Gaussian 09 GINC-KIMIK2026 CBGUSER 000297621 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 130.0804 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5787.inp" -scrdir="/scratch/" chk=000297621.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 000297621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 19 10 4 6 7 5 11 12 10 13 14 8 15 9 16 9 17 18 1.3761 0.9959 1.2077 1.4676 1.4023 1.4023 1.539 1.1166 1.1167 1.4957 1.1152 1.1151 1.394 1.0721 1.394 1.0721 1.426 1.0711 1.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 6 3 3 3 5 5 11 4 4 4 10 10 13 3 3 8 3 3 9 6 6 9 7 7 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 6 7 7 5 11 12 11 12 12 10 13 14 13 14 14 8 15 15 9 16 16 9 17 17 8 18 18 2 5 5 112.7548 125.3507 125.3509 109.1409 110.5621 109.9375 109.94 110.1511 110.1486 106.0041 110.99 110.9243 110.9296 110.0241 110.0414 103.7057 107.4711 122.8301 129.6914 107.4711 122.8302 129.6912 107.9519 126.403 125.6446 107.9518 126.4031 125.6446 120.0405 109.6163 130.3432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 3 3 15 15 3 3 16 16 6 6 17 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 2 5 5 11 12 5 11 12 8 15 8 15 9 16 9 16 10 13 14 10 13 14 10 13 14 1 2 1 2 1 2 9 17 9 17 8 18 8 18 7 18 7 18 0.0081 -179.986 87.4914 -150.6742 -34.3414 -87.4444 34.39 150.7227 -176.7751 4.1319 -1.1458 179.7612 176.7744 -4.1305 1.1451 -179.7598 -179.8941 -57.2553 57.4414 58.3974 -178.9639 -64.2672 -58.1841 64.4547 179.1513 -179.7937 0.2131 57.048 -122.9453 -56.6166 123.3901 0.6989 -179.0411 179.7085 -0.0316 -0.697 179.0418 -179.709 0.0299 -0.0012 -179.7425 179.7413 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2905 LenP2D= 10458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00786 0.00822 0.01109 0.01303 0.01845 0.01905 0.01951 0.01982 0.02008 0.02040 0.04107 0.04169 0.04580 0.05081 0.05408 0.09315 0.09425 0.12768 0.12821 0.14227 0.15979 0.15995 0.15998 0.16125 0.21770 0.22000 0.22215 0.22740 0.24355 0.24865 0.26028 0.29610 0.31883 0.31908 0.32062 0.32152 0.32422 0.36689 0.36930 0.36965 0.37097 0.37123 0.38521 0.40758 0.43704 0.45677 0.47270 0.47721 0.48544 0.87639 RFO step: Lambda=-5.43719908D-07. 1 2 3 0.00170119 0.00000258 0.00000000 0.00000193 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64924 1.88235 2.36423 2.77535 2.64406 2.64401 2.92123 2.08538 2.08528 2.86228 2.08996 2.08991 2.64757 2.05798 2.64744 2.05800 2.72242 2.05790 2.05791 1.90821 2.18978 2.18931 1.90096 1.95005 1.90576 1.90572 1.91839 1.91864 1.86316 1.95311 1.93425 1.93418 1.89594 1.89594 1.84676 1.88797 2.11295 2.28213 1.88802 2.11309 2.28194 1.87388 2.19486 2.21438 1.87391 2.19490 2.21430 2.13255 1.93814 2.21250 -0.00105 -3.14146 1.53026 -2.62706 -0.59590 -1.51690 0.60897 2.64013 -3.06882 0.08894 -0.00853 -3.13396 3.06874 -0.08901 0.00843 3.13386 -3.14134 -1.02217 1.02272 1.02327 -3.14074 -1.09585 -1.02265 1.09653 3.14141 -3.13665 0.00620 1.00542 -2.13492 -0.99561 2.14723 0.00530 -3.12401 3.12861 -0.00070 -0.00503 3.12379 -3.12836 0.00046 -0.00017 -3.12880 3.12897 0.00033 -0.00035 -0.00002 0.00009 -0.00008 0.00006 0.00006 0.00007 0.00001 0.00001 -0.00014 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 0.00009 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00006 -0.00003 -0.00008 0.00007 0.00001 -0.00008 0.00008 0.00000 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00006 -0.00009 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00007 0.00000 -0.00002 0.00003 -0.00007 -0.00005 -0.00010 0.00008 0.00010 0.00006 -0.00016 -0.00002 -0.00029 -0.00016 0.00016 0.00002 0.00029 0.00016 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00007 0.00002 0.00008 -0.00003 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00005 0.00018 0.00011 0.00003 -0.00004 -0.00018 -0.00011 -0.00002 0.00004 