Gaussian 09 GINC-KIMIK2069 CBGUSER 000031447 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1326.inp" -scrdir="/scratch/" chk=000031447.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031447 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 10 12 13 26 27 5 6 14 15 7 16 17 8 18 19 9 10 20 21 22 11 23 24 12 25 13 1.2444 1.352 1.3519 1.3926 1.0151 1.0146 1.5302 1.5286 1.0973 1.0976 1.5072 1.0977 1.0977 1.5204 1.0962 1.0963 1.3803 1.3753 1.0947 1.0947 1.0944 1.3904 1.0859 1.0851 1.3856 1.0848 1.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 26 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 9 6 6 6 20 20 21 7 7 11 2 2 7 9 9 12 2 2 11 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 26 27 27 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 11 23 23 7 24 24 12 25 25 11 13 13 3 12 12 116.3686 122.0908 120.9386 116.9705 111.243 109.9541 109.7963 109.6027 109.4406 106.6959 111.7002 110.1031 110.1407 109.5445 109.3652 105.8141 111.5116 109.8328 109.8843 109.2418 109.033 107.2348 120.304 120.3579 119.338 110.9861 111.0121 110.264 108.3052 108.0849 108.0825 119.0213 121.2898 119.6888 123.3235 114.7649 121.9115 117.9065 119.6996 122.3939 124.0421 115.7011 120.2568 120.7345 121.48 117.7792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 26 26 27 27 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 10 10 5 5 9 9 7 7 23 23 9 9 25 25 2 2 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 24 11 13 1 12 1 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 11 23 11 23 2 24 2 24 12 25 12 25 2 13 2 13 1 3 1 3 -0.0024 -179.8919 -0.0009 -179.9755 179.4865 0.3828 -0.4682 -179.5719 -178.5256 59.5317 -56.785 59.868 -62.0746 -178.3913 -57.2305 -179.1731 64.5102 178.3354 -60.4181 57.3173 -59.8537 61.3928 179.1282 56.8325 178.079 -64.1856 -89.9471 90.003 32.3165 -147.7334 147.866 -32.184 60.1642 -60.346 179.9022 -61.4257 178.0641 58.3123 -178.3223 61.1675 -58.5843 179.9512 0.0625 0.0006 -179.8881 -179.948 -0.0662 0.0025 179.8843 -0.0035 -179.9858 179.8869 -0.0953 0.0038 179.9773 179.9855 -0.041 -179.1213 -0.0247 0.903 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5111 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.23D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00353 0.00378 0.00496 0.01397 0.01692 0.01789 0.01837 0.01995 0.02226 0.02248 0.02271 0.02314 0.02333 0.02386 0.03535 0.03596 0.04158 0.04714 0.04833 0.04875 0.05515 0.05559 0.05606 0.08223 0.08365 0.09070 0.12212 0.12246 0.12692 0.12835 0.13604 0.15989 0.16000 0.16008 0.16016 0.16045 0.16198 0.20714 0.21852 0.22097 0.22509 0.23512 0.24088 0.24768 0.24875 0.25525 0.28550 0.29560 0.29762 0.30712 0.31850 0.33932 0.33944 0.33981 0.34000 0.34089 0.34109 0.34281 0.34298 0.34355 0.35291 0.35369 0.35443 0.38382 0.44003 0.45122 0.45493 0.45768 0.46492 0.48426 0.49939 0.53651 0.55939 0.79599 RFO step: Lambda=-4.87766478D-09. 1 2 3 0.00255749 0.00000259 0.00000000 0.00000163 0.00000002 0.00000002 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 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 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 2.40073 2.57085 2.58861 2.59940 1.93376 1.92300 2.93962 2.92013 2.09536 2.09475 2.86627 2.09415 2.09282 2.91760 2.09616 2.09592 2.68316 2.68493 2.09030 2.09029 2.08867 2.66318 2.07198 2.07347 2.66989 2.06654 2.86091 2.05670 2.05677 2.09242 2.13400 1.96667 1.90682 1.90542 1.91241 1.91389 1.85527 1.96325 1.89607 1.89929 1.91911 1.91880 1.86449 1.96534 1.90671 1.90685 1.91329 1.91295 1.85543 2.12645 2.11486 2.04138 1.93743 1.93744 1.94432 1.87881 1.88162 1.88154 2.09361 2.09098 2.09858 2.16371 2.02472 2.09475 2.06970 2.14579 2.06770 2.14123 2.04888 2.09307 2.17512 2.12809 1.97997 -0.00238 3.13719 -0.00444 3.13994 -3.14063 0.00193 0.00042 -3.14020 3.13233 1.00359 -1.02026 1.00225 -1.12648 3.13285 -1.01989 3.13456 1.11071 3.14047 -1.01248 1.01058 -1.01580 1.11443 3.13750 1.01429 -3.13867 -1.11560 -1.37243 1.73460 0.74319 -2.43297 2.79125 -0.38491 1.04278 -1.04622 3.13992 -1.08372 3.11046 1.01342 -3.11396 1.08022 -1.01682 3.10391 -0.04327 -0.00450 3.13150 -3.10187 0.04183 0.00678 -3.13271 -0.00164 3.13812 -3.13762 0.00214 0.00642 -3.13803 -3.13342 0.00531 3.14104 -0.00149 0.00216 -3.14037 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00005 0.00008 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00011 0.00010 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00000 0.00000 -0.00006 -0.00008 -0.00001 -0.00002 -0.00030 -0.00025 -0.00027 -0.00027 -0.00022 -0.00024 -0.00025 -0.00020 -0.00022 0.00010 0.00007 0.00011 0.00007 0.00004 0.00009 0.00007 0.00005 0.00009 0.00405 0.00402 0.00397 0.00394 0.00397 0.00394 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 