 3 2 -0.018 179.7591 0.1675 -179.6225 -179.8301 0.3799 177.7178 55.8144 -60.5047 -2.2845 -124.1879 119.493 -90.9289 87.2549 144.138 -37.6782 26.0857 -155.7305 119.8419 -60.2944 -114.2997 65.5641 2.6386 -177.4977 65.8714 -114.345 -60.4494 119.3342 -176.6206 3.163 178.1099 -1.2918 -0.1464 -179.5481 -178.2324 2.8034 -0.0548 -179.019 -179.9406 -0.0897 0.1923 -179.9568 -179.868 -0.729 -0.0035 179.1356 0.165 -179.906 179.5664 -0.5047 -0.186 179.8128 179.9629 -0.0382 0.239 -179.7794 179.1939 -0.8244 -0.1921 179.829 -179.3267 0.6944 0.019 179.9049 -179.9097 -0.0238 -0.0105 -179.9938 179.9906 0.0073 -0.2201 179.8942 179.7983 -0.0874 0.1987 -179.818 -179.8225 0.1608 0.8407 -179.3896 124.0784 -56.1519 -122.6163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563876 0.000000 4.486319 2.268870 0.000000 2.317460 2.611802 3.612858 0.000000 2.448356 4.189362 5.791424 2.435519 0.000000 3.332099 4.095579 6.101301 3.226802 1.491596 0.000000 2.902699 5.548611 6.983715 3.679039 1.536874 2.542056 0.000000 1.229493 3.218055 4.451023 1.389202 1.544814 2.550366 2.535132 0.000000 4.680251 5.088768 7.164730 4.239569 2.500101 1.394918 3.293266 3.789710 0.000000 3.720769 6.468978 7.662313 4.221555 2.500110 3.693693 1.372773 3.320841 4.196147 0.000000 3.324321 3.591229 5.704036 3.607068 2.500216 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1.462990 3.844551 4.788573 4.785321 2.465188 5.832919 5.490143 5.111420 5.428643 6.939093 6.621258 6.341005 6.564374 0.000000 5.470978 8.096681 9.313080 6.083492 4.387468 2.847925 5.159916 5.205386 2.447886 6.148770 2.455259 5.355252 1.413952 7.134985 1.413532 6.461777 7.163786 0.000000 5.303172 8.088451 9.218578 6.064706 4.383506 5.185422 2.844386 5.132719 5.775781 2.447725 5.791942 2.453722 6.803604 1.412972 6.818047 1.415018 7.097709 7.275387 0.000000 4.277972 1.406119 1.245636 2.490059 4.946201 5.915998 5.915209 3.780522 6.757196 6.377171 6.393937 6.732056 7.873502 7.517702 7.560399 7.815502 1.516761 8.236131 8.172982 0.000000 3.342269 4.276026 5.987847 2.480763 1.107373 2.144512 2.139027 2.160740 2.599964 2.563116 3.431318 3.449394 3.999318 3.975807 4.579976 4.592758 3.943327 4.813791 4.808314 4.745903 0.000000 5.042212 6.142559 7.979063 4.581980 2.723240 2.180000 3.448550 4.088574 1.097568 3.765318 3.437473 4.470747 2.174877 4.943603 3.912457 5.497627 5.999638 3.439659 5.702361 6.751285 2.353659 0.000000 4.739112 5.508400 7.266233 4.115154 2.746937 3.871721 2.180006 3.785038 4.079960 1.097758 5.124377 3.438505 5.419215 2.176346 6.242137 3.914420 5.424879 6.373374 3.439615 6.086620 2.286659 3.499914 0.000000 2.316990 6.419863 7.040198 3.911178 2.810291 2.176160 3.499127 2.715600 3.434243 4.896989 1.094986 3.305976 3.922053 5.861215 2.181231 4.610357 4.669596 3.447305 5.746993 6.072910 3.797264 4.342058 5.420760 0.000000 2.679477 6.998904 7.733581 4.414928 2.784962 3.031910 2.177014 3.062926 4.203373 3.434245 2.892817 1.093894 5.027918 3.921117 3.996256 2.176837 5.303692 4.946829 3.444153 6.722652 3.832630 4.756996 4.343072 2.484529 0.000000 3.235544 2.153559 3.832001 1.021474 2.633371 3.686899 3.739117 2.108710 4.366238 4.157064 4.555243 4.841168 5.615869 5.468965 5.760198 6.000271 2.138799 6.219124 6.271758 2.586528 2.191170 4.233323 3.783001 4.560597 5.019285 0.000000 6.560313 8.127832 9.786039 6.528226 4.719407 3.451858 5.435854 5.899007 2.176337 5.978016 3.923083 6.034727 1.095961 6.973256 3.437423 7.020900 7.806077 2.180869 7.447345 8.625908 4.677382 2.499719 5.898719 5.017986 6.009358 6.321233 0.000000 6.240366 7.646354 9.146152 6.191702 4.733004 5.734623 3.450666 5.649629 5.988497 2.178177 6.745846 3.923205 7.154191 1.095942 7.799467 3.439087 7.325659 7.985736 2.180083 8.068142 4.644986 5.514226 2.501925 6.907052 5.017044 6.054955 7.588846 0.000000 4.792831 8.347255 9.045179 6.080402 4.768573 3.444824 5.463458 5.046185 3.910915 6.744837 2.173499 5.222350 3.436141 7.646060 1.096018 6.340801 6.842527 2.178302 7.473894 8.113502 5.546690 5.008466 7.204958 2.505359 4.423387 6.549984 4.345835 8.649620 0.000000 4.861201 8.781635 9.522365 6.393738 