0.00000 -0.00007 0.00006 0.00000 -0.00083 -0.00002 0.00014 -0.00017 0.00018 0.00018 0.00030 0.00006 0.00004 -0.00051 0.00002 0.00003 -0.00007 -0.00009 -0.00007 -0.00008 -0.00023 -0.00009 -0.00009 0.00046 -0.00015 -0.00018 0.00024 0.00017 -0.00001 -0.00016 0.00005 0.00001 -0.00005 0.00007 -0.00035 -0.00031 0.00040 0.00074 -0.00056 -0.00030 0.00033 -0.00004 -0.00031 0.00036 -0.00006 0.00018 -0.00019 0.00001 0.00019 -0.00019 0.00001 0.00006 0.00032 -0.00038 0.00237 -0.00246 0.00117 0.00133 0.00117 0.00256 0.00272 0.00256 0.00100 0.00133 -0.00021 0.00012 -0.00092 -0.00139 0.00029 -0.00019 0.00044 0.00076 -0.00034 0.00032 0.00064 -0.00046 0.00035 0.00067 -0.00043 0.00315 -0.00196 0.00326 -0.00185 0.00332 -0.00179 0.00005 0.00016 -0.00032 -0.00021 -0.00026 -0.00024 0.00028 0.00030 0.00013 0.00011 0.00001 0.00000 -0.00084 -0.00004 0.00008 -0.00016 0.00019 0.00019 0.00033 0.00007 0.00005 -0.00054 0.00003 0.00003 -0.00006 -0.00010 -0.00006 -0.00010 -0.00026 -0.00009 -0.00009 0.00051 -0.00014 -0.00018 0.00022 0.00020 -0.00001 -0.00016 0.00005 0.00001 -0.00009 0.00011 -0.00036 -0.00032 0.00043 0.00077 -0.00063 -0.00029 0.00035 -0.00007 -0.00030 0.00038 -0.00009 0.00018 -0.00016 -0.00002 0.00019 -0.00017 -0.00002 0.00013 0.00025 -0.00038 0.00236 -0.00243 0.00110 0.00128 0.00107 0.00264 0.00282 0.00261 0.00084 0.00130 -0.00051 -0.00004 -0.00076 -0.00137 0.00058 -0.00003 0.00045 0.00081 -0.00039 0.00030 0.00067 -0.00054 0.00038 0.00074 -0.00046 0.00312 -0.00194 0.00321 -0.00185 0.00332 -0.00174 0.00023 0.00028 -0.00029 -0.00024 -0.00043 -0.00035 0.00026 0.00034 0.00012 0.00004 0.00008 0.00000 2.64840 1.88231 2.36432 2.77519 2.64424 2.64420 2.92156 2.08546 2.08533 2.86174 2.08999 2.08994 2.64750 2.05788 2.64738 2.05791 2.72217 2.05781 2.05782 1.90872 2.18964 2.18914 1.90118 1.95025 1.90575 1.90556 1.91844 1.91865 1.86307 1.95322 1.93388 1.93387 1.89637 1.89670 1.84614 1.88767 2.11330 2.28206 1.88772 2.11347 2.28184 1.87406 2.19469 2.21436 1.87410 2.19473 2.21428 2.13268 1.93839 2.21212 0.00130 3.13929 1.53136 -2.62578 -0.59483 -1.51425 0.61179 2.64275 -3.06798 0.09024 -0.00904 -3.13400 3.06798 -0.09038 0.00901 3.13383 -3.14090 -1.02135 1.02233 1.02357 -3.14007 -1.09639 -1.02227 1.09727 3.14096 -3.13353 0.00426 1.00863 -2.13677 -0.99229 2.14549 0.00553 -3.12373 3.12832 -0.00095 -0.00546 3.12344 -3.12810 0.00080 -0.00004 -3.12876 3.12904 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000053 0.007940 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.972942e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 19 10 4 6 7 5 11 12 10 13 14 8 15 9 16 9 17 18 1.4019 0.9961 1.2511 1.4687 1.3992 1.3992 1.5459 1.1035 1.1035 1.5147 1.106 1.1059 1.401 1.089 1.401 1.089 1.4406 1.089 1.089 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 4 4 6 3 3 3 5 5 11 4 4 4 10 10 13 3 3 8 3 3 9 6 6 9 7 7 8 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 6 7 7 5 11 12 11 12 12 10 13 14 13 14 14 8 15 15 9 16 16 9 17 17 8 18 18 2 5 5 109.3325 125.4652 125.4385 108.9171 111.7299 109.192 109.1898 109.9156 109.9301 106.7512 111.905 110.8242 110.8206 108.6296 108.6292 105.8118 108.1724 121.063 130.7565 108.1754 121.0713 130.7453 107.3655 125.756 126.8744 107.3672 125.7584 126.8699 122.186 111.0472 126.7668 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 19 19 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 11 11 11 12 12 12 4 4 13 13 14 14 3 3 15 15 3 3 16 16 6 6 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 2 5 5 11 12 5 11 12 8 15 8 15 9 16 9 16 10 13 14 10 13 14 10 13 14 1 2 1 2 1 2 9 17 9 17 8 18 8 18 7 18 7 -0.0603 180.0075 87.6773 -150.5196 -34.1425 -86.9117 34.8914 151.2685 -175.8305 5.0958 -0.489 -179.5627 175.826 -5.0997 0.4829 179.5572 -179.9858 -58.5658 58.5973 58.6291 -179.951 -62.7878 -58.5934 62.8265 179.9897 -179.7167 0.355 57.6063 -122.3221 -57.0444 123.0273 0.3038 -178.9927 179.2562 -0.0402 -0.2882 178.9799 -179.2416 0.0265 -0.0096 -179.2672 179.