Gaussian 09 GINC-KIMIK2073 CBGUSER 000141635 EM64L-G09RevD.01 14-Jul-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 96.0856 0 1 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16780.inp" -scrdir="/scratch/" chk=000141635.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 000141635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 3 4 7 9 5 6 7 10 5 11 12 6 13 14 15 16 17 18 8 19 20 1.5357 1.5356 1.4961 1.0908 1.5357 1.5357 1.4962 1.0907 1.5429 1.095 1.0966 1.5429 1.0967 1.0949 1.0967 1.095 1.095 1.0967 1.3322 1.0842 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 5 5 11 1 1 1 6 6 13 2 2 2 3 3 15 2 2 2 4 4 17 1 1 2 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 4 7 9 7 9 9 6 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 3 15 16 15 16 16 4 17 18 17 18 18 2 8 8 19 20 20 109.2759 99.4945 114.6 99.4988 114.5989 117.4416 109.2935 99.4833 114.6032 99.485 114.6012 117.4413 103.6759 112.3975 111.0967 111.7403 109.9748 107.9502 103.6786 111.093 112.3969 109.9744 111.7448 107.9479 103.685 111.0832 112.3934 109.9761 111.7419 107.9556 103.6829 112.3936 111.0909 111.738 109.9754 107.9545 98.6437 130.6805 130.6758 120.8969 120.891 118.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 4 4 9 9 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 2 8 2 8 2 8 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 1 8 1 8 1 8 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 19 20 19 20 69.9507 -50.886 -171.9691 -33.6849 -154.5216 84.3954 -159.8744 79.2889 -41.7942 -69.9616 171.9589 50.8818 33.671 -84.4086 154.5144 159.8629 41.7834 -79.2936 55.7809 -124.1861 -55.7707 124.2623 -179.9959 0.0372 -69.9229 171.9966 50.9191 33.6976 -84.3828 154.5396 159.8806 41.8002 -79.2773 69.9124 -50.9238 -172.0054 -33.7069 -154.5431 84.3752 -159.8901 79.2737 -41.8079 -55.7821 124.1849 55.7817 -124.2514 179.9992 -0.0338 -0.01 118.8353 -121.2906 121.2691 -119.8857 -0.0115 -118.8653 -0.0201 119.8541 0.0243 121.3017 -118.8285 118.8766 -119.846 0.0239 -121.2582 0.0193 119.8891 179.9842 -0.0168 0.0274 -179.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2611 LenP2D= 9968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.38D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00678 0.01278 0.02119 0.02390 0.02986 0.02986 0.03253 0.03329 0.03960 0.04308 0.04908 0.05099 0.05121 0.05171 0.05321 0.05540 0.05690 0.06676 0.06772 0.06778 0.06821 0.06930 0.07248 0.09615 0.09832 0.10379 0.11262 0.13087 0.15730 0.16000 0.16584 0.24887 0.25000 0.25475 0.26053 0.26612 0.28295 0.28853 0.28861 0.31236 0.34045 0.34048 0.34053 0.34223 0.34238 0.34242 0.34248 0.34428 0.34723 0.35380 0.35488 0.35564 0.58780 RFO step: Lambda=-1.47688541D-06. 1 2 0.00103282 0.00000060 0.00000069 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.95526 2.95524 2.89213 2.08042 2.95524 2.95521 2.89219 2.08042 2.98713 2.08855 2.08808 2.98712 2.08809 2.08855 2.08809 2.08855 2.08855 2.08809 2.55277 2.07211 2.07212 1.88347 1.75742 1.99897 1.75746 1.99896 2.03737 1.88352 1.75740 1.99896 1.75745 1.99896 2.03737 1.80230 1.94715 1.93405 1.96340 1.93634 1.88113 1.80229 1.93406 1.94714 1.93635 1.96341 1.88111 1.80230 1.93398 1.94719 1.93634 1.96342 1.88114 1.80231 1.94721 1.93398 1.96343 1.93632 1.88112 1.69873 2.29224 2.29221 2.12115 2.12114 2.04090 1.24093 -0.87183 -2.96796 -0.59240 -2.70516 1.48190 -2.79350 1.37693 -0.71920 -1.24092 2.96795 0.87184 0.59239 -1.48193 2.70515 2.79350 0.71918 -1.37692 0.96648 -2.17488 -0.96641 2.17542 -3.14157 0.00026 -1.24085 2.96807 0.87195 