Gaussian 09 GINC-KIMIK2021 CBGUSER 000241246 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.10269999999974 0 1 AuxInfo=1/0/N:18,17,14,13,12,19,20,15,16,11,4,8,9,21,10,6,5,7,1,3,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s5;s2s3;s6;s3;s7;s9s11;s6;s9;s10;s10;s13;s14s17;s15;s16;s1s19s20;s4;s4;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000241246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241246 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 8 4 8 10 5 22 23 6 7 9 13 11 24 25 12 14 15 16 12 26 27 17 28 18 29 19 30 20 31 18 32 33 21 34 21 35 1.9109 1.3777 1.4699 1.5001 1.4666 1.4527 1.5064 1.1139 1.1163 1.4334 1.3842 1.4224 1.4318 1.4292 1.1085 1.1097 1.4343 1.4293 1.4084 1.4055 1.3677 1.0883 1.0909 1.3733 1.0882 1.373 1.0897 1.3953 1.09 1.3964 1.0933 1.4235 1.0897 1.0881 1.3977 1.0913 1.3965 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 8 3 3 3 5 5 22 4 4 6 5 5 9 2 2 5 2 2 2 3 3 24 6 6 12 3 3 15 7 7 12 9 9 11 6 6 17 9 9 18 10 10 19 10 10 20 13 13 18 14 14 17 15 15 21 16 16 21 1 1 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 8 10 10 5 22 23 22 23 23 6 7 7 9 13 13 5 11 11 3 24 25 24 25 25 12 14 14 15 16 16 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 19 20 20 115.6803 111.1796 113.6844 116.2166 112.7661 109.1694 107.0924 110.6726 109.9947 106.9177 121.5479 119.9838 118.468 119.1398 122.3551 118.5051 123.5372 113.4043 123.0414 113.3882 101.8064 106.4582 113.1479 109.8621 111.8016 119.9442 119.4786 120.5773 116.4531 123.2471 120.2546 118.4709 118.5942 122.9348 120.9135 118.5275 120.5588 120.7452 119.1176 120.1372 120.6748 118.6196 120.7057 119.8047 120.0147 120.1746 119.8539 120.3128 119.8276 120.6164 120.6878 118.6958 119.98 121.0487 118.9713 119.2965 119.9406 120.7625 119.2868 119.8629 120.8489 119.2137 119.2863 121.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 3 3 22 22 23 23 4 4 7 7 4 4 6 6 5 5 13 13 5 5 9 9 2 2 5 5 6 6 14 14 6 6 12 12 3 3 16 16 3 3 15 15 7 7 26 26 6 6 28 28 9 9 29 29 10 10 30 30 10 10 31 31 13 13 32 32 15 15 34 34 16 16 35 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 8 8 8 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 11 3 24 25 5 22 23 5 22 23 2 24 25 2 24 25 15 16 15 16 6 7 6 7 6 7 9 13 9 13 2 11 2 11 12 14 12 14 17 28 17 28 12 26 12 26 11 27 11 27 18 29 18 29 19 30 19 30 20 31 20 31 9 27 9 27 18 32 18 32 17 33 17 33 21 34 21 34 21 35 21 35 14 33 14 33 1 20 1 20 1 19 1 19 12.4933 -168.9707 -41.5486 -163.4161 79.3656 -42.5134 -165.9642 78.6181 90.9035 -32.5474 -147.9651 56.7096 172.0086 -62.266 -75.4339 39.8651 165.5904 78.5368 -103.9075 -150.4861 27.0696 -164.7088 15.1076 -42.0958 137.7206 75.8261 -104.3575 178.5983 -1.4789 -1.2208 178.702 0.3862 -178.011 -179.7918 1.811 0.0137 -179.9516 -179.912 0.1226 179.9927 -0.0196 -0.0841 179.9036 -179.663 0.4416 -1.1187 178.9858 0.6954 -179.4839 -179.3396 0.4811 -0.0955 179.9147 179.9393 -0.0504 177.1983 -1.915 -0.4353 -179.5485 -176.744 4.1286 0.7225 -178.4049 -0.1744 -179.9915 179.7162 -0.1009 0.0151 -179.979 -179.9725 0.0335 0.0256 179.9953 -179.9849 -0.0152 -0.0575 -179.8091 179.0543 -0.6973 -0.5107 179.9146 178.6209 -0.9539 0.015 -179.9553 -179.9908 0.0389 -179.8118 0.2691 -0.0622 -179.9813 -179.9025 0.0165 -0.3321 179.5869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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= 11781 NPrTT= 60153 LenC2= 10647 LenP2D= 34630. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 3.07D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00885 0.01067 0.01418 0.01660 0.01684 0.01703 0.01714 0.01790 0.01877 0.01944 0.01961 0.02004 0.02010 0.02064 0.02065 0.02079 0.02100 0.02104 0.02112 0.02134 0.02138 0.02142 0.02152 0.02170 0.02220 0.02259 0.02275 0.04420 0.05915 0.06678 0.07528 0.09556 0.10192 0.11260 0.11997 0.14168 0.15664 0.15996 0.15999 0.16000 0.16001 0.16005 0.16014 0.16024 0.16084 0.17588 0.18626 0.20468 0.21699 0.22002 0.22220 0.22660 0.22834 0.23083 0.23379 0.24220 0.24594 0.24723 0.25001 0.25063 0.28998 0.30340 0.31172 0.31387 0.31973 0.32297 0.32653 0.32888 0.34496 0.34577 0.34649 0.34720 0.34818 0.34848 0.34889 0.35018 0.35032 0.35147 0.35303 0.35872 0.38222 0.38591 0.38933 0.39624 0.39701 0.41101 0.41623 0.42096 0.42815 0.44503 0.45478 0.46081 0.46115 0.46520 0.47728 0.48417 0.50018 0.51850 RFO step: Lambda=-1.35081774D-07. 1 2 0.00107918 0.00000048 0.00000307 0.00000306 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 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 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 3.71490 2.66770 2.84470 2.80719 2.71156 2.69065 2.89633 2.08538 2.09852 2.72510 2.66052 2.74023 2.71496 2.70372 2.07396 2.09185 2.71360 2.70563 2.68978 2.69045 2.62540 2.06750 2.07119 2.64234 2.07006 2.64047 2.07253 2.66386 2.06945 2.66636 2.06752 2.70039 2.07069 2.06962 2.66446 2.06706 2.66212 2.06727 1.93618 1.95476 2.11007 2.11527 1.93268 1.89131 1.92759 1.90529 1.93653 1.86863 2.10124 2.10975 2.07132 2.08962 2.13273 2.06082 2.14739 2.01056 2.12518 1.96187 1.83656 1.85532 1.96310 1.90970 1.93368 2.07911 2.08651 2.11755 2.09273 2.12361 2.06636 2.09215 2.05993 2.13105 2.10823 2.07746 2.09745 2.11361 