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.239670 0.000000 4.818938 4.325968 0.000000 3.709999 2.875505 1.467625 0.000000 2.347872 2.456489 2.471611 1.538958 0.000000 5.598004 5.251091 1.402332 2.549902 3.345112 0.000000 5.596670 5.254464 1.402332 2.549905 3.344711 2.285321 0.000000 6.680345 6.481636 2.254635 3.675295 4.412064 1.393951 2.280802 0.000000 6.679640 6.483340 2.254636 3.675296 4.411869 2.280803 1.393951 1.426041 0.000000 1.376073 1.207724 3.792742 2.500881 1.495663 4.678222 4.679196 5.841780 5.842262 0.000000 4.019854 2.823750 2.125652 1.116621 2.190713 3.402626 2.739131 4.346081 4.042971 2.750139 0.000000 4.020768 2.818667 2.125708 1.116652 2.190704 2.738973 3.402827 4.042921 4.346198 2.748426 1.783620 0.000000 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0.71022 -0.78621 0.24449 -0.27466 -0.91081 0.00997 0.00398 0.01750 -0.02216 -0.01366 -0.00570 -0.00826 -0.00190 -0.00766 -0.00634 0.00052 -0.00003 0.00001 -0.00003 -0.00104 -0.00030 -0.00102 -0.00048 -0.00034 0.00122 0.00144 -0.00041 0.00142 -0.00173 0.00322 0.00370 0.00144 -0.01222 -0.00110 -0.00184 -0.02265 -0.00113 0.01770 -0.03493 0.01532 0.00118 0.02728 0.00315 0.01801 -0.09847 -0.01910 -0.11888 -0.08415 -0.03580 -0.07375 -0.00643 -0.00107 0.00057 -0.00066 -0.01035 0.00077 0.00192 -0.00563 -0.14074 0.24192 0.43573 0.02866 -0.07955 -0.02587 0.04500 0.18065 -0.31834 -0.40481 0.21315 -0.30970 0.79561 0.31030 -0.04294 -0.46129 0.34452 0.20743 -0.17871 0.09694 0.08250 0.72660 0.57733 0.31721 -2.40856 -0.87368 -1.43941 -0.87125 -0.00674 1.30152 0.84640 -0.81768 0.70979 -0.68385 -0.98091 0.49074 -0.58353 -1.37973 2.08472 1.07751 1.25346 -0.11336 1.60309 -0.13238 0.08912 -0.05687 -0.19638 -0.38306 0.12636 -0.30522 -0.09116 0.44986 -0.12581 0.63015 0.98940 -0.14334 -0.43964 1.41356 -0.14554 1.04464 -2.41490 2.27838 -0.90724 1.19383 2.86874 0.04877 -0.02967 -0.03059 0.07993 0.03300 0.04478 0.01867 -0.00217 0.03191 0.06351 0.00163 0.00147 0.00032 -0.00004 -0.00002 0.00032 0.00004 0.00012 0.00000 0.00000 0.00001 0.00000 0.07321 0.10172 -0.00122 -0.03332 -0.06670 0.00000 0.11659 0.17594 0.00000 0.00088 -0.02301 -0.07040 0.00527 -0.05317 0.00054 -0.07100 -0.00012 -0.01532 0.12855 0.00785 0.02112 -0.05902 -0.00031 -0.00003 -0.00610 -0.01848 0.00001 -0.00005 0.03640 0.19841 -0.00007 0.02787 0.03419 0.00539 0.00024 0.00600 0.00017 0.00004 -0.00488 0.05840 -0.05776 0.00044 -0.05761 -0.04239 -0.00045 -0.03297 0.00000 0.00761 -0.00012 -0.01482 -0.05417 -0.00005 -0.00015 -0.00766 -0.07143 0.00097 -0.05316 -0.00019 0.00584 -0.02721 -0.01754 -0.00015 -0.00033 -0.10783 -0.08762 -0.09559 0.00069 0.09938 0.11485 0.00852 0.10251 -0.00077 -0.34499 -0.00077 0.10842 0.41143 -0.00073 0.42493 0.00085 -0.12166 0.11065 0.00141 0.43716 0.56821 -0.00219 -0.36298 0.02435 -0.84343 0.10334 -0.00421 0.09934 0.00200 -0.12143 0.08071 0.07809 0.00031 -0.43789 -0.42230 -0.01087 -0.00917 -0.00001 0.00119 0.00111 0.00012 0.00000 0.00131 -0.02334 0.01416 0.00037 -0.00009 0.00015 -0.00058 0.00032 0.00165 0.00020 0.00046 0.00030 0.00000 0.01004 -0.00429 -0.00307 -0.01523 -0.03044 0.00000 0.04925 0.08880 0.00002 0.00125 -0.01345 -0.05352 0.00405 -0.02301 0.00038 -0.04934 -0.00007 -0.00671 0.09034 0.00558 0.01946 -0.05481 -0.00039 0.00002 0.01975 -0.03380 0.00003 -0.00006 0.17006 1.35593 -0.00058 0.10147 0.28481 -0.11574 0.00159 0.19198 -0.00064 0.00443 0.19614 0.40776 -0.77423 0.00518 -0.24311 -0.38646 -0.00062 0.01591 0.00160 0.22238 -0.00226 0.01873 -0.33574 -0.00146 -0.00067 -0.07473 -0.01739 0.00623 -0.63143 -0.01021 0.44395 -0.06789 -0.01821 -0.00057 -0.00045 -0.30549 -0.30554 0.06413 0.00016 -0.07202 -0.09545 -0.00558 -0.06700 -0.00018 -0.04729 0.00196 -0.35688 -0.87569 0.00129 -1.54252 -0.00155 0.26041 -0.34553 0.00074 -0.83567 -0.88010 0.00264 -0.19021 0.00168 -0.05844 0.04533 -0.01272 0.52680 0.00289 -0.38309 -0.51687 -0.18645 -0.00046 0.17039 0.31595 -0.01371 0.01749 0.00002 -0.04999 0.02114 -0.06663 -0.00004 -0.00801 -0.00184 0.00388 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85943 0.95080 0.87599 1.01783 1.26041 1.18796 0.22075 0.50830 0.40095 1.13246 0.85923 0.97487 0.83106 1.26710 1.02421 1.11981 0.38826 0.35459 0.25548 1.15922 0.83112 0.83529 0.66482 0.98562 0.99072 1.10403 0.08548 0.07835 0.35323 1.17430 0.81432 0.73174 0.65441 0.76930 0.96811 0.90181 0.03271 0.23039 0.10765 1.17422 0.81419 0.72846 0.62776 0.84960 0.94179 0.90669 0.07034 0.24354 0.12925 1.17433 0.81439 0.75757 0.43532 0.88146 0.88478 0.84625 0.05792 0.12754 0.23189 1.17433 0.81439 0.75757 0.43529 0.88018 0.85791 0.87444 0.05709 0.10818 0.25194 1.17434 0.81429 0.75177 0.49826 0.91128 0.89596 0.83240 0.12231 0.04950 0.25589 1.17434 0.81429 0.75177 0.49830 0.91172 0.90407 0.82387 0.12351 0.07369 0.23048 1.17461 0.81399 0.81207 0.20084 0.91352 0.72822 0.82101 0.10690 0.16770 0.07356 0.50701 0.25317 0.50696 0.25304 0.50049 0.22418 0.50052 0.22425 0.52024 0.22044 0.52024 0.22045 0.52151 0.22826 0.52151 0.22827 0.47078 0.15120 1.4920 0.2293 -0.8763 1.7454 -57.1530 -54.3187 -64.9880 0.9036 -3.5702 2.8226 1.6669 4.5012 -6.1681 0.9036 -3.5702 2.8226 46.4054 -1.8635 4.0172 -2.8671 8.4188 -33.9690 -4.5110 -0.6379 1.4095 0.3686 -1761.7880 -210.7965 -226.7615 18.3341 -80.3692 -5.6244 4.5360 -4.7309 0.2765 -380.8634 -451.9661 -74.8739 18.5517 2.4804 1.3980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.323607 0.000000 4.899929 4.330025 0.000000 3.775606 2.872896 1.468650 0.000000 2.405148 2.475466 2.495530 1.545851 0.000000 5.684263 5.257792 1.399175 2.549345 3.371423 0.000000 5.674035 5.259017 1.399150 2.549018 3.364589 2.276984 0.000000 6.773297 6.501151 2.267890 3.688578 4.446499 1.401033 2.289771 0.000000 6.767770 6.501722 2.267857 3.688397 4.443139 2.289801 1.400964 1.440643 0.000000 1.401917 1.251097 3.836384 2.535913 1.514653 4.723839 4.718943 5.895988 5.893429 0.000000 4.075168 2.812082 2.107201 1.103538 2.183950 3.382209 2.724058 4.342991 4.039640 2.778057 0.000000 4.078012 2.807856 2.107130 1.103481 2.184093 2.721260 3.384162 4.038336 4.343812 2.777980 1.771273 0.000000 2.639068 3.173901 2.760972 2.197354 1.105959 3.181867 3.752060 4.269413 4.552857 2.141859 3.106279 2.554463 0.000000 2.634758 3.177302 2.761145 2.197288 1.105931 3.760822 3.172233 4.557807 4.265077 2.141833 2.553956 3.106305 1.764305 0.000000 5.641030 5.168708 2.171669 2.827074 3.533889 1.089037 3.304886 2.267398 3.361718 4.704395 3.787308 2.601824 3.136440 4.169246 0.000000 5.621853 5.171232 2.171742 2.826682 3.521824 3.304943 1.089047 3.361666 2.267242 4.695350 2.607203 3.790910 4.154914 3.117785 4.276028 0.000000 7.656788 7.456390 3.319179 4.694249 5.394230 2.220781 3.344809 1.088996 2.268081 6.835573 5.396245 4.924530 5.073818 5.531362 2.748974 4.393689 0.000000 7.647609 7.457405 3.319156 4.694013 5.389061 3.344832 2.220745 2.268042 1.089001 6.831468 4.926448 5.397629 5.523964 5.066740 4.393750 2.748785 2.747510 0.000000 0.996097 2.401042 5.738459 4.500115 3.273784 6.545952 6.537227 7.686298 7.681504 1.970321 4.674598 4.676899 3.554487 3.551417 6.441952 6.425486 8.576870 8.568814 0.000000 4.0653495 0.5483059 0.5453438 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2900 LenP2D= 10430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.495915584473 -476.573620854160 -0.077705269686 -476.655620926263 -0.082000072103 -476.113600700553 0.542020225709 -476.671712665826 -0.558111965273 -476.727785552061 -0.056072886234 -476.729847741006 -0.002062188945 -476.730073239507 -0.000225498501 -476.730088845071 -0.000015605564 -476.730089911426 -0.000001066355 -476.730188311314 -0.000098399888 -476.730188492481 -0.000000181167 -476.730188474142 0.000000018339 -476.730188513618 -0.000000039476 -476.730188517428 -0.000000003810 -476.730188517542 -0.000000000114 -476.730188517547 -0.000000000005 -476.730188517543 0.000000000004 -476.730188518 18 4.748503682366e+02 -2.103682504867e+03 6.569753008647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25681882. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86984196e-01 9.02296578e-02 -3.44760280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011452535 0.007163532 -0.028233041 0.016292924 -0.016798238 0.066797660 0.001286774 -0.000726399 0.002968435 0.000273259 -0.001728329 0.006907193 -0.012497172 0.001147791 -0.004773158 -0.001664118 0.012412204 0.003642186 -0.001569868 -0.012711722 -0.002613839 0.002354694 -0.000259276 0.000000770 0.002415806 0.000275893 0.000122186 -0.010575037 0.012035286 -0.047890194 -0.002574581 -0.004209279 -0.006082615 -0.002617181 0.006561502 -0.003444627 0.002835307 0.001375953 0.005616586 0.002861889 -0.003836658 0.004318679 0.006683361 -0.010225856 0.000323237 0.006595261 0.008956806 0.005046541 -0.009210013 -0.007995202 -0.005160508 -0.009286260 0.009398377 -0.000859563 -0.003057583 -0.000836384 0.003314071 0.066797660 0.013252117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -476.736687634858 -476.736745874475 -0.000058239617 -476.736743088229 0.000002786246 -476.736746742835 -0.000003654606 -476.736746973779 -0.000000230944 -476.736746987597 -0.000000013818 -476.736746994283 -0.000000006686 -476.736746994416 -0.000000000133 -476.736746994442 -0.000000000026 -476.736746994438 0.000000000003 -476.736746994 10 4.745124568943e+02 -2.095389233115e+03 6.530230524798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25681124. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O O O 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 -18.822736 -18.781656 -14.046327 -10.053242 -9.954621 -9.933432 -9.915896 -9.915851 -9.884314 -9.884085 -1.029676 -0.950230 -0.899527 -0.753559 -0.696854 -0.651032 -0.619439 -0.555158 -0.514692 -0.496328 -0.483526 -0.447075 -0.446893 -0.426577 -0.394181 -0.389395 -0.372427 -0.370651 -0.345421 -0.343822 -0.328853 -0.326913 -0.323008 -0.289301 -0.248177 -0.204273 -0.183816 -0.065135 -0.004162 0.028987 0.040867 0.073901 0.088273 0.103755 0.115939 0.116641 0.141075 0.141311 0.146858 0.156056 0.161967 0.181285 0.190859 0.208729 0.218195 0.227766 0.255570 0.257140 0.268239 0.275201 0.306248 0.317771 0.352126 0.353065 0.356865 0.359610 0.369338 0.378533 0.379357 0.402863 0.416253 0.429946 0.437441 0.451879 0.467919 0.492412 0.526735 0.536819 0.598096 0.618240 0.622917 0.630136 0.647643 0.658603 0.690073 0.745958 0.785177 0.821721 0.835101 0.858362 0.868822 0.872954 0.888095 0.914895 0.920036 1.013591 1.039641 1.056691 1.108608 1.140774 1.143651 1.188200 1.197619 1.370178 1.420559 1.424614 1.552236 1.661983 22.334594 22.382935 22.477222 22.523369 22.607816 22.629862 22.732340 31.459268 41.438448 41.508758 29.116147 29.117214 22.046441 15.958283 15.958506 15.955364 15.957069 15.957350 15.957347 15.956256 2.511108 2.853607 1.838418 1.489127 1.655991 1.652708 1.727981 1.823665 1.418530 1.394413 1.172278 1.686344 1.154801 2.167924 1.415391 1.407764 1.594347 1.442053 2.206986 1.333438 1.315119 1.256236 1.282493 2.409426 2.425089 1.447816 1.193194 2.269950 1.607874 1.571585 1.403501 1.148789 1.334615 1.308501 1.221358 1.807107 2.235392 1.223383 1.230153 1.587269 1.321219 1.452256 1.310863 1.295411 1.441624 1.656877 0.977688 1.323671 1.171590 1.556561 1.736165 1.255063 2.114383 1.560731 1.546977 1.761292 1.771058 1.590431 1.670273 2.317762 2.063934 1.791592 1.575204 2.176814 