0.00001 0.00003 0.00003 0.00006 0.00003 -0.00008 -0.00001 -0.00011 -0.00005 -0.00001 -0.00007 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00015 -0.00013 -0.00015 -0.00013 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00014 0.00016 0.00002 0.00004 -0.00009 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 0.00007 0.00002 0.00004 0.00000 0.00006 0.00002 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00005 -0.00003 0.00000 0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00001 0.00004 0.00010 0.00007 0.00005 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00004 -0.00002 0.00004 0.00001 -0.00003 -0.00008 0.00009 0.00004 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00012 0.00011 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00012 0.00000 -0.00005 0.00008 0.00009 0.00001 0.00002 -0.00039 -0.00036 -0.00036 -0.00037 -0.00034 -0.00035 -0.00035 -0.00032 -0.00032 -0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00411 0.00404 0.00402 0.00394 0.00403 0.00395 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00006 0.00009 -0.00006 0.00001 -0.00014 -0.00006 0.00001 -0.00009 -0.00003 0.00004 0.00009 -0.00002 0.00004 -0.00005 -0.00006 -0.00010 -0.00011 2.40073 2.57087 2.58859 2.59941 1.93377 1.92299 2.93960 2.92015 2.09537 2.09474 2.86627 2.09418 2.09281 2.91759 2.09617 2.09591 2.68318 2.68489 2.09030 2.09028 2.08867 2.66315 2.07199 2.07347 2.66992 2.06653 2.86087 2.05670 2.05674 2.09244 2.13401 1.96671 1.90681 1.90538 1.91239 1.91393 1.85527 1.96322 1.89599 1.89938 1.91915 1.91878 1.86449 1.96529 1.90672 1.90688 1.91330 1.91294 1.85545 2.12633 2.11497 2.04140 1.93740 1.93741 1.94433 1.87883 1.88163 1.88155 2.09360 2.09099 2.09859 2.16371 2.02472 2.09475 2.06971 2.14581 2.06767 2.14122 2.04889 2.09307 2.17511 2.12809 1.97998 -0.00241 3.13731 -0.00444 3.13989 -3.14055 0.00201 0.00043 -3.14019 3.13194 1.00323 -1.02063 1.00188 -1.12683 3.13250 -1.02024 3.13424 1.11038 3.14047 -1.01251 1.01061 -1.01581 1.11440 3.13751 1.01428 -3.13869 -1.11558 -1.36831 1.73864 0.74720 -2.42903 2.79528 -0.38095 1.04277 -1.04622 3.13991 -1.08372 3.11047 1.01342 -3.11399 1.08021 -1.01684 3.10387 -0.04327 -0.00447 3.13157 -3.10178 0.04176 0.00680 -3.13285 -0.00170 3.13813 -3.13771 0.00211 0.00647 -3.13794 -3.13344 0.00535 3.14099 -0.00154 0.00206 -3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008190 0.002558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.330963e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 10 12 13 26 27 5 6 14 15 7 16 17 8 18 19 9 10 20 21 22 11 23 24 12 25 13 1.2704 1.3604 1.3698 1.3755 1.0233 1.0176 1.5556 1.5453 1.1088 1.1085 1.5168 1.1082 1.1075 1.5439 1.1092 1.1091 1.4199 1.4208 1.1061 1.1061 1.1053 1.4093 1.0964 1.0972 1.4128 1.0936 1.5139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 13 26 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 9 6 6 6 20 20 21 7 7 11 2 2 7 9 9 12 2 2 11 1 1 3 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 26 27 27 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 11 23 23 7 24 24 12 25 25 11 13 13 3 12 12 117.8402 117.8442 119.8869 122.269 112.6821 109.2527 109.1726 109.5731 109.658 106.299 112.4859 108.6368 108.8214 109.957 109.9391 106.8274 112.606 109.2464 109.2546 109.6237 109.6041 106.3081 121.8369 121.1725 116.9627 111.0064 111.007 111.401 107.6478 107.809 107.8044 119.9551 119.8044 120.2397 123.9717 116.0076 120.0206 118.5849 122.9446 118.4704 122.6836 117.3922 119.9239 124.6255 121.9306 113.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 26 26 27 27 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 5 5 10 10 5 5 9 9 7 7 23 23 9 9 25 25 2 2 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 10 10 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 24 11 13 1 12 1 12 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 11 23 11 23 2 24 2 24 12 25 12 25 2 13 2 13 1 3 1 -0.1364 179.7476 -0.2546 179.9054 -179.9449 0.1104 0.0242 -179.9205 179.4691 57.5016 -58.4568 57.4248 -64.5428 179.4988 -58.4353 179.5972 63.6388 179.9359 -58.011 57.902 -58.2008 63.8523 179.7653 58.1145 -179.8325 -63.9194 -78.6343 99.3854 42.5815 -139.3987 159.9268 -22.0535 59.7471 -59.944 179.9043 -62.0925 178.2165 58.0647 -178.4168 61.8922 -58.2596 177.8411 -2.479 -0.258 179.422 -177.7239 2.3965 0.3887 -179.4909 -0.0939 179.8011 -179.7725 0.1226 0.3681 -179.7958 -179.5317 0.3043 179.9684 -0.0852 0.1239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.525017 0.000000 2.293332 2.688147 0.000000 7.136805 4.534117 7.094527 0.000000 6.436523 3.768221 6.398682 1.530199 0.000000 8.633015 5.946042 8.562272 1.528640 2.524537 0.000000 4.946395 2.400476 4.941820 2.513739 1.507249 