2.09257 2.07699 2.11194 2.07055 2.10069 2.11231 2.09644 2.07382 2.10828 2.10099 2.07294 2.10450 2.09245 2.08623 2.08898 2.10253 2.09167 2.08367 2.09452 2.10479 2.08693 2.09270 2.10320 2.08625 2.08838 2.10855 0.25889 -2.87249 -0.87546 -3.01767 1.21345 -0.72177 -2.81101 1.43044 1.95257 -0.13667 -2.17840 1.14160 -3.07235 -0.91539 -1.53116 0.53807 2.69503 0.78438 -2.39127 -2.86727 0.24027 -2.97118 0.12495 -0.89035 2.20578 1.16496 -2.02210 3.06987 -0.06798 -0.02725 3.11809 0.09873 -3.05373 -3.08756 0.04316 -0.00373 -3.13855 3.13427 -0.00054 3.14004 -0.00807 0.00213 3.13721 3.10429 -0.02589 -0.02723 3.12577 0.02030 -3.13107 -3.12819 0.00362 -0.00111 3.13961 -3.13577 0.00495 3.10740 0.00386 -0.00124 -3.10478 -3.08875 0.10103 0.01929 -3.07412 -0.00545 -3.13715 3.12426 -0.00744 -0.00209 3.13884 -3.13722 0.00371 0.00120 -3.14149 -3.13950 0.00099 -0.01497 -3.13500 3.08905 -0.03098 -0.02087 -3.13404 3.07330 -0.03987 0.00039 -3.14010 -3.14054 0.00215 -3.13119 0.01355 -0.01130 3.13344 -3.13423 0.00421 -0.02124 3.11720 0.00003 0.00013 -0.00005 0.00000 0.00008 0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00016 0.00017 -0.00007 0.00004 0.00002 0.00017 0.00002 -0.00002 -0.00006 -0.00005 0.00007 0.00013 -0.00005 -0.00011 0.00001 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00006 0.00001 0.00005 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00008 0.00002 -0.00031 -0.00011 -0.00011 -0.00002 -0.00006 0.00015 -0.00001 0.00006 0.00008 -0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00001 0.00007 0.00004 -0.00001 -0.00012 0.00005 -0.00003 -0.00003 0.00000 0.00004 -0.00018 0.00011 0.00007 0.00003 0.00003 -0.00006 0.00000 0.00007 -0.00007 0.00002 0.00007 -0.00009 0.00002 0.00001 -0.00003 0.00002 -0.00017 0.00014 -0.00005 -0.00005 0.00009 0.00001 -0.00007 0.00006 -0.00001 -0.00004 0.00006 -0.00014 0.00013 0.00001 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0.00001 -0.00010 0.00009 0.00010 0.00004 0.00009 0.00004 -0.00006 -0.00020 -0.00007 -0.00005 0.00012 -0.00025 0.00013 0.00015 -0.00002 0.00016 -0.00014 0.00003 0.00013 -0.00015 0.00008 0.00009 -0.00016 0.00007 0.00004 -0.00011 0.00000 -0.00024 0.00025 -0.00009 -0.00001 0.00011 -0.00002 -0.00016 0.00018 -0.00002 -0.00014 0.00016 -0.00021 0.00024 -0.00003 -0.00014 0.00013 0.00001 -0.00016 -0.00013 0.00030 -0.00020 -0.00025 0.00040 0.00028 0.00045 -0.00031 -0.00044 -0.00052 -0.00080 -0.00093 -0.00101 -0.00011 0.00003 -0.00025 0.00044 0.00058 0.00030 -0.00030 0.00051 -0.00084 -0.00003 0.00040 0.00052 0.00058 0.00070 0.00065 0.00077 0.00015 0.00021 0.00003 0.00009 -0.00024 -0.00018 -0.00012 -0.00006 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00005 0.00008 0.00001 0.00003 -0.00004 -0.00006 0.00006 -0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 0.00066 0.00052 -0.00012 -0.00026 -0.00044 -0.00072 0.00035 0.00007 0.00003 -0.00009 0.00010 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00017 0.00003 -0.00004 0.00015 -0.00029 -0.00042 -0.00001 -0.00014 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00024 -0.00022 0.00004 0.00025 -0.00001 0.00038 0.00012 3.71521 2.66809 2.84448 2.80719 2.71176 2.69083 2.89636 2.08539 2.09850 2.72502 2.66051 2.74043 2.71486 2.70356 2.07401 2.09188 2.71351 2.70554 2.68977 2.69039 2.62549 2.06748 2.07118 2.64241 2.07006 2.64053 2.07252 2.66382 2.06945 2.66642 2.06751 2.70026 2.07068 2.06960 2.66445 2.06702 2.66201 2.06723 1.93626 1.95476 2.10986 2.11524 1.93272 1.89142 1.92743 1.90532 1.93643 1.86872 2.10134 2.10971 2.07126 2.08966 2.13275 2.06077 2.14740 2.01047 2.12527 1.96196 1.83660 1.85541 1.96314 1.90964 1.93348 2.07903 2.08646 2.11767 2.09248 2.12374 2.06651 2.09213 2.06010 2.13090 2.10825 2.07759 2.09730 2.11368 2.09266 2.07683 2.11202 2.07059 2.10058 2.11231 2.09620 2.07407 2.10818 2.10098 2.07305 2.10448 2.09229 2.08641 2.08896 2.10239 2.09183 2.08346 2.09477 2.10475 2.08679 2.09283 2.10321 2.08609 2.08825 2.10885 0.25869 -2.87275 -0.87506 -3.01739 1.21390 -0.72208 -2.81145 1.42992 1.95178 -0.13759 -2.17941 1.14149 -3.07232 -0.91564 -1.53072 0.53865 2.69533 0.78408 -2.39076 -2.86811 0.24024 -2.97078 0.12547 -0.88976 2.20648 1.16561 -2.02133 3.07002 -0.06777 -0.02722 3.11818 0.09849 -3.05391 -3.08768 0.04310 -0.00370 -3.13852 3.13425 -0.00057 3.14002 -0.00808 0.00217 3.13725 3.10438 -0.02588 -0.02720 3.12573 0.02024 -3.13102 -3.12825 0.00368 -0.00110 3.13962 -3.13576 0.00495 3.10806 0.00439 -0.00137 -3.10504 -3.08918 0.10031 0.01964 -3.07405 -0.00542 -3.13724 3.12436 -0.00746 -0.00212 3.13883 -3.13726 0.00368 0.00120 -3.14150 -3.13949 0.00099 -0.01514 -3.13497 3.08900 -0.03082 -0.02116 -3.13446 3.07329 -0.04001 0.00040 -3.14009 -3.14055 0.00215 -3.13122 0.01379 -0.01152 3.13349 -3.13398 0.00419 -0.02085 3.11732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000018 0.004873 0.001079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.783465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 8 4 8 10 5 22 23 6 7 9 13 11 24 25 12 14 15 16 12 26 27 17 28 18 29 19 30 20 31 18 32 33 21 34 21 35 1.9658 1.4117 1.5054 1.4855 1.4349 1.4238 1.5327 1.1035 1.1105 1.4421 1.4079 1.4501 1.4367 1.4307 1.0975 1.107 1.436 1.4318 1.4234 