4.751770 5.200212 3.443957 5.191062 6.069196 3.912549 5.249777 2.173274 6.858046 3.437118 6.145694 1.095890 7.235854 6.895800 2.179344 8.558479 5.568724 6.383126 5.010302 4.943952 2.502152 6.894524 7.670985 4.346403 6.511199 0.000000 2.733922 3.172760 2.762063 2.124103 4.201782 5.282989 4.827115 2.757344 6.446888 5.505166 5.526825 5.273451 7.592809 6.462071 6.826047 6.259380 1.107426 7.761959 6.800503 2.140336 4.445605 6.632156 5.583661 4.926886 5.158589 2.893200 8.508776 7.171676 7.262914 6.845533 0.000000 2.796476 3.160946 2.763342 2.128724 4.229542 4.864101 5.297963 2.793788 5.949934 6.196376 4.907519 5.789810 6.889583 7.351027 6.008126 7.005897 1.108009 6.919216 7.710116 2.137009 4.479418 6.286353 6.210839 4.384467 5.459657 2.874766 7.796952 8.138862 6.369678 7.580261 1.758669 0.000000 6.476588 9.071733 10.252818 7.127064 5.483160 3.943726 6.217785 6.270808 3.442183 7.180379 3.448405 6.337866 2.181862 8.112030 2.182627 7.375340 8.158341 1.095801 8.202150 9.207851 5.885896 4.345495 7.403361 4.353057 5.887817 7.256094 2.515928 8.943456 2.513858 7.730539 8.775209 7.842581 0.000000 6.295532 9.058193 10.138901 7.103230 5.479321 6.247023 3.940209 6.192494 6.788193 3.442223 6.802065 3.446491 7.755316 2.180678 7.768702 2.183128 8.080247 8.207670 1.095825 9.131553 5.881028 6.691688 4.345672 6.733548 4.349143 7.309642 8.351795 2.514627 8.377037 2.513675 7.708045 8.709595 9.088150 0.000000 5.820546 0.994528 2.416842 3.620673 5.735714 6.699663 6.719458 4.995935 7.197132 6.853383 7.466117 7.802176 8.325356 8.018229 8.555301 8.838182 3.291921 8.950939 8.941683 1.978958 5.155991 6.918540 6.257857 7.391738 7.985428 3.104404 8.875994 8.356840 9.258343 9.719046 3.958728 3.946435 9.899409 9.884449 0.000000 0.3705883 0.2193673 0.1630574 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= 222 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9932 LenP2D= 31947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.567815250155 -897.461768287935 0.106046962220 -897.816511240105 -0.354742952170 -897.749458104985 0.067053135121 -897.925076387461 -0.175618282477 -897.973059910012 -0.047983522551 -897.973775944201 -0.000716034188 -897.974217736135 -0.000441791934 -897.974234061110 -0.000016324976 -897.974235867229 -0.000001806119 -897.974264698202 -0.000028830973 -897.974264976408 -0.000000278206 -897.974264944026 0.000000032382 -897.974265086326 -0.000000142300 -897.974265093137 -0.000000006811 -897.974265093301 -0.000000000164 -897.974265093363 -0.000000000061 -897.974265093375 -0.000000000013 -897.974265093 18 8.948735470534e+02 -5.050667240563e+03 1.780226182679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.77150369e-02 9.37472576e-01 1.30386158e+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 8 8 8 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 -0.004189920 -0.024120248 -0.039918829 0.018053665 0.024228884 0.002661439 -0.037208472 -0.016232656 -0.011231533 0.011467508 -0.006970490 0.000757162 0.007268557 -0.020094970 0.017008836 -0.005909444 -0.008727272 -0.006624250 -0.052370006 0.023739660 0.011269191 0.002061991 0.028776056 0.037588594 0.004097085 0.003845217 0.008278598 0.015332190 -0.016376405 0.012426123 -0.004940705 0.004051692 -0.012509904 0.016405994 0.003733228 -0.024993689 0.004602607 0.006601464 0.007483251 0.007253492 -0.010125052 0.008683200 -0.004309747 0.003715930 -0.007386715 0.005738711 0.003326405 -0.011311336 0.009444756 0.008517616 0.006051669 -0.002512963 0.013469710 -0.003411229 0.012340999 -0.004432521 -0.003226134 0.009434997 -0.009860404 0.004296990 0.001571945 -0.002219368 0.005860828 0.003339076 -0.003983539 0.005000938 -0.004882044 -0.000716951 0.005804962 -0.001576163 -0.008073909 -0.000839770 -0.006589668 0.005005996 0.000041748 0.001697868 0.003978221 0.001125658 0.002322726 0.004648355 0.004297367 0.003811260 -0.004419473 0.003809434 -0.003279407 0.001980135 -0.005665442 0.003155172 0.001773810 -0.005726022 -0.007136788 -0.007837253 0.001989439 -0.000614385 -0.005653697 -0.003122860 -0.000992641 0.006827896 -0.001086833 0.006251025 -0.002272583 -0.001509971 -0.009139275 0.003896516 -0.005870911 0.052370006 0.012261880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.995953721566 -897.996046275973 -0.000092554407 -897.996045655341 0.000000620631 -897.996022938568 0.000022716773 -897.996020570117 0.000002368451 -897.996023696056 -0.000003125938 -897.996023671863 0.000000024193 -897.996023705467 -0.000000033604 -897.996023706086 -0.000000000619 -897.996023706439 -0.000000000353 -897.996023706477 -0.000000000038 -897.996023706 11 8.935637969003e+02 -4.945149154439e+03 1.728139644613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839637 -18.791429 -18.740085 -14.040815 -10.066279 -10.009068 -9.969589 -9.931777 -9.920129 -9.918521 -9.906295 -9.906127 -9.905818 -9.905250 -9.904604 -9.903894 -9.903755 -9.902618 -9.898639 -9.898503 -1.043451 -0.964533 -0.955786 -0.859587 -0.786301 -0.771188 -0.730698 -0.701500 -0.673410 -0.672499 -0.669788 -0.629072 -0.592345 -0.554122 -0.550439 -0.540240 -0.537877 -0.523213 -0.493921 -0.465810 -0.454684 -0.452442 -0.441758 -0.432949 -0.418421 -0.410401 -0.407025 -0.394664 -0.391404 -0.386538 -0.373978 -0.372978 -0.369541 -0.368265 -0.362931 -0.340326 -0.330705 -0.323785 -0.316305 -0.308786 -0.302860 -0.298602 -0.297325 -0.291411 -0.259710 -0.232386 -0.230069 -0.225402 -0.222360 -0.212651 -0.206128 -0.074281 -0.046407 -0.042769 -0.035952 -0.031567 -0.015307 0.011133 0.056719 0.081713 0.087111 0.092426 0.099140 0.101627 0.110610 0.116147 0.130063 0.133637 0.135402 0.138788 0.140816 0.148606 0.156121 0.167214 0.171682 0.178800 0.184439 0.187667 0.194143 0.198285 0.209132 0.222736 0.223789 0.226422 0.243837 0.248409 0.253444 0.260630 0.271060 0.277198 0.278756 0.281744 0.291021 0.294312 0.299935 0.318629 0.324754 0.330358 0.335403 0.339379 0.344450 0.353984 0.356885 0.358180 0.365889 0.370200 0.374109 0.382410 0.385520 0.394562 0.394886 0.403633 0.408157 0.411457 0.416655 0.425874 0.430716 0.442387 0.447026 0.450564 0.463736 0.471146 0.475913 0.484656 0.492336 0.501139 0.509384 0.518341 0.536035 0.551438 0.565801 0.568303 0.579774 0.588725 0.595575 0.617615 0.621675 0.627557 0.632908 0.638090 0.647035 0.668690 0.681824 0.684776 0.701334 0.719412 0.726666 0.739893 0.751171 0.758858 0.796257 0.807779 0.821288 0.825262 0.849042 0.875183 0.877493 0.902102 0.907742 0.913643 0.921749 0.932544 0.935169 0.941118 0.990927 0.994432 1.025728 1.040361 1.056282 1.066081 1.070534 1.088183 1.102936 1.136539 1.143490 1.159734 1.179574 1.202809 1.222317 1.285971 1.306338 1.350111 1.380622 1.390282 1.497594 1.501847 1.532548 1.560274 1.650248 1.736628 22.271917 22.360503 22.377248 22.489569 22.550859 22.557003 22.561149 22.562854 22.571715 22.644012 22.662107 22.689566 22.693049 22.712267 22.774387 22.794949 31.489454 41.417058 41.502374 41.568975 29.116456 29.116953 29.117332 22.044942 15.957631 15.956996 15.956859 15.955027 15.955494 15.955306 15.955605 15.954945 15.955046 15.955949 15.956061 15.955785 15.956199 15.955771 15.954324 15.954278 2.511019 2.847355 2.429074 2.141556 1.474002 1.493485 1.536021 1.687429 1.600084 1.617630 1.632400 1.674748 1.749881 1.706198 1.443083 1.496043 1.496906 1.497426 1.483217 0.987082 1.167088 1.374590 1.451267 2.262264 1.501213 1.390507 1.392156 1.417508 1.447842 1.518244 1.374242 1.206468 1.480609 1.774382 1.824048 1.825289 1.543979 1.130877 1.064462 1.338453 2.301342 1.363273 1.429844 1.514337 2.464811 1.554965 1.715030 1.138921 1.228715 1.255396 2.138177 2.285032 1.618665 1.450553 1.551189 1.413558 1.827242 1.624677 1.335330 1.499058 1.449652 1.657581 1.340737 1.318917 1.716137 1.693866 1.209750 1.429414 1.810373 1.167090 1.254019 1.321723 1.285394 1.527066 1.480229 1.648800 1.647754 1.549796 1.461234 1.427590 1.134501 1.214650 1.098451 1.136344 1.299860 1.206387 1.551333 1.236791 1.424021 1.351776 1.285698 1.328030 1.697192 1.414485 1.592684 1.611847 1.591995 1.542961 1.624872 1.574981 1.563054 2.101335 2.101075 1.345658 1.809299 1.811641 1.872908 1.673668 2.398587 1.559583 1.852545 1.841989 1.908327 1.924382 1.709244 1.925285 1.768865 2.131677 