Gaussian 09 GINC-KIMIK2031 CBGUSER 000225170 EM64L-G09RevD.01 10-Dec-2017 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 210.1285999999999 0 1 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28469.inp" -scrdir="/scratch/" chk=000225170.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 000225170 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 14 14 14 15 15 15 16 16 16 11 13 8 10 12 9 13 14 11 13 16 9 12 12 28 29 9 11 15 17 18 19 20 21 22 23 24 25 26 27 1.2168 1.2167 1.4154 1.4775 1.3972 1.3914 1.4321 1.483 1.4418 1.4255 1.4893 1.3892 1.3897 1.4096 1.0152 1.0212 1.4211 1.4391 1.5236 1.1132 1.1249 1.107 1.1048 1.1044 1.0997 1.0969 1.0986 1.1063 1.1031 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 13 11 11 13 9 12 12 28 3 3 9 4 4 6 3 3 3 15 15 17 1 1 5 3 3 6 2 2 4 4 4 4 19 19 20 10 10 10 22 22 23 5 5 5 25 25 26 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 12 13 14 14 13 16 16 12 28 29 29 9 11 11 6 8 8 15 17 18 17 18 18 5 8 8 6 7 7 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 124.756 105.976 128.9777 119.8706 120.3288 119.8004 126.2182 118.0523 115.726 104.4999 114.7767 112.8375 111.2166 106.2287 129.7057 124.0572 128.4174 120.6116 110.9641 111.4032 108.8116 107.9986 111.1051 110.2374 107.1375 119.8797 128.1554 111.9635 112.3039 123.8316 123.7475 120.3959 122.3317 117.2713 110.1118 110.1765 110.2232 108.9801 108.9577 108.3507 111.501 110.9021 112.4374 107.1579 106.7927 107.7854 109.792 110.3762 110.4679 108.6702 109.0913 108.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 9 9 28 28 29 29 3 3 11 11 3 3 9 9 3 3 3 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 9 11 9 11 15 17 18 15 17 18 6 7 6 7 6 8 6 8 2 5 2 5 19 20 21 19 20 21 1 8 1 8 2 4 2 4 25 26 27 25 26 27 4 8 3 7 3 6 3 6 4 6 4 6 1 5 1 5 22 23 24 22 23 24 22 23 24 -174.9173 6.1204 -0.6353 -179.5976 106.7552 -130.4181 -14.4426 -66.1672 56.6595 172.6349 1.5033 -174.6875 175.459 -0.7318 -179.2144 -0.2638 0.8934 179.8441 -179.962 0.413 -0.0693 -179.6943 177.8795 57.6436 -61.8826 -2.0127 -122.2486 118.2252 178.7848 -0.8186 -1.9341 178.4625 -179.447 0.1702 1.2572 -179.1256 18.5057 -101.269 138.8602 -162.1381 78.0873 -41.7836 -179.6912 1.2759 -1.7231 174.4715 -47.3202 136.9189 -176.1399 8.0992 -179.5299 -0.4103 -0.4936 178.626 0.2058 179.7685 -178.5915 0.9712 -61.9923 178.677 57.9164 176.5055 57.1748 -63.5858 57.8901 -61.4407 177.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6914 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.39D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00224 0.00454 0.00594 0.00850 0.00996 0.01108 0.01165 0.01277 0.01425 0.01579 0.01642 0.01682 0.01758 0.01817 0.03561 0.04172 0.04352 0.04846 0.05383 0.05495 0.05765 0.07320 0.07379 0.07513 0.07646 0.09521 0.12841 0.15491 0.15765 0.15885 0.15999 0.16001 0.16005 0.16013 0.16027 0.16106 0.16169 0.16241 0.22127 0.23548 0.24834 0.24974 0.24980 0.24998 0.25005 0.25016 0.25226 0.25473 0.25837 0.27971 0.29957 0.31420 0.32291 0.32938 0.33025 0.33146 0.33157 0.33195 0.33323 0.33727 0.33830 0.33876 0.34063 0.34731 0.35011 0.36208 0.37082 0.38750 0.39785 0.41064 0.41873 0.44216 0.44871 0.45163 0.46019 0.46560 0.46858 0.51999 0.81301 0.97432 RFO step: Lambda=-3.79357664D-08. 1 2 3 0.00149438 0.00000161 0.00000000 0.00000128 0.00000043 0.00000043 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 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 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 2.41196 2.39243 2.68012 2.79160 2.62348 2.61844 2.67951 2.78689 2.73438 2.68391 2.79690 2.61975 2.58664 2.59844 1.91725 1.91952 2.65168 2.70260 2.91681 2.09343 2.08323 2.07809 2.08451 2.08427 2.08446 2.08767 2.08880 2.07858 2.08320 2.08346 2.20124 1.84828 2.23182 2.09082 2.10378 2.08858 2.21583 2.05272 2.01461 1.80711 2.13871 2.05084 2.09352 1.83434 2.28762 2.16100 2.19990 2.12288 1.96040 1.96683 1.89376 1.86020 1.94235 1.91304 1.88413 2.12182 2.21956 1.94181 1.97455 2.15814 2.15045 2.12870 2.12054 2.03395 1.87635 1.92196 1.92081 1.92433 1.92533 1.89525 1.92175 1.91738 1.95909 1.88489 1.88927 1.88959 1.87027 1.92195 1.92287 1.93145 1.92914 1.88852 -3.09270 0.07146 -0.01241 -3.13143 1.68571 -2.43842 -0.41336 -1.38117 0.77789 2.80295 0.01324 -3.13819 3.09209 -0.05934 -3.13762 0.00089 0.00188 3.14039 -3.14024 0.00230 0.00343 -3.13721 -3.12963 1.05665 -1.03217 0.00987 -2.08704 2.10733 3.13166 -0.00989 -0.00309 3.13854 -3.13790 0.00275 -0.00302 3.13763 -0.01232 -2.11416 2.08725 3.13532 1.03349 -1.04829 3.13825 -0.00051 -0.00802 -3.13983 0.05141 -3.10099 -3.10615 0.02463 -3.13063 0.00827 -0.00951 3.12939 -0.01320 3.12836 -3.12857 0.01299 -1.07925 3.13016 1.02676 3.07204 0.99827 -1.10513 0.98916 -1.08461 3.09518 -0.00001 -0.00009 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00010 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00001 -0.00001 0.00007 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00004 0.00005 -0.00002 -0.00008 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00009 -0.00040 0.00026 -0.00005 0.00113 0.00117 0.00116 0.00071 0.00074 0.00073 -0.00026 -0.00025 0.00010 0.00011 -0.00006 -0.00010 0.00003 -0.00001 0.00022 -0.00003 0.00013 -0.00011 0.00032 0.00034 0.00033 0.00040 0.00043 0.00041 -0.00003 -0.00012 -0.00004 -0.00013 -0.00010 0.00015 -0.00009 0.00016 0.00037 0.00036 0.00033 0.00036 0.00035 0.00033 0.00001 0.00004 0.00013 0.00013 -0.00138 -0.00138 -0.00089 -0.00089 -0.00016 -0.00019 0.00012 0.00009 0.00025 0.00035 -0.00011 -0.00001 0.00007 0.00005 0.00002 -0.00001 -0.00003 -0.00006 0.00001 0.00000 -0.00004 0.00003 -0.00005 0.00006 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00009 0.00002 -0.00009 0.00002 0.00008 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00010 -0.00001 0.00007 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00005 -0.00006 -0.00006 0.00007 0.00001 0.00004 -0.00004 0.00008 0.00001 -0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00014 0.00003 0.00000 -0.00011 0.00164 0.00166 0.00162 0.00181 0.00182 0.00179 -0.00003 0.00026 -0.00017 0.00012 -0.00015 -0.00002 -0.00011 0.00002 -0.00017 0.00007 -0.00022 0.00002 0.00093 0.00099 0.00098 0.00098 0.00103 0.00102 0.00008 0.00011 0.00012 0.00014 0.00012 -0.00011 0.00009 -0.00014 -0.00009 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 0.00007 -0.00005 0.00005 -0.00024 -0.00053 -0.00021 -0.00020 0.00012 -0.00008 0.00003 0.00002 0.00013 0.00010 0.00007 -0.00003 -0.00006 0.00020 0.00018 0.00020 0.00015 0.00013 0.00015 0.00012 0.00011 0.00012 0.00000 -0.00008 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00015 0.00004 -0.00001 -0.00005 0.00002 -0.00010 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00008 -0.00009 0.00001 -0.00014 0.00010 0.00004 -0.00002 0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00012 -0.00014 -0.00002 0.00007 -0.00003 0.00006 -0.00009 0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00008 -0.00011 0.00008 0.00004 0.00006 0.00001 0.00014 0.00000 -0.00014 -0.00007 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00037 0.00026 -0.00016 0.00278 0.00283 0.00278 0.00252 0.00257 0.00252 -0.00028 0.00001 -0.00006 0.00023 -0.00021 -0.00012 -0.00008 0.00001 0.00005 0.00004 -0.00008 -0.00009 0.00125 0.00134 0.00130 0.00138 0.00146 0.00143 0.00005 -0.00002 0.00007 0.00000 0.00002 0.00003 0.00001 0.00001 0.00029 0.00030 0.00028 0.00030 0.00031 0.00030 0.00008 0.00000 0.00018 -0.00011 -0.00191 -0.00159 -0.00109 -0.00077 -0.00024 -0.00016 0.00014 0.00022 0.00035 0.00042 -0.00014 -0.00007 0.00026 0.00023 0.00022 0.00013 0.00010 0.00009 0.00014 0.00010 0.00009 2.41196 2.39235 2.68015 2.79159 2.62347 2.61849 2.67950 2.78689 2.73423 2.68395 2.79689 2.61971 2.58666 2.59833 1.91723 1.91948 2.65166 2.70262 2.91679 2.09346 2.08324 2.07809 2.08452 2.08425 2.08447 2.08766 2.08883 2.07859 2.08320 2.08345 2.20127 1.84829 2.23179 2.09087 2.10375 2.08857 2.21584 2.05281 2.01452 1.80712 2.13857 2.05095 2.09357 1.83432 2.28763 2.16102 2.19995 2.12281 1.96042 1.96682 1.89388 1.86007 1.94233 1.91311 1.88410 2.12188 2.21947 1.94184 1.97453 2.15812 2.15049 2.12873 2.12053 2.03392 1.87636 1.92202 1.92073 1.92422 1.92540 1.89529 1.92181 1.91739 1.95922 1.88488 1.88913 1.88953 1.87024 1.92197 1.92287 1.93144 1.92915 1.88852 -3.09265 0.07109 -0.01215 -3.13160 1.68849 -2.43560 -0.41058 -1.37865 0.78045 2.80547 0.01295 -3.13818 3.09203 -0.05911 -3.13783 0.00077 0.00180 3.14039 -3.14019 0.00234 0.00335 -3.13730 -3.12838 1.05798 -1.03087 0.01125 -2.08558 2.10876 3.13172 -0.00991 -0.00302 3.13854 -3.13788 0.00278 -0.00301 3.13764 -0.01203 -2.11386 2.08753 3.13563 1.03380 -1.04799 3.13833 -0.00051 -0.00784 -3.13994 0.04949 -3.10259 -3.10724 0.02386 -3.13087 0.00811 -0.00937 3.12960 -0.01286 3.12878 -3.12871 0.01292 -1.07899 3.13039 1.02698 3.07218 0.99837 -1.10505 0.98930 -1.08451 3.09526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.006005 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096341e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 14 14 14 15 15 15 16 16 16 11 13 8 10 12 9 13 14 11 13 16 9 12 12 28 29 9 11 15 17 18 19 20 21 22 23 24 25 26 27 1.2764 1.266 1.4183 1.4772 1.3883 1.3856 1.4179 1.4748 1.447 1.4203 1.4801 1.3863 1.3688 1.375 1.0146 1.0158 1.4032 1.4302 1.5435 1.1078 1.1024 1.0997 1.1031 1.103 1.103 1.1047 1.1053 1.0999 1.1024 1.1025 -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 = -0.0001|-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 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 8 8 10 9 9 13 11 11 13 9 12 12 28 3 3 9 4 4 6 3 3 3 15 15 17 1 1 5 3 3 6 2 2 4 4 4 4 19 19 20 10 10 10 22 22 23 5 5 5 25 25 26 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 10 12 12 13 14 14 13 16 16 12 28 29 29 9 11 11 6 8 8 15 17 18 17 18 18 5 8 8 6 7 7 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 126.1216 105.8985 127.8739 119.7954 120.5379 119.6666 126.9579 117.6123 115.4287 103.5398 122.539 117.5046 119.9501 105.0999 131.0709 123.8163 126.0451 121.6322 112.3224 112.6909 108.5044 106.5817 111.2883 109.6093 107.9529 121.5712 127.1714 111.2574 113.1336 123.6522 123.2116 121.9654 121.4977 116.5368 107.5068 110.12 110.0543 110.2558 110.3131 108.5901 110.1083 109.8578 112.2475 107.9962 108.2474 108.2657 107.1586 110.1196 110.1721 110.6637 110.5315 108.