1.4237 1.3893 1.0941 1.096 1.3983 1.0954 1.3973 1.0967 1.4097 1.0951 1.411 1.0941 1.429 1.0958 1.0952 1.41 1.0938 1.4087 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 8 3 3 3 5 5 22 4 4 6 5 5 9 2 2 5 2 2 2 3 3 24 6 6 12 3 3 15 7 7 12 9 9 11 6 6 17 9 9 18 10 10 19 10 10 20 13 13 18 14 14 17 15 15 21 16 16 21 1 1 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 8 10 10 5 22 23 22 23 23 6 7 7 9 13 13 5 11 11 3 24 25 24 25 25 12 14 14 15 16 16 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 19 20 20 110.935 111.9995 120.8978 121.1959 110.7347 108.3639 110.4428 109.1652 110.955 107.0648 120.3923 120.8798 118.6779 119.7267 122.1964 118.0766 123.0366 115.1968 121.7639 112.4067 105.2272 106.3019 112.4774 109.4175 110.7916 119.1239 119.5482 121.3267 119.9044 121.6739 118.3938 119.8711 118.0256 122.1 120.7926 119.0299 120.1751 121.1007 119.8955 119.0028 121.0055 118.6338 120.3606 121.0267 120.1174 118.8208 120.7954 120.3778 118.7706 120.5791 119.8886 119.5323 119.6897 120.4664 119.8439 119.3856 120.0074 120.5953 119.5723 119.9029 120.5046 119.5333 119.6553 120.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 3 3 22 22 23 23 4 4 7 7 4 4 6 6 5 5 13 13 5 5 9 9 2 2 5 5 6 6 14 14 6 6 12 12 3 3 16 16 3 3 15 15 7 7 26 26 6 6 28 28 9 9 29 29 10 10 30 30 10 10 31 31 13 13 32 32 15 15 34 34 16 16 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 8 8 8 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 11 3 24 25 5 22 23 5 22 23 2 24 25 2 24 25 15 16 15 16 6 7 6 7 6 7 9 13 9 13 2 11 2 11 12 14 12 14 17 28 17 28 12 26 12 26 11 27 11 27 18 29 18 29 19 30 19 30 20 31 20 31 9 27 9 27 18 32 18 32 17 33 17 33 21 34 21 34 21 35 21 35 14 33 14 33 1 20 1 20 1 19 1 14.8331 -164.5818 -50.1603 -172.8998 69.5255 -41.3546 -161.0593 81.9583 111.8742 -7.8305 -124.8129 65.4091 -176.033 -52.4482 -87.729 30.8289 154.4137 44.9418 -137.0095 -164.2824 13.7662 -170.236 7.1592 -51.0132 126.382 66.7473 -115.8576 175.8907 -3.8949 -1.5612 178.6533 5.6569 -174.9658 -176.9041 2.4732 -0.2136 -179.8254 179.5807 -0.0311 179.911 -0.4624 0.122 179.7487 177.8629 -1.4836 -1.5602 179.0933 1.1633 -179.3973 -179.232 0.2073 -0.0634 179.8865 -179.6664 0.2835 178.0409 0.2213 -0.0713 -177.8909 -176.9721 5.7887 1.105 -176.1341 -0.3124 -179.7453 179.0067 -0.4262 -0.1196 179.8423 -179.7495 0.2125 0.0689 -179.9943 -179.8801 0.0567 -0.8579 -179.6222 176.9894 -1.7749 -1.1957 -179.5671 176.0871 -2.2843 0.0225 -179.9147 -179.9396 0.1232 -179.4041 0.7763 -0.6472 179.5332 -179.5782 0.2411 -1.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.10269999999974 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0.000000 5.091526 2.789534 2.739897 4.017712 4.359598 5.699286 3.820544 2.627892 6.414454 2.190760 4.804809 6.003208 6.628826 7.789586 3.443843 1.094082 7.938533 8.458920 3.919948 2.161914 3.420101 4.359626 4.860402 2.192672 3.711192 4.833163 6.847359 6.489466 8.446791 4.360789 0.000000 10.804713 7.150437 6.487491 5.011713 4.681501 3.459786 5.898251 7.219197 3.938361 7.220249 6.195072 5.374285 2.163988 3.432026 7.105501 8.388149 1.095760 2.187767 8.162471 9.312690 9.202942 4.664332 4.866912 8.291269 7.062388 7.276363 5.988688 2.475438 4.344433 6.418510 8.710310 0.000000 12.176543 7.595063 7.715071 6.332352 5.404406 3.962476 6.191923 8.122121 3.456968 8.520129 5.893716 4.666185 3.442339 2.168791 8.707323 9.447900 2.190679 1.095194 9.755825 10.436315 10.567725 6.192814 6.402857 9.198240 7.988314 6.834267 4.821204 4.335992 2.506913 8.243834 9.530465 2.514115 0.000000 3.034773 6.691301 4.636549 5.098365 6.294797 7.098151 6.907584 5.900930 8.306865 3.454509 8.123104 8.735948 7.032923 9.261967 2.173912 3.921160 8.132687 9.193650 1.093840 3.443187 2.180474 4.408616 5.597223 5.975246 6.625247 8.701104 9.728227 6.318256 10.202134 2.484823 5.013731 8.335784 10.088966 0.000000 3.035022 5.230003 4.657235 5.855287 6.419010 7.620988 6.087553 4.979117 8.377941 3.453269 6.990321 8.063629 8.344680 9.647596 3.917209 2.174075 9.593681 10.196125 3.442785 1.093954 2.178485 5.804905 6.711335 4.464038 6.037465 7.006578 8.856408 8.078787 10.311259 5.011657 2.483248 10.242437 11.216840 4.348375 0.000000 0.5533480 0.0937649 0.0876728 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= 233 234 234 234 235 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 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= 11781 NPrTT= 60153 LenC2= 10484 LenP2D= 33950. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 3.24D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.301258740176 -836.388461196597 -0.087202456421 -836.530706330588 -0.142245133992 -836.537897016576 -0.007190685988 -836.555466962063 -0.017569945487 -836.556273474581 -0.000806512518 -836.556305224701 -0.000031750120 -836.556316336378 -0.000011111678 -836.556316625833 -0.000000289455 -836.556316739629 -0.000000113796 -836.556316752141 -0.000000012512 -836.556316753368 -0.000000001227 -836.556316753527 -0.000000000159 -836.556316753541 -0.000000000014 -836.556316754 14 8.242180366593e+02 -4.966812829683e+03 1.792714701064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390271. IVT= 192851 IEndB= 192851 NGot= 939524096 MDV= 528045706 LenX= 528045706 LenY= 527988144 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.04074117e-01 -1.59117722e-01 6.10482720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014571570 -0.003343219 -0.013758014 -0.005525788 0.019335834 -0.002338890 0.000710742 0.011218380 -0.008103490 -0.003623875 -0.009940836 0.017012827 0.002692561 -0.007869540 -0.001526134 -0.007563301 -0.004770724 0.005894078 0.007748635 0.010792032 -0.007697020 -0.007372322 -0.007501994 0.004829150 0.012317876 0.007204079 -0.008583770 0.006274671 -0.000741847 0.017245561 -0.008527575 0.000993014 0.004852031 0.013369141 -0.006170045 -0.007309255 -0.013872691 0.007720096 0.006449398 -0.002359766 0.015790849 -0.001885981 0.002203515 -0.001589020 0.000786579 0.006503877 0.007952496 0.002203169 0.012268439 -0.010604176 -0.005301817 0.004641853 -0.016245262 0.000565285 -0.004471361 -0.011243006 0.000950020 -0.002750575 0.006589091 -0.007331281 0.001545317 0.001683180 0.000326907 -0.001315679 0.006895398 0.003522012 -0.000185488 -0.001821059 -0.003736191 0.000595461 -0.009300822 0.004722028 -0.003299065 -0.002442640 -0.000320637 -0.000902419 0.003310393 0.000070330 0.002651429 0.001710081 -0.001804615 -0.002101807 -0.003507544 0.002501176 0.003076971 0.002531154 -0.002424273 0.000460432 -0.000677334 0.003249090 -0.000011727 0.000536035 0.000250723 -0.000288824 -0.004154727 0.001035356 0.004190085 -0.001663803 -0.002197724 -0.001717576 -0.001175213 -0.000458526 -0.000789595 0.000500699 -0.001688103 0.019335834 0.006759174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.568058190036 -836.568129786956 -0.000071596920 -836.568129636544 0.000000150412 -836.568130001940 -0.000000365396 -836.568130073591 -0.000000071651 -836.568130082827 -0.000000009236 -836.568130083213 -0.000000000386 -836.568130083280 -0.000000000067 -836.568130083295 -0.000000000015 -836.568130083 9 8.234847065365e+02 -4.903917056248e+03 1.761576467358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390271. IVT= 192851 IEndB= 192851 NGot= 939524096 MDV= 528045706 LenX= 528045706 LenY= 527988144 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794934 -14.035812 -9.992267 -9.970081 -9.961590 -9.958040 -9.955035 -9.925726 -9.923452 -9.923362 -9.922571 -9.920073 -9.918705 -9.917010 -9.913928 -9.912600 -9.911998 -9.911093 -9.910968 -9.909357 -0.977859 -0.880735 -0.802043 -0.796369 -0.753153 -0.746903 -0.722244 -0.694472 -0.686169 -0.678639 -0.668054 -0.636063 -0.613512 -0.569544 -0.566319 -0.562114 -0.541401 -0.521736 -0.503886 -0.481667 -0.467915 -0.457834 -0.446162 -0.430528 -0.423010 -0.417815 -0.407439 -0.403294 -0.396699 -0.394651 -0.389189 -0.382030 -0.378240 -0.366844 -0.354510 -0.347172 -0.340863 -0.332009 -0.326011 -0.321548 -0.317522 -0.302899 -0.300786 -0.285075 -0.270573 -0.252668 -0.251773 -0.240266 -0.238562 -0.213726 -0.191107 -0.185746 -0.074736 -0.052229 -0.044022 -0.043097 -0.041735 -0.012848 0.038429 0.045264 0.050209 0.054128 0.058815 0.071435 0.076601 0.089094 0.091248 0.098492 0.107056 0.111935 0.117979 0.125708 0.127665 0.130977 0.136831 0.149800 0.151257 0.159081 0.166651 0.169735 0.170032 0.178802 0.184582 0.191525 0.203075 0.209773 0.214324 0.228970 0.233460 0.241764 0.248257 0.260596 0.262688 0.270906 0.276382 0.283790 0.287672 0.295714 0.301426 0.308111 0.310014 0.320452 0.330221 0.333768 0.338905 0.341816 0.345225 0.346102 0.349207 0.357265 0.358968 0.365329 0.368558 0.374466 0.374920 0.383711 0.386372 0.389069 0.395368 0.398430 0.402821 0.407616 0.408371 0.416543 0.419745 0.421355 0.428844 0.434940 0.437829 0.441501 0.444738 0.453369 0.463912 0.474979 0.485200 0.498081 0.505245 0.508548 0.528060 0.540408 0.564787 0.570845 0.575005 0.581398 0.599755 0.607354 0.622249 0.628358 0.634960 0.643466 0.663572 0.680654 0.694132 0.703834 0.720579 0.735303 0.747827 0.758385 0.789093 0.808043 0.823242 0.855332 0.869609 0.892650 0.902511 0.915686 0.928520 0.933027 0.946757 0.967584 0.972675 0.979000 0.986808 0.990387 1.004644 1.012273 1.026740 1.037840 1.071986 1.122131 1.126290 1.142485 1.148936 1.171724 1.182223 1.208457 1.222987 1.243834 1.258779 1.274579 1.313875 1.331060 1.397790 1.433465 1.449504 1.477086 1.540485 1.825818 7.473294 22.270158 22.294731 22.468732 22.506536 22.528876 22.559364 22.567489 22.573659 22.604071 22.613838 22.629433 22.670889 22.688538 22.692205 22.740261 22.762069 22.763754 22.801468 31.544924 41.573325 29.115946 22.046356 15.958395 15.955267 15.957008 15.957390 15.956987 15.953560 15.955011 15.953488 15.954889 15.953432 15.954629 15.954567 15.954203 15.955447 15.954060 15.954110 15.954496 15.955882 2.379346 1.968547 1.497741 1.384441 1.539082 0.998086 1.518386 1.587777 1.577636 1.613180 1.652728 1.660277 1.669512 1.503675 1.463685 1.586839 1.479941 1.415481 1.274370 1.445027 1.243741 1.377820 1.300918 1.231984 1.238651 1.338180 1.401357 1.427891 1.309711 1.247456 1.336290 1.413042 1.293703 1.426591 1.050989 1.019302 1.384166 1.283789 1.677938 1.358577 1.335149 1.631480 1.449339 1.269532 1.334312 1.193251 0.761741 1.141753 1.190604 1.371780 1.492192 1.638244 1.420025 1.380203 1.437585 1.521072 1.544757 1.460394 1.836456 0.325824 1.590294 0.575001 0.438108 