0.59247 -1.48180 2.70528 2.79354 0.71928 -1.37684 1.24086 -0.87197 -2.96807 -0.59243 -2.70526 1.48182 -2.79353 1.37683 -0.71928 -0.96651 2.17485 0.96643 -2.17540 3.14157 -0.00026 -0.00005 2.07258 -2.10181 2.10165 -2.10891 -0.00011 -2.07276 -0.00013 2.10867 0.00003 2.10183 -2.07259 2.07276 -2.10863 0.00014 -2.10166 0.00013 2.10890 3.14147 -0.00020 0.00019 -3.14148 -0.00004 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00002 -0.00021 -0.00004 -0.00021 -0.00002 -0.00021 -0.00002 -0.00002 -0.00021 -0.00031 0.00001 0.00001 -0.00016 0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00016 0.00004 0.00005 0.00004 0.00005 -0.00003 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00006 0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00006 0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00006 0.00001 -0.00004 -0.00004 0.00002 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00014 0.00014 -0.00029 0.00004 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00004 -0.00008 0.00000 0.00005 0.00000 0.00008 0.00000 -0.00004 0.00005 -0.00005 -0.00008 0.00000 0.00004 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00003 0.00012 0.00005 0.00005 -0.00004 0.00012 -0.00014 0.00002 0.00008 -0.00014 0.00008 0.00002 0.00008 0.00002 0.00002 0.00008 -0.00023 0.00005 0.00005 0.00006 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00002 -0.00035 0.00024 -0.00013 -0.00011 0.00032 0.00002 0.00024 -0.00036 -0.00011 -0.00013 0.00032 0.00002 0.00025 -0.00036 -0.00011 -0.00013 0.00032 0.00002 -0.00036 0.00025 -0.00013 -0.00011 0.00032 0.00002 -0.00001 -0.00001 0.00008 0.00008 -0.00017 -0.00005 0.00028 -0.00005 0.00000 0.00032 -0.00001 0.00000 0.00033 0.00000 0.00005 0.00006 -0.00028 0.00001 0.00002 -0.00032 0.00001 0.00001 -0.00032 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00004 -0.00029 0.00000 0.00000 -0.00033 0.00000 0.00000 -0.00033 -0.00004 0.00029 -0.00004 0.00000 0.00033 0.00000 0.00001 0.00034 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00025 0.00049 -0.00048 -0.00023 0.00001 -0.00024 0.00001 0.00025 -0.00001 -0.00050 -0.00025 0.00023 -0.00025 -0.00001 0.00048 -0.00001 0.00023 0.00000 0.00001 -0.00001 -0.00001 -0.00011 -0.00010 -0.00003 -0.00003 -0.00010 -0.00009 -0.00006 -0.00003 0.00005 -0.00007 -0.00068 0.00005 -0.00068 -0.00007 -0.00068 -0.00007 -0.00007 -0.00068 -0.00046 0.00002 0.00001 -0.00141 0.00046 0.00022 0.00045 0.00023 -0.00001 -0.00144 0.00047 0.00023 0.00045 0.00023 -0.00001 -0.00002 -0.00058 -0.00072 0.00009 0.00021 0.00094 -0.00003 -0.00073 -0.00057 0.00021 0.00009 0.00094 -0.00003 -0.00067 -0.00061 0.00021 0.00008 0.00093 -0.00003 -0.00062 -0.00067 0.00008 0.00022 0.00093 -0.00004 0.00002 0.00002 0.00092 0.00093 -0.00185 0.00055 0.00075 0.00044 0.00028 0.00049 0.00018 -0.00016 0.00004 -0.00027 -0.00053 -0.00041 -0.00073 -0.00025 -0.00013 -0.00045 0.00018 0.00030 -0.00001 -0.00064 -0.00076 0.00060 0.00048 -0.00002 -0.00014 -0.00056 -0.00047 -0.00079 -0.00029 -0.00020 -0.00052 0.00016 0.00025 -0.00007 0.00057 0.00081 0.00050 0.00029 0.00053 0.00021 -0.00014 0.00010 -0.00022 0.00064 0.00076 -0.00062 -0.00050 0.00000 0.00013 0.00001 -0.00070 0.00071 -0.00066 -0.00136 0.00004 0.00076 0.00006 0.00146 -0.00003 -0.00074 0.00067 -0.00080 -0.00151 -0.00010 0.00063 -0.00009 0.00132 0.00008 0.00011 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 0.00008 -0.00005 -0.00004 -0.00010 0.00008 -0.00009 -0.00006 -0.00060 -0.00009 -0.00060 -0.00005 -0.00060 -0.00006 -0.00006 -0.00060 -0.00069 0.00007 