3.867465 0.000000 9.510829 6.924628 9.430459 2.520476 3.878221 1.520391 5.033508 0.000000 4.190881 2.795307 4.814200 3.332978 2.505324 4.686494 1.380317 5.764401 0.000000 4.647112 1.351983 4.040002 3.330522 2.501714 4.665633 1.375304 5.730498 2.378440 0.000000 2.804164 2.417612 3.706771 4.545866 3.776593 5.980443 2.387640 6.971654 1.390449 2.728770 0.000000 2.355295 1.351881 2.436349 4.987552 4.215514 6.464012 2.708667 7.431342 2.378408 2.297603 1.385641 0.000000 1.244445 2.375213 1.392610 6.392303 5.667210 7.886305 4.160887 8.790481 3.719234 3.608469 2.461550 1.452784 0.000000 6.883195 4.766032 7.139934 1.097303 2.166015 2.160166 2.763365 2.761203 3.133922 3.748427 4.298783 4.947212 6.295312 0.000000 7.060669 4.243053 6.738506 1.097578 2.164211 2.158300 2.740424 2.734917 3.719710 3.113124 4.719686 4.884741 6.211172 1.760899 0.000000 6.771896 4.495869 7.017841 2.168171 1.097655 2.767906 2.140933 4.188165 2.648849 3.340185 4.009848 4.712721 6.146779 2.517503 3.074498 0.000000 6.984731 3.973522 6.645561 2.168705 1.097730 2.746827 2.138709 4.157179 3.343076 2.643206 4.485609 4.680722 6.095127 3.075976 2.531903 1.751166 0.000000 8.906046 6.452843 9.055957 2.162306 2.769912 1.096238 4.174858 2.147528 4.782720 5.184260 6.149370 6.819301 8.258612 2.501641 3.066308 2.560350 3.087746 0.000000 9.035872 6.064419 8.733549 2.162986 2.746018 1.096271 4.143929 2.144879 5.173436 4.730087 6.440439 6.763471 8.185403 3.068174 2.518568 3.083297 2.511147 1.765133 0.000000 9.366083 7.118620 9.505391 2.781460 4.207642 2.168440 5.204250 1.094705 5.696217 6.021687 6.857979 7.447399 8.763144 2.570622 3.087869 4.417347 4.727064 2.504745 3.064136 0.000000 9.491405 6.767353 9.198199 2.783272 4.191494 2.168732 5.179592 1.094659 6.030183 5.633736 7.122267 7.396915 8.694878 3.129486 2.544179 4.740337 4.369227 3.066161 2.500310 1.774653 0.000000 10.549672 7.905824 10.456702 3.471089 4.677793 2.159172 5.956031 1.094444 6.704271 6.666342 7.960035 8.442855 9.823266 3.761267 3.742309 4.856427 4.821746 2.473825 2.472397 1.772011 1.771947 0.000000 4.869809 3.881177 5.792158 3.420186 2.730480 4.587309 2.154385 5.638737 1.085894 3.373160 2.146665 3.367418 4.603171 3.009691 4.059123 2.479323 3.695316 4.457359 5.212646 5.444114 6.081495 6.513856 0.000000 5.558801 2.057771 4.591555 3.428014 2.737101 4.562177 2.155617 5.588240 3.377097 1.085115 3.812869 3.258570 4.432565 4.094887 3.011129 3.701426 2.483861 5.217842 4.401799 6.054151 5.363198 6.455959 4.294084 0.000000 2.551462 3.400550 4.099602 5.351877 4.648829 6.746721 3.371421 7.685327 2.145836 3.813510 1.084752 2.169608 2.720007 4.941074 5.607186 4.712987 5.432088 6.808890 7.297997 7.450432 7.903071 8.665371 2.465725 4.897450 0.000000 3.212089 2.354096 1.015100 6.792640 6.113231 8.205727 4.748749 9.069849 4.909453 3.637574 4.022715 2.643443 2.114667 6.977471 6.339338 6.836207 6.220545 8.779316 8.271011 9.247783 8.765082 10.069573 5.958571 3.975168 4.631248 0.000000 2.558031 3.701838 1.014625 8.086416 7.408131 9.562470 5.943215 10.400805 5.741025 5.053358 4.551321 3.370705 2.102784 8.096471 7.712311 8.009044 7.657112 10.056929 9.741631 10.449296 10.145758 11.436093 6.678478 5.575305 4.783216 1.730352 0.000000 2.5019533 0.2901652 0.2781014 -9.93812 -9.92635 -9.92311 -9.91789 -9.90600 -9.89843 -9.89365 -9.88179 -0.95093 -0.88946 -0.81055 -0.76850 -0.73519 -0.71822 -0.66823 -0.61164 -0.58995 -0.56394 -0.53349 -0.52959 -0.49194 -0.46835 -0.45002 -0.42859 -0.41760 -0.40364 -0.39990 -0.38612 -0.37260 -0.36690 -0.35779 -0.34775 -0.33699 -0.32637 -0.31390 -0.30469 -0.29203 -0.29013 -0.26869 -0.24086 -0.22648 -0.21702 -0.19513 -0.08135 -0.06246 0.02149 0.07447 0.08076 0.08493 0.09642 0.10377 0.11775 0.12157 0.12758 0.13834 0.14671 0.15581 0.15878 0.16491 0.17455 0.18116 0.18415 0.18844 0.19501 0.20494 0.22023 0.22850 0.23877 0.24854 0.26022 0.26348 0.26894 0.27460 0.28294 0.28945 0.29967 0.30625 0.32011 0.32787 0.33182 0.33749 0.34779 0.36455 0.36800 0.38221 0.38937 0.39624 0.40154 0.41862 0.42559 0.43460 0.44606 0.45945 0.48923 0.49678 0.50773 0.51408 0.52514 0.53888 0.57690 0.58057 0.60532 0.61929 0.64670 0.65944 0.66767 0.68506 0.71657 0.73837 0.79485 0.79703 0.81342 0.85046 0.85288 0.89286 0.92197 0.93494 0.95311 0.96975 0.97084 0.99174 1.00416 1.02867 1.04889 1.05752 1.08118 1.10106 1.11003 1.12222 1.13887 1.19181 1.20795 1.22281 1.27741 1.31870 1.37113 1.41179 1.44444 1.49862 1.69489 22.31866 22.46107 22.52068 22.55585 22.61328 22.63200 22.66116 22.67434 22.68635 22.77732 31.47273 31.54367 41.56906 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72239 -14.00972 -14.00296 -9.99319 -9.94429 -9.93812 -9.92635 -9.92311 -9.91789 -9.90600 -9.89843 -9.89365 -9.88179 -0.95093 -0.88946 -0.81055 -0.76850 -0.73519 -0.71822 -0.66823 -0.61164 -0.58995 -0.56394 -0.53349 -0.52959 -0.49194 -0.46835 -0.45002 -0.42859 -0.41760 -0.40364 -0.39990 -0.38612 -0.37260 -0.36690 -0.35779 -0.34775 -0.33699 -0.32637 -0.31390 -0.30469 -0.29203 -0.29013 -0.26869 -0.24086 -0.22648 -0.21702 -0.19513 -0.08135 -0.06246 0.02149 0.07447 0.08076 0.08493 0.09642 0.10377 0.11775 0.12157 0.12758 0.13834 0.14671 0.15581 0.15878 0.16491 0.17455 0.18116 0.18415 0.18844 0.19501 0.20494 0.22023 0.22850 0.23877 0.24854 0.26022 0.26348 0.26894 0.27460 0.28294 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-0.36621 1.05841 0.31691 -0.62169 -0.59145 -0.36853 -0.25849 -0.25744 0.16999 0.19303 0.53222 0.05949 0.05659 -0.14398 0.11701 0.22561 0.15250 -0.79659 -0.47167 0.42279 0.01986 -0.27159 -0.01169 0.02257 0.01208 -0.01898 -0.00500 -0.04185 0.01407 0.00425 -0.00948 -0.01330 -0.01999 -0.00652 -0.01257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13246 0.85926 0.96980 0.84492 1.23251 1.13506 1.03222 0.37610 0.30325 0.37272 1.15973 0.83030 0.88606 0.74737 0.99859 1.10833 0.83166 0.00547 0.20319 0.26281 1.15912 0.83128 0.82615 0.72992 0.99999 0.97807 1.16323 0.22537 0.19405 0.52384 1.17428 0.81422 0.72913 0.59497 0.86787 0.92778 0.87453 0.05896 0.22063 0.10940 1.17422 0.81413 0.72194 0.69615 0.86552 0.93923 0.89359 0.07982 0.23766 0.14146 1.17426 0.81427 0.72637 0.58897 0.86337 0.92494 0.88821 0.06451 0.19885 0.10986 1.17434 0.81387 0.76171 0.34353 0.92268 0.93519 0.76191 -0.19308 -0.25025 0.17129 1.17421 0.81434 0.72633 0.67177 0.91064 0.92426 0.88945 0.19945 0.22855 0.15964 1.17435 0.81396 0.75489 0.54344 0.93286 0.94858 0.75818 0.05125 0.17384 0.21921 1.17433 0.81398 0.76237 0.53047 0.87712 0.97013 0.77759 0.23582 0.21872 0.22209 1.17433 0.81401 0.75722 0.50619 0.93165 0.95881 0.74996 0.05120 0.12969 0.20355 1.17430 0.81391 0.77350 0.35035 0.91904 0.90317 0.80225 -0.01342 0.03961 0.20634 1.17450 0.81397 0.79637 0.19446 0.91545 0.84448 0.75349 0.14760 0.03447 0.15981 0.51802 0.26863 0.51777 0.26758 0.51684 0.26730 0.51661 0.27138 0.51922 0.27707 0.51923 0.27745 0.51532 0.27076 0.51528 0.27078 0.51577 0.26313 0.51960 0.22304 0.52270 0.21379 0.51178 0.19962 0.48670 0.17426 0.49231 0.18286 4.1085 1.4577 -0.8773 4.4468 -82.0212 -72.9123 -80.1818 -12.1020 0.1767 1.5984 -3.6494 5.4595 -1.8101 -12.1020 0.1767 1.5984 -17.9514 -2.2379 -4.9842 -16.5130 62.0486 -10.5846 -11.1441 -0.4660 -2.9376 -9.6440 -4506.9104 -404.5591 -275.2477 -302.3057 -40.9555 -23.6722 0.2605 -25.2947 -4.4615 -794.2677 -828.6412 -122.0102 40.6968 -11.5142 2.1002 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 0 164.11979999999994 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632448 0.000000 2.343493 2.691812 0.000000 7.275879 4.676603 7.213061 0.000000 6.606609 3.831561 6.466617 1.555581 0.000000 8.797494 6.107772 8.703935 1.545268 2.581003 0.000000 5.106850 2.455532 5.002748 2.554443 1.516765 3.931202 0.000000 9.654761 7.144429 9.616877 2.570158 3.960156 1.543926 5.124562 0.000000 4.301035 2.828124 4.842488 3.319808 2.566840 4.714995 1.419868 5.765839 0.000000 4.770348 1.360437 4.051969 3.495679 2.559339 4.843090 1.420804 5.974120 2.421589 0.000000 2.894337 2.441879 3.719313 4.565915 3.852751 6.034016 2.449580 6.998371 1.409296 2.768145 0.000000 2.437288 1.369835 2.416841 5.090603 4.309848 6.593232 2.794278 7.573507 2.426435 2.338342 1.412845 0.000000 1.270412 2.465093 1.375541 6.552744 5.823072 8.072502 4.308015 8.984693 3.818318 3.713107 2.534193 1.513928 0.000000 6.967009 4.890299 7.234388 1.108818 2.187876 2.182969 2.781474 2.802641 3.051628 3.899529 4.256957 5.012754 6.412892 0.000000 7.181767 4.414769 6.872786 1.108496 2.186597 2.183825 2.787961 2.803161 3.683625 3.317195 4.714450 4.982385 6.366443 1.774301 0.000000 6.981435 4.552955 7.094816 2.179375 1.108178 2.793692 2.162414 4.233749 2.771352 3.377107 4.139506 4.832025 6.327034 2.535869 3.093171 0.000000 7.183353 4.024209 6.711597 2.181268 1.107474 2.803883 2.161656 4.240953 3.447557 2.670559 4.598621 4.787885 6.266754 3.095274 2.530765 1.779080 0.000000 9.068093 6.572855 9.166828 2.179059 2.805024 1.109242 4.213399 2.182760 4.818460 5.311109 6.208482 6.933045 8.429536 2.536361 3.096554 2.559935 3.128209 0.000000 9.235382 6.227962 8.885241 2.179071 2.804238 1.109114 4.218386 2.182411 5.242603 4.900114 6.531814 6.912166 8.395388 3.096030 2.537971 3.113112 2.570521 1.775241 0.000000 9.469429 7.329377 9.677725 2.835555 4.283906 2.198102 5.282669 1.106140 5.658413 6.260302 6.845040 7.566184 8.928505 2.615070 3.163051 4.459135 4.806499 2.549091 3.108532 0.000000 9.632991 7.021790 9.412052 2.837105 4.284267 2.198105 5.288167 1.106135 6.027507 5.915155 7.143300 7.549018 8.898312 3.165761 