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 14 14 9 9 14 14 9 9 9 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 9 9 28 28 29 29 3 3 11 11 3 3 9 9 3 3 3 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 9 11 9 11 15 17 18 15 17 18 6 7 6 7 6 8 6 8 2 5 2 5 19 20 21 19 20 21 1 8 1 8 2 4 2 4 25 26 27 25 26 27 4 8 3 7 3 6 3 6 4 6 4 6 1 5 1 5 22 23 24 22 23 24 22 23 -177.1985 4.0946 -0.7111 -179.4179 96.5841 -139.7113 -23.684 -79.135 44.5696 160.597 0.7584 -179.8051 177.1638 -3.3997 -179.7724 0.0509 0.1075 179.9309 -179.9223 0.1319 0.1967 -179.7491 -179.3145 60.5414 -59.139 0.5656 -119.5785 120.7411 179.4312 -0.5669 -0.1771 179.8249 -179.7885 0.1575 -0.1729 179.7731 -0.7058 -121.1322 119.5908 179.6408 59.2144 -60.0626 179.8085 -0.0289 -0.4594 -179.8988 2.9454 -177.6739 -177.9694 1.4112 -179.3716 0.474 -0.545 179.3006 -0.7564 179.2415 -179.2536 0.7443 -61.8365 179.3452 58.8291 176.015 57.1966 -63.3194 56.6748 -62.1435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1285999999999 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620468 0.000000 3.097892 5.429357 0.000000 4.150028 2.300933 3.593354 0.000000 2.303775 2.316812 3.767574 2.440001 0.000000 4.705487 4.795007 2.314537 2.503628 4.154461 0.000000 5.572424 7.109020 2.476289 4.884103 5.955456 2.468734 0.000000 2.390715 4.045072 1.415358 2.443255 2.387846 2.315612 3.606670 0.000000 3.670798 3.549783 2.268713 1.391436 2.778893 1.389183 3.560056 1.421114 0.000000 3.120669 6.559211 1.477544 4.955509 4.584050 3.749932 3.111480 2.563347 3.699109 0.000000 1.216839 3.657213 2.583950 2.935616 1.441760 3.690171 4.978241 1.439122 2.526123 3.181257 0.000000 4.395199 5.737332 1.397168 3.563891 4.559862 1.389689 1.409592 2.245855 2.197225 2.594662 3.660431 0.000000 3.635336 1.216695 4.215598 1.432050 1.425510 3.773334 5.983099 2.828380 2.443700 5.349780 2.557241 4.591777 0.000000 5.632802 2.794764 4.750083 1.482955 3.806228 3.009650 5.463121 3.803603 2.493825 6.192211 4.418531 4.339993 2.522055 0.000000 4.008859 7.363662 2.479446 5.746835 5.452658 4.407448 3.377858 3.519034 4.504947 1.523627 4.118504 3.229389 6.180325 6.902618 0.000000 2.760851 2.740817 5.071048 3.778681 1.489327 5.643664 7.372032 3.768384 4.266933 5.640791 2.513240 5.993585 2.468455 4.990346 6.455573 0.000000 3.906003 7.309197 2.117369 5.621717 5.384850 4.162526 3.077189 3.322519 4.324018 1.113246 4.002003 2.899177 6.102284 6.778107 2.186842 6.442877 0.000000 2.276428 6.330974 2.115574 5.077810 4.154484 4.402356 4.177725 2.648527 4.006851 1.124891 2.715038 3.455513 5.167346 6.449303 2.184615 4.981452 1.800751 0.000000 6.092486 2.339036 5.671763 2.133934 4.002133 4.092733 6.554151 4.576988 3.406443 7.070843 4.914795 5.391888 2.583621 1.107034 7.789326 4.923741 7.702751 7.208426 0.000000 6.114512 3.576174 4.899109 2.133076 4.447870 2.969883 5.268759 4.135426 2.787902 6.335294 4.911170 4.304374 3.260263 1.104827 6.824950 5.670315 6.962986 6.723057 1.800488 0.000000 6.101425 3.534858 4.929482 2.133365 4.428817 3.015516 5.362697 4.153910 2.816839 6.392338 4.905738 4.355219 3.236421 1.104432 7.230850 5.647349 6.811540 6.719527 1.799916 1.791294 0.000000 3.765103 6.924561 2.774536 5.489553 5.061912 4.506338 3.955589 3.436111 4.399362 2.181543 3.853076 3.572581 5.799594 6.662763 1.099739 5.979840 3.108781 2.525041 7.465004 6.530455 7.150581 0.000000 4.506018 8.273313 3.432797 6.764192 6.240399 5.466410 4.239475 4.453768 5.538831 2.171922 4.861244 4.237246 7.098358 7.964203 1.096928 7.100015 2.517539 2.537476 8.832405 7.913972 8.282221 1.767605 0.000000 4.913297 7.782295 2.756930 5.948249 6.077777 4.229121 2.749934 3.947519 4.646411 2.192311 4.821623 3.007190 6.602066 6.928452 1.098639 7.212094 2.581650 3.118593 7.889020 6.714701 7.192921 1.764813 1.773832 0.000000 2.327135 3.795994 5.124864 4.559409 2.134933 6.104871 7.549226 3.991602 4.787886 5.420467 2.579171 6.226648 3.382535 5.875715 6.275225 1.106344 6.160904 4.589073 5.912953 6.557162 6.448877 5.868556 6.774429 7.145760 0.000000 3.318348 2.985089 5.589283 4.196463 2.139890 6.108281 7.837501 4.308316 4.748554 6.127322 3.116492 6.483545 2.895059 5.313097 6.717154 1.103150 7.036648 5.494018 5.159206 5.844141 6.123008 6.078029 7.352219 7.462032 1.795084 0.000000 3.682308 2.501463 5.817292 4.027138 2.142098 6.128229 8.029872 4.471514 4.751328 6.493144 3.345716 6.628965 2.638158 5.036016 7.417279 1.104543 7.211412 5.859375 4.783182 5.848733 5.607161 6.999681 8.086765 8.136279 1.800940 1.790584 0.000000 5.742864 7.737145 2.752030 5.571249 