Gaussian 09 GINC-KIMIK2023 CBGUSER 000074809 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24005.inp" -scrdir="/scratch/" chk=000074809.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074809 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 12 26 12 4 5 12 17 6 8 7 9 7 10 11 13 18 14 19 15 20 16 21 15 22 16 23 24 25 1.3554 0.9809 1.222 1.5189 1.5186 1.4945 1.0963 1.4135 1.3853 1.4135 1.3852 1.4474 1.3852 1.3852 1.396 1.0844 1.3959 1.0843 1.3981 1.0849 1.398 1.0848 1.4051 1.0869 1.405 1.0868 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 12 3 3 6 3 3 7 4 4 7 5 5 6 4 4 13 5 5 14 6 6 15 7 7 16 1 1 2 8 8 15 9 9 16 10 10 13 11 11 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 5 12 17 12 17 17 6 8 8 7 9 9 7 10 10 6 11 11 13 18 18 14 19 19 15 20 20 16 21 21 2 3 3 15 22 22 16 23 23 13 24 24 14 25 25 111.9274 101.729 112.3825 110.3557 112.3866 108.3845 111.1796 110.3819 128.2824 121.3316 110.3894 128.2711 121.3358 108.7489 120.5724 130.6786 108.7504 120.5709 130.6787 118.0632 121.4212 120.5151 118.06 121.3322 120.6075 118.3063 121.6375 120.0561 118.3003 121.6361 120.0636 124.2675 110.6826 125.0498 120.7919 119.7043 119.5038 120.7959 119.7021 119.5019 120.9334 119.6157 119.4508 120.9357 119.6176 119.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 26 26 5 5 12 12 17 17 4 4 12 12 17 17 4 4 5 5 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 3 6 8 6 8 6 8 7 9 7 9 7 9 1 2 1 2 1 2 7 10 7 10 13 18 13 18 6 11 6 11 14 19 14 19 5 11 5 11 15 20 15 20 16 21 16 21 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 10 24 10 24 11 25 11 25 -0.022 179.8649 0.2082 179.4751 -120.2007 59.0662 115.0809 -65.6522 -0.1962 -179.4846 120.2098 -59.0786 -116.5156 64.196 -92.8223 87.0636 153.1368 -26.9773 31.4413 -148.6728 -0.1504 179.7432 -179.4767 0.4169 -179.6002 0.6445 -0.4048 179.8399 0.1192 -179.7763 179.4651 -0.4303 179.6504 -0.5371 0.4314 -179.7562 0.0194 179.9007 -179.8598 0.0215 -0.1676 179.9279 179.6995 -0.205 0.1477 -179.9312 -179.7217 0.1994 0.1621 -179.851 179.9197 -0.0934 -0.1687 179.8498 -179.9826 0.0359 -0.0721 -179.9714 179.8339 -0.0653 0.1118 179.9891 -179.8106 0.0668 0.0759 179.9753 -179.911 -0.0116 -0.1028 -179.9803 179.8787 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6328 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00807 0.01346 0.01545 0.01743 0.01854 0.01959 0.02061 0.02064 0.02091 0.02096 0.02098 0.02112 0.02198 0.02204 0.02208 0.02213 0.02219 0.02223 0.02281 0.04068 0.04692 0.05595 0.06434 0.12758 0.15339 0.15937 0.15998 0.16000 0.16000 0.16001 0.16001 0.16026 0.16079 0.20770 0.21958 0.21997 0.22008 0.22613 0.22851 0.24570 0.24586 0.25011 0.27683 0.29512 0.30224 0.33722 0.34573 0.35167 0.35174 0.35181 0.35239 0.35412 0.35449 0.35505 0.35778 0.37576 0.37723 0.40350 0.42407 0.42760 0.42890 0.43701 0.44818 0.45820 0.46149 0.47336 0.47400 0.47803 0.50527 0.51229 0.85066 RFO step: Lambda=-1.06492152D-07. 1 2 0.00021656 0.00000006 0.00000055 0.00000055 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 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66338 1.88194 2.35390 2.91120 2.88343 2.88574 2.09502 2.69621 2.65278 2.69438 2.65243 2.78852 2.66817 2.66801 2.68020 2.06868 2.67862 2.06980 2.67347 2.07055 2.67268 2.07051 2.67783 2.07039 2.67835 2.07024 2.07072 2.07076 1.90192 1.79306 1.96103 1.90778 2.00284 1.94087 1.85835 1.91141 2.25633 2.11529 1.92143 2.25164 2.11002 1.90045 2.09597 2.28676 1.89773 2.10080 2.28466 2.06871 2.10407 2.11040 2.07214 2.11234 2.09861 2.07444 2.10924 2.09951 2.07243 2.11116 2.09959 2.12840 1.91485 2.23993 2.10482 2.08942 2.08895 2.10422 2.09071 2.08824 2.10714 2.08950 2.08655 2.10673 2.09034 2.08611 -0.03587 3.10251 -0.03120 3.12952 -2.19294 0.96778 2.03125 -1.09122 0.03503 -3.12134 2.16876 -0.98761 -2.00395 1.12286 -1.31549 1.82264 2.92774 -0.21732 0.77254 -2.37252 0.01694 -3.12132 3.14122 0.00296 3.11897 -0.02593 -0.00155 3.13674 -0.02674 3.11846 3.12823 -0.00975 -3.11726 0.03851 0.00816 -3.11926 0.00595 -3.13976 -3.13946 -0.00199 -0.00236 3.13999 -3.13978 0.00257 0.00415 -3.14035 -3.13292 0.00576 -0.00038 3.14127 -3.13866 0.00299 -0.00123 -3.13757 3.12630 -0.01004 0.00046 -3.13990 3.14130 0.00093 0.00273 3.13970 -3.13597 0.00099 0.00092 3.14129 -3.14073 -0.00036 -0.00425 -3.14123 3.13210 -0.00488 -0.00007 0.00002 0.00008 -0.00002 -0.00010 -0.00012 0.00003 0.00000 -0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00017 0.00003 0.00012 -0.00019 -0.00006 -0.00008 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00006 0.00009 -0.00019 0.00010 0.00006 -0.00014 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00015 -0.00012 -0.00037 -0.00034 -0.00012 -0.00009 0.00018 0.00008 0.00039 0.00029 0.00033 0.00023 0.00006 0.00006 -0.00017 -0.00016 -0.00021 -0.00021 0.00007 0.00009 0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00001 -0.00015 -0.00013 -0.00005 -0.00004 0.00014 0.00017 0.00003 0.00006 0.00005 