2.617518 4.800458 4.461986 3.108791 2.547427 1.785763 0.000000 10.715630 8.135434 10.656600 3.533813 4.777444 2.202430 6.062547 1.105275 6.736180 6.915790 8.013889 8.603772 10.036615 3.818431 3.820034 4.918207 4.928596 2.528726 2.529589 1.786903 1.786848 0.000000 4.985014 3.924553 5.833502 3.338291 2.785835 4.551956 2.183072 5.540536 1.096444 3.424264 2.178234 3.426817 4.708884 2.825532 3.951198 2.630946 3.810733 4.448984 5.237630 5.287735 5.971839 6.454745 0.000000 5.698928 2.088971 4.624847 3.649223 2.777113 4.790386 2.186900 5.925963 3.426261 1.097234 3.864829 3.314416 4.553909 4.310896 3.319992 3.692395 2.451436 5.365335 4.607337 6.392744 5.768794 6.789829 4.348124 0.000000 2.555862 3.408745 4.060841 5.380818 4.765682 6.813229 3.460312 7.695710 2.204142 3.859858 1.093564 2.159876 2.712163 4.899369 5.590302 4.908935 5.589446 6.901199 7.408977 7.410735 7.890550 8.708419 2.556367 4.955711 0.000000 3.230456 2.218366 1.023304 6.809273 6.041888 8.246536 4.667798 9.186126 4.803273 3.512195 3.912919 2.503078 2.062560 6.977586 6.397149 6.757089 6.141587 8.771402 8.317968 9.355395 8.931188 10.196249 5.865852 3.888390 4.493207 0.000000 2.609567 3.706054 1.017605 8.208298 7.482491 9.706128 6.013073 10.587680 5.786939 5.065195 4.585901 3.366498 2.079087 8.198970 7.844047 8.098311 7.724535 10.174532 9.891806 10.625462 10.355712 11.636040 6.741161 5.599849 4.768788 1.787339 0.000000 2.4056630 0.2792042 0.2681187 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5084 LenP2D= 17150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.31D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.153774031507 -573.122091632767 0.031682398740 -573.321948898875 -0.199857266108 -573.361573821195 -0.039624922320 -573.446676827103 -0.085103005908 -573.450595601918 -0.003918774815 -573.451137217495 -0.000541615577 -573.451268405323 -0.000131187827 -573.451274646406 -0.000006241084 -573.451283257588 -0.000008611181 -573.451283272527 -0.000000014939 -573.451283489650 -0.000000217123 -573.451283526159 -0.000000036509 -573.451283565342 -0.000000039183 -573.451283566599 -0.000000001257 -573.451283566728 -0.000000000128 -573.451283566733 -0.000000000005 -573.451283567 17 5.714441643101e+02 -2.820562207702e+03 9.332873223601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61641681e+00 5.73502909e-01 -3.45138270e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021232197 -0.035296796 0.007556328 0.005227010 0.011450385 -0.001800972 0.007278590 0.002659504 -0.002484456 0.004529608 0.000430080 -0.004787364 -0.006928470 0.000920430 -0.002663803 -0.000861453 0.000238796 0.004025099 0.039553434 -0.005807013 -0.013539106 0.005789778 -0.000106291 0.000727421 -0.007257106 -0.019928610 0.004417632 -0.016792926 0.028091537 0.002447506 0.004017498 -0.020582225 0.001476449 -0.000605405 0.014251324 -0.001628051 -0.029526515 0.030476511 0.005878083 -0.001931451 -0.005171877 0.004362113 -0.002241203 0.005440592 0.003585520 0.002595704 -0.005923857 -0.001688265 0.003091701 0.006006101 -0.002217965 0.001102797 -0.005990934 -0.005343707 0.000209314 0.005062928 -0.006340669 -0.000427137 -0.004822420 0.005449991 -0.000992878 0.005705281 0.004447491 0.007840589 0.000429874 0.000762757 0.004661096 -0.004810234 -0.001340186 0.006106897 0.005636810 -0.002488492 -0.008598795 -0.000668645 0.001886810 0.008974622 -0.000300262 -0.002193616 -0.003583102 -0.007390989 0.001493451 0.039553434 0.010417801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.464539702501 -573.464608632429 -0.000068929928 -573.464608825193 -0.000000192764 -573.464608884397 -0.000000059204 -573.464608995480 -0.000000111082 -573.464609002926 -0.000000007446 -573.464609003250 -0.000000000324 -573.464609003364 -0.000000000114 -573.464609003361 0.000000000003 -573.464609003 9 5.705883393680e+02 -2.795180786357e+03 9.210997844419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727604 -14.014655 -14.010710 -9.999526 -9.951583 -9.945991 -9.936037 -9.930339 -9.922971 -9.913560 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0.05295 -0.19414 -0.07807 -0.02765 0.09775 -0.19348 -0.00745 0.11378 -0.01097 -0.28757 -0.07493 0.00773 0.41038 -0.27350 -0.77780 -0.94757 -0.06926 -1.09549 -1.18570 -0.21030 -0.92183 -0.85247 1.03410 0.45893 -0.66107 0.13633 -0.49567 -0.79815 -0.56025 0.38039 -0.26853 -0.18032 0.11967 0.06406 -0.49781 0.33879 0.06426 -0.19825 0.04088 0.36753 0.09491 0.83567 0.39546 0.35543 -0.08696 -0.29486 -0.01616 0.02516 0.01917 0.02075 -0.03121 0.02630 -0.00175 0.00289 -0.01725 -0.00889 -0.02131 -0.01041 -0.01614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13252 0.85920 0.97307 0.85547 1.23177 1.10799 1.03606 0.39264 0.30721 0.37546 1.15973 0.83034 