6.411292 3.246185 1.015242 4.037451 4.216620 3.001217 5.310776 2.053569 6.581117 6.237817 3.387263 7.772751 2.611841 4.068459 7.319776 6.151834 6.057309 4.194555 4.053860 2.818301 7.822668 8.317314 8.429527 0.000000 6.407697 7.384778 3.329926 5.093693 6.518127 2.591042 1.021187 4.270314 3.899951 4.116338 5.694675 2.036452 6.337212 5.396477 4.352836 7.979876 4.052867 5.160771 6.502711 5.101428 5.178828 4.859305 5.215049 3.637889 8.256467 8.438449 8.561555 1.680456 0.000000 0.8434882 0.4326482 0.2960825 -14.03822 -14.00287 -10.03212 -10.01549 -10.00942 -9.97889 -9.95290 -9.94105 -9.92805 -9.91972 -9.89519 -0.99534 -0.97710 -0.95723 -0.88901 -0.85534 -0.84973 -0.82182 -0.71769 -0.69489 -0.65579 -0.64074 -0.60318 -0.59016 -0.57980 -0.54255 -0.51899 -0.49889 -0.46970 -0.46196 -0.44293 -0.43827 -0.41898 -0.41680 -0.39999 -0.39857 -0.39517 -0.37671 -0.36876 -0.36011 -0.34925 -0.34759 -0.34663 -0.34264 -0.33651 -0.31808 -0.29725 -0.26570 -0.24463 -0.23710 -0.22847 -0.22210 -0.21084 -0.17747 -0.05436 -0.01271 0.00201 0.02968 0.06615 0.08330 0.08487 0.08817 0.09230 0.09937 0.10427 0.10777 0.12112 0.13019 0.13702 0.15238 0.15397 0.16110 0.17284 0.17517 0.18026 0.18550 0.18739 0.19200 0.20058 0.20647 0.20944 0.22843 0.23911 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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1.14644 0.19469 0.21537 0.46153 1.17412 0.81410 0.74175 0.34720 0.79706 0.92066 0.93635 -0.07256 -0.03626 0.25901 1.17427 0.81409 0.76329 0.31732 0.84796 0.90301 0.83976 -0.07579 0.09537 0.20836 1.17430 0.81428 0.73234 0.65348 0.88389 0.83452 0.91919 0.12258 0.14110 0.10764 1.17441 0.81395 0.78785 0.16684 0.85577 0.90195 0.78527 0.09127 0.07912 0.15988 1.17439 0.81432 0.77646 0.23245 0.86388 0.81689 0.84556 -0.02334 0.17943 0.19990 1.17439 0.81438 0.78641 0.14680 0.87169 0.84772 0.80724 0.05727 0.13360 0.15703 1.17424 0.81438 0.73392 0.70989 0.96777 0.76074 0.95992 0.20093 0.08297 0.21359 1.17420 0.81439 0.72599 0.67522 0.91930 0.93617 0.87438 0.21058 0.21150 0.13229 1.17424 0.81438 0.73370 0.70058 0.86875 0.85567 0.96212 0.13447 0.13429 0.22636 0.51250 0.28246 0.49528 0.21697 0.50078 0.22974 0.50891 0.24624 0.50940 0.24746 0.51020 0.24955 0.51147 0.26406 0.51116 0.24456 0.50253 0.23323 0.51019 0.24618 0.50611 0.24003 0.50114 0.19340 0.49157 0.18040 -5.1231 1.3173 -0.8258 5.3538 -84.4873 -93.9205 -93.8524 -4.0360 4.7275 -2.4030 6.2661 -3.1671 -3.0990 -4.0360 4.7275 -2.4030 -108.4558 45.5156 -3.4625 7.7906 -0.4425 -27.8064 6.0453 1.6128 2.3605 8.2175 -2975.7464 -1576.6080 -191.2677 -163.2235 134.1177 -29.5799 -26.5489 61.5912 -22.6605 -597.8072 -525.0866 -290.5682 -28.9496 26.5026 -2.2425 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 0 210.1285999999999 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722866 0.000000 3.133580 5.472552 0.000000 4.200835 2.348203 3.569924 0.000000 2.378377 2.344957 3.765292 2.413949 0.000000 4.740960 4.811909 2.300882 2.470308 4.119891 0.000000 5.568750 7.085887 2.435924 4.802069 5.894275 2.413735 0.000000 2.424917 4.092099 1.418257 2.434827 2.374792 2.317017 3.569096 0.000000 3.695748 3.590611 2.239934 1.385621 2.741842 1.386315 3.496635 1.403207 0.000000 3.179947 6.637909 1.477249 4.951523 4.630436 3.728518 3.058024 2.581446 3.679090 0.000000 1.276354 3.702818 2.592681 2.925878 1.446974 3.678745 4.940418 1.430156 2.499608 3.231765 0.000000 4.422456 5.750026 1.388283 3.516942 4.527975 1.368790 1.375034 2.239980 2.164250 2.574436 3.649892 0.000000 3.708688 1.266019 4.208699 1.417935 1.420264 3.738120 5.910209 2.826359 2.425499 5.379620 2.565548 4.553299 0.000000 5.675569 2.825735 4.705982 1.474761 3.775566 2.954472 5.352343 3.783904 2.484243 6.160530 4.400498 4.268666 2.501092 0.000000 3.863282 7.360498 2.514728 5.727489 5.375257 4.478534 3.590702 3.489298 4.500429 1.543508 4.031558 3.346037 6.135346 6.891202 0.000000 2.810152 2.729379 5.064802 3.744242 1.480055 5.599937 7.308512 3.744702 4.220954 5.694754 2.503898 5.956516 2.452125 4.953177 6.353257 0.000000 4.078110 7.423389 2.109085 5.616276 5.495674 4.082714 2.867227 3.369539 4.293078 1.107795 4.128040 2.802278 6.164507 6.718775 2.202547 6.583027 0.000000 2.407457 6.450778 2.080154 5.088765 4.258675 4.353236 4.061131 2.667916 3.980120 1.102396 2.817667 3.390122 5.237466 6.428046 2.177106 5.110761 1.787551 0.000000 6.096703 2.305565 5.603317 2.088044 3.926940 4.023215 6.432156 4.522846 3.365307 7.019777 4.856352 5.303620 2.514093 1.099679 7.744920 4.841629 7.634737 7.171607 0.000000 6.147533 3.576187 4.870884 2.123880 4.403433 2.944999 5.208908 4.124601 2.797478 6.317330 4.888544 4.261874 3.222396 1.103073 6.839425 5.616476 6.893611 6.728142 1.807206 0.000000 6.137745 3.589457 4.852185 2.122962 4.404941 2.924435 5.184801 4.116333 2.787032 6.315307 4.881945 4.241629 3.228528 1.102950 7.200436 5.620098 6.705399 6.627841 1.807734 1.791364 0.000000 3.437565 6.851187 2.794784 5.450788 4.872979 4.617568 4.246872 