0.00006 -0.00136 0.00043 0.00022 0.00041 0.00023 0.00001 -0.00139 0.00044 0.00024 0.00042 0.00023 0.00000 0.00000 -0.00094 -0.00048 -0.00004 0.00010 0.00126 -0.00001 -0.00048 -0.00093 0.00009 -0.00004 0.00126 -0.00001 -0.00043 -0.00096 0.00010 -0.00005 0.00125 -0.00001 -0.00097 -0.00042 -0.00006 0.00011 0.00125 -0.00003 0.00001 0.00002 0.00100 0.00101 -0.00202 0.00050 0.00103 0.00039 0.00028 0.00081 0.00017 -0.00016 0.00037 -0.00027 -0.00048 -0.00035 -0.00101 -0.00024 -0.00012 -0.00077 0.00019 0.00031 -0.00034 -0.00062 -0.00075 0.00058 0.00045 -0.00002 -0.00015 -0.00051 -0.00042 -0.00108 -0.00028 -0.00019 -0.00085 0.00016 0.00025 -0.00040 0.00053 0.00111 0.00046 0.00029 0.00086 0.00021 -0.00014 0.00043 -0.00022 0.00063 0.00076 -0.00060 -0.00047 0.00000 0.00013 0.00001 -0.00045 0.00120 -0.00114 -0.00160 0.00005 0.00052 0.00006 0.00171 -0.00003 -0.00124 0.00041 -0.00056 -0.00177 -0.00011 0.00110 -0.00010 0.00155 0.00008 0.00011 -0.00009 -0.00006 2.95520 2.95518 2.89207 2.08050 2.95519 2.95517 2.89209 2.08050 2.98704 2.08850 2.08749 2.98703 2.08749 2.08850 2.08749 2.08850 2.08850 2.08749 2.55208 2.07218 2.07218 1.88211 1.75785 1.99920 1.75787 1.99919 2.03738 1.88213 1.75784 1.99919 1.75786 1.99919 2.03737 1.80229 1.94621 1.93357 1.96336 1.93645 1.88239 1.80228 1.93357 1.94622 1.93645 1.96337 1.88237 1.80229 1.93355 1.94623 1.93644 1.96336 1.88239 1.80230 1.94624 1.93355 1.96337 1.93643 1.88237 1.69871 2.29225 2.29223 2.12215 2.12215 2.03888 1.24143 -0.87080 -2.96757 -0.59213 -2.70436 1.48206 -2.79366 1.37730 -0.71947 -1.24140 2.96760 0.87084 0.59214 -1.48205 2.70438 2.79369 0.71950 -1.37726 0.96585 -2.17563 -0.96583 2.17587 -3.14159 0.00011 -1.24136 2.96764 0.87088 0.59219 -1.48199 2.70443 2.79370 0.71953 -1.37724 1.24140 -0.87086 -2.96762 -0.59214 -2.70439 1.48203 -2.79367 1.37726 -0.71950 -0.96588 2.17561 0.96583 -2.17587 3.14158 -0.00012 -0.00004 2.07213 -2.10061 2.10051 -2.11050 -0.00006 -2.07224 -0.00006 2.11038 0.00000 2.10059 -2.07217 2.07220 -2.11040 0.00002 -2.10056 0.00003 2.11045 3.14155 -0.00009 0.00009 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000068 0.005020 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101638e-06 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 3 4 7 9 5 6 7 10 5 11 12 6 13 14 15 16 17 18 8 19 20 1.5639 1.5638 1.5305 1.1009 1.5638 1.5638 1.5305 1.1009 1.5807 1.1052 1.105 1.5807 1.105 1.1052 1.105 1.1052 1.1052 1.105 1.3509 1.0965 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 5 5 11 1 1 1 6 6 13 2 2 2 3 3 15 2 2 2 4 4 17 1 1 2 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 4 7 9 7 9 9 6 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 3 15 16 15 16 16 4 17 18 17 18 18 2 8 8 19 20 20 107.9146 100.693 114.5328 100.6953 114.5321 116.7324 107.9178 100.6918 114.532 100.6943 114.5319 116.7325 103.2639 111.5633 110.8128 112.4946 110.9443 107.7808 103.2638 110.8134 111.563 110.9449 112.4949 107.7796 103.2642 110.8088 111.5656 110.9441 112.4955 107.7812 103.2645 111.5669 110.8087 112.4961 110.9431 107.7802 97.3302 131.3356 131.3342 121.5328 121.5324 116.9348 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 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 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 4 4 9 9 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 6 6 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 2 8 2 8 2 8 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 1 8 1 8 1 8 2 15 16 2 15 16 2 15 16 2 17 18 2 17 18 2 17 18 19 20 19 71.0999 -49.9523 -170.0514 -33.9423 -154.9945 84.9064 -160.0556 78.8922 -41.2069 -71.0994 170.051 49.953 33.9413 -84.9084 154.9937 160.0558 41.2061 -78.8918 55.375 -124.6115 -55.3714 124.6422 -179.9986 0.015 -71.0955 170.0578 49.9593 33.9461 -84.9006 155.0008 160.0582 41.2114 -78.8871 71.0962 -49.96 -170.0581 -33.9436 -154.9999 84.9021 -160.0574 78.8863 -41.2117 -55.3767 124.6098 55.3725 -124.6411 179.9988 -0.0148 -0.0028 118.7501 -120.4247 120.4157 -120.8314 -0.0063 -118.7603 -0.0074 120.8178 0.0019 120.4258 -118.7506 118.7604 -120.8157 0.0079 -120.4163 0.0076 120.8312 179.9927 -0.0115 0.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.269300 0.000000 1.535681 2.420751 0.000000 1.535645 2.420690 2.504700 0.000000 2.420588 1.535697 1.542900 2.941819 0.000000 2.420605 1.535662 2.941995 1.542900 2.505000 0.000000 1.496095 1.496192 2.313997 2.314044 2.313891 2.313894 0.000000 2.571268 2.571309 3.447790 3.448328 3.447647 3.448079 1.332200 0.000000 1.090831 3.306644 2.223266 2.223220 3.401082 3.401056 2.220900 2.867491 0.000000 3.306520 1.090720 3.401149 3.401109 2.223231 2.223177 2.220894 2.867450 4.293700 0.000000 2.199737 3.190752 1.095014 2.706554 2.197994 3.310471 3.276934 4.469904 2.725641 4.187615 0.000000 2.184792 3.158438 1.096650 3.467833 2.176969 3.945128 2.769389 3.592056 2.490638 4.005733 1.772534 0.000000 2.184787 3.158534 3.467889 1.096746 3.945106 2.177035 2.769577 3.593045 2.490518 4.005869 3.702896 4.321201 0.000000 2.199628 3.190583 2.706468 1.094921 3.310142 2.197980 3.276858 4.470211 2.725560 4.187462 2.445900 3.702794 1.772510 0.000000 3.158150 2.184706 2.177053 3.944948 1.096741 3.468071 2.769033 3.591549 4.005497 2.490500 2.922142 2.292200 4.891588 4.371172 0.000000 3.190739 2.199671 2.197982 3.310422 1.094974 2.707100 3.276864 4.469756 4.187695 2.725472 2.354100 2.921872 4.371530 3.394870 1.772635 0.000000 3.190844 2.199688 3.310719 2.197981 2.707148 1.095035 3.276934 4.470141 4.187771 2.725433 3.395318 4.371691 2.921904 2.354100 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4.077829 2.517604 4.409124 4.963749 2.370671 2.990111 4.361020 3.699891 1.785582 0.000000 3.599598 2.942971 4.345142 4.345381 3.990651 3.990919 2.139286 1.096516 4.001408 2.810229 5.396125 4.492799 4.493215 5.396308 3.968943 4.958078 4.958290 3.969408 0.000000 2.942971 3.599615 3.990698 3.990950 4.345128 4.345364 2.139283 1.096518 2.810236 4.001415 4.958115 3.969128 3.969584 4.958302 4.492646 5.396143 5.396332 4.493040 1.869216 0.000000 2.7128249 2.1931566 2.0405853 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2611 LenP2D= 9900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.370033994563 -311.424031438343 -0.053997443781 -311.559938760108 -0.135907321765 -311.560794231459 -0.000855471350 -311.569322956733 -0.008528725275 -311.569347915205 -0.000024958472 -311.569354180253 -0.000006265047 -311.569537077335 -0.000182897082 -311.569537680693 -0.000000603358 -311.569537585614 0.000000095079 -311.569537711263 -0.000000125649 -311.569537713190 -0.000000001928 -311.569537713264 -0.000000000074 -311.569537713268 -0.000000000004 -311.569537713 14 3.104472155817e+02 -1.500039816067e+03 4.893362989810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15925521. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47299595e-01 2.64901114e-04 4.80696109e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000531258 0.000009546 -0.012372243 0.000560193 -0.000016000 0.012209626 -0.007876883 0.008172419 -0.010829292 -0.007805724 -0.008230969 -0.010839230 -0.007851573 0.008191412 0.010881653 -0.007929903 -0.008169540 0.010867850 0.014892278 0.000019896 0.000039026 0.011371225 -0.000011513 -0.000051135 0.003080793 0.000001408 -0.005297921 0.003105461 0.000001112 0.005364702 -0.005481381 -0.000190876 -0.004472679 0.001859743 0.003302020 -0.004302317 0.001827453 -0.003255612 -0.004279772 -0.005538829 0.000198492 -0.004489144 0.001824775 0.003258260 0.004281091 -0.005507021 -0.000177673 0.004484584 -0.005471262 0.000177971 0.004474541 0.001837423 -0.003275395 0.004290857 0.006295877 -0.000000248 0.005801544 0.006276098 -0.000004710 -0.005761741 0.014892278 0.006047310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -311.576158481774 -311.576177459529 -0.000018977755 -311.576177543836 -0.000000084307 -311.576178448632 -0.000000904796 -311.576178478934 -0.000000030302 -311.576178479175 -0.000000000241 -311.576178479233 -0.000000000058 -311.576178479247 -0.000000000014 -311.576178479252 -0.000000000005 -311.576178479 9 3.098251035741e+02 -1.485489064180e+03 4.824659634016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15924275. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -9.900190 -9.897544 -9.897527 -9.888364 -9.888347 -9.888304 -9.888299 -9.880518 -0.790863 -0.662846 -0.660490 -0.649628 -0.564059 -0.534713 -0.477380 -0.461070 -0.437741 -0.402351 -0.398861 -0.371749 -0.339053 -0.336185 -0.304906 -0.304283 -0.303008 -0.301821 -0.275580 -0.251191 -0.248446 -0.212930 -0.009305 0.079165 0.100779 0.103842 0.114569 0.118878 0.134922 0.137368 0.155000 0.155945 0.159248 0.171586 0.178744 0.187583 0.195264 0.201086 0.224082 0.239593 0.258607 0.261738 0.270253 0.277471 0.294687 0.295105 0.303070 0.305308 0.315887 0.331711 0.359818 0.401900 0.417912 0.427913 0.431756 0.438430 0.443219 0.455034 0.475369 0.483493 0.509004 0.520832 0.570552 0.579264 0.606850 0.633161 0.662538 0.705189 0.798708 0.899497 0.922616 0.962854 0.998706 1.006156 1.012459 1.062798 1.092758 1.104207 1.112090 1.158945 1.194045 1.199652 1.206015 1.238046 1.251304 1.305499 1.427194 1.514813 22.419485 22.547394 22.607651 22.619198 22.656527 22.665560 22.711805 22.724414 15.955155 15.956945 15.958589 15.958448 15.960328 15.957432 15.957825 15.955966 1.292895 1.534952 1.382769 1.434543 1.414258 1.387887 1.291485 1.190721 1.003156 1.062114 0.975696 1.061531 1.092366 1.069540 1.147689 1.392875 1.253185 1.209515 1.270128 1.301354 1.321750 1.161457 1.416951 0.995464 1.131293 1.092234 1.023570 1.078415 1.045780 1.130514 1.217506 1.316227 1.227833 1.326690 1.021949 1.304640 1.255695 1.508559 1.103174 1.052321 1.558601 1.017343 1.669255 1.327648 1.092984 1.301849 1.277129 0.953672 1.491746 1.925736 1.258233 2.543132 1.751978 1.562970 1.776466 2.690437 2.810666 1.904666 2.167724 1.931076 2.076587 2.195618 1.488814 1.949234 1.304231 1.083868 3.291356 1.767495 2.671955 3.135639 3.029066 2.888783 3.014639 3.099266 3.223967 2.847759 3.093500 2.691566 2.541963 2.578860 2.727796 2.625321 2.616198 2.813360 2.789260 2.875389 2.784008 2.942518 57.411611 57.406103 57.413427 57.403099 57.379296 57.386853 57.382492 57.402278 3.098251035741D+02 PT204.600S 2017-07-14T18:22:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.321338 -0.321306 -0.475024 -0.475031 -0.474964 -0.474990 0.583145 -0.825121 0.265217 0.265284 0.209831 0.238029 0.237971 0.209891 0.237943 0.209851 0.209815 0.237980 0.231431 0.231387 0.00000 -9.88830 -9.88830 -9.88052 -0.79086 -0.66285 -0.66049 -0.64963 -0.56406 -0.53471 -0.47738 -0.46107 -0.43774 -0.40235 -0.39886 -0.37175 -0.33905 -0.33618 -0.30491 -0.30428 -0.30301 -0.30182 -0.27558 -0.25119 -0.24845 -0.21293 -0.00931 0.07917 0.10078 0.10384 0.11457 0.11888 0.13492 0.13737 0.15500 0.15594 0.15925 0.17159 0.17874 0.18758 0.19526 0.20109 0.22408 0.23959 0.25861 0.26174 0.27025 0.27747 0.29469 0.29511 0.30307 0.30531 0.31589 0.33171 0.35982 0.40190 0.41791 0.42791 0.43176 0.43843 0.44322 0.45503 0.47537 0.48349 0.50900 0.52083 0.57055 0.57926 0.60685 0.63316 0.66254 0.70519 0.79871 0.89950 0.92262 0.96285 0.99871 1.00616 1.01246 1.06280 1.09276 1.10421 1.11209 1.15894 1.19405 1.19965 1.20601 1.23805 1.25130 1.30550 1.42719 1.51481 22.41949 22.54739 22.60765 22.61920 22.65653 22.66556 22.71180 22.72441 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 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 -9.90019 -9.89754 -9.89753 -9.88836 -9.88835 -9.88830 -9.88830 -9.88052 -0.79086 -0.66285 -0.66049 -0.64963 -0.56406 -0.53471 -0.47738 -0.46107 -0.43774 -0.40235 -0.39886 -0.37175 -0.33905 -0.33618 -0.30491 -0.30428 -0.30301 -0.30182 -0.27558 -0.25119 -0.24845 -0.21293 -0.00931 0.07917 0.10078 0.10384 0.11457 0.11888 0.13492 0.13737 0.15500 0.15594 0.15925 0.17159 0.17874 0.18758 0.19526 0.20109 0.22408 0.23959 0.25861 0.26174 0.27025 0.27747 0.29469 0.29511 0.30307 0.30531 0.31589 0.33171 0.35982 0.40190 0.41791 0.42791 0.43176 0.43843 0.44322 0.45503 0.47537 0.48349 0.50900 0.52083 0.57055 0.57926 0.60685 0.63316 0.66254 0.70519 0.79871 0.89950 0.92262 0.96285 0.99871 1.00616 1.01246 1.06280 1.09276 1.10421 1.11209 1.15894 1.19405 1.19965 1.20601 1.23805 1.25130 1.30550 1.42719 1.51481 22.41949 22.54739 22.60765 22.61920 22.65653 22.66556 22.71180 22.72441 0.01131 0.44041 0.40802 -0.00009 -0.00215 0.00035 0.00232 0.00019 -0.06029 0.00010 0.00000 0.07551 0.04188 0.00000 0.04486 -0.04385 -0.00416 -0.00420 0.00000 -0.02267 0.00000 0.01134 0.00000 0.00100 0.00000 -0.01618 -0.00113 0.00031 0.00000 0.00000 0.00001 -0.04022 0.01460 -0.00675 0.01115 0.00000 -0.04059 0.00004 0.02184 0.00717 -0.05369 0.00000 0.00443 0.00000 0.00000 0.01421 -0.00624 0.00074 -0.00907 0.01132 0.00000 0.00000 0.00002 -0.00452 0.00001 0.00222 0.00000 0.00601 0.00000 -0.05501 0.02232 -0.03360 0.00002 -0.00001 -0.03472 -0.02732 -0.05231 0.00001 0.02974 0.00000 0.00002 -0.00769 -0.00011 0.00000 0.01828 -0.00115 -0.00721 -0.00788 0.01759 0.06471 -0.05416 0.00001 0.00000 0.03080 -0.08243 0.03341 -0.00003 0.00000 0.00878 0.01745 -0.00114 0.03131 0.00002 0.03167 0.00000 0.05009 -0.54368 0.24950 -0.00006 -0.56288 -1.07846 -0.00018 1.11175 0.17639 0.00825 0.31815 0.29486 -0.00006 -0.00146 0.00025 0.00163 0.00017 -0.07516 0.00012 0.00000 0.09508 0.05295 0.00000 0.05708 -0.05586 -0.00526 -0.00537 0.00000 -0.02932 0.00000 0.01448 0.00000 0.00135 0.00000 -0.02076 -0.00140 0.00042 0.00000 0.00000 0.00001 -0.05224 0.01825 -0.00680 0.01370 0.00000 -0.05131 0.00005 0.02886 0.00887 -0.06755 0.00000 0.00502 0.00000 0.00000 0.01891 -0.01066 0.00167 -0.00890 0.01705 0.00000 0.00000 0.00003 -0.00811 0.00000 0.00023 0.00000 0.00794 0.00000 -0.07664 0.03257 -0.04821 0.00003 -0.00001 -0.04794 -0.03733 -0.07419 0.00001 0.04438 -0.00001 0.00003 -0.01125 -0.00262 0.00000 0.02442 -0.00286 -0.01231 -0.01199 0.02923 0.10653 -0.08992 0.00002 0.00000 0.05176 -0.14136 0.05712 -0.00005 0.00001 0.01857 0.02626 -0.00101 0.05060 0.00003 0.06093 0.00001 0.09595 0.59333 -0.27412 0.00007 0.62111 1.19181 0.00020 -1.23250 -0.19546 0.00028 0.01646 0.01365 -0.00002 -0.00053 0.00001 0.00005 -0.00036 0.19704 -0.00300 