2.876384 2.415251 2.472969 2.048099 2.557260 2.446495 2.641092 2.954064 2.208105 2.655167 2.291072 2.876631 2.639884 2.797796 2.717760 2.849859 2.825899 2.495962 3.008313 2.953379 2.957332 2.620979 2.809375 2.492303 2.902425 2.800407 2.707645 2.630766 2.799282 3.013587 2.833949 3.540186 4.811800 5.184847 57.405877 57.403717 57.402512 57.404113 57.396708 57.382388 57.383781 80.073919 105.854760 105.843120 4.745124568943D+02 PT364.100S 2018-04-21T14:31:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C 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1.14077 1.14365 1.18820 1.19762 1.37018 1.42056 1.42461 1.55224 1.66198 22.33459 22.38293 22.47722 22.52337 22.60782 22.62986 22.73234 31.45927 41.43845 41.50876 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82274 -18.78166 -14.04633 -10.05324 -9.95462 -9.93343 -9.91590 -9.91585 -9.88431 -9.88408 -1.02968 -0.95023 -0.89953 -0.75356 -0.69685 -0.65103 -0.61944 -0.55516 -0.51469 -0.49633 -0.48353 -0.44708 -0.44689 -0.42658 -0.39418 -0.38939 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13238 0.85936 0.95553 0.88930 1.01324 1.25934 1.16947 0.22170 0.50729 0.40274 1.13255 0.85915 0.97816 0.85510 1.27773 1.01674 1.07831 0.41182 0.36726 0.25822 1.15922 0.83112 0.83579 0.66056 0.98294 0.99416 1.10579 0.08526 0.07345 0.35651 1.17429 0.81430 0.73391 0.64458 0.76646 0.97644 0.90337 0.03098 0.22647 0.10937 1.17423 0.81419 0.73011 0.62599 0.84021 0.94497 0.90905 0.06546 0.23834 0.13135 1.17435 0.81440 0.75743 0.43858 0.88041 0.87683 0.84530 0.05609 0.12233 0.23397 1.17435 0.81440 0.75739 0.43855 0.87990 0.85077 0.87210 0.05528 0.10505 0.25151 1.17437 0.81431 0.75025 0.51061 0.90417 0.88858 0.82966 0.12166 0.05020 0.25758 1.17437 0.81431 0.75024 0.51083 0.90440 0.89674 0.82130 0.12215 0.07379 0.23341 1.17472 0.81401 0.81252 0.23499 0.89659 0.70997 0.80694 0.11041 0.17747 0.06558 0.51182 0.24577 0.51180 0.24569 0.50438 0.22259 0.50445 0.22271 0.51366 0.23812 0.51367 0.23811 0.51349 0.24539 0.51349 0.24541 0.47223 0.14785 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.410359 -0.235041 -0.084796 -0.380180 -0.473897 -0.199697 -0.199301 -0.301381 -0.301534 0.196814 0.242408 0.242517 0.273027 0.272839 0.248220 0.248219 0.241124 0.241099 0.379920 0.00000 6.15810791e-01 9.36173303e-02 -3.51591410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5652 0.2380 -0.8937 1.8180 -57.1914 -54.5092 -65.4831 0.9465 -3.5800 2.8956 1.8698 4.5521 -6.4219 0.9465 -3.5800 2.8956 48.8390 -2.0405 4.7310 -3.1447 8.2346 -32.6594 -5.2703 -0.7215 1.6325 0.6262 -1790.2956 -213.7249 -231.2920 16.2636 -70.0767 -6.9580 5.1269 -0.2393 1.2674 -387.7741 -465.6221 -76.1422 20.5436 3.6930 0.5480 0 -476.736747 3.837E-9 1.107E-4 1.390149,3.3843577,-4.7745067,0.703676,-2.6616171,2.1528118 C01 [X(C7H9N1O2)] 0.6158108 0.0936173 -0.3515914 @ -0.000174209 -0.000044634 0.000364062 -0.000018419 0.000022637 0.000118526 -0.000023293 -0.000031963 0.000090140 -0.000117497 0.000031943 -0.000061730 0.000345258 0.000051500 0.000107888 0.000025559 -0.000150474 -0.000044065 0.000047311 0.000163164 -0.000017887 0.000026263 0.000106871 0.000026134 0.000024110 -0.000112802 -0.000021263 0.000062747 -0.000029839 -0.000501400 -0.000008680 -0.000002032 0.000024805 -0.000009249 -0.000009771 -0.000004513 -0.000059062 0.000020820 -0.000011691 -0.000079165 -0.000022435 -0.000040995 -0.000039058 0.000002127 0.000009516 -0.000044520 -0.000001719 0.000000881 0.000021999 -0.000002057 0.000004403 0.000019578 -0.000003624 -0.000000703 0.000000328 0.000012288 -0.000042109 130.0804 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000297621 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6171.inp" -scrdir="/scratch/" chk=000297621-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 