3.348958 4.388780 2.183986 3.637157 3.729144 5.689243 6.664303 1.103046 5.737722 3.110755 2.495170 7.421285 6.589041 7.133633 0.000000 4.378282 8.292712 3.458695 6.755048 6.193356 5.522680 4.409135 4.435258 5.535288 2.182048 4.802288 4.325784 7.076000 7.957928 1.104746 7.033780 2.523867 2.527454 8.796594 7.937026 8.245111 1.786098 0.000000 4.773097 7.745436 2.805550 5.910859 5.970894 4.321630 3.092717 3.914464 4.641066 2.212713 4.721573 3.171369 6.526183 6.901018 1.105345 7.074708 2.598691 3.112179 7.827251 6.696174 7.172592 1.789424 1.791009 0.000000 2.253799 3.807002 5.047752 4.501045 2.088297 6.016420 7.425166 3.897265 4.692484 5.391374 2.486023 6.132016 3.357857 5.827033 5.991732 1.099938 6.283555 4.652543 5.833617 6.446423 6.449489 5.368966 6.528810 6.835110 0.000000 3.577560 2.690121 5.710836 4.063924 2.127973 6.070693 7.878820 4.375246 4.702684 6.381566 3.238545 6.524149 2.730206 5.118866 6.844035 1.102379 7.342549 5.876436 4.869286 5.656832 5.937068 6.098081 7.553162 7.500700 1.811319 0.000000 3.560256 2.704434 5.700161 4.066909 2.128737 6.066900 7.869867 4.371556 4.701363 6.384258 3.229687 6.517262 2.737277 5.122677 7.208273 1.102517 7.171948 5.765103 4.871707 5.937289 5.665810 6.684739 7.879475 7.933021 1.809986 1.786106 0.000000 5.715583 7.834565 2.707255 5.619319 6.417307 3.336443 1.014567 4.043083 4.261390 2.800043 5.299759 2.102570 6.616672 6.290838 3.179391 7.762675 2.372973 3.853308 7.355308 6.165234 6.151934 4.032406 3.805641 2.636760 7.743026 8.368400 8.365464 0.000000 6.443278 7.416984 3.325416 5.074980 6.505620 2.605460 1.015767 4.283909 3.905643 4.069901 5.701023 2.052453 6.319718 5.348066 4.541692 7.960754 3.847280 5.058213 6.447447 5.099693 5.065266 5.151167 5.359933 3.929565 8.180395 8.487508 8.474230 1.757879 0.000000 0.8344812 0.4373916 0.2973260 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6919 LenP2D= 23189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.27D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -773.658075654447 -773.343981698160 0.314093956287 -773.923882205672 -0.579900507512 -774.016029020932 -0.092146815260 -774.028029924001 -0.012000903069 -774.033798275661 -0.005768351660 -774.034476941351 -0.000678665689 -774.034519045386 -0.000042104035 -774.034529298511 -0.000010253126 -774.034508445542 0.000020852970 -774.034507652362 0.000000793180 -774.034508902095 -0.000001249733 -774.034508904997 -0.000000002902 -774.034508953502 -0.000000048505 -774.034508955735 -0.000000002232 -774.034508955871 -0.000000000136 -774.034508955902 -0.000000000032 -774.034508955887 0.000000000015 -774.034508956 18 7.707026992392e+02 -4.098787931060e+03 1.408091750546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01557467e+00 5.18277088e-01 -3.24895463e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025468762 -0.077550064 -0.009629299 0.066996107 0.009741149 0.004208262 0.005505845 0.008882974 0.001290690 -0.004870572 0.001958779 0.000278278 0.005074887 0.006483758 0.000132449 -0.010392428 -0.005164803 0.001945472 0.016156043 -0.000844137 -0.008878947 0.006253769 0.011017788 0.000293289 -0.009493932 -0.018221344 -0.002239466 0.001314614 -0.008441239 -0.009623342 0.019731294 0.065758309 0.006843725 0.010745627 0.004691546 0.002408896 -0.057725173 -0.004955408 -0.003567767 0.001803638 0.000717796 0.000487816 -0.004015137 -0.000628612 0.009574458 -0.000221703 -0.001525999 -0.003000769 0.001728250 -0.000144625 0.002499519 -0.004787509 0.013141515 0.002314869 -0.004938862 -0.005010112 -0.000939887 -0.000793417 -0.001238609 -0.000745396 -0.000748211 -0.000866135 0.000122371 0.003758306 -0.001019396 0.000504967 -0.002936975 -0.004311202 -0.001883447 -0.002150448 0.003628910 -0.000752904 -0.002809845 0.005576343 0.002268392 0.000556836 0.000455504 0.000752888 -0.002565200 0.002562870 0.001919207 -0.008668152 -0.007386518 -0.001658814 0.002961110 0.002690963 0.005074493 0.077550064 0.015814038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.049150914384 -774.049162053386 -0.000011139001 -774.049162022064 0.000000031321 -774.049162077381 -0.000000055317 -774.049162082535 -0.000000005154 -774.049162084247 -0.000000001712 -774.049162084361 -0.000000000115 -774.049162084374 -0.000000000013 -774.049162084394 -0.000000000020 -774.049162084 9 7.705616074156e+02 -4.099674401557e+03 1.408602650174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85920 0.96903 0.86971 1.27131 1.04202 1.06417 0.44493 0.24514 0.40491 1.13251 0.85920 0.97112 0.86013 1.02385 1.28789 1.07158 0.23008 0.43472 0.40619 1.15916 0.83104 0.82327 0.71672 0.96735 0.96539 1.16126 0.10398 0.06999 0.41754 1.15913 0.83108 0.82155 0.70601 0.96481 0.97221 1.16647 0.03405 0.08968 0.41315 1.15925 0.83100 0.82623 0.72031 0.96652 0.95470 1.14524 0.09092 0.09001 0.43717 1.15973 0.83036 0.87868 0.76027 0.87241 1.10532 0.95598 -0.07515 0.29556 0.33054 1.15899 0.83145 0.81359 0.72793 0.95356 0.99237 1.22602 0.16510 0.20133 