0.00003 0.00002 0.00001 -0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00003 -0.00003 -0.00005 0.00000 -0.00007 -0.00002 0.00001 -0.00004 -0.00002 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00009 0.00006 0.00006 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00009 0.00001 0.00003 0.00010 -0.00028 -0.00029 0.00008 0.00002 -0.00003 0.00017 0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00004 -0.00007 0.00000 -0.00009 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00008 0.00002 0.00010 -0.00017 0.00026 -0.00013 -0.00009 0.00007 0.00002 -0.00008 -0.00003 0.00010 -0.00006 -0.00014 0.00008 0.00006 0.00009 0.00004 -0.00013 0.00000 0.00006 -0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00018 0.00026 -0.00008 0.00006 -0.00001 -0.00005 0.00006 -0.00007 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00010 -0.00013 0.00011 0.00030 -0.00027 -0.00008 -0.00011 0.00009 -0.00022 -0.00006 0.00006 0.00021 0.00002 0.00018 0.00033 0.00030 0.00005 0.00003 0.00012 0.00009 0.00003 0.00000 -0.00014 -0.00017 -0.00008 0.00003 0.00013 0.00024 0.00025 0.00022 0.00010 0.00008 -0.00020 -0.00019 -0.00003 -0.00002 -0.00017 -0.00014 -0.00014 -0.00011 0.00002 0.00006 -0.00002 0.00002 -0.00004 -0.00013 -0.00008 -0.00016 0.00006 -0.00009 -0.00005 -0.00020 -0.00005 0.00002 -0.00005 0.00001 0.00017 -0.00001 0.00013 -0.00005 -0.00003 0.00004 0.00005 0.00012 -0.00021 -0.00003 -0.00006 0.00011 0.00008 0.00001 0.00001 -0.00006 -0.00026 0.00005 0.00015 -0.00009 -0.00034 -0.00037 0.00012 0.00000 -0.00003 0.00016 0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00007 -0.00002 -0.00009 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00008 0.00018 -0.00035 0.00036 -0.00006 -0.00024 0.00006 0.00000 -0.00006 -0.00007 0.00014 -0.00007 -0.00014 0.00006 0.00008 0.00007 0.00005 -0.00011 -0.00001 0.00012 -0.00011 -0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00007 0.00010 -0.00017 0.00028 -0.00012 0.00005 -0.00003 -0.00002 0.00006 -0.00009 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00012 -0.00014 -0.00004 0.00018 -0.00064 -0.00042 -0.00023 -0.00001 -0.00004 0.00001 0.00045 0.00050 0.00035 0.00041 0.00038 0.00036 -0.00011 -0.00013 -0.00009 -0.00011 0.00010 0.00009 -0.00010 -0.00011 -0.00013 0.00001 0.00012 0.00025 0.00010 0.00008 0.00005 0.00003 -0.00005 -0.00002 0.00000 0.00003 -0.00013 -0.00011 -0.00012 -0.00010 -0.00003 0.00004 -0.00004 0.00003 -0.00003 -0.00018 -0.00005 -0.00020 0.00001 -0.00009 -0.00012 -0.00022 -0.00004 -0.00002 -0.00007 -0.00005 0.00016 0.00002 0.00009 -0.00005 -0.00001 0.00004 0.00014 0.00019 -0.00015 -0.00001 -0.00005 0.00009 0.00004 -0.00001 0.00002 -0.00003 2.66312 1.88198 2.35405 2.91111 2.88310 2.88537 2.09515 2.69621 2.65275 2.69454 2.65247 2.78848 2.66819 2.66797 2.68019 2.06866 2.67855 2.06978 2.67338 2.07054 2.67261 2.07050 2.67783 2.07038 2.67836 2.07023 2.07071 2.07074 1.90188 1.79315 1.96122 1.90742 2.00320 1.94081 1.85811 1.91147 2.25633 2.11523 1.92137 2.25178 2.10994 1.90030 2.09604 2.28684 1.89779 2.10084 2.28454 2.06870 2.10418 2.11029 2.07212 2.11240 2.09857 2.07442 2.10921 2.09956 2.07241 2.11109 2.09969 2.12823 1.91514 2.23982 2.10487 2.08938 2.08893 2.10428 2.09063 2.08826 2.10711 2.08950 2.08657 2.10673 2.09033 2.08612 -0.03599 3.10237 -0.03124 3.12970 -2.19358 0.96737 2.03102 -1.09123 0.03499 -3.12132 2.16921 -0.98711 -2.00360 1.12327 -1.31510 1.82300 2.92763 -0.21746 0.77245 -2.37264 0.01704 -3.12123 3.14113 0.00285 3.11884 -0.02592 -0.00143 3.13699 -0.02664 3.11854 3.12828 -0.00972 -3.11732 0.03849 0.00816 -3.11922 0.00582 -3.13987 -3.13958 -0.00208 -0.00240 3.14003 -3.13983 0.00260 0.00411 -3.14053 -3.13298 0.00556 -0.00036 3.14118 -3.13878 0.00277 -0.00127 -3.13759 3.12623 -0.01009 0.00063 -3.13988 3.14139 0.00088 0.00273 3.13974 -3.13583 0.00118 0.00077 3.14128 -3.14078 -0.00027 -0.00421 -3.14123 3.13212 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000020 0.001167 0.000217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159748e-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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 12 26 12 4 5 12 17 6 8 7 9 7 10 11 13 18 14 19 15 20 16 21 15 22 16 23 24 25 1.4094 0.9959 1.2456 1.5405 1.5258 1.5271 1.1086 1.4268 1.4038 1.4258 1.4036 1.4756 1.4119 1.4119 1.4183 1.0947 1.4175 1.0953 1.4147 1.0957 1.4143 1.0957 1.417 1.0956 1.4173 1.0955 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 4 5 5 12 3 3 6 3 3 7 4 4 7 5 5 6 4 4 13 5 5 14 6 6 15 7 7 16 1 1 2 8 8 15 9 9 16 10 10 13 11 11 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 5 12 17 12 17 17 6 8 8 7 9 9 7 10 10 6 11 11 13 18 18 14 19 19 15 20 20 16 21 21 2 3 3 15 22 22 16 23 23 13 24 24 14 25 25 108.9718 102.735 112.3588 109.3075 114.754 111.2037 106.4755 109.5158 129.2781 121.1972 110.0899 129.0097 120.895 108.8876 120.0905 131.0216 108.7317 120.3667 130.9012 118.5284 120.5541 120.9173 118.7249 121.0284 