1.577265 1.297403 1.688910 1.410805 1.286030 1.419430 1.260594 1.373035 1.582746 1.140130 1.293008 1.272103 1.567109 1.466199 1.661854 1.434735 1.309721 1.217966 1.548169 1.492327 1.385631 1.135773 1.279860 1.350413 1.303796 1.263725 1.218141 1.262225 1.652248 1.398326 1.846390 1.685163 1.700070 1.509806 1.354509 1.553990 1.532666 1.715452 1.444506 1.966424 1.778191 1.509179 1.946021 1.442605 1.550041 1.449148 1.656626 1.670111 2.036613 1.437608 1.711224 1.561833 1.703507 1.775825 1.713070 1.993271 1.922971 1.785907 1.718588 1.756823 1.919657 1.852313 2.253691 1.918563 1.914455 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30 31 32 33 34 35 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.015598 -0.261259 -0.170161 -0.549783 0.170484 0.212276 0.163047 -0.422020 0.419002 0.393443 -0.403194 -0.440207 -0.384254 -0.435605 -0.383107 -0.297964 -0.264095 -0.250004 -0.160154 -0.192008 -0.247491 0.244606 0.247297 0.251274 0.251778 0.260895 0.243657 0.235858 0.243835 0.258683 0.285470 0.230087 0.232664 0.250837 0.250514 0.00000 -9.95804 -9.95503 -9.92573 -9.92345 -9.92336 -9.92257 -9.92007 -9.91871 -9.91701 -9.91393 -9.91260 -9.91200 -9.91109 -9.91097 -9.90936 -0.97786 -0.88073 -0.80204 -0.79637 -0.75315 -0.74690 -0.72224 -0.69447 -0.68617 -0.67864 -0.66805 -0.63606 -0.61351 -0.56954 -0.56632 -0.56211 -0.54140 -0.52174 -0.50389 -0.48167 -0.46791 -0.45783 -0.44616 -0.43053 -0.42301 -0.41781 -0.40744 -0.40329 -0.39670 -0.39465 -0.38919 -0.38203 -0.37824 -0.36684 -0.35451 -0.34717 -0.34086 -0.33201 -0.32601 -0.32155 -0.31752 -0.30290 -0.30079 -0.28508 -0.27057 -0.25267 -0.25177 -0.24027 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21361 0.78329 1.06453 1.35861 1.23706 0.29819 0.53404 0.45182 0.01255 0.02999 0.01880 1.13241 0.85925 0.94965 0.91819 1.07514 1.16386 1.16908 0.25966 0.36531 0.35370 1.15911 0.83113 0.80949 0.72230 0.96723 0.97227 1.15535 0.15255 0.07428 0.33502 1.17427 0.81409 0.72540 0.70890 0.81127 0.88361 0.95493 0.08700 0.13786 0.20572 1.17427 0.81390 0.74257 0.38673 0.88459 0.89399 0.83708 -0.05348 -0.03984 0.19611 1.17434 0.81375 0.74872 0.51085 0.88852 0.91326 0.80481 -0.10335 -0.08680 0.12830 1.17443 0.81385 0.76727 0.37002 0.80418 0.89747 0.83619 0.01036 0.04686 0.12576 1.17443 0.81411 0.74998 0.66124 0.91054 0.81928 0.84174 0.20862 0.11672 0.14034 1.17434 0.81383 0.75391 0.44352 0.89289 0.91284 0.80663 -0.18523 -0.13003 0.08692 1.17441 0.81408 0.76616 0.31538 0.81986 0.94127 0.80475 0.00978 -0.16236 0.05990 1.17434 0.81405 0.74919 0.55754 0.88466 0.93892 0.80442 0.08584 0.17308 0.20616 1.17438 0.81401 0.75254 0.55820 0.90863 0.90972 0.79554 0.21299 0.08271 0.23567 1.17435 0.81400 0.74905 0.55921 0.90974 0.90674 0.80540 0.13978 0.07730 0.24580 1.17439 0.81400 0.75320 0.55507 0.89498 0.92446 0.79143 0.14371 0.14689 0.23766 1.17434 0.81409 0.74986 0.53491 0.87100 0.91484 0.84147 0.15108 0.11250 0.20957 1.17434 0.81409 0.75004 0.54528 0.88148 0.92972 0.81813 0.07435 0.18292 0.17826 1.17441 0.81410 0.75374 0.53843 0.88774 0.93229 0.78327 0.02289 0.16098 0.19230 1.17440 0.81416 0.75303 0.53155 0.90121 0.91603 0.79237 0.14020 0.02083 0.20302 1.17440 0.81408 0.75555 0.52248 0.86773 0.93539 0.80953 0.03954 0.12932 0.12224 1.17439 0.81406 0.75485 0.53365 0.87233 0.91829 0.82228 0.06645 0.04080 0.18115 1.17450 0.81405 0.74527 0.66676 0.77735 0.93567 0.81819 0.07367 0.05102 0.17985 0.51181 0.24391 0.51248 0.24551 0.51589 0.23361 0.51413 0.23254 0.51132 0.23542 0.51530 0.24287 0.51983 0.24394 0.51605 0.24265 0.51514 0.24682 0.51462 0.21853 0.51623 0.25705 0.51591 0.25449 0.51271 0.24000 0.51255 0.23990 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 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.002494 -0.246242 -0.178733 -0.503050 0.164100 0.207601 0.153620 -0.436989 0.430382 0.456766 -0.388214 -0.444384 -0.381372 -0.435771 -0.373656 -0.348611 -0.260133 -0.246790 -0.170258 -0.178255 -0.236327 0.244285 0.242018 0.250495 0.253324 0.253253 0.241835 0.236230 0.241301 0.238044 0.266851 0.226727 0.229599 0.247293 0.247553 0.00000 1.01230208e+00 -2.36775753e-01 7.70260497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5730 -0.6018 1.9578 3.2887 -140.1884 -120.2421 -133.6172 -3.5216 -9.3334 -3.3703 -8.8392 11.1071 -2.2680 -3.5216 -9.3334 -3.3703 345.0004 -4.1592 98.1024 62.3959 16.4571 10.6937 70.3448 18.0927 26.9235 -1.8855 -10477.3665 -1611.5296 -1032.8015 -60.0513 -818.9442 13.4948 -147.3105 -575.7310 -99.2411 -1791.6141 -1934.2401 -454.3607 -73.0394 -202.4815 12.6859 0 -836.5681301 7.432E-9 3.858E-5 -6.5716939,8.2578726,-1.6861787,-2.618203,-6.939183,-2.5057339 C01 [X(C18H14Br1N1O1)] 1.0123021 -0.2367758 0.7702605 @ -0.000025017 -0.000010264 -0.000018263 -0.000130947 0.000063717 0.000069841 0.000032029 -0.000069534 0.000003030 -0.000025541 0.000001941 -0.000007967 0.000016976 -0.000014102 -0.000006297 -0.000056964 -0.000031044 0.000034014 0.000151793 -0.000094954 -0.000062850 0.000052980 0.000070789 -0.000038644 0.000075292 0.000040734 -0.000047033 -0.000098368 0.000018950 -0.000000041 -0.000079043 0.000025683 0.000034182 0.000023699 -0.000053371 0.000007132 -0.000014877 0.000051908 -0.000005897 -0.000038563 