3.038852 2.137336 2.493766 1.808102 2.112169 2.073035 2.468256 2.227704 1.944237 2.259165 1.994030 1.944916 2.137524 1.988901 2.694914 2.399297 2.051687 2.361590 2.881468 3.033183 2.218941 2.497491 2.097944 1.908502 1.916999 2.167250 2.726794 2.498354 2.762924 2.396723 2.524300 2.617640 2.526512 2.841470 2.694737 2.744045 2.721778 2.842997 2.834710 2.785246 2.865817 2.899937 2.889272 2.866442 2.952725 2.945312 2.950469 2.922764 2.972712 2.972106 2.944203 2.614513 2.992044 2.849151 2.773157 2.688868 2.666174 2.924772 2.682133 2.597522 2.756408 2.781934 2.859991 2.802618 2.862002 3.059281 3.022326 3.305908 3.416132 4.677661 5.151218 5.183108 57.410682 57.406111 57.405328 57.400040 57.406631 57.392664 57.405312 57.402541 57.405289 57.398799 57.394988 57.397948 57.397711 57.392241 57.382349 57.384534 80.072455 105.854100 105.843269 105.843488 8.935637969003D+02 PT22921.200S 2017-07-28T02:06:13.000+02:00 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 O O O 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 -0.210710 -0.384343 -0.223139 -0.353289 -0.537159 0.496753 0.544354 0.214852 -0.438285 -0.460133 -0.384703 -0.366961 -0.237473 -0.238089 -0.254426 -0.248298 -0.464276 -0.251259 -0.248397 0.203833 0.192188 0.242641 0.237577 0.269418 0.259370 0.317265 0.230976 0.228761 0.232198 0.229667 0.255120 0.294465 0.232997 0.231616 0.386888 0.00000 -10.00907 -9.96959 -9.93178 -9.92013 -9.91852 -9.90630 -9.90613 -9.90582 -9.90525 -9.90460 -9.90389 -9.90376 -9.90262 -9.89864 -9.89850 -1.04345 -0.96453 -0.95579 -0.85959 -0.78630 -0.77119 -0.73070 -0.70150 -0.67341 -0.67250 -0.66979 -0.62907 -0.59234 -0.55412 -0.55044 -0.54024 -0.53788 -0.52321 -0.49392 -0.46581 -0.45468 -0.45244 -0.44176 -0.43295 -0.41842 -0.41040 -0.40703 -0.39466 -0.39140 -0.38654 -0.37398 -0.37298 -0.36954 -0.36827 -0.36293 -0.34033 -0.33071 -0.32378 -0.31630 -0.30879 -0.30286 -0.29860 -0.29732 -0.29141 -0.25971 -0.23239 -0.23007 -0.22540 -0.22236 -0.21265 -0.20613 -0.07428 -0.04641 -0.04277 -0.03595 -0.03157 -0.01531 0.01113 0.05672 0.08171 0.08711 0.09243 0.09914 0.10163 0.11061 0.11615 0.13006 0.13364 0.13540 0.13879 0.14082 0.14861 0.15612 0.16721 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H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13250 0.85920 0.96922 0.87094 1.25097 1.10027 1.03056 0.44413 0.40378 0.21855 1.13235 0.85943 0.95162 0.88278 1.19608 1.24615 1.00823 0.43859 0.49871 0.23575 1.13256 0.85912 0.98006 0.85356 1.06150 1.02624 1.28323 0.25600 0.32305 0.43816 1.15915 0.83113 0.82546 0.70831 1.00037 1.12045 0.99634 0.18433 0.38857 0.17976 1.17424 0.81387 0.71116 0.78651 0.87288 0.87435 0.91063 0.11669 0.09856 0.18849 1.17442 0.81393 0.75466 0.40088 0.77918 0.87385 0.91870 0.18792 -0.14814 -0.24373 1.17442 0.81391 0.75505 0.39119 0.85031 0.80402 0.91857 -0.07990 0.10842 -0.24638 1.17456 0.81399 0.78609 0.28266 0.84418 0.77085 0.85676 0.06548 0.13702 0.00297 1.17439 0.81404 0.75181 0.54993 0.77264 0.91638 0.92292 0.24322 0.07703 0.20244 1.17440 0.81406 0.75187 0.54637 0.88661 0.80891 0.91653 0.14329 0.20862 0.19253 1.17438 0.81401 0.75226 0.56642 0.76189 0.93088 0.92372 0.23470 0.06042 0.16240 1.17439 0.81400 0.75418 0.55814 0.88093 0.80529 0.92635 0.07082 0.19426 0.16035 1.17442 0.81414 0.75533 0.52392 0.76258 0.91970 0.92159 0.24294 0.05925 0.05350 1.17441 0.81415 0.75504 0.52197 0.87858 0.80399 0.92216 0.07134 0.20711 0.07725 1.17442 0.81411 0.75457 0.53170 0.75820 0.91514 0.92991 0.23829 -0.00182 0.12633 1.17442 0.81412 0.75551 0.52504 0.88107 0.79668 0.92604 0.07967 0.16980 0.11149 1.17423 0.81430 0.73670 0.63364 0.83356 0.93079 0.91080 0.06897 0.17129 0.11825 1.17442 0.81417 0.75511 0.53657 0.76272 0.93440 0.90562 0.23604 0.13955 -0.01499 1.17442 0.81417 0.75519 0.53672 0.89461 0.80433 0.90319 0.16695 0.21031 -0.01530 1.17469 0.81395 0.81108 0.24225 0.85801 0.75616 0.80601 0.11321 0.14969 0.09439 0.51681 0.29268 0.51677 0.26056 0.51717 0.26283 0.51050 0.20660 0.51360 0.23391 0.48485 0.16167 0.51623 0.25976 0.51637 0.25970 0.51617 0.25834 0.51599 0.25899 0.50092 0.21450 0.50153 