120.2417 118.8564 120.8506 120.293 118.7415 120.9607 120.2976 121.9481 109.713 128.3387 120.5972 119.7148 119.688 120.5628 119.7891 119.6473 120.7302 119.7193 119.5504 120.7067 119.7677 119.5251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 26 26 5 5 12 12 17 17 4 4 12 12 17 17 4 4 5 5 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 3 6 8 6 8 6 8 7 9 7 9 7 9 1 2 1 2 1 2 7 10 7 10 13 18 13 18 6 11 6 11 14 19 14 19 5 11 5 11 15 20 15 20 16 21 16 21 15 22 15 22 16 23 16 23 13 24 13 24 14 25 14 25 10 24 10 24 11 25 11 -2.0555 177.7607 -1.7876 179.3083 -125.646 55.4499 116.3819 -62.5222 2.0073 -178.8395 124.261 -56.5858 -114.8178 64.3354 -75.3718 104.4294 167.7471 -12.4518 44.2633 -135.9355 0.9707 -178.8387 179.9789 0.1695 178.7036 -1.4855 -0.0888 179.7222 -1.5324 178.6744 179.2344 -0.5588 -178.6059 2.2064 0.4673 -178.7204 0.3408 -179.8952 -179.8777 -0.1138 -0.1353 179.9083 -179.8963 0.1473 0.2376 -179.9291 -179.5033 0.3301 -0.0216 179.9816 -179.8318 0.1714 -0.0705 -179.7696 179.1238 -0.5753 0.0266 -179.9032 179.9833 0.0535 0.1567 179.8914 -179.6778 0.0569 0.0529 179.9828 -179.9503 -0.0204 -0.2435 -179.9789 179.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279441 0.000000 2.345556 2.413414 0.000000 3.204125 3.244696 1.518857 0.000000 3.642435 2.857893 1.518632 2.356045 0.000000 4.456201 3.904243 2.408386 1.413496 2.325505 0.000000 4.658495 3.714050 2.408282 2.325509 1.413465 1.447365 0.000000 3.435907 3.997493 2.614006 1.385287 3.720293 2.439954 3.643760 0.000000 4.271945 3.303106 2.613588 3.720181 1.385188 3.643681 2.439890 5.059870 0.000000 5.575500 5.050135 3.721827 2.430706 3.684107 1.385160 2.574314 2.838389 4.951391 0.000000 5.935607 4.716903 3.721699 3.684139 2.430681 2.574336 1.385183 4.951490 2.838374 3.253118 0.000000 1.355434 1.222034 1.494497 2.503831 2.503703 3.487836 3.487856 3.197998 3.197714 4.700668 4.700824 0.000000 4.790823 5.113538 3.843831 2.384865 4.679118 2.777177 4.203420 1.396048 6.062503 2.438912 5.322191 4.479330 0.000000 5.631399 4.388628 3.843319 4.678909 2.384627 4.203254 2.777020 6.062397 1.395915 5.322025 2.438842 4.479186 6.878543 0.000000 5.700182 5.555235 4.271283 2.767076 4.664308 2.389516 3.790935 2.435458 6.017521 1.398059 4.628404 5.092739 1.405063 6.567813 0.000000 6.333665 4.987193 4.270906 4.664184 2.766891 3.790835 2.389404 6.017488 2.435351 4.628315 1.397993 5.092844 6.567873 1.405016 5.984178 0.000000 2.460628 3.242435 1.096288 2.160365 2.135008 3.112976 3.102109 2.987687 2.948086 4.359536 4.342029 2.149245 4.259355 4.221334 4.808780 4.779376 0.000000 2.953385 4.078329 2.903899 2.158955 4.269957 3.429419 4.483082 1.084363 5.506474 3.922743 5.841807 3.158880 2.159196 6.654494 3.419326 6.794162 3.059026 0.000000 4.005245 3.293391 2.901891 4.268426 2.157913 4.481991 3.428732 5.504937 1.084328 5.840767 3.922698 3.156355 6.653193 2.160021 6.793034 3.419799 3.013849 5.758447 0.000000 6.541816 5.787819 4.569149 3.424678 4.223715 2.161538 2.902879 3.923208 5.340074 1.084912 3.100907 5.565910 3.419509 5.434630 2.156605 4.491514 5.216431 5.007536 6.325166 0.000000 6.789730 5.559186 4.568993 4.223689 3.424572 2.902842 2.161479 5.340104 3.923116 3.100890 1.084835 5.566024 5.434724 3.419412 4.491552 2.156561 5.204635 6.325889 5.007420 2.594010 0.000000 5.342701 5.894450 4.752779 3.373808 5.711161 3.863887 5.289100 2.152662 7.087846 3.416396 6.402492 5.243404 1.086863 7.948306 2.158616 7.654645 5.077143 2.485238 7.620269 4.306549 6.474997 0.000000 6.326324 5.071280 4.752186 5.710891 3.373519 5.288878 3.863675 7.087681 2.152473 6.402271 3.416252 5.243156 7.948250 1.086808 7.654529 2.158508 5.035355 7.621580 2.486532 6.474845 4.306395 9.012651 0.000000 6.734241 6.561036 5.357374 3.853858 5.690116 3.376879 4.708451 3.412988 7.020382 2.153557 5.369925 6.151234 2.158082 7.471437 1.086906 6.759754 5.878447 4.307885 7.834940 2.478570 5.043687 2.474730 8.553541 0.000000 7.404547 5.967057 5.357065 5.690095 3.853731 4.708464 3.376865 7.020454 3.412888 5.369968 2.153567 6.151475 7.471609 2.158044 6.759872 1.086967 5.848552 7.836109 4.308595 5.043768 2.478649 8.553771 2.474585 7.438555 0.000000 0.980931 2.411892 3.223069 4.035380 4.398228 5.244105 5.420448 4.172343 4.896921 6.322107 6.648124 1.947420 5.459415 6.224177 6.400790 6.981864 3.418072 3.615994 4.531750 7.275598 7.503753 5.925593 6.842435 7.401341 8.027956 0.000000 0.7404218 0.5507943 0.3388793 -9.91082 -9.91030 -9.90762 -9.90562 -9.90479 -9.90442 -9.90415 -9.90325 -9.90267 -9.90231 -9.90208 -1.04372 -0.95701 -0.82543 -0.77862 -0.74424 -0.71110 -0.68202 -0.66225 -0.65300 -0.59663 -0.57626 -0.53606 -0.52972 -0.52451 -0.47755 -0.46167 -0.45103 -0.43582 -0.41763 -0.41671 -0.40393 -0.39630 -0.38427 -0.38151 -0.36649 -0.36356 -0.35034 -0.33660 -0.32251 -0.31553 -0.31387 -0.29854 -0.29593 -0.28589 -0.26024 -0.24373 -0.22844 -0.22434 -0.19856 -0.06259 -0.05063 -0.04512 -0.02444 0.00354 0.03435 0.08095 0.09168 0.10267 