0.000018447 0.000013988 -0.000006683 -0.000001468 -0.000009570 0.000040550 -0.000014056 -0.000011518 0.000058407 -0.000001883 -0.000024762 -0.000028547 -0.000046258 0.000023088 0.000000856 -0.000040592 -0.000019192 -0.000045832 -0.000013929 -0.000044683 0.000087051 0.000048893 0.000070284 0.000009539 -0.000011797 -0.000004969 -0.000002910 0.000017402 0.000008548 0.000007775 0.000018790 0.000017608 -0.000002273 0.000009152 0.000012066 0.000016926 -0.000008535 -0.000011748 -0.000011323 0.000009171 -0.000004711 0.000006794 -0.000008376 -0.000000226 0.000002828 -0.000010330 -0.000000082 0.000017668 0.000014357 0.000006781 -0.000006197 -0.000003748 -0.000000823 -0.000017088 0.000003783 0.000011094 0.000002332 0.000016079 -0.000003391 -0.000009825 0.000014345 -0.000000185 -0.000003494 -0.000009899 0.000011197 326.10269999999974 AuxInfo=1/0/N:18,17,14,13,12,19,20,15,16,11,4,8,9,21,10,6,5,7,1,3,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s5;s2s3;s6;s3;s7;s9s11;s6;s9;s10;s10;s13;s14s17;s15;s16;s1s19s20;s4;s4;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241246 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.10269999999974 0 1 AuxInfo=1/0/N:18,17,14,13,12,19,20,15,16,11,4,8,9,21,10,6,5,7,1,3,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s5;s2s3;s6;s3;s7;s9s11;s6;s9;s10;s10;s13;s14s17;s15;s16;s1s19s20;s4;s4;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6661.inp" -scrdir="/scratch/" chk=000241246-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 000241246 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000067 0.085727 0.029057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.726504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.2877504098 239 555 239 72 72 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 0 326.10269999999974 AuxInfo=1/0/N:18,17,14,13,12,19,20,15,16,11,4,8,9,21,10,6,5,7,1,3,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s5;s2s3;s6;s3;s7;s9s11;s6;s9;s10;s10;s13;s14s17;s15;s16;s1s19s20;s4;s4;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.596931 0.000000 6.224001 2.443708 0.000000 7.113804 2.969618 1.485499 0.000000 8.015587 2.478317 2.483535 1.532673 0.000000 8.994082 3.771671 3.828503 2.581666 1.442062 0.000000 8.150571 1.411684 2.791755 2.558553 1.407886 2.451585 0.000000 7.079614 1.505351 1.434893 2.421273 2.746668 4.173580 2.403653 0.000000 9.955393 4.244785 4.970722 3.908656 2.501205 1.450069 2.837027 5.041517 0.000000 4.801079 3.290515 1.423831 2.531057 3.530711 4.770461 3.764239 2.490516 5.878934 0.000000 9.176619 2.399925 4.210778 3.884184 2.479911 2.854004 1.430749 3.702563 2.456583 5.078074 0.000000 10.005839 3.684714 5.095462 4.394600 2.864029 2.488294 2.440737 4.825918 1.435976 5.976012 1.389302 0.000000 9.289883 4.994622 4.443373 2.986109 2.520207 1.436695 3.784062 5.088800 2.475442 5.287987 4.289771 3.787092 0.000000 11.033152 5.676168 6.267961 5.070748 3.805658 2.490053 4.268680 6.433282 1.431759 7.135665 3.768350 2.499966 2.832418 0.000000 4.250283 4.622017 2.464562 3.051089 4.289422 5.284800 4.859377 3.770931 6.521440 1.423372 6.162421 6.867701 5.446043 7.623205 0.000000 4.253197 3.399267 2.486589 3.736587 4.389162 5.676464 4.194995 2.929294 6.568805 1.423723 5.320976 6.384901 6.400628 7.883850 2.445462 0.000000 10.421520 6.225585 5.837466 4.383792 3.796574 2.468723 4.919836 6.443265 2.842625 6.637464 5.123523 4.278533 1.398267 2.443834 6.714139 7.719891 0.000000 11.250049 6.519597 6.633495 5.267304 4.309231 2.867348 5.122381 7.029112 2.462396 7.463735 4.918922 3.778372 2.455633 1.397279 7.713395 8.388590 1.428986 0.000000 2.930043 5.693455 3.760494 4.421490 5.554252 6.497414 6.017991 4.941645 7.660461 2.466075 7.236769 7.955440 6.632736 8.722261 1.409655 2.827333 7.823684 8.801236 0.000000 2.930786 4.756031 3.774167 4.924031 5.639059 6.830040 5.501668 4.330012 7.712453 2.464709 6.543312 7.553283 7.447200 8.964085 2.823346 1.410976 8.714405 9.412018 2.450987 0.000000 1.965843 5.738837 4.258327 5.189513 6.120601 7.176286 6.280613 5.154162 8.190403 2.835240 7.395578 8.255112 7.538298 9.334490 2.434277 2.436660 8.751155 9.589041 1.409974 1.408732 0.000000 6.637744 3.805073 2.111262 1.103536 2.162730 2.808992 3.300343 3.335106 4.174365 2.574883 4.507516 4.843253 2.850909 5.172382 2.611936 3.851059 4.169837 5.179870 3.880560 4.810222 4.811923 0.000000 7.842328 3.656996 2.142949 1.110488 2.190815 2.945597 3.265538 2.877102 4.315441 3.287935 4.534194 4.940451 3.033879 5.350089 3.630679 4.570249 4.372159 5.381654 5.033536 5.750376 5.930728 1.780508 0.000000 6.768742 2.082889 2.113660 3.394857 3.808738 5.244272 3.303293 1.097495 6.056141 2.666266 4.470928 5.707002 6.164607 7.466366 3.994260 2.662990 7.525935 8.104281 4.964261 3.963694 4.939372 4.196975 3.826523 0.000000 8.038086 2.104029 2.083360 2.607839 2.883117 4.170844 2.696639 1.106961 5.043304 3.364615 3.909775 4.914226 5.004255 6.373876 4.476537 3.981839 6.317316 6.917019 5.744362 5.363650 6.100891 3.668494 2.644045 1.814483 0.000000 9.441364 2.564969 4.778622 4.728196 3.448446 3.947137 2.171416 4.027140 3.462400 5.551327 1.094074 2.177753 5.383329 4.673631 6.757170 5.536829 6.198409 5.907134 7.748232 6.717448 