0.88226 0.75668 0.99635 1.09423 0.84078 0.03455 0.20765 0.25845 1.15912 0.83128 0.82688 0.72948 1.00625 0.98618 1.15105 0.22622 0.19969 0.50248 1.17433 0.81424 0.72765 0.61015 0.85776 0.92241 0.86433 0.05848 0.22028 0.11123 1.17425 0.81416 0.72021 0.70816 0.85631 0.93492 0.88659 0.07801 0.23673 0.14262 1.17431 0.81430 0.72480 0.60716 0.85304 0.91838 0.87936 0.06507 0.18977 0.11402 1.17443 0.81395 0.75946 0.39755 0.90781 0.91000 0.75478 -0.17548 -0.23389 0.16470 1.17426 0.81437 0.72466 0.68649 0.90256 0.91854 0.87966 0.19958 0.23092 0.16137 1.17441 0.81402 0.75461 0.55993 0.92026 0.93108 0.75551 0.05311 0.16150 0.21713 1.17440 0.81404 0.76215 0.55152 0.86418 0.94917 0.77578 0.22497 0.21313 0.23172 1.17438 0.81405 0.75705 0.52667 0.91766 0.94415 0.75278 0.03426 0.12916 0.21272 1.17440 0.81398 0.76882 0.41189 0.90287 0.88205 0.78769 -0.00089 0.03022 0.19829 1.17455 0.81406 0.79344 0.21192 0.89483 0.84259 0.74776 0.15113 0.03822 0.16272 0.51377 0.28024 0.51300 0.27728 0.51114 0.27811 0.51246 0.28093 0.51383 0.28999 0.51391 0.28794 0.51069 0.27723 0.51063 0.27653 0.51103 0.26975 0.51462 0.23824 0.51709 0.22976 0.50727 0.21121 0.47770 0.16850 0.48930 0.18202 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.271387 -0.061032 -0.618633 -0.360866 -0.551972 -0.340209 0.526695 -0.692396 -0.341555 -0.561066 -0.262880 0.030672 0.168799 0.205994 0.209728 0.210753 0.206604 0.196175 0.198151 0.212082 0.212841 0.219216 0.247142 0.253147 0.281514 0.353805 0.328678 0.00000 1.62072286e+00 6.68507745e-01 -4.17396511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1195 1.6992 -1.0609 4.5807 -81.1738 -74.0152 -80.9907 -12.6909 1.4194 1.3403 -2.4472 4.7114 -2.2642 -12.6909 1.4194 1.3403 -13.6455 -2.5619 -6.0638 -12.4523 65.5817 -15.5246 -6.5949 0.4524 -4.1036 -10.1794 -4632.1323 -411.3510 -302.4989 -317.5445 5.1269 -17.3657 17.7485 -15.6484 22.4352 -834.3562 -869.3301 -124.9107 55.1771 -4.7664 2.1591 0 -573.464609 9.236E-9 6.779E-6 -1.8194603,3.5028181,-1.6833579,-9.4353472,1.055304,0.9964704 C01 [X(C10H14N2O1)] 1.6207229 0.6685077 -0.4173965 @ -0.000002725 0.000000982 -0.000013421 0.000004582 0.000001406 -0.000002072 -0.000013048 0.000004676 -0.000001450 -0.000004943 -0.000008142 0.000012271 -0.000005456 0.000008622 -0.000000275 0.000008582 0.000001684 0.000000853 -0.000004360 0.000004866 -0.000006873 -0.000004356 -0.000006839 0.000007072 0.000005996 0.000001990 -0.000003179 0.000001813 0.000001272 -0.000000010 0.000008260 -0.000001949 -0.000010579 -0.000022565 0.000004497 0.000002964 0.000024139 -0.000006068 -0.000010055 -0.000006909 -0.000002661 -0.000004518 -0.000003387 -0.000004656 0.000003469 0.000006656 0.000004829 -0.000001155 0.000003481 0.000006499 0.000009793 0.000001896 0.000000801 0.000003621 0.000002147 0.000000867 0.000012107 -0.000005099 -0.000007345 0.000001331 -0.000002118 -0.000007155 0.000008209 -0.000001405 -0.000004662 0.000008827 0.000003393 -0.000000706 -0.000006410 0.000002760 0.000003321 0.000008030 -0.000003243 0.000001334 -0.000013076 0.000004358 0.000001992 -0.000000438 0.000001552 0.000000545 -0.000005036 164.11979999999994 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000031447 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15699.inp" -scrdir="/scratch/" chk=000031447-Freq.chk nprocshared=8 mem=31GB #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 000031447 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000048 0.030276 0.010247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.474594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.0280383027 158 368 158 48 48 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 27 27 27 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 0 164.11979999999994 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632448 0.000000 2.343493 2.691811 0.000000 7.275878 4.676603 7.213061 0.000000 6.606609 3.831561 6.466616 1.555582 0.000000 8.797493 6.107773 8.703935 1.545269 2.581004 0.000000 5.106850 2.455532 5.002747 2.554443 1.516765 3.931202 0.000000 9.654761 7.144430 9.616877 2.570158 3.960156 1.543926 5.124563 0.000000 4.301035 2.828124 4.842488 3.319808 2.566840 4.714995 1.419868 5.765839 0.000000 4.770348 1.360437 4.051968 3.495679 2.559339 4.843091 1.420804 5.974120 2.421589 0.000000 2.894337 2.441879 3.719313 4.565914 3.852751 6.034016 2.449580 6.998371 1.409296 2.768145 0.000000 2.437288 1.369835 2.416840 5.090603 4.309848 6.593232 2.794278 7.573507 2.426436 2.338342 1.412845 0.000000 1.270412 2.465093 1.375542 6.552743 5.823072 8.072502 4.308014 8.984693 3.818318 3.713106 2.534193 1.513928 0.000000 6.967008 4.890299 7.234387 1.108818 2.187877 2.182970 2.781475 2.802641 3.051627 3.899530 4.256956 5.012754 