0.11613 0.12350 0.12932 0.13382 0.14236 0.14340 0.14770 0.16892 0.17393 0.18580 0.19332 0.20549 0.21617 0.21733 0.21821 0.23029 0.25065 0.25706 0.26453 0.26969 0.27381 0.28993 0.29420 0.29644 0.31580 0.31837 0.32629 0.34098 0.34660 0.35387 0.36001 0.36473 0.37030 0.37205 0.37991 0.38343 0.39310 0.40527 0.41155 0.41445 0.41971 0.42793 0.43709 0.44598 0.45001 0.45843 0.46457 0.48060 0.48974 0.50068 0.51177 0.52033 0.52718 0.54498 0.56701 0.57616 0.59319 0.60316 0.60843 0.61984 0.63493 0.65526 0.67770 0.68214 0.69518 0.70634 0.73206 0.74537 0.79725 0.81448 0.81952 0.82736 0.84108 0.85755 0.87380 0.91698 0.94247 0.95606 0.95886 0.98181 0.99477 0.99968 1.01166 1.02459 1.04261 1.11021 1.13564 1.15932 1.16716 1.19145 1.20479 1.22204 1.26698 1.27701 1.35672 1.43170 1.47255 1.48527 1.63658 1.72917 22.26494 22.45258 22.45541 22.53335 22.58093 22.59832 22.62504 22.66486 22.68271 22.72028 22.73275 22.75238 22.80791 22.83845 41.46664 41.54329 1 2 3 4 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.23244 0.51991 0.24784 0.52003 0.24848 0.52012 0.24824 0.52016 0.24897 0.47824 0.14342 0.7205 0.3611 1.2213 1.4632 -80.4912 -74.9724 -99.5066 2.5685 -2.8270 5.0943 4.4989 10.0177 -14.5166 2.5685 -2.8270 5.0943 -2.9125 35.4037 6.9346 11.3485 -4.9465 -1.1584 2.1447 -2.8946 -13.6031 -8.8616 -2139.8678 -1266.0647 -243.1565 -7.8629 -1.2972 52.0546 -26.6771 -0.1911 0.1257 -617.3134 -491.7326 -347.5843 21.8089 -29.1876 4.2573 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322917 0.000000 2.402141 2.498677 0.000000 3.088005 3.464941 1.540540 0.000000 3.774977 2.977638 1.525846 2.395375 0.000000 4.402189 4.204653 2.424356 1.426773 2.358321 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5.234450 6.680337 1.417323 6.092288 0.000000 2.497655 3.226660 1.108638 2.175255 2.186537 3.136217 3.140550 3.007145 3.029737 4.397393 4.405649 2.126331 4.298019 4.317924 4.853274 4.867644 0.000000 2.654165 4.212817 2.946313 2.175177 4.322126 3.459128 4.534890 1.094700 5.579977 3.956583 5.920203 3.154933 2.192125 6.749293 3.458590 6.889482 3.068954 0.000000 4.310274 3.170965 2.939320 4.331570 2.180521 4.537390 3.459121 5.589333 1.095291 5.922717 3.955484 3.202195 6.757054 2.184661 6.894253 3.453850 3.109822 5.835742 0.000000 6.484541 6.174889 4.609774 3.458720 4.277449 2.186488 2.947379 3.957564 5.405948 1.095686 3.161592 5.689639 3.453677 5.514762 2.183077 4.568524 5.258421 5.052258 6.399736 0.000000 6.877853 5.894221 4.606526 4.279526 3.460908 2.946941 2.187562 5.410143 3.955953 3.162642 1.095667 5.705548 5.516991 3.453413 4.569891 2.182733 5.263467 6.399161 5.051104 2.644770 0.000000 5.098434 6.196581 4.826467 3.420547 5.796744 3.915877 5.369552 2.180001 7.192813 3.449062 6.505868 5.320466 1.095604 8.072089 2.178586 7.775904 5.118195 2.523862 7.731221 4.351863 6.567735 0.000000 6.633134 5.135276 4.810595 5.797871 3.421939 5.366197 3.912487 7.193865 2.179988 6.503941 3.448309 5.361209 8.071945 1.095525 7.774641 2.178327 5.141622 7.722796 2.513398 6.565400 4.351214 9.144247 0.000000 6.578176 6.958232 5.428423 3.905759 5.775108 3.428540 4.786212 3.450464 7.120933 2.176988 5.465689 6.272739 2.177242 7.587814 1.095779 6.872203 5.930476 4.358534 7.943115 2.510666 5.127212 2.500104 8.678989 0.000000 7.628807 6.211756 5.417932 5.777401 3.908468 4.784780 3.427445 7.124364 3.449441 5.466234 2.177151 6.306214 7.589703 2.177230 6.873258 1.095800 5.944798 7.939158 4.351762 5.127249 2.511126 8.681029 2.499255 7.556055 0.000000 0.995878 2.395325 3.273209 3.943776 4.522505 5.209986 5.494129 3.979487 5.133039 6.256759 6.783234 1.972510 5.271624 6.489184 6.270624 7.199965 3.446957 3.349524 4.813355 7.241616 7.610701 5.696447 7.151283 7.266375 8.266011 0.000000 0.7191086 0.5306238 0.3230454 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6311 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.11D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.783427706605 -688.774244047711 0.009183658894 -688.943148732141 -0.168904684429 -688.544070488721 0.399078243420 -689.024394452832 -0.480323964111 -689.056392799224 -0.031998346391 -689.057231692907 -0.000838893684 -689.057250111434 -0.000018418527 -689.057254275794 -0.000004164360 -689.057298817840 -0.000044542046 -689.057298989170 -0.000000171330 -689.057298969441 0.000000019729 -689.057299096653 -0.000000127211 -689.057299102915 -0.000000006263 -689.057299103201 -0.000000000285 -689.057299103257 -0.000000000056 -689.057299103263 -0.000000000007 -689.057299103 17 6.866431709759e+02 -3.632590494885e+03 1.243737061597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83455030e-01 1.42051657e-01 4.80486437e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017980886 0.019000404 0.021073095 -0.014700882 0.007726990 -0.039086938 -0.009105902 -0.016907794 0.010347539 -0.001251989 0.005877851 0.000229985 0.006456417 0.003682252 -0.000869289 -0.002856737 0.006596215 0.001487619 0.001304803 0.006963603 