7.724246 5.397875 5.396425 4.577310 4.290552 0.000000 10.867631 4.558200 6.154789 5.490235 3.960028 3.478339 3.438813 5.803057 2.188785 6.995180 2.159211 1.096024 4.661199 2.725124 7.904601 7.301722 4.910779 4.117497 8.943941 8.427213 9.174816 5.913112 6.021890 6.621673 5.881040 2.521696 0.000000 8.789137 5.166951 4.086385 2.619088 2.764338 2.198383 4.160133 4.945779 3.474462 4.861018 4.952063 4.680154 1.095431 3.927616 4.812564 6.114621 2.154163 3.441643 6.010047 7.104834 7.050601 2.310348 2.470265 5.979169 4.852369 6.023833 5.629247 0.000000 11.816628 6.265375 7.147851 6.039757 4.679264 3.476841 4.896468 7.183929 2.181221 8.001929 4.100776 2.716778 3.929123 1.096733 8.565519 8.634748 3.443615 2.168947 9.629472 9.704736 10.152264 6.183510 6.357443 8.174474 7.134015 4.827506 2.480666 5.024348 0.000000 5.091247 5.039097 2.698035 2.823918 4.218011 5.036012 5.064117 4.104998 6.385322 2.188496 6.390230 6.940304 4.932452 7.376151 1.095105 3.443697 6.155384 7.288068 2.162118 3.917714 3.420243 2.227726 3.144026 4.513248 4.585850 7.114442 8.006522 4.141108 8.385133 0.000000 5.091526 2.789534 2.739897 4.017712 4.359598 5.699285 3.820543 2.627891 6.414454 2.190760 4.804809 6.003208 6.628826 7.789586 3.443842 1.094082 7.938532 8.458920 3.919948 2.161914 3.420101 4.359625 4.860402 2.192673 3.711192 4.833164 6.847358 6.489465 8.446790 4.360789 0.000000 10.804713 7.150436 6.487491 5.011713 4.681500 3.459785 5.898251 7.219196 3.938360 7.220249 6.195072 5.374285 2.163987 3.432026 7.105501 8.388149 1.095760 2.187767 8.162471 9.312689 9.202942 4.664332 4.866911 8.291269 7.062388 7.276363 5.988688 2.475438 4.344432 6.418510 8.710308 0.000000 12.176544 7.595063 7.715071 6.332352 5.404406 3.962476 6.191924 8.122121 3.456968 8.520130 5.893716 4.666185 3.442339 2.168791 8.707323 9.447901 2.190679 1.095194 9.755825 10.436315 10.567725 6.192814 6.402857 9.198240 7.988315 6.834267 4.821205 4.335991 2.506913 8.243834 9.530464 2.514114 0.000000 3.034773 6.691300 4.636549 5.098365 6.294798 7.098151 6.907584 5.900929 8.306865 3.454509 8.123104 8.735948 7.032923 9.261967 2.173912 3.921160 8.132688 9.193650 1.093839 3.443186 2.180474 4.408616 5.597223 5.975246 6.625247 8.701104 9.728227 6.318256 10.202133 2.484823 5.013731 8.335784 10.088965 0.000000 3.035022 5.230003 4.657236 5.855288 6.419010 7.620989 6.087553 4.979117 8.377941 3.453269 6.990322 8.063629 8.344680 9.647596 3.917209 2.174075 9.593682 10.196125 3.442786 1.093954 2.178485 5.804905 6.711336 4.464039 6.037465 7.006579 8.856408 8.078787 10.311259 5.011657 2.483249 10.242437 11.216840 4.348375 0.000000 C18H14BrNO 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 0 326.10269999999974 AuxInfo=1/0/N:18,17,14,13,12,19,20,15,16,11,4,8,9,21,10,6,5,7,1,3,2/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35BrONCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;s5;s2s5;s2s3;s6;s3;s7;s9s11;s6;s9;s10;s10;s13;s14s17;s15;s16;s1s19s20;s4;s4;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533480 0.0937649 0.0876728 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= 11781 NPrTT= 60153 LenC2= 10484 LenP2D= 33950. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 3.24D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.327413032119 -836.402063658784 -0.074650626665 -836.530903102561 -0.128839443777 -836.281107676546 0.249795426014 -836.539672867066 -0.258565190519 -836.567868719987 -0.028195852921 -836.568037381668 -0.000168661682 -836.568057390249 -0.000020008581 -836.568058815939 -0.000001425690 -836.568059501160 -0.000000685221 -836.568059553796 -0.000000052637 -836.568059555096 -0.000000001300 -836.568059555505 -0.000000000409 -836.568059555521 -0.000000000016 -836.568059555535 -0.000000000014 -836.568059556 15 8.234851214477e+02 -4.903917831529e+03 1.761576900116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418390663. IVT= 193243 IEndB= 193243 NGot= 939524096 MDV= 528045314 LenX= 528045314 LenY= 527987752 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523503 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418208052. 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= 28680 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. 107 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.92D+02 1.05D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.33D+02 1.80D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.09D+00 1.37D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.19D-04 3.58D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.53D-07 4.69D-05. 14 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.75D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.123 -20.607 220.271 -3.289 -26.601 144.859 507.220 -56.477 498.514 -6.516 -93.296 286.