0.21820 0.51599 0.25595 0.51599 0.25640 0.46825 0.13639 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 O O O 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 -0.280115 -0.449693 -0.213473 -0.393881 -0.547360 0.488324 0.510394 0.265434 -0.424807 -0.443180 -0.381078 -0.338705 -0.227357 -0.226005 -0.240847 -0.233837 -0.392544 -0.243613 -0.244592 0.180562 0.190512 0.222664 0.220005 0.282896 0.252488 0.353474 0.224001 0.223933 0.225493 0.225016 0.284584 0.280273 0.228060 0.227616 0.395359 0.00000 -5.65611602e-02 2.15059724e-01 1.52770038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1438 0.5466 3.8830 3.9239 -118.7297 -114.3801 -104.5915 -6.0010 -9.7589 -7.4831 -6.1626 -1.8130 7.9756 -6.0010 -9.7589 -7.4831 65.1000 57.3354 13.8097 35.8932 1.5584 32.3297 -17.0932 -4.6923 4.3638 23.3300 -4804.5183 -3302.3732 -829.2675 -848.0024 -88.6372 -444.1281 158.7693 42.9328 121.8784 -1504.8550 -706.1361 -644.8994 -37.6106 30.8498 -73.4891 0 -897.9960237 6.346E-9 1.688E-5 -4.5817466,-1.3479419,5.9296885,-4.4616132,-7.2554911,-5.5634739 C01 [X(C16H15N1O3)] -0.0565612 0.2150597 1.5277004 @ 0.000008863 0.000012777 -0.000036756 0.000020829 0.000001185 -0.000018186 -0.000023550 -0.000024167 -0.000022641 -0.000010351 -0.000007592 -0.000003621 0.000000755 0.000023171 -0.000022482 0.000025625 -0.000018705 0.000033383 0.000015200 -0.000007483 -0.000055433 -0.000011524 -0.000028720 0.000035670 -0.000009403 -0.000031545 -0.000003400 0.000010525 0.000020143 0.000012131 -0.000035870 0.000002979 -0.000007422 -0.000026609 0.000002869 0.000022678 0.000008992 0.000027994 -0.000020701 -0.000006946 0.000014244 0.000007716 -0.000007743 -0.000017733 -0.000023749 0.000025985 -0.000008898 0.000003339 -0.000007263 -0.000007408 0.000045670 0.000002278 -0.000002147 0.000020430 -0.000011951 -0.000001466 -0.000004508 0.000002183 0.000019863 0.000046467 -0.000014401 0.000022145 0.000025102 -0.000000732 0.000000868 0.000002013 -0.000004219 -0.000005066 -0.000000807 0.000024258 -0.000009938 -0.000010720 0.000010237 0.000003541 0.000013945 -0.000008399 0.000009731 0.000000753 -0.000003592 0.000000292 -0.000001722 0.000001648 0.000002324 0.000004639 -0.000004885 0.000001611 -0.000003397 -0.000002299 -0.000006412 -0.000001580 0.000003721 -0.000010790 -0.000005599 0.000007647 0.000009451 -0.000003534 -0.000000629 0.000000312 -0.000009213 0.000007148 0.000004704 0.000002553 0.000014471 0.000007867 -0.000021017 254.17609999999985 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000101383 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31952.inp" -scrdir="/scratch/" chk=000101383-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 000101383 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000043 0.085532 0.029246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.750786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.4497038686 230 540 230 71 71 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 35 35 35 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 0 254.17609999999985 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843398 0.000000 5.196076 2.326695 0.000000 2.309159 2.626357 3.674629 0.000000 2.487473 4.782670 6.144522 2.470761 0.000000 3.149364 5.768892 7.082385 3.521856 1.540725 0.000000 3.073824 5.789517 7.070702 3.537022 1.539292 2.564567 0.000000 1.270623 4.001534 4.889001 1.380420 1.545535 2.557465 2.530280 0.000000 4.535201 6.354379 7.954406 4.490496 2.543465 1.418742 3.396200 3.783507 0.000000 4.289982 6.023473 7.535673 4.227377 2.555400 3.648769 1.416994 3.575052 4.092724 0.000000 3.051521 6.515555 7.448552 4.125690 2.597722 1.418332 3.420767 3.015256 2.442035 4.713983 0.000000 3.137868 6.842931 7.798451 4.398776 2.580246 3.169065 1.418000 3.166895 4.159028 2.442486 3.485582 0.000000 5.526203 7.511599 9.025846 5.692687 3.855764 2.462571 4.636795 4.954552 1.412316 5.377006 2.827142 5.154330 0.000000 5.266066 7.222688 8.615071 5.474272 3.863951 4.841066 2.460925 4.767527 5.255072 1.413868 5.754557 2.827279 6.422607 0.000000 4.387866 7.644718 8.579848 5.405750 