000297621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000498 0.000111 0.134115 0.034836 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.620104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.1169895801 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.323607 0.000000 4.899929 4.330024 0.000000 3.775605 2.872896 1.468650 0.000000 2.405148 2.475466 2.495530 1.545851 0.000000 5.684263 5.257792 1.399174 2.549345 3.371423 0.000000 5.674035 5.259017 1.399151 2.549018 3.364589 2.276984 0.000000 6.773296 6.501151 2.267890 3.688578 4.446499 1.401033 2.289771 0.000000 6.767769 6.501722 2.267857 3.688397 4.443139 2.289800 1.400964 1.440644 0.000000 1.401916 1.251097 3.836384 2.535913 1.514653 4.723840 4.718943 5.895988 5.893429 0.000000 4.075168 2.812083 2.107202 1.103538 2.183950 3.382209 2.724058 4.342991 4.039639 2.778057 0.000000 4.078012 2.807856 2.107130 1.103480 2.184093 2.721260 3.384162 4.038335 4.343812 2.777980 1.771273 0.000000 2.639068 3.173901 2.760971 2.197353 1.105959 3.181867 3.752060 4.269412 4.552857 2.141859 3.106279 2.554462 0.000000 2.634757 3.177302 2.761145 2.197288 1.105931 3.760822 3.172233 4.557807 4.265077 2.141833 2.553957 3.106305 1.764304 0.000000 5.641029 5.168708 2.171668 2.827074 3.533889 1.089038 3.304887 2.267397 3.361718 4.704395 3.787308 2.601824 3.136440 4.169245 0.000000 5.621853 5.171231 2.171742 2.826682 3.521824 3.304942 1.089047 3.361667 2.267242 4.695350 2.607203 3.790910 4.154914 3.117785 4.276029 0.000000 7.656787 7.456390 3.319178 4.694248 5.394229 2.220780 3.344809 1.088996 2.268081 6.835573 5.396245 4.924529 5.073817 5.531361 2.748973 4.393689 0.000000 7.647609 7.457405 3.319156 4.694013 5.389061 3.344832 2.220746 2.268042 1.089001 6.831469 4.926448 5.397629 5.523965 5.066740 4.393750 2.748787 2.747510 0.000000 0.996097 2.401042 5.738459 4.500115 3.273784 6.545952 6.537227 7.686298 7.681504 1.970321 4.674599 4.676899 3.554487 3.551417 6.441951 6.425485 8.576869 8.568814 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,5,6,7,4,10,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,10.1/rA:19OO1NCCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s4;s3;s3;s6;s7s8;s1s2s5;s4;s4;s5;s5;s6;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.0653493 0.5483059 0.5453438 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= 3081 NPrTT= 15813 LenC2= 2900 LenP2D= 10430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.84D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.503591624296 -476.576171216459 -0.072579592163 -476.634666926782 -0.058495710323 -476.178349258318 0.456317668464 -476.696746598293 -0.518397339975 -476.729737565275 -0.032990966982 -476.736239371081 -0.006501805806 -476.736628145561 -0.000388774480 -476.736640644870 -0.000012499309 -476.736755632070 -0.000114987200 -476.736755768465 -0.000000136394 -476.736755787956 -0.000000019491 -476.736755848614 -0.000000060658 -476.736755865397 -0.000000016784 -476.736755865621 -0.000000000223 -476.736755865673 -0.000000000052 -476.736755865670 0.000000000003 -476.736755866 17 4.745123954100e+02 -2.095389095758e+03 6.530229549019e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25681320. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25674610. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.35D+02 7.04D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.77D+01 2.66D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 1.85D-01 6.99D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 6.46D-05 1.25D-03. 37 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 1.10D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 7.71D-13 1.29D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.332 -1.876 74.762 9.414 2.349 62.712 168.272 -5.426 141.356 26.935 3.636 121.