0.00000 -0.25920 -0.14812 0.00000 -0.16369 0.16400 0.01537 0.01846 0.00002 0.09180 0.00001 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0.51567 0.28203 0.51567 0.28203 0.51580 0.25423 0.51296 0.26229 0.51296 0.26229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.313149 -0.313126 -0.453203 -0.453208 -0.453202 -0.453207 0.557966 -0.798314 0.250432 0.250432 0.202297 0.229975 0.229976 0.202298 0.229966 0.202302 0.202305 0.229963 0.224750 0.224747 0.00000 -2.37312306e-01 1.38965480e-04 3.62636092e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6032 0.0004 0.0001 0.6032 -49.3863 -50.7498 -48.1047 -0.0002 0.0002 -0.0005 0.0273 -1.3362 1.3089 -0.0002 0.0002 -0.0005 1.8293 -0.0053 0.0012 -0.6535 -0.0014 0.0024 4.7811 -0.0039 0.0008 -0.0010 -468.0495 -353.6236 -302.4105 -0.0101 0.0120 0.0363 -0.0041 0.0073 -0.0061 -155.5524 -123.0379 -111.0149 -0.0063 0.0062 0.0013 0 -311.5761785 1.446E-9 1.451E-4 0.0203006,-0.9934339,0.9731332,-0.0001697,0.0001529,-0.0003476 C01 [X(C8H12)] -0.2373123 0.000139 0.0000363 @ 0.000141341 -0.000001992 -0.000047533 0.000147803 0.000001467 0.000040520 -0.000115093 0.000226317 -0.000062384 -0.000116374 -0.000228029 -0.000062667 -0.000111971 0.000230434 0.000063480 -0.000111392 -0.000234930 0.000061654 0.000340287 0.000010710 0.000009651 -0.000673406 -0.000007527 -0.000001973 0.000012744 0.000001296 0.000005892 0.000013996 0.000000543 -0.000006413 0.000022332 -0.000112286 0.000025502 0.000006131 -0.000222422 0.000084395 0.000007273 0.000223252 0.000085894 0.000022089 0.000111230 0.000025991 0.000002423 -0.000220786 -0.000086104 0.000022106 -0.000113748 -0.000025655 0.000023104 0.000114571 -0.000026047 0.000002769 0.000220619 -0.000085240 0.000181808 0.000000372 -0.000102097 0.000182029 0.000000908 0.000103135 96.0856 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000141635 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2846.inp" -scrdir="/scratch/" chk=000141635-Freq.chk nprocshared=4 mem=3GB #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 000141635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000673 0.000145 0.004499 0.001423 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.261097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.6217976118 104 240 104 30 30 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 20 20 20 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 96.0856 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.298337 0.000000 1.563857 2.465491 0.000000 1.563846 2.465484 2.528994 0.000000 2.465497 1.563844 1.580722 2.982381 0.000000 2.465484 1.563830 2.982368 1.580718 2.529022 0.000000 1.530452 1.530479 2.382459 2.382489 2.382449 2.382481 0.000000 2.626421 2.626432 3.538416 3.538641 3.538389 3.538619 1.350869 0.000000 1.100909 3.344940 2.255519 2.255501 3.456721 3.456706 2.251687 2.918039 0.000000 3.344937 1.100910 3.456718 3.456709 2.255498 2.255485 2.251712 2.918043 4.340796 0.000000 2.222076 3.242558 1.105215 2.703767 2.248778 3.338541 3.346724 4.560575 2.748461 4.252806 0.000000 2.212368 3.216098 1.104966 3.500013 2.228977 3.999696 2.841161 3.692177 2.517685 4.077933 1.785586 0.000000 2.212369 3.216099 3.500021 1.104967 3.999714 2.228983 2.841223 3.692569 2.517672 4.077929 3.699750 4.361088 0.000000 2.222063 3.242559 2.703764 1.105216 3.338560 2.248779 3.346743 4.560740 2.748437 4.252805 2.407616 3.699742 1.785574 0.000000 3.216028 2.212309 2.228977 3.999667 1.104968 3.500009 2.841046 3.692014 4.077852 2.517618 2.990122 2.370680 4.963766 