3.888140 2.455906 4.653224 4.392217 2.814914 5.862840 1.413323 4.627331 2.441482 6.837451 0.000000 4.371804 7.914058 8.840325 5.601879 3.874869 4.486458 2.454122 4.463239 5.304255 2.816669 4.796083 1.411637 6.235633 2.443291 5.809988 0.000000 2.778161 2.425503 2.457226 1.462990 3.844551 4.788574 4.785321 2.465188 5.832919 5.490143 5.111420 5.428642 6.939093 6.621258 6.341005 6.564374 0.000000 5.470979 8.096682 9.313080 6.083493 4.387469 2.847925 5.159917 5.205386 2.447886 6.148770 2.455259 5.355253 1.413952 7.134985 1.413533 6.461777 7.163786 0.000000 5.303171 8.088451 9.218578 6.064706 4.383507 5.185423 2.844386 5.132720 5.775781 2.447726 5.791943 2.453722 6.803603 1.412973 6.818047 1.415018 7.097709 7.275388 0.000000 4.277971 1.406119 1.245636 2.490060 4.946200 5.915998 5.915209 3.780522 6.757197 6.377172 6.393937 6.732056 7.873502 7.517702 7.560399 7.815502 1.516760 8.236132 8.172983 0.000000 3.342268 4.276026 5.987847 2.480762 1.107372 2.144513 2.139027 2.160740 2.599965 2.563116 3.431317 3.449393 3.999317 3.975807 4.579975 4.592758 3.943326 4.813791 4.808315 4.745903 0.000000 5.042211 6.142560 7.979062 4.581980 2.723240 2.180000 3.448550 4.088574 1.097568 3.765317 3.437473 4.470747 2.174877 4.943602 3.912458 5.497627 5.999638 3.439660 5.702361 6.751285 2.353659 0.000000 4.739111 5.508400 7.266233 4.115154 2.746937 3.871721 2.180005 3.785038 4.079960 1.097758 5.124376 3.438504 5.419215 2.176346 6.242137 3.914419 5.424879 6.373374 3.439615 6.086621 2.286659 3.499914 0.000000 2.316990 6.419863 7.040198 3.911178 2.810291 2.176160 3.499126 2.715599 3.434244 4.896989 1.094986 3.305976 3.922053 5.861215 2.181231 4.610357 4.669596 3.447306 5.746993 6.072910 3.797264 4.342058 5.420760 0.000000 2.679477 6.998904 7.733581 4.414928 2.784962 3.031910 2.177014 3.062926 4.203374 3.434246 2.892818 1.093894 5.027917 3.921118 3.996256 2.176838 5.303693 4.946829 3.444153 6.722652 3.832630 4.756996 4.343071 2.484529 0.000000 3.235544 2.153560 3.832001 1.021473 2.633370 3.686900 3.739117 2.108710 4.366238 4.157064 4.555243 4.841167 5.615868 5.468964 5.760198 6.000270 2.138799 6.219124 6.271758 2.586528 2.191170 4.233323 3.783001 4.560596 5.019285 0.000000 6.560313 8.127832 9.786039 6.528226 4.719407 3.451857 5.435854 5.899007 2.176336 5.978016 3.923083 6.034727 1.095961 6.973256 3.437423 7.020899 7.806077 2.180869 7.447345 8.625909 4.677382 2.499719 5.898719 5.017986 6.009358 6.321233 0.000000 6.240366 7.646354 9.146152 6.191702 4.733005 5.734624 3.450666 5.649629 5.988498 2.178177 6.745846 3.923205 7.154190 1.095942 7.799467 3.439087 7.325659 7.985736 2.180083 8.068143 4.644987 5.514226 2.501925 6.907052 5.017044 6.054955 7.588847 0.000000 4.792832 8.347256 9.045179 6.080403 4.768573 3.444823 5.463459 5.046185 3.910915 6.744837 2.173499 5.222350 3.436140 7.646060 1.096018 6.340802 6.842527 2.178302 7.473894 8.113503 5.546690 5.008466 7.204957 2.505360 4.423387 6.549985 4.345835 8.649620 0.000000 4.861201 8.781635 9.522365 6.393738 4.751771 5.200212 3.443957 5.191062 6.069197 3.912549 5.249777 2.173274 6.858045 3.437118 6.145694 1.095890 7.235855 6.895801 2.179343 8.558479 5.568724 6.383125 5.010301 4.943953 2.502152 6.894524 7.670985 4.346403 6.511199 0.000000 2.733922 3.172760 2.762063 2.124103 4.201781 5.282989 4.827115 2.757343 6.446888 5.505166 5.526825 5.273450 7.592808 6.462070 6.826047 6.259379 1.107426 7.761959 6.800502 2.140335 4.445604 6.632155 5.583661 4.926885 5.158589 2.893200 8.508776 7.171675 7.262915 6.845533 0.000000 2.796476 3.160946 2.763342 2.128724 4.229542 4.864101 5.297963 2.793788 5.949934 6.196376 4.907519 5.789810 6.889583 7.351027 6.008126 7.005897 1.108009 6.919216 7.710116 2.137009 4.479417 6.286353 6.210839 4.384467 5.459657 2.874766 7.796951 8.138862 6.369679 7.580261 1.758669 0.000000 6.476589 9.071733 10.252818 7.127064 5.483160 3.943725 6.217785 6.270808 3.442183 7.180378 3.448405 6.337866 2.181862 8.112029 2.182627 7.375339 8.158341 1.095801 8.202150 9.207851 5.885896 4.345495 7.403360 4.353057 5.887817 7.256094 2.515928 8.943456 2.513857 7.730539 