6.412891 0.000000 7.181766 4.414770 6.872786 1.108495 2.186597 2.183825 2.787961 2.803162 3.683624 3.317195 4.714449 4.982385 6.366443 1.774301 0.000000 6.981435 4.552954 7.094815 2.179374 1.108177 2.793692 2.162413 4.233749 2.771352 3.377107 4.139505 4.832024 6.327033 2.535869 3.093170 0.000000 7.183353 4.024209 6.711597 2.181268 1.107474 2.803883 2.161656 4.240953 3.447557 2.670560 4.598620 4.787884 6.266754 3.095274 2.530764 1.779079 0.000000 9.068092 6.572855 9.166828 2.179059 2.805024 1.109242 4.213399 2.182760 4.818459 5.311109 6.208481 6.933045 8.429536 2.536361 3.096553 2.559935 3.128209 0.000000 9.235381 6.227962 8.885240 2.179071 2.804238 1.109114 4.218386 2.182411 5.242603 4.900114 6.531813 6.912165 8.395388 3.096031 2.537971 3.113112 2.570521 1.775241 0.000000 9.469428 7.329377 9.677725 2.835555 4.283906 2.198101 5.282669 1.106140 5.658412 6.260302 6.845039 7.566184 8.928505 2.615070 3.163050 4.459135 4.806499 2.549090 3.108532 0.000000 9.632990 7.021790 9.412052 2.837105 4.284267 2.198105 5.288167 1.106135 6.027507 5.915155 7.143300 7.549018 8.898312 3.165761 2.617517 4.800458 4.461985 3.108791 2.547426 1.785763 0.000000 10.715630 8.135435 10.656600 3.533814 4.777445 2.202430 6.062548 1.105276 6.736181 6.915791 8.013889 8.603772 10.036616 3.818431 3.820034 4.918208 4.928596 2.528727 2.529589 1.786904 1.786848 0.000000 4.985013 3.924553 5.833502 3.338291 2.785836 4.551957 2.183073 5.540537 1.096444 3.424264 2.178233 3.426817 4.708884 2.825532 3.951199 2.630947 3.810734 4.448985 5.237630 5.287735 5.971840 6.454746 0.000000 5.698928 2.088971 4.624847 3.649223 2.777112 4.790386 2.186900 5.925963 3.426261 1.097234 3.864829 3.314416 4.553909 4.310896 3.319992 3.692395 2.451436 5.365335 4.607337 6.392743 5.768793 6.789830 4.348125 0.000000 2.555862 3.408745 4.060841 5.380818 4.765682 6.813229 3.460313 7.695710 2.204143 3.859858 1.093564 2.159876 2.712162 4.899369 5.590302 4.908934 5.589446 6.901199 7.408977 7.410735 7.890550 8.708419 2.556367 4.955712 0.000000 3.230456 2.218365 1.023304 6.809273 6.041888 8.246536 4.667798 9.186126 4.803274 3.512195 3.912919 2.503078 2.062561 6.977586 6.397149 6.757088 6.141587 8.771402 8.317968 9.355395 8.931188 10.196249 5.865852 3.888390 4.493208 0.000000 2.609567 3.706054 1.017606 8.208298 7.482491 9.706129 6.013073 10.587681 5.786939 5.065195 4.585901 3.366498 2.079087 8.198970 7.844047 8.098310 7.724536 10.174533 9.891806 10.625462 10.355712 11.636041 6.741161 5.599850 4.768788 1.787340 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:8,6,4,5,9,11,10,7,12,13,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:27O1N2NCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s7;s9;s2s11;s1s3s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4056625 0.2792042 0.2681187 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= 5671 NPrTT= 28756 LenC2= 5084 LenP2D= 17150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.31D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.181815684518 -573.115988842756 0.065826841762 -573.331838544837 -0.215849702081 -573.348224526854 -0.016385982016 -573.457943125052 -0.109718598198 -573.463829528351 -0.005886403299 -573.464483262702 -0.000653734351 -573.464651635208 -0.000168372506 -573.464661752419 -0.000010117211 -573.464618042448 0.000043709971 -573.464617579241 0.000000463207 -573.464618234693 -0.000000655451 -573.464618272800 -0.000000038108 -573.464618302304 -0.000000029504 -573.464618304009 -0.000000001705 -573.464618304129 -0.000000000120 -573.464618304151 -0.000000000022 -573.464618304144 0.000000000007 -573.464618304 18 5.705881161871e+02 -2.795180165968e+03 9.210993931740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001373. IVT= 95972 IEndB= 95972 NGot= 4160749568 MDV= 4081757956 LenX= 4081757956 LenY= 4081732551 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.81D+02 1.20D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D+02 1.92D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 3.41D-01 7.18D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.42D-04 1.24D-03. 44 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.02D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 8.94D-13 1.23D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 4.28D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.669 1.189 120.016 12.990 -1.985 76.934 277.926 12.126 268.085 35.912 -6.162 120.