0.002610126 0.002224582 0.008221334 0.002783766 0.000123502 0.006867934 0.003257835 0.004720222 -0.011677740 -0.002980483 -0.005683126 -0.011671577 -0.002837338 -0.002152424 -0.016591180 0.015266994 0.012672906 -0.005847255 -0.001552309 -0.013009351 -0.003732099 -0.000667790 0.008855867 -0.004784411 -0.001400612 -0.008815220 -0.004253421 -0.001303847 0.003837472 0.006832204 0.004801036 0.002028589 0.006997185 0.001753460 -0.002265315 0.007246870 0.001340110 -0.003218356 -0.006217639 -0.001716633 0.002441592 -0.006684107 -0.001900101 0.006095009 0.000428344 0.000088617 -0.006102989 0.000940741 0.000148684 0.004236235 -0.004283781 -0.001263145 -0.004626084 -0.003845130 -0.001146122 0.000810293 0.009114209 -0.008464260 0.039086938 0.008623334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -689.066515857106 -689.067652441256 -0.001136584150 -689.067641127739 0.000011313517 -689.067659501852 -0.000018374112 -689.067664280235 -0.000004778384 -689.067697023700 -0.000032743465 -689.067697142765 -0.000000119064 -689.067697155973 -0.000000013208 -689.067697277310 -0.000000121337 -689.067697284219 -0.000000006909 -689.067697285218 -0.000000000999 -689.067697285242 -0.000000000024 -689.067697285251 -0.000000000009 -689.067697285 13 6.856527609305e+02 -3.598510802299e+03 1.227280676829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818152 -18.775746 -10.047764 -9.940722 -9.923364 -9.918799 -9.918477 -9.917059 -9.911521 -9.911173 -9.910617 -9.910114 -9.909993 -9.909782 -9.909614 -9.908971 -1.024055 -0.945142 -0.817803 -0.771696 -0.738972 -0.704571 -0.677876 -0.657296 -0.651672 -0.588138 -0.569971 -0.533114 -0.525416 -0.521588 -0.471562 -0.456509 -0.448046 -0.435670 -0.416895 -0.413087 -0.400075 -0.394650 -0.382924 -0.378372 -0.367933 -0.361126 -0.353286 -0.334780 -0.319562 -0.317181 -0.316669 -0.298672 -0.298064 -0.283663 -0.258920 -0.245592 -0.228647 -0.224519 -0.200351 -0.068068 -0.061100 -0.050323 -0.031294 -0.003854 0.031325 0.071485 0.085106 0.097352 0.109768 0.120238 0.125866 0.129099 0.131319 0.140208 0.142816 0.157608 0.166078 0.175138 0.176724 0.199192 0.205531 0.208330 0.217410 0.224958 0.243127 0.250965 0.264451 0.267595 0.274831 0.279881 0.284152 0.289412 0.296917 0.313618 0.320419 0.335310 0.337838 0.350408 0.352987 0.358255 0.365144 0.366191 0.368756 0.374886 0.390738 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1.526516 1.496359 1.201622 1.393932 1.201209 1.444520 2.160412 1.420133 1.453359 1.350791 1.433262 1.349833 1.419325 1.527075 1.821753 1.370356 1.056220 1.398306 1.500397 1.534959 1.472902 2.353507 1.168710 2.068564 1.261690 1.394944 1.247958 1.559629 2.039175 1.473276 1.530398 1.499187 1.565126 1.586568 1.302934 1.242672 1.474831 1.271766 1.155045 1.266614 1.716411 1.354556 1.412656 2.268980 1.154273 1.564675 1.682419 1.175845 1.573837 1.087823 1.260288 1.031730 1.300937 1.375260 1.312754 1.297017 1.351854 1.795569 1.421339 1.485484 2.129539 1.653194 1.391148 1.305524 1.750626 1.694338 1.675635 1.646979 1.790088 1.585649 1.690890 1.898501 1.840921 1.894634 1.657933 1.623094 2.140690 1.790764 1.729360 2.296066 2.472286 2.174877 1.667573 2.043045 2.189744 1.981433 1.951072 1.792534 1.968902 1.994715 2.304399 1.675539 2.056631 2.051285 2.577565 2.456712 3.313765 2.902314 2.784188 2.151200 2.449003 2.746569 2.605565 2.712726 2.582593 2.793044 2.449413 2.533848 2.575108 2.441061 2.871881 2.944795 2.901019 2.839151 2.902593 2.867949 3.010672 2.901779 2.887121 2.974194 2.945260 2.683101 2.600919 2.579237 2.668987 2.855160 2.834768 2.961962 3.091073 2.679019 2.864564 3.031189 2.950953 2.972622 4.887747 5.139581 57.411082 57.398088 57.406643 57.410153 57.405299 57.401375 57.407056 57.413534 57.401927 57.406237 57.388274 57.394428 57.386131 57.381832 105.852494 105.842109 6.856527609305D+02 PT1618.200S Tue Jun 6 12:53:49 2017 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.393405 -0.192218 -0.504726 0.291385 0.296244 0.173771 0.176553 -0.439719 -0.413661 -0.407675 -0.407051 0.173656 -0.235717 -0.244386 -0.240669 -0.241158 0.291467 0.267416 0.249991 0.248831 0.246475 0.232249 0.231492 0.231640 0.230875 0.378340 0.00000 -9.91880 -9.91848 -9.91706 -9.91152 -9.91117 -9.91062 -9.91011 -9.90999 -9.90978 -9.90961 -9.90897 -1.02405 -0.94514 -0.81780 -0.77170 -0.73897 -0.70457 -0.67788 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0.98088 0.98706 0.99325 1.00122 1.00674 1.04070 1.08235 1.12883 1.15381 1.17241 1.18608 1.20632 1.23033 1.25511 1.28002 1.35136 1.43115 1.46758 1.47450 1.62135 1.70569 22.26007 22.43784 22.44727 22.52587 22.57415 22.59006 22.61535 22.65813 22.66793 22.70523 22.71560 22.73552 22.78551 22.80965 41.46126 41.52627 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81815 -18.77575 -10.04776 -9.94072 -9.92336 -9.91880 -9.91848 -9.91706 -9.91152 -9.91117 -9.91062 -9.91011 -9.90999 -9.90978 -9.90961 -9.90897 -1.02405 -0.94514 -0.81780 -0.77170 -0.73897 -0.70457 -0.67788 -0.65730 -0.65167 -0.58814 -0.56997 -0.53311 -0.52542 -0.52159 -0.47156 -0.45651 -0.44805 -0.43567 -0.41690 -0.41309 -0.40007 -0.39465 -0.38292 -0.37837 -0.36793 -0.36113 -0.35329 -0.33478 -0.31956 -0.31718 -0.31667 -0.29867 -0.29806 -0.28366 -0.25892 -0.24559 -0.22865 -0.22452 -0.20035 -0.06807 -0.06110 -0.05032 -0.03129 -0.00385 0.03133 0.07148 0.08511 0.09735 0.10977 0.12024 0.12587 0.12910 0.13132 0.14021 0.14282 0.15761 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 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 C 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 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 1.13238 0.85935 0.95414 0.89392 1.17719 1.05535 1.20921 0.41978 0.27801 0.43907 1.13255 0.85912 0.98034 0.84844 1.09627 1.23566 1.04038 0.34279 0.41242 0.25510 1.17422 0.81391 0.71980 0.68409 0.88302 0.87110 0.91812 0.16803 0.04971 0.19792 1.17438 0.81373 0.75303 0.43551 0.91628 0.87804 0.78949 -0.07487 -0.09957 0.16472 1.17436 0.81375 0.75164 0.43008 0.91465 0.89072 0.78751 -0.07890 -0.14034 0.16541 1.17435 0.81372 0.75464 0.45821 0.91101 0.91392 0.78357 -0.05270 -0.12081 0.18936 1.17435 0.81372 0.75423 0.46375 0.91058 0.91569 0.78384 -0.07468 -0.11043 0.19986 1.17436 0.81400 0.75014 0.57184 0.91734 0.93649 0.76891 0.05222 0.18863 0.23843 1.17436 0.81401 0.75066 0.56613 0.91879 0.93288 0.76930 0.04207 0.19798 0.24059 1.17436 0.81403 0.74967 0.55109 0.91697 0.92649 0.77539 0.06994 0.17533 0.24019 1.17436 0.81403 0.74962 0.55028 0.91601 0.92825 0.77510 0.06258 0.18180 0.24134 1.17471 0.81389 0.80977 0.24774 0.75240 0.84191 0.81759 0.11530 0.12002 0.12224 1.17442 0.81415 0.75513 0.52680 0.93701 0.89861 0.76574 0.14999 -0.02142 0.23251 1.17442 0.81415 0.75570 0.52578 0.93676 0.90015 0.76432 0.14541 -0.00890 0.23216 1.17442 0.81414 0.75566 0.52725 0.92098 0.91610 0.76352 0.04134 0.08441 0.23465 1.17442 0.81414 0.75575 0.52793 0.92324 0.91462 0.76262 0.05514 0.07027 0.23439 0.50150 0.20992 0.51336 0.21589 0.51559 0.23765 0.51588 0.24232 0.51602 0.24358 0.51564 0.25642 0.51568 0.25657 0.51580 0.25682 0.51584 0.25687 0.47273 0.14931 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.418410 -0.203072 -0.479929 0.249257 0.291119 0.174738 0.169084 -0.412358 -0.406773 -0.393456 -0.393374 0.184437 -0.232925 -0.239941 -0.232468 -0.232524 0.288580 0.270749 0.246756 0.241795 0.240402 0.227935 0.227746 0.227379 0.227289 0.377963 0.00000 3.43954202e-01 -5.67478462e-02 4.23952328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8742 -0.1442 1.0776 1.3951 -80.4447 -77.6623 -99.0752 3.9934 -3.4798 5.5037 5.2827 8.0651 -13.3478 3.9934 -3.4798 5.5037 -2.2069 18.7709 3.6927 18.4937 -8.1863 -1.8497 3.3475 -1.1985 -9.6532 -11.4850 -2220.0333 -1391.8047 -219.8829 -21.3322 -6.0547 66.4651 -4.6661 -2.9396 -0.9009 -641.2262 -513.0014 -356.9858 21.5652 -39.7632 -0.1384 0 -689.0676973 7.408E-9 4.722E-5 3.9275507,5.9962215,-9.9237722,2.9690113,-2.5871192,4.0918614 C01 [X(C14H10O2)] 0.3439542 -0.0567478 0.4239523 @ -0.000056120 -0.000034761 -0.000028907 -0.000030200 0.000031294 -0.000061383 -0.000117895 0.000000971 -0.000199695 -0.000018475 0.000020119 0.000014344 0.000079564 0.000121103 0.000068982 -0.000000796 -0.000038359 -0.000006226 0.000007128 -0.000035431 -0.000010551 -0.000022688 0.000011983 -0.000002872 -0.000041951 -0.000018411 -0.000007480 0.000044196 -0.000005370 0.000005777 -0.000014070 -0.000000113 0.000006471 0.000121372 -0.000086925 0.000215870 -0.000009272 0.000002736 0.000010348 0.000027466 0.000019532 0.000002011 -0.000026749 -0.000009324 -0.000010982 0.000019720 -0.000003637 -0.000006552 0.000024059 0.000006269 0.000028211 0.000012043 -0.000018912 0.000004357 -0.000003652 -0.000007419 -0.000000211 -0.000004461 0.000006740 -0.000001231 0.000006986 0.000013240 -0.000007802 -0.000007108 -0.000003456 -0.000003605 0.000006933 0.000008164 0.000002027 -0.000005090 0.000000392 0.000000121 0.000004243 0.000006489 0.000001989 0.000004818 0.000013087 -0.000013010 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074809 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13748.inp" -scrdir="/scratch/" chk=000074809-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 000074809 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000231 0.000055 0.009353 0.003051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.344881e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.5096001000 180 424 180 55 55 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 26 26 26 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322917 0.000000 2.402141 2.498677 0.000000 3.088005 3.464942 1.540540 0.000000 3.774977 2.977638 1.525846 2.395375 0.000000 4.402189 4.204653 2.424356 1.426773 2.358321 0.000000 4.722178 3.971537 2.419858 2.361400 1.425804 1.475620 0.000000 3.210939 4.225667 2.661222 1.403790 3.778734 2.466017 3.697221 0.000000 4.520392 3.331413 2.644710 3.779054 1.403606 