8.775208 7.842580 0.000000 6.295531 9.058194 10.138901 7.103230 5.479322 6.247024 3.940209 6.192495 6.788194 3.442223 6.802065 3.446492 7.755316 2.180678 7.768702 2.183128 8.080247 8.207670 1.095825 9.131554 5.881029 6.691687 4.345672 6.733548 4.349143 7.309642 8.351794 2.514627 8.377037 2.513675 7.708045 8.709595 9.088150 0.000000 5.820546 0.994528 2.416842 3.620673 5.735713 6.699662 6.719457 4.995934 7.197132 6.853383 7.466116 7.802175 8.325356 8.018229 8.555301 8.838182 3.291920 8.950939 8.941683 1.978958 5.155990 6.918539 6.257857 7.391737 7.985428 3.104403 8.875993 8.356839 9.258342 9.719046 3.958727 3.946435 9.899409 9.884449 0.000000 C16H15NO3 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 0 254.17609999999985 AuxInfo=1/0/N:18,19,13,15,14,16,9,11,10,12,17,6,7,20,5,8,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:35O1OO1NCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s4s5;s6;s7;s6;s7;s9;s10;s11;s12;s4;s13s15;s14s16;s2s3s17;s5;s9;s10;s11;s12;s4;s13;s14;s15;s16;s17;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3705883 0.2193673 0.1630574 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= 11325 NPrTT= 58435 LenC2= 9932 LenP2D= 31947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 224 224 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.609395355692 -897.414602478302 0.194792877390 -897.823648193872 -0.409045715570 -897.798974313278 0.024673880594 -897.943896206117 -0.144921892839 -897.994331220266 -0.050435014150 -897.995472922344 -0.001141702078 -897.995972518755 -0.000499596411 -897.996005202293 -0.000032683538 -897.996009396689 -0.000004194396 -897.996050377144 -0.000040980455 -897.996050502239 -0.000000125095 -897.996050770870 -0.000000268631 -897.996050984495 -0.000000213626 -897.996051038873 -0.000000054378 -897.996051040267 -0.000000001394 -897.996051040419 -0.000000000152 -897.996051040480 -0.000000000061 -897.996051040 18 8.935635751261e+02 -4.945148594491e+03 1.728139264456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036391. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.58D+02 8.76D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.17D+02 3.35D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.90D-01 1.10D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.64D-04 1.63D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.56D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.84D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.61D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.399 2.848 190.335 6.353 7.922 174.300 284.814 7.917 313.938 18.552 25.435 398.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2869.100S 2017-07-28T02:18:21.000+02:00 -18.83964 -18.79143 -18.74008 -14.04083 -10.06628 -10.00908 -9.96959 -9.93178 -9.92014 -9.91853 -9.90630 -9.90613 -9.90582 -9.90525 -9.90461 -9.90390 -9.90376 -9.90262 -9.89865 -9.89851 -1.04345 -0.96454 -0.95579 -0.85959 -0.78630 -0.77119 -0.73070 -0.70150 -0.67341 -0.67250 -0.66979 -0.62907 -0.59235 -0.55413 -0.55044 -0.54024 -0.53788 -0.52322 -0.49393 -0.46582 -0.45469 -0.45245 -0.44176 -0.43295 -0.41842 -0.41040 -0.40703 -0.39467 -0.39141 -0.38654 -0.37398 -0.37298 -0.36954 -0.36827 -0.36293 -0.34033 -0.33071 -0.32379 -0.31631 -0.30879 -0.30286 -0.29860 -0.29733 -0.29141 -0.25971 -0.23239 -0.23007 -0.22540 -0.22236 -0.21265 -0.20613 -0.07429 -0.04641 -0.04278 -0.03595 -0.03157 -0.01532 0.01113 0.05672 0.08167 0.08710 0.09241 0.09913 0.10163 0.11060 0.11614 0.13006 0.13362 0.13539 0.13879 0.14081 0.14860 0.15614 0.16721 0.17170 0.17880 0.18443 0.18765 0.19414 0.19830 0.20909 0.22270 0.22378 0.22635 0.24372 0.24830 0.25341 0.26061 0.27102 0.27716 0.27876 0.28171 0.29098 0.29429 0.29994 0.31859 0.32468 0.33032 0.33542 0.33940 0.34447 0.35396 0.35687 0.35815 0.36587 0.37020 0.37410 0.38240 0.38548 0.39455 0.39482 0.40358 0.40813 0.41143 0.41662 0.42588 0.43068 0.44235 0.44704 0.45053 0.46378 0.47114 0.47589 0.48465 0.49232 0.50114 0.50937 0.51833 0.53606 0.55144 0.56581 0.56830 0.57977 0.58871 0.59556 0.61762 0.62168 0.62757 0.63292 0.63803 