0.54697 1.17410 0.81409 0.74282 0.32825 0.79887 0.92594 0.93957 -0.09040 -0.05368 0.25261 1.17425 0.81406 0.76504 0.30994 0.84980 0.90993 0.84304 -0.07307 0.09151 0.20703 1.17430 0.81428 0.73355 0.65170 0.87505 0.85080 0.91536 0.12666 0.13879 0.10608 1.17448 0.81398 0.78450 0.20644 0.84154 0.88888 0.77820 0.09806 0.07238 0.17298 1.17435 0.81431 0.77905 0.18282 0.87646 0.83201 0.84059 -0.02283 0.20441 0.17642 1.17443 0.81439 0.78541 0.16007 0.86349 0.83844 0.80396 0.04402 0.14591 0.16664 1.17423 0.81436 0.73559 0.70825 0.97240 0.76132 0.96181 0.19651 0.07906 0.21354 1.17424 0.81439 0.72679 0.67724 0.92175 0.91956 0.86893 0.22306 0.20052 0.13111 1.17423 0.81434 0.73535 0.70122 0.87321 0.85658 0.96285 0.12520 0.13910 0.22119 0.51459 0.28105 0.50509 0.20525 0.50318 0.22569 0.50952 0.24677 0.50946 0.24644 0.50795 0.23979 0.50823 0.26523 0.51100 0.27958 0.50390 0.22867 0.50887 0.24416 0.50889 0.24411 0.49134 0.17507 0.48581 0.16995 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 O O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.302933 -0.277273 -0.215689 -0.158141 -0.221353 -0.113704 -0.617319 0.167823 0.108483 -0.386579 0.168557 0.142414 0.203253 -0.617077 -0.657589 -0.603290 0.204366 0.289655 0.271130 0.243707 0.244107 0.252259 0.226534 0.209419 0.267434 0.246976 0.246994 0.333590 0.344244 0.00000 -2.56550389e+00 6.67797030e-01 9.66513163e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5209 1.6974 0.0246 6.7382 -81.3347 -95.7689 -94.7792 -4.3140 0.3943 -1.1808 9.2929 -5.1413 -4.1516 -4.3140 0.3943 -1.1808 -147.2214 49.5610 -1.6643 4.6399 0.9185 -10.8225 8.3049 0.6507 3.8222 1.6015 -2851.2044 -1601.7153 -189.7473 -179.1765 31.6424 -35.4133 -15.4107 24.1769 -3.7082 -602.1120 -532.1325 -295.8213 -2.4313 12.2498 0.6382 0 -774.0491621 4.365E-9 2.328E-5 6.9090252,-3.8224195,-3.0866057,-3.2073387,0.2931381,-0.8779228 C01 [X(C9H13N5O2)] -2.5655039 0.667797 0.0096651 @ -0.000005069 0.000011634 -0.000002825 -0.000087983 -0.000021619 -0.000019083 -0.000027054 -0.000006061 -0.000026108 0.000011153 -0.000005682 -0.000012187 -0.000051874 -0.000036891 -0.000015346 0.000020090 -0.000003073 0.000015590 0.000016261 0.000011307 0.000010912 0.000044783 -0.000008555 -0.000003263 -0.000042196 0.000013155 -0.000012199 0.000002582 0.000008716 0.000031393 0.000028216 0.000002678 0.000006532 -0.000072890 0.000005301 -0.000002073 0.000106293 0.000041708 0.000042826 -0.000006297 -0.000003205 -0.000010853 0.000005431 0.000004994 -0.000028131 0.000013894 0.000022233 -0.000009394 -0.000001454 -0.000007559 -0.000012210 0.000009721 -0.000004900 -0.000000405 -0.000001016 0.000002842 0.000004186 0.000007354 0.000003064 0.000008214 -0.000010100 -0.000003713 0.000003961 -0.000001188 0.000002292 0.000007946 0.000000131 -0.000000584 0.000002871 -0.000003770 -0.000005216 0.000013827 -0.000003036 0.000002531 0.000002590 0.000003655 -0.000001283 0.000002485 0.000003764 0.000006366 0.000002540 0.000033937 -0.000001664 0.000001046 0.000006660 -0.000028816 -0.000002843 210.1285999999999 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000225170 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1285999999999 0 1 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22835.inp" -scrdir="/scratch/" chk=000225170-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 000225170 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000023 0.056352 0.017745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.4610208519 186 436 186 59 59 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 29 29 29 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 0 210.1285999999999 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.722866 0.000000 3.133580 5.472553 0.000000 4.200834 2.348202 3.569925 0.000000 2.378377 2.344957 3.765292 2.413948 0.000000 4.740959 4.811909 2.300883 2.470309 4.119891 0.000000 5.568750 7.085887 2.435924 4.802069 5.894275 2.413735 0.000000 2.424917 4.092099 1.418257 2.434827 2.374792 2.317017 3.569095 0.000000 3.695748 3.590611 2.239935 1.385621 2.741841 1.386315 3.496635 1.403207 0.000000 3.179947 6.637909 1.477248 4.951523 4.630436 3.728518 3.058023 2.581446 3.679090 0.000000 1.276353 3.702818 2.592681 2.925878 1.446974 3.678745 4.940418 1.430156 2.499608 3.231765 0.000000 4.422456 5.750027 1.388284 3.516943 4.527974 1.368790 1.375034 2.239979 2.164250 2.574435 3.649892 0.000000 3.708687 1.266019 4.208700 1.417934 1.420264 3.738120 5.910209 2.826359 2.425498 5.379620 2.565548 4.553299 0.000000 5.675568 2.825735 4.705983 1.474761 3.775565 2.954473 5.352343 3.783905 2.484243 6.160530 4.400499 4.268667 2.501092 0.000000 3.863281 7.360498 2.514727 5.727488 5.375256 4.478534 3.590702 3.489297 4.500429 1.543507 4.031557 3.346036 6.135345 6.891201 0.000000 2.810152 2.729379 5.064802 3.744242 1.480055 5.599937 7.308512 3.744702 4.220954 5.694754 2.503898 5.956516 2.452125 4.953177 6.353257 0.000000 4.078110 7.423389 2.109085 