3.692701 2.461340 5.138941 0.000000 5.486717 5.417236 3.763875 2.459525 3.743743 1.411935 2.627921 2.861892 5.026225 0.000000 6.057683 5.004915 3.758032 3.746033 2.462018 2.626586 1.411850 5.029955 2.860303 3.326753 0.000000 1.409399 1.245631 1.527068 2.548532 2.571274 3.573044 3.585532 3.239710 3.277468 4.811617 4.832944 0.000000 4.580212 5.426753 3.909976 2.425692 4.757739 2.820326 4.275464 1.418301 6.159994 2.461372 5.416196 4.561704 0.000000 5.895927 4.503451 3.895047 4.758922 2.427284 4.272224 2.817035 6.161281 1.417467 5.414384 2.460960 4.599793 6.994258 0.000000 5.546859 5.926471 4.333809 2.810052 4.742150 2.433743 3.862251 2.462840 6.111784 1.414738 4.719266 5.202080 1.417049 6.679213 0.000000 6.542405 5.214627 4.323135 4.744111 2.812750 3.860035 2.431868 6.114605 2.461933 4.718615 1.414319 5.234450 6.680338 1.417324 6.092289 0.000000 2.497655 3.226660 1.108638 2.175256 2.186538 3.136217 3.140550 3.007145 3.029736 4.397393 4.405649 2.126331 4.298019 4.317925 4.853274 4.867645 0.000000 2.654164 4.212817 2.946313 2.175177 4.322126 3.459128 4.534890 1.094701 5.579976 3.956584 5.920202 3.154933 2.192126 6.749293 3.458590 6.889482 3.068954 0.000000 4.310275 3.170965 2.939320 4.331570 2.180522 4.537391 3.459121 5.589333 1.095291 5.922717 3.955484 3.202195 6.757055 2.184661 6.894253 3.453851 3.109823 5.835742 0.000000 6.484541 6.174889 4.609775 3.458720 4.277449 2.186488 2.947378 3.957563 5.405948 1.095685 3.161592 5.689638 3.453677 5.514762 2.183077 4.568524 5.258421 5.052258 6.399736 0.000000 6.877853 5.894222 4.606526 4.279526 3.460908 2.946941 2.187562 5.410144 3.955954 3.162642 1.095667 5.705548 5.516992 3.453413 4.569892 2.182734 5.263467 6.399161 5.051104 2.644770 0.000000 5.098434 6.196582 4.826468 3.420548 5.796745 3.915877 5.369553 2.180002 7.192813 3.449062 6.505868 5.320467 1.095604 8.072089 2.178586 7.775905 5.118195 2.523863 7.731222 4.351863 6.567736 0.000000 6.633135 5.135277 4.810595 5.797871 3.421939 5.366198 3.912487 7.193865 2.179989 6.503942 3.448310 5.361209 8.071945 1.095525 7.774642 2.178328 5.141623 7.722796 2.513398 6.565400 4.351215 9.144248 0.000000 6.578176 6.958233 5.428423 3.905759 5.775108 3.428540 4.786211 3.450464 7.120933 2.176989 5.465688 6.272739 2.177242 7.587814 1.095778 6.872203 5.930476 4.358534 7.943115 2.510666 5.127212 2.500104 8.678989 0.000000 7.628808 6.211756 5.417932 5.777400 3.908468 4.784781 3.427445 7.124364 3.449442 5.466233 2.177152 6.306213 7.589704 2.177231 6.873258 1.095799 5.944798 7.939158 4.351762 5.127249 2.511126 8.681029 2.499255 7.556055 0.000000 0.995878 2.395325 3.273209 3.943777 4.522506 5.209986 5.494130 3.979488 5.133039 6.256759 6.783234 1.972511 5.271625 6.489184 6.270625 7.199966 3.446957 3.349524 4.813355 7.241616 7.610702 5.696448 7.151284 7.266375 8.266012 0.000000 C14H10O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,10,11,8,9,6,7,4,5,3,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:26OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s2s3;s8;s9;s10s13;s11s14;s3;s8;s9;s10;s11;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7191085 0.5306238 0.3230454 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= 6786 NPrTT= 35346 LenC2= 6311 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.11D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.807741391509 -688.772893208122 0.034848183387 -688.949493248235 -0.176600040113 -688.976499428320 -0.027006180084 -689.063380616662 -0.086881188343 -689.067058800897 -0.003678184235 -689.067457046724 -0.000398245827 -689.067673533708 -0.000216486985 -689.067676970526 -0.000003436818 -689.067707601695 -0.000030631169 -689.067707520745 0.000000080950 -689.067707815706 -0.000000294960 -689.067707879804 -0.000000064099 -689.067707890403 -0.000000010599 -689.067707892158 -0.000000001755 -689.067707892240 -0.000000000082 -689.067707892258 -0.000000000018 -689.067707892 17 6.856526690847e+02 -3.598510432632e+03 1.227280455555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 5.58D+02 1.65D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 8.42D+01 2.20D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 5.00D-01 9.31D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 3.56D-04 1.72D-03. 64 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 1.05D-07 2.46D-05. 12 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.15D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.91D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.322 4.311 165.648 3.422 -13.821 75.113 437.147 8.755 333.972 20.338 -45.532 136.