0.64704 0.66863 0.68183 0.68482 0.70134 0.71941 0.72667 0.73986 0.75115 0.75888 0.79626 0.80777 0.82122 0.82525 0.84899 0.87518 0.87750 0.90209 0.90772 0.91364 0.92174 0.93252 0.93515 0.94111 0.99093 0.99442 1.02570 1.04033 1.05628 1.06605 1.07049 1.08818 1.10297 1.13650 1.14347 1.15964 1.17957 1.20279 1.22229 1.28594 1.30632 1.35008 1.38060 1.39025 1.49754 1.50180 1.53251 1.56029 1.65027 1.73663 22.27191 22.36050 22.37724 22.48956 22.55085 22.55699 22.56114 22.56285 22.57171 22.64401 22.66210 22.68956 22.69304 22.71227 22.77438 22.79494 31.48944 41.41705 41.50237 41.56898 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 O O O 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 -0.280079 -0.449713 -0.213488 -0.393597 -0.547104 0.488266 0.510434 0.265103 -0.424793 -0.443282 -0.381268 -0.338844 -0.227414 -0.225975 -0.240799 -0.233806 -0.392583 -0.243616 -0.244584 0.180602 0.190488 0.222679 0.220021 0.282985 0.252550 0.353464 0.224021 0.223920 0.225491 0.225022 0.284580 0.280273 0.228058 0.227628 0.395356 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 O O O N C C C C C C C C C C C C C C C C -0.280079 -0.054357 -0.213488 -0.040133 -0.356616 0.488266 0.510434 0.265103 -0.202114 -0.223261 -0.098283 -0.086293 -0.003392 -0.002055 -0.015308 -0.008784 0.172271 -0.015558 -0.016956 0.180602 0.00000 1.28481733e-01 -7.03089713e-02 1.53683123e+00 1.80399312e+02 2.84750871e+00 1.90334960e+02 6.35337649e+00 7.92200297e+00 1.74300131e+02 -10.9162 -0.7877 -0.0006 0.0001 0.0007 3.9337 9.6743 15.2532 38.7091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1978 14.2544 38.7034 40.9639 42.8699 58.1836 70.7971 111.1768 152.3620 178.7163 224.8957 232.7433 249.7997 280.0212 285.8978 319.8924 401.6609 405.0935 465.5012 477.5920 488.8977 526.2067 545.4545 547.1775 598.0388 614.7090 615.3780 632.3389 649.4705 696.2990 705.9474 709.2100 732.8414 755.6648 781.4677 821.7537 838.9355 842.6036 858.7897 860.7791 911.8500 930.5332 959.6559 967.6066 978.3281 983.5602 989.3150 991.5273 991.7303 1004.0750 1026.7948 1029.4475 1077.8378 1079.4888 1088.3986 1103.4433 1170.6054 1171.6316 1177.1000 1187.3661 1191.8995 1194.1801 1206.2297 1208.9712 1237.0407 1288.3741 1305.4552 1324.5821 1334.6677 1347.5802 1382.0801 1384.3184 1440.2214 1441.4187 1457.3626 1472.3544 1478.1156 1483.9010 1590.8264 1593.0014 1605.7755 1607.8616 1613.8743 1686.4069 2992.1149 2994.4455 3030.1080 3110.1943 3113.4328 3125.8409 3126.6260 3138.4727 3139.9204 3150.5541 3156.9266 3163.2944 3170.9555 3532.1658 3558.0961 6.3210 3.9529 3.9521 4.7978 6.8838 4.7423 6.0421 5.9211 5.2682 3.6355 4.3535 5.8557 5.0094 4.5062 7.8821 7.6449 2.7780 2.8754 5.3909 3.5172 1.8557 4.0843 4.0700 5.4440 1.1521 6.3382 6.3047 4.8564 1.4625 2.2964 2.6087 2.0317 3.7584 1.9257 2.8088 4.9823 3.4071 1.2687 1.4337 2.8861 1.6123 1.5427 3.8984 1.3992 2.0485 1.3923 4.2929 5.6797 1.4553 1.3171 2.2505 2.2452 1.6331 2.1164 1.6226 3.8632 1.1801 1.1058 1.7523 1.2750 1.6862 1.1228 2.0583 1.0873 1.6680 1.5646 2.1721 1.5008 1.2605 1.4648 6.9451 7.1418 2.1293 2.1829 1.1057 2.0161 2.2171 2.2068 6.2692 6.1896 5.9430 5.9746 6.2752 9.2428 1.0615 1.0830 1.0988 1.0875 1.0871 1.0865 1.0867 1.0922 1.0926 1.0953 1.0972 1.1013 1.0979 1.0644 1.0785 0.0003 0.0005 0.0035 0.0047 0.0075 0.0095 0.0178 0.0431 0.0721 0.0684 0.1297 0.1869 0.1842 0.2082 0.3796 0.4609 0.2641 0.2780 0.6883 0.4727 0.2613 0.6663 0.7135 0.9603 0.2428 1.4111 1.4067 1.1441 0.3635 0.6560 0.7660 0.6021 1.1893 0.6479 1.0106 1.9823 1.4129 0.5307 0.6230 1.2599 0.7899 0.7870 2.1153 0.7718 1.1552 0.7936 2.4755 3.2899 0.8433 0.7823 1.3980 1.4019 1.1178 1.4530 1.1325 2.7714 0.9527 0.8943 1.4305 1.0591 1.4113 0.9434 1.7645 0.9363 1.5039 1.5302 2.1810 1.5514 1.3230 1.5673 7.8162 8.0637 2.6022 2.6722 1.3837 2.5750 2.8540 2.8630 9.3478 9.2544 9.0286 9.1004 9.6298 15.4874 5.5992 5.7215 5.9442 6.1980 6.2086 6.2550 6.2592 6.3383 6.3469 6.4056 6.4425 6.4931 6.5041 7.8245 8.0446 0.1175 0.4569 0.8723 8.1709 0.7024 0.2528 0.0918 2.7516 4.3206 0.6971 7.3069 4.5901 0.8490 0.4543 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