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.400S 2018-04-21T14:34:08.000+02:00 -18.82274 -18.78165 -14.04633 -10.05324 -9.95462 -9.93343 -9.91590 -9.91586 -9.88432 -9.88409 -1.02968 -0.95023 -0.89953 -0.75356 -0.69686 -0.65103 -0.61944 -0.55516 -0.51469 -0.49633 -0.48353 -0.44708 -0.44689 -0.42658 -0.39418 -0.38940 -0.37243 -0.37065 -0.34542 -0.34382 -0.32886 -0.32692 -0.32301 -0.28930 -0.24818 -0.20428 -0.18382 -0.06514 -0.00417 0.02899 0.04087 0.07390 0.08827 0.10375 0.11594 0.11663 0.14107 0.14131 0.14686 0.15605 0.16196 0.18129 0.19084 0.20872 0.21820 0.22777 0.25557 0.25714 0.26825 0.27519 0.30621 0.31777 0.35211 0.35307 0.35685 0.35961 0.36934 0.37854 0.37934 0.40284 0.41622 0.42995 0.43744 0.45187 0.46792 0.49239 0.52673 0.53681 0.59809 0.61825 0.62291 0.63014 0.64764 0.65860 0.69007 0.74595 0.78518 0.82172 0.83511 0.85836 0.86882 0.87296 0.88809 0.91489 0.92004 1.01358 1.03963 1.05669 1.10858 1.14077 1.14365 1.18820 1.19761 1.37018 1.42056 1.42460 1.55224 1.66199 22.33459 22.38293 22.47722 22.52337 22.60781 22.62986 22.73233 31.45926 41.43845 41.50876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.410362 -0.235048 -0.084754 -0.380182 -0.473902 -0.199727 -0.199350 -0.301366 -0.301522 0.196825 0.242410 0.242519 0.273026 0.272843 0.248228 0.248224 0.241117 0.241103 0.379919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.030443 -0.235048 -0.084754 0.104747 0.071966 0.048501 0.048874 -0.060249 -0.060419 0.196825 0.00000 6.17886602e-01 7.62441869e-02 -3.52125270e-01 1.10331690e+02 -1.87637200e+00 7.47615594e+01 9.41439444e+00 2.34924086e+00 6.27115979e+01 -13.9236 -2.3169 -0.0009 -0.0007 -0.0002 9.6926 17.0064 42.4233 70.4614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3945 42.3297 70.3803 79.2120 182.9529 299.7538 336.2729 441.4761 503.6982 564.0522 610.2532 619.4392 640.4409 686.9206 713.5189 720.2842 781.0816 819.8955 863.3776 872.9050 881.3268 958.0553 1022.4685 1023.7403 1066.9083 1069.0291 1083.4459 1091.5342 1153.7855 1241.4504 1251.9875 1274.3446 1287.6500 1325.2189 1379.6776 1392.7212 1402.3650 1439.7225 1463.7094 1493.2136 1510.3479 1663.1792 3010.2424 3030.4628 3059.0716 3094.4696 3200.4846 3209.6016 3223.2852 3240.5587 3510.7570 6.3742 3.5149 2.2448 5.0610 7.1426 6.5506 2.3725 4.4135 1.7798 4.9658 2.8618 3.4244 1.3218 1.3186 3.4076 1.3198 1.3437 1.3404 5.6734 1.3298 4.0361 2.2424 1.8853 3.3311 2.2604 1.3172 2.4523 1.2289 1.2300 1.5055 1.2669 1.2918 3.9036 1.7689 1.6358 2.8232 4.7103 1.0923 1.3832 2.0122 4.2483 8.2780 1.0614 1.0601 1.0996 1.1048 1.0875 1.0932 1.1021 1.1120 1.0640 0.0009 0.0037 0.0066 0.0187 0.1409 0.3468 0.1581 0.5068 0.2660 0.9308 0.6279 0.7742 0.3194 0.3666 1.0221 0.4034 0.4830 0.5309 2.4917 0.5970 1.8471 1.2127 1.1612 2.0569 1.5159 0.8869 1.6960 0.8627 0.9647 1.3671 1.1700 1.2360 3.8134 1.8303 1.8345 3.2264 5.4579 1.3340 1.7460 2.6434 5.7098 13.4913 5.6667 5.7362 6.0628 6.2331 6.5632 6.6350 6.7465 6.8801 7.7267 1.0394 0.7317 0.2724 0.9396 2.7908 0.9949 0.0889 25.0082 29.3048 34.8939 0.0288 27.8626 132.4377 0.0521 12.7353 163.9711 8.2300 0.5182 0.0772 0.0029 1.7122 7.9724 15.1357 170.8786 6.6378 15.1031 138.1390 19.0896 2.3179 0.1525 0.0122 0.1432 61.1769 38.1722 85.8505 0.8122 0.0401 31.0700 12.4775 41.6454 0.2226 226.8936 4.9131 21.0749 0.3380 12.6849 1.3971 4.0009 6.8068 2.1546 21.2959 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.29 -0.06 0.00 0.38 0.08 0.00 -0.05 -0.01 0.00 -0.09 -0.02 0.00 -0.06 -0.01 0.03 0.03 -0.22 -0.02 -0.05 0.22 0.02 0.08 -0.13 -0.01 0.02 0.15 0.00 0.04 0.01 0.02 -0.13 0.01 -0.02 -0.12 -0.06 0.05 -0.06 -0.02 -0.05 -0.06 0.00 0.05 0.05 -0.42 -0.05 -0.11 0.41 0.03 0.14 -0.25 -0.03 0.03 0.28 0.00 -0.18 -0.04 0.00 0.09 0.02 0.00 0.13 0.03 0.00 -0.11 -0.03 0.00 -0.24 -0.05 0.00 -0.06 -0.01 -0.15 -0.05 0.08 0.15 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