5.616277 5.495674 4.082714 2.867227 3.369539 4.293078 1.107795 4.128040 2.802277 6.164507 6.718776 2.202547 6.583027 0.000000 2.407457 6.450778 2.080153 5.088765 4.258675 4.353236 4.061131 2.667916 3.980121 1.102396 2.817667 3.390121 5.237467 6.428047 2.177106 5.110761 1.787551 0.000000 6.096702 2.305565 5.603317 2.088044 3.926939 4.023215 6.432155 4.522845 3.365306 7.019776 4.856352 5.303620 2.514093 1.099678 7.744919 4.841629 7.634736 7.171606 0.000000 6.147533 3.576187 4.870884 2.123880 4.403432 2.944999 5.208907 4.124601 2.797478 6.317330 4.888544 4.261874 3.222396 1.103072 6.839424 5.616476 6.893611 6.728142 1.807205 0.000000 6.137744 3.589457 4.852186 2.122963 4.404941 2.924434 5.184800 4.116333 2.787031 6.315307 4.881945 4.241629 3.228528 1.102951 7.200436 5.620098 6.705399 6.627842 1.807734 1.791363 0.000000 3.437565 6.851187 2.794784 5.450788 4.872980 4.617569 4.246872 3.348958 4.388780 2.183986 3.637157 3.729143 5.689243 6.664303 1.103046 5.737722 3.110755 2.495169 7.421285 6.589042 7.133634 0.000000 4.378282 8.292712 3.458695 6.755049 6.193357 5.522681 4.409135 4.435259 5.535289 2.182049 4.802289 4.325784 7.076000 7.957929 1.104747 7.033780 2.523867 2.527454 8.796594 7.937027 8.245112 1.786098 0.000000 4.773096 7.745436 2.805550 5.910859 5.970893 4.321630 3.092718 3.914464 4.641067 2.212712 4.721572 3.171369 6.526183 6.901018 1.105344 7.074707 2.598691 3.112178 7.827250 6.696174 7.172592 1.789423 1.791008 0.000000 2.253800 3.807002 5.047752 4.501045 2.088297 6.016420 7.425166 3.897265 4.692484 5.391374 2.486024 6.132016 3.357857 5.827033 5.991731 1.099938 6.283556 4.652543 5.833617 6.446424 6.449490 5.368966 6.528811 6.835110 0.000000 3.577560 2.690121 5.710836 4.063923 2.127973 6.070692 7.878819 4.375245 4.702684 6.381566 3.238545 6.524148 2.730205 5.118866 6.844035 1.102379 7.342549 5.876436 4.869286 5.656832 5.937068 6.098081 7.553162 7.500700 1.811319 0.000000 3.560256 2.704434 5.700161 4.066909 2.128737 6.066899 7.869867 4.371556 4.701363 6.384257 3.229687 6.517262 2.737278 5.122677 7.208272 1.102518 7.171948 5.765103 4.871707 5.937289 5.665811 6.684739 7.879476 7.933020 1.809986 1.786106 0.000000 5.715583 7.834566 2.707256 5.619320 6.417307 3.336443 1.014567 4.043083 4.261391 2.800043 5.299760 2.102570 6.616673 6.290838 3.179391 7.762675 2.372973 3.853308 7.355308 6.165234 6.151935 4.032407 3.805642 2.636760 7.743026 8.368400 8.365464 0.000000 6.443277 7.416983 3.325416 5.074980 6.505619 2.605460 1.015767 4.283908 3.905643 4.069900 5.701022 2.052453 6.319718 5.348066 4.541691 7.960754 3.847280 5.058213 6.447446 5.099693 5.065265 5.151166 5.359933 3.929565 8.180395 8.487507 8.474229 1.757879 0.000000 C9H13N5O2 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 0 210.1285999999999 AuxInfo=1/0/N:15,14,16,10,8,9,11,12,13,7,6,4,5,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1/rA:29O1O1NNNN2NC3C3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4s6s8;s3;s1s5s8;s3s6s7;s2s4s5;s4;s10;s5;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344813 0.4373916 0.2973260 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= 7503 NPrTT= 38601 LenC2= 6919 LenP2D= 23189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.27D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -773.664905600487 -773.233548942171 0.431356658316 -773.792097872109 -0.558548929938 -774.036482779426 -0.244384907317 -774.041345172552 -0.004862393126 -774.048206823252 -0.006861650701 -774.048932767137 -0.000725943885 -774.049068689049 -0.000135921912 -774.049108588202 -0.000039899153 -774.049110405621 -0.000001817419 -774.049158100922 -0.000047695301 -774.049157913861 0.000000187061 -774.049158485700 -0.000000571839 -774.049158554058 -0.000000068357 -774.049158586073 -0.000000032015 -774.049158591350 -0.000000005278 -774.049158591502 -0.000000000152 -774.049158591542 -0.000000000039 -774.049158591537 0.000000000004 -774.049158592 19 7.705616366342e+02 -4.099674527621e+03 1.408602711543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 4.08D+02 1.56D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.20D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 6.32D-01 7.26D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 3.08D-04 1.72D-03. 61 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 4.07D-08 2.85D-05. 13 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 7.23D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 9.93D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.996 -7.330 159.221 4.204 2.400 76.454 336.676 -13.039 347.345 14.863 13.848 119.