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3361.500S 2018-01-19T13:06:20.000+01:00 -18.79492 -14.03581 -9.99227 -9.97008 -9.96157 -9.95803 -9.95503 -9.92572 -9.92344 -9.92336 -9.92257 -9.92007 -9.91869 -9.91699 -9.91392 -9.91260 -9.91200 -9.91109 -9.91096 -9.90936 -0.97785 -0.88073 -0.80204 -0.79636 -0.75315 -0.74690 -0.72224 -0.69447 -0.68617 -0.67864 -0.66805 -0.63606 -0.61351 -0.56954 -0.56631 -0.56211 -0.54140 -0.52173 -0.50388 -0.48166 -0.46791 -0.45783 -0.44616 -0.43052 -0.42301 -0.41781 -0.40743 -0.40329 -0.39670 -0.39465 -0.38919 -0.38203 -0.37824 -0.36684 -0.35451 -0.34717 -0.34086 -0.33200 -0.32601 -0.32154 -0.31752 -0.30290 -0.30078 -0.28507 -0.27057 -0.25267 -0.25177 -0.24026 -0.23856 -0.21372 -0.19111 -0.18575 -0.07474 -0.05222 -0.04402 -0.04309 -0.04173 -0.01285 0.03843 0.04527 0.05021 0.05409 0.05878 0.07144 0.07659 0.08910 0.09125 0.09851 0.10706 0.11194 0.11798 0.12570 0.12767 0.13098 0.13683 0.14980 0.15124 0.15909 0.16665 0.16973 0.17004 0.17880 0.18459 0.19153 0.20309 0.20977 0.21433 0.22895 0.23347 0.24175 0.24826 0.26059 0.26271 0.27091 0.27639 0.28379 0.28767 0.29575 0.30137 0.30812 0.31002 0.32047 0.33023 0.33376 0.33893 0.34180 0.34522 0.34609 0.34919 0.35727 0.35899 0.36531 0.36855 0.37447 0.37493 0.38373 0.38638 0.38907 0.39536 0.39848 0.40283 0.40760 0.40835 0.41656 0.41974 0.42135 0.42888 0.43493 0.43784 0.44149 0.44476 0.45339 0.46388 0.47498 0.48515 0.49808 0.50521 0.50863 0.52805 0.54040 0.56476 0.57083 0.57499 0.58137 0.59976 0.60737 0.62227 0.62836 0.63495 0.64348 0.66362 0.68073 0.69414 0.70378 0.72059 0.73532 0.74785 0.75841 0.78911 0.80805 0.82324 0.85535 0.86960 0.89271 0.90250 0.91571 0.92851 0.93303 0.94676 0.96760 0.97269 0.97899 0.98682 0.99038 1.00464 1.01227 1.02677 1.03790 1.07198 1.12214 1.12629 1.14247 1.14893 1.17173 1.18223 1.20848 1.22293 1.24379 1.25876 1.27455 1.31386 1.33107 1.39779 1.43345 1.44949 1.47708 1.54048 1.82584 7.47333 22.27017 22.29474 22.46873 22.50653 22.52888 22.55938 22.56749 22.57366 22.60407 22.61384 22.62944 22.67089 22.68855 22.69221 22.74026 22.76208 22.76376 22.80147 31.54492 41.57333 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 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.002519 -0.246279 -0.178762 -0.503027 0.164282 0.207510 0.153571 -0.437063 0.430523 0.456998 -0.388226 -0.444434 -0.381434 -0.435841 -0.373546 -0.348758 -0.260129 -0.246762 -0.170293 -0.178366 -0.236314 0.244281 0.241992 0.250501 0.253334 0.253248 0.241846 0.236258 0.241327 0.238017 0.266859 0.226731 0.229581 0.247318 0.247573 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 Br O N C C C C C C C C C C C C C C C C C C -0.002519 -0.246279 -0.178762 -0.016754 0.164282 0.207510 0.153571 0.066773 0.430523 0.456998 -0.134978 -0.202588 -0.145176 -0.194513 -0.135529 -0.081899 -0.033398 -0.017182 0.077025 0.069207 -0.236314 0.00000 1.11989784e+00 -7.12435879e-02 6.44890396e-01 3.16123430e+02 -2.06071584e+01 2.20270638e+02 -3.28910547e+00 -2.66012133e+01 1.44859072e+02 -8.9255 -4.4465 -2.4329 -0.0004 -0.0003 0.0005 11.1895 40.2612 53.3870 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 11.0067 40.1048 53.3833 72.8775 113.3707 138.4457 179.6750 180.5324 213.1641 235.3637 249.4442 313.0521 325.3608 377.3095 383.1904 408.3575 410.8924 416.0910 432.5362 483.8019 506.9796 519.7940 528.1936 537.9620 565.9808 582.4038 623.5326 658.3072 661.3947 675.1657 702.9151 722.4145 756.0110 777.0316 783.7034 811.4500 822.2440 825.4686 834.2263 850.7856 874.4796 923.5302 938.4388 951.2528 952.4246 970.0806 979.9883 984.6984 989.1095 992.6092 1032.9182 1048.5275 1064.9144 1091.7584 1118.0085 1148.7702 1160.8547 1177.7514 1194.6828 1195.7203 1218.5275 1224.3399 1234.7436 1240.5278 1272.2341 1300.5697 1312.7161 1358.9261 1364.1965 1369.4209 1389.2551 1405.4009 1407.2558 1425.5026 1434.9076 1451.9250 1471.0082 1477.1213 1484.3229 1520.1276 1571.5802 1585.4877 1601.3445 1604.7224 1631.0864 2947.6048 3002.2497 3052.6710 3121.5857 3129.1442 3132.8365 3138.9370 3142.1795 3145.8267 3151.0951 3163.2656 3168.4412 3169.0533 3172.6018 7.2858 6.0865 3.8815 6.2648 5.3925 6.5431 5.5514 4.2247 3.7000 6.9481 4.6244 4.9103 4.4186 6.2813 3.4448 3.2636 3.5108 3.9044 3.8342 3.8050 5.0168 2.9750 3.3450 3.3642 5.3361 6.6696 7.0068 4.1496 4.9423 5.8763 3.4289 5.7993 1.3073 4.1286 3.5371 1.2616 1.7587 1.4157 5.0944 4.9581 1.6364 4.3866 1.3659 1.3470 1.3699 1.4738 1.9250 4.9434 1.3540 2.9892 2.2414 3.0874 2.7092 2.0523 1.5079 1.3498 1.5871 1.1418 1.1567 2.3891 1.4863 1.5317 1.7799 1.9558 1.7106 1.2957 1.5231 2.9247 3.6306 1.4100 1.9929 3.3313 3.6191 3.6092 3.7713 1.7925 1.3372 1.1613 2.4079 3.7217 7.5527 7.8260 6.1184 6.0748 6.6776 1.0694 1.0686 1.0917 1.0860 1.0880 1.0888 1.0991 1.0886 1.0945 1.0883 1.1004 1.0959 1.0962 1.0971 0.0005 0.0058 0.0065 0.0196 0.0408 0.0739 0.1056 0.0811 0.0991 0.2268 0.1695 0.2835 0.2756 0.5269 0.2980 0.3206 0.3492 0.3983 0.4226 0.5247 0.7597 0.4736 0.5498 0.5736 1.0071 1.3329 1.6050 1.0595 1.2738 1.5783 0.9982 1.7832 0.4402 1.4687 1.2800 0.4895 0.7005 0.5684 2.0889 2.1145 0.7373 2.2044 0.7087 0.7181 0.7322 0.8172 1.0892 2.8241 0.7805 1.7352 1.4090 1.9999 1.8102 1.4413 1.1105 1.0495 1.2601 0.9331 0.9727 2.0125 1.3002 1.3528 1.5988 1.7733 1.6313 1.2913 1.5464 3.1822 3.9810 1.5580 2.2662 3.8767 4.2228 4.3211 4.5749 2.2264 1.7048 1.4929 3.1258 5.0670 10.9907 11.5908 9.2439 9.2168 10.4671 5.4741 5.6747 5.9937 6.2348 6.2766 6.2959 6.3805 6.3323 6.3816 6.3668 6.4877 6.4821 6.4862 6.5060 0.0794 0.2067 0.8567 0.0697 0.8513 1.1816 0.9155 0.7388 6.5370 0.5013 2.9268 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