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT726.800S Mon May 1 09:36:04 2017 -18.72761 -14.01467 -14.01071 -9.99953 -9.95160 -9.94601 -9.93605 -9.93036 -9.92299 -9.91356 -9.90413 -9.90040 -9.88809 -0.93842 -0.87890 -0.82005 -0.75895 -0.72669 -0.70954 -0.66207 -0.60629 -0.58321 -0.56324 -0.53173 -0.52621 -0.49246 -0.46488 -0.45027 -0.42357 -0.41815 -0.39730 -0.39318 -0.37984 -0.37169 -0.36477 -0.35599 -0.34552 -0.33688 -0.32684 -0.31464 -0.30485 -0.29518 -0.28910 -0.26614 -0.23799 -0.22897 -0.22178 -0.19656 -0.08476 -0.06507 0.01003 0.07384 0.07809 0.08040 0.08963 0.09484 0.11371 0.11825 0.12535 0.13619 0.14355 0.14645 0.15415 0.15811 0.16984 0.17300 0.17497 0.18162 0.19038 0.19954 0.21099 0.21743 0.22903 0.24269 0.25522 0.25808 0.26282 0.27134 0.28036 0.28248 0.29681 0.29951 0.31548 0.32196 0.32613 0.32919 0.34019 0.35128 0.36293 0.37507 0.37669 0.38149 0.39196 0.41524 0.41849 0.42924 0.43906 0.44437 0.47111 0.47885 0.48441 0.49775 0.51004 0.52828 0.55582 0.57213 0.58701 0.60640 0.63731 0.65205 0.65609 0.67714 0.72675 0.73028 0.78205 0.79375 0.80429 0.84187 0.84791 0.88614 0.91486 0.93697 0.94070 0.96868 0.97383 0.98520 1.00123 1.02147 1.03061 1.04423 1.07281 1.09295 1.10065 1.12484 1.13083 1.17728 1.19126 1.20216 1.26112 1.30468 1.35609 1.41315 1.43112 1.48639 1.69116 22.31379 22.45752 22.51578 22.54269 22.60145 22.60737 22.64056 22.65912 22.66871 22.74294 31.46257 31.53483 41.56212 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.271384 -0.060858 -0.618566 -0.360874 -0.551843 -0.340231 0.526640 -0.692404 -0.341568 -0.561176 -0.262835 0.030456 0.168805 0.205998 0.209730 0.210713 0.206592 0.196182 0.198159 0.212089 0.212842 0.219214 0.247154 0.253169 0.281539 0.353788 0.328671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.271384 -0.060858 0.063893 0.054853 -0.134538 0.054110 0.526640 -0.048259 -0.094414 -0.308007 0.018704 0.030456 0.168805 0.00000 -1.61457950e+00 -7.62749451e-01 -2.43297307e-01 1.80669468e+02 1.18857159e+00 1.20015587e+02 1.29901398e+01 -1.98471943e+00 7.69336103e+01 -9.4237 -0.0006 0.0002 0.0005 5.1387 8.5770 22.0285 45.4373 66.6288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6003 45.2471 66.6017 95.9116 105.1930 126.8976 183.6842 226.4961 229.6498 280.1097 327.2714 376.0747 393.4286 408.2057 490.0654 517.3496 568.3424 587.4042 638.5064 695.2452 698.6514 712.7443 729.8369 787.0426 798.0687 823.3058 871.8725 902.5380 917.9424 940.6675 1000.7480 1004.3159 1012.7471 1064.8547 1067.7281 1073.8901 1104.3157 1121.4202 1158.6504 1204.4492 1223.0678 1255.9083 1270.8223 1285.1844 1287.9418 1319.0247 1325.8540 1347.1654 1354.8808 1389.4882 1389.6657 1465.0348 1469.8921 1470.3972 1477.1552 1480.2086 1488.5247 1551.8036 1558.1359 1588.6261 1636.7749 2964.4398 2971.0209 2975.2211 2980.9073 3003.9104 3024.0574 3048.4347 3072.5005 3074.9523 3117.9395 3131.5911 3174.4507 3481.3230 3666.6868 3.4090 4.8953 1.6895 5.2798 2.3215 4.5685 3.7006 3.4549 1.1545 4.6676 2.6215 3.8374 3.2494 3.3046 3.9295 3.2505 2.4532 1.7990 7.4040 3.9268 1.0900 3.7638 1.0778 1.2071 4.6442 5.6905 1.6798 1.6331 1.2424 1.4570 2.1604 1.8732 3.2300 1.9768 2.5842 1.4523 2.1865 1.4571 2.6052 1.5135 2.0973 1.3943 1.2419 1.3452 1.2212 1.4272 6.6215 1.5704 2.7166 1.5451 1.6880 1.1141 1.1780 2.2317 1.0424 1.0733 1.0919 1.3363 6.2431 6.2667 6.1083 1.0586 1.0594 1.0364 1.0594 1.0989 1.1022 1.1045 1.1008 1.0994 1.0916 1.0910 1.0955 1.0471 1.1018 0.0009 0.0059 0.0044 0.0286 0.0151 0.0433 0.0736 0.1044 0.0359 0.2158 0.1654 0.3198 0.2963 0.3244 0.5560 0.5126 0.4669 0.3657 1.7785 1.1183 0.3135 1.1265 0.3383 0.4405 1.7428 2.2726 0.7524 0.7838 0.6168 0.7596 1.2748 1.1132 1.9519 1.3207 1.7358 0.9868 1.5710 1.0796 2.0606 1.2936 1.8485 1.2958 1.1817 1.3091 1.1935 1.4629 6.8580 1.6792 2.9382 1.7576 1.9207 1.4089 1.4995 2.8429 1.3401 1.3855 1.4254 1.8960 8.9302 9.3183 9.6416 5.4811 5.5094 5.4054 5.5462 5.8420 5.9386 6.0473 6.1227 6.1246 6.2523 6.3037 6.5044 7.4771 8.7279 0.5218 0.3310 0.1586 9.0273 0.3462 0.2102 14.5554 0.2311 0.9307 0.8551 7.8875 2.8195 1.1202 2.8995 7.6993 42.9342 52.0710 55.5754 1.8955 60.5645 116.2232 10.3161 7.2135 1.0280 2.4723 0.7728 19.5597 8.1205 0.7945 3.6396 3.0009 4.4585 6.9732 2.3775 3.0924 1.6930 24.8845 6.0112 17.6105 1.3305 2.8087 4.3374 2.2046 0.9198 2.0851 1.9084 20.9196 4.0859 133.8647 28.7808 19.0556 0.3046 4.2037 13.5685 13.0266 3.3483 20.8648 213.4601 16.6125 11.4727 254.0279 11.8672 9.0608 34.5691 84.6999 2.5969 2.3940 38.3732 80.3558 51.9869 23.9003 13.1073 2.0438 42.9805 75.7055 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.06 -0.06 -0.07 0.03 0.08 -0.09 -0.05 0.15 0.02 -0.04 0.00 0.00 0.14 -0.06 0.02 -0.01 0.02 0.00 0.10 -0.06 0.04 -0.21 0.08 0.06 0.07 -0.14 -0.06 0.07 0.05 0.06 0.03 -0.12 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.02 -0.08 0.13 0.05 -0.14 -0.10 -0.02 0.25 0.05 -0.01 0.19 -0.19 -0.02 0.11 0.13 0.02 0.04 -0.13 0.03 -0.27 0.24 0.07 -0.33 -0.03 0.04 -0.19 0.09 0.11 0.08 -0.23 -0.11 0.09 0.12 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