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1663.500S 2017-12-10T10:56:53.000+01:00 -18.73464 -18.73450 -14.06919 -14.05909 -14.04859 -14.04182 -14.00023 -10.03114 -10.01981 -10.00888 -9.97876 -9.95647 -9.94231 -9.92588 -9.91452 -9.90584 -0.97779 -0.96221 -0.93952 -0.88954 -0.85701 -0.84851 -0.82718 -0.72230 -0.69890 -0.66037 -0.64301 -0.60771 -0.59609 -0.58375 -0.54822 -0.52812 -0.50611 -0.47253 -0.46648 -0.44592 -0.44101 -0.42334 -0.41728 -0.40291 -0.39743 -0.39654 -0.37218 -0.36637 -0.35863 -0.34940 -0.34548 -0.34463 -0.33639 -0.33487 -0.32586 -0.30172 -0.26495 -0.24497 -0.22879 -0.22446 -0.22065 -0.20473 -0.17685 -0.05392 -0.01848 0.00890 0.02528 0.06517 0.07908 0.08471 0.08773 0.08988 0.09595 0.10446 0.10956 0.11633 0.13003 0.13479 0.14724 0.15317 0.15835 0.17333 0.17623 0.17880 0.18540 0.18665 0.19005 0.19916 0.20592 0.20968 0.22791 0.23626 0.23981 0.24367 0.25225 0.25623 0.26290 0.27189 0.27922 0.29019 0.30344 0.31052 0.31683 0.32892 0.33324 0.33781 0.34909 0.34980 0.37214 0.37514 0.38492 0.39302 0.39473 0.41879 0.42535 0.43206 0.43400 0.47148 0.47919 0.48766 0.49573 0.50232 0.52471 0.54025 0.54404 0.55744 0.59962 0.61547 0.62935 0.63464 0.66257 0.68447 0.70424 0.73275 0.75347 0.77681 0.78962 0.79256 0.82544 0.82826 0.84129 0.85804 0.88108 0.89083 0.90085 0.90763 0.92273 0.95473 0.96896 0.97821 0.98324 1.03150 1.04424 1.06360 1.06992 1.08503 1.08766 1.09400 1.11041 1.11816 1.14492 1.15979 1.17221 1.20921 1.24345 1.27703 1.32098 1.37215 1.43478 1.45192 1.48167 1.54765 1.68597 1.73041 22.31559 22.40213 22.46400 22.50730 22.56057 22.57140 22.59487 22.61971 22.71848 31.44387 31.48113 31.50718 31.51023 31.57137 41.56025 41.57577 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 O O N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.302950 -0.277264 -0.215635 -0.158104 -0.221377 -0.113676 -0.617321 0.167782 0.108429 -0.386559 0.168614 0.142405 0.203226 -0.617096 -0.657605 -0.603277 0.204351 0.289653 0.271133 0.243711 0.244112 0.252265 0.226536 0.209417 0.267429 0.246975 0.246995 0.333587 0.344245 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 O O N N N N N C C C C C C C C C -0.302950 -0.277264 -0.215635 -0.158104 -0.221377 -0.113676 0.060512 0.167782 0.108429 0.107446 0.168614 0.142405 0.203226 0.141859 0.030613 0.158121 0.00000 -2.55344116e+00 7.11844289e-01 -3.49423262e-02 1.89996145e+02 -7.32954358e+00 1.59220612e+02 4.20366903e+00 2.39975838e+00 7.64539810e+01 -10.4988 -8.6676 -0.0006 -0.0005 0.0004 3.8007 31.4937 52.9545 81.7363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1331 52.9343 81.7351 91.5011 113.3389 117.4789 125.5476 170.9170 176.7889 211.1983 227.1703 240.9303 282.8642 298.8195 315.2642 325.1459 350.9016 382.0980 397.3370 411.4952 433.1540 455.4422 495.4988 523.2498 622.1537 646.8757 697.5179 699.9968 704.6685 728.8661 757.8518 777.4270 805.7077 946.3080 957.4992 978.5199 1017.6750 1038.0873 1059.6877 1085.5786 1129.4238 1132.1827 1174.2350 1194.7459 1223.1806 1227.6256 1268.1290 1278.3075 1310.8003 1355.3413 1385.8429 1393.1129 1409.3115 1426.0693 1435.5977 1461.7970 1466.9957 1473.9328 1477.5844 1478.4467 1479.1734 1486.1229 1502.8670 1543.1723 1580.4471 1608.9634 1646.2488 1652.2479 2988.6558 2992.0841 3005.5546 3009.1740 3071.4640 3090.2767 3094.0268 3099.9905 3102.9028 3134.8600 3137.2714 3577.9782 3723.8402 2.5268 3.8180 3.1468 1.1067 1.4082 2.8320 3.4665 2.7621 1.6955 2.0418 1.2313 7.0881 2.3260 2.8444 4.6141 4.4600 3.8741 8.9750 5.3720 5.7660 1.5166 2.3749 5.3824 7.0948 3.7818 8.6872 10.6133 6.5178 10.9389 11.0304 3.2305 2.7464 1.7421 3.2142 3.1087 2.6472 2.3365 2.7455 2.3960 2.0351 1.3018 1.2980 2.1415 3.6744 4.0149 3.0192 6.0250 2.2704 2.2846 1.4800 2.7464 1.2252 1.3734 1.3799 2.4357 1.5384 1.0772 1.0453 1.0878 1.0430 1.1296 1.1027 2.2377 3.8681 2.4126 4.2160 3.0718 9.1364 1.0378 1.0649 1.0335 1.0327 1.0985 1.0988 1.1024 1.1021 1.1012 1.1022 1.1011 1.0451 1.1050 0.0014 0.0063 0.0124 0.0055 0.0107 0.0230 0.0322 0.0475 0.0312 0.0537 0.0374 0.2424 0.1097 0.1496 0.2702 0.2778 0.2811 0.7720 0.4997 0.5752 0.1676 0.2902 0.7786 1.1445 0.8625 2.1418 3.0424 1.8817 3.2003 3.4525 1.0932 0.9780 0.6663 1.6959 1.6792 1.4934 1.4257 1.7432 1.5852 1.4130 0.9784 0.9803 1.7397 3.0902 3.5392 2.6808 5.7087 2.1859 2.3128 1.6018 3.1077 1.4010 1.6072 1.6534 2.9576 1.9369 1.3658 1.3380 1.3993 1.3432 1.4562 1.4349 2.9778 5.4273 3.5505 6.4306 4.9049 14.6952 5.4614 5.6168 5.5007 5.5097 6.1056 6.1826 6.2177 6.2401 6.2468 6.3819 6.3853 7.8826 9.0278 0.0813 0.0630 0.9783 0.1445 1.4987 2.6223 0.0611 17.8157 9.2722 6.7437 113.9938 1.4732 2.0796 6.4147 5.6086 8.4784 9.2962 13.7952 21.5879 17.3950 121.7684 36.7101 23.5928 1.8492 1.7279 3.5942 0.5655 12.2926 8.3830 20.2847 0.5142 0.5462 12.8434 1.0326 53.4319 14.3687 9.3895 54.9243 8.5457 8.2706 0.3187 0.1811 1.1029 71.3220 37.4098 5.8615 59.8862 21.7205 16.0802 35.2527 24.7461 28.4462 6.0099 57.7040 152.5721 110.4938 44.8486 16.5637 33.0005 16.2915 26.8204 75.0486 114.4082 165.5165 17.6188 694.9351 438.9645 319.1153 22.5834 47.4023 39.7314 32.4116 10.4221 24.5847 19.5855 19.6553 19.0084 0.7329 0.4854 132.2294 47.3008 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 0.02 -0.02 -0.03 0.02 -0.02 0.04 -0.04 0.00 0.00 -0.01 -0.03 -0.01 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