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.200S Tue Jun 6 12:56:01 2017 -18.81815 -18.77575 -10.04777 -9.94073 -9.92337 -9.91880 -9.91847 -9.91706 -9.91152 -9.91118 -9.91062 -9.91011 -9.91000 -9.90978 -9.90962 -9.90897 -1.02406 -0.94514 -0.81780 -0.77170 -0.73897 -0.70457 -0.67788 -0.65730 -0.65167 -0.58814 -0.56997 -0.53311 -0.52542 -0.52159 -0.47156 -0.45651 -0.44805 -0.43567 -0.41690 -0.41309 -0.40008 -0.39465 -0.38293 -0.37837 -0.36793 -0.36113 -0.35329 -0.33478 -0.31957 -0.31718 -0.31667 -0.29867 -0.29806 -0.28366 -0.25892 -0.24560 -0.22865 -0.22452 -0.20035 -0.06807 -0.06110 -0.05032 -0.03129 -0.00385 0.03133 0.07148 0.08509 0.09735 0.10976 0.12023 0.12587 0.12910 0.13132 0.14021 0.14282 0.15760 0.16607 0.17513 0.17672 0.19919 0.20553 0.20833 0.21741 0.22495 0.24313 0.25095 0.26444 0.26759 0.27481 0.27987 0.28414 0.28938 0.29692 0.31360 0.32042 0.33531 0.33785 0.35041 0.35298 0.35826 0.36515 0.36619 0.36875 0.37487 0.39075 0.39180 0.40319 0.40743 0.41383 0.41653 0.42750 0.43293 0.43609 0.45045 0.46147 0.46871 0.47981 0.49370 0.50341 0.50817 0.51648 0.53247 0.55491 0.57230 0.58806 0.59055 0.59960 0.60423 0.60894 0.64086 0.65002 0.66463 0.68368 0.69422 0.71177 0.73911 0.78008 0.79967 0.80618 0.82420 0.83431 0.85454 0.87027 0.90397 0.93761 0.94826 0.95666 0.98088 0.98704 0.99322 1.00119 1.00674 1.04071 1.08235 1.12882 1.15380 1.17240 1.18607 1.20631 1.23033 1.25510 1.28003 1.35137 1.43115 1.46758 1.47450 1.62135 1.70570 22.26007 22.43783 22.44727 22.52586 22.57414 22.59006 22.61535 22.65813 22.66793 22.70523 22.71560 22.73552 22.78551 22.80965 41.46125 41.52626 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 O O C C C C C C C C C C C C C C H H H H H H H H H H -0.418367 -0.203048 -0.480010 0.249261 0.291037 0.174675 0.169207 -0.412356 -0.406785 -0.393437 -0.393356 0.184335 -0.232899 -0.239906 -0.232436 -0.232517 0.288607 0.270755 0.246764 0.241802 0.240403 0.227933 0.227731 0.227373 0.227285 0.377950 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 C C C C C C C C C C C C C C -0.040417 -0.203048 -0.191403 0.249261 0.291037 0.174675 0.169207 -0.141601 -0.160021 -0.151636 -0.152952 0.184335 -0.004966 -0.012176 -0.005063 -0.005232 0.00000 -3.40093701e-01 -8.24317787e-02 -4.22907810e-01 2.22322053e+02 4.31098404e+00 1.65648155e+02 3.42190508e+00 -1.38213160e+01 7.51126127e+01 -4.3979 -0.0005 -0.0005 -0.0004 3.0048 4.1513 37.0822 67.9867 105.1943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0581 67.9858 105.1911 109.6403 149.7683 200.5563 277.7230 284.5805 340.7774 410.6675 421.0097 442.3637 467.4965 501.5692 522.2049 566.9554 590.3411 612.0978 622.1288 651.1077 691.3563 716.7192 745.2022 748.3868 756.2872 791.0256 845.6168 852.4747 884.5443 888.2686 916.3295 950.9346 957.6447 987.2196 990.1349 996.0424 1022.4619 1030.6718 1040.6557 1094.7450 1110.6748 1154.5871 1166.4867 1171.9389 1181.1025 1189.1358 1225.5981 1249.2869 1284.1050 1302.7280 1312.1600 1378.1151 1403.3799 1438.8948 1444.9880 1468.4568 1484.7195 1592.3398 1594.2628 1616.3479 1623.1139 1672.6332 2991.0888 3125.7387 3126.6459 3135.5987 3138.1054 3147.3925 3151.2698 3164.1462 3165.5050 3509.1444 11.5771 4.9380 5.4174 5.3171 4.0038 4.6766 5.5692 4.6716 7.0042 6.1916 3.0970 2.9550 4.7670 4.1139 3.6307 3.3546 3.3078 3.0192 3.0863 3.6957 3.9924 4.5409 1.8762 3.0832 1.5113 2.0599 2.7493 2.9158 1.8609 1.6307 4.8706 1.4555 1.4431 1.3387 1.3230 6.3387 2.2679 2.0870 2.3913 2.0618 1.7052 1.2479 1.3639 1.1092 1.5999 1.7272 1.6913 1.9655 1.6875 1.8512 2.0104 9.0172 3.7645 2.2392 2.7851 2.6541 4.0099 6.7388 6.9034 7.3068 7.2296 8.9324 1.0813 1.0854 1.0854 1.0895 1.0900 1.0952 1.0948 1.1004 1.1002 1.0640 0.0094 0.0134 0.0353 0.0377 0.0529 0.1108 0.2531 0.2229 0.4792 0.6152 0.3234 0.3407 0.6138 0.6098 0.5833 0.6353 0.6792 0.6665 0.7038 0.9231 1.1243 1.3743 0.6139 1.0174 0.5093 0.7594 1.1583 1.2485 0.8579 0.7581 2.4095 0.7755 0.7798 0.7687 0.7642 3.7052 1.3969 1.3062 1.5258 1.4559 1.2394 0.9802 1.0934 0.8976 1.3150 1.4390 1.4968 1.8074 1.6394 1.8510 2.0394 10.0900 4.3682 2.7315 3.4263 3.3720 5.2080 10.0670 10.3380 11.2473 11.2218 14.7238 5.6999 6.2479 6.2514 6.3115 6.3241 6.3922 6.4054 6.4912 6.4952 7.7196 0.6729 0.3567 3.0696 0.7218 0.3424 0.8935 0.7050 0.2174 5.0075 0.8533 7.0909 0.9515 4.0602 3.7270 14.5462 0.1532 50.6808 25.3136 53.0083 39.3629 24.7707 0.4877 0.8525 36.9311 133.2973 1.0633 4.8838 9.4889 9.4086 1.2009 22.0138 0.8804 5.5362 0.4162 0.8532 4.5308 0.8519 16.3382 256.8189 11.7897 2.5913 3.9730 1.0686 0.8502 3.1468 10.4116 2.2977 3.8706 19.3729 4.6663 33.3304 3.6921 2.3046 24.8648 18.6654 12.1165 1.9629 1.0163 1.1391 3.0443 4.7196 204.0780 1.4698 3.3198 0.1172 6.6013 5.0635 23.3480 24.3512 44.6374 15.8031 26.3306 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.29 0.21 -0.26 -0.40 -0.38 0.37 0.00 0.00 -0.06 0.01 0.00 -0.04 0.00 0.01 -0.07 0.02 0.02 0.04 0.02 0.03 0.01 0.01 0.00 -0.04 0.00 0.00 -0.14 0.02 0.04 0.11 0.02 0.04 0.04 -0.05 -0.07 0.04 0.01 0.02 0.03 0.01 0.02 -0.12 0.02 0.04 0.11 0.02 0.04 -0.03 -0.01 0.05 -0.04 0.01 -0.02 -0.11 0.00 -0.01 -0.22 0.01 0.06 0.18 0.03 0.06 0.10 0.01 0.01 0.02 0.01 0.01 -0.18 0.02 0.05 0.17 0.03 0.05 -0.01 0.20 0.13 -0.18 -0.07 -0.08 0.23 0.10 -0.13 0.01 0.00 0.01 -0.08 0.00 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