4.409143 0.000000 3.242637 2.222093 2.248789 3.338658 1.105214 2.703904 3.346758 4.560576 4.252878 2.748439 2.426441 2.990059 4.409257 3.418331 1.785592 0.000000 3.242640 2.222098 3.338663 2.248795 2.703925 1.105215 3.346790 4.560754 4.252876 2.748439 3.418325 4.409259 2.990060 2.426454 3.699909 2.407908 0.000000 3.216012 2.212296 3.999657 2.228961 3.500012 1.104970 2.841094 3.692397 4.077829 2.517604 4.409124 4.963749 2.370670 2.990111 4.361020 3.699890 1.785582 0.000000 3.599598 2.942970 4.345142 4.345380 3.990651 3.990918 2.139285 1.096516 4.001408 2.810229 5.396125 4.492798 4.493214 5.396307 3.968943 4.958078 4.958290 3.969408 0.000000 2.942972 3.599615 3.990699 3.990950 4.345129 4.345364 2.139283 1.096518 2.810237 4.001415 4.958115 3.969128 3.969584 4.958302 4.492646 5.396144 5.396332 4.493040 1.869216 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:8,3,5,4,6,7,1,2/E:(2,3,4,5)(7,8)/CRV:1.3,6.3/rA:20CCCCCCC3C3HHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1s2;s7;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.7128245 2.1931563 2.0405849 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= 2628 NPrTT= 13084 LenC2= 2611 LenP2D= 9900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -311.397007938418 -311.447533230589 -0.050525292172 -311.569669430414 -0.122136199825 -311.567991649059 0.001677781355 -311.575901466417 -0.007909817358 -311.575975160270 -0.000073693853 -311.575982520223 -0.000007359953 -311.576177973583 -0.000195453360 -311.576178461169 -0.000000487586 -311.576178382810 0.000000078359 -311.576178481900 -0.000000099090 -311.576178483085 -0.000000001185 -311.576178483108 -0.000000000023 -311.576178483107 0.000000000001 -311.576178483 14 3.098251046156e+02 -1.485489023678e+03 4.824659429679e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15924451. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15926020. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.52D-15 1.59D-09 XBig12= 1.25D+02 8.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.52D-15 1.59D-09 XBig12= 1.66D+01 1.30D+00. 60 vectors produced by pass 2 Test12= 3.52D-15 1.59D-09 XBig12= 6.13D-02 5.43D-02. 60 vectors produced by pass 3 Test12= 3.52D-15 1.59D-09 XBig12= 7.70D-06 5.06D-04. 26 vectors produced by pass 4 Test12= 3.52D-15 1.59D-09 XBig12= 3.63D-09 1.86D-05. 2 vectors produced by pass 5 Test12= 3.52D-15 1.59D-09 XBig12= 5.05D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 3.52D-15 1.59D-09 XBig12= 3.35D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.137 -0.002 70.410 0.000 0.000 73.392 163.912 -0.005 107.025 0.000 0.000 116.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.700S 2017-07-14T18:24:01.000+02:00 -9.90019 -9.89754 -9.89753 -9.88836 -9.88835 -9.88830 -9.88830 -9.88052 -0.79086 -0.66285 -0.66049 -0.64963 -0.56406 -0.53471 -0.47738 -0.46107 -0.43774 -0.40235 -0.39886 -0.37175 -0.33905 -0.33618 -0.30491 -0.30428 -0.30301 -0.30182 -0.27558 -0.25119 -0.24845 -0.21293 -0.00931 0.07917 0.10078 0.10384 0.11457 0.11888 0.13492 0.13737 0.15500 0.15594 0.15925 0.17159 0.17874 0.18758 0.19526 0.20109 0.22408 0.23959 0.25861 0.26174 0.27025 0.27747 0.29469 0.29511 0.30307 0.30531 0.31589 0.33171 0.35982 0.40190 0.41791 0.42791 0.43176 0.43843 0.44322 0.45503 0.47537 0.48349 0.50900 0.52083 0.57055 0.57926 0.60685 0.63316 0.66254 0.70519 0.79871 0.89950 0.92262 0.96285 0.99871 1.00616 1.01246 1.06280 1.09276 1.10421 1.11209 1.15894 1.19405 1.19965 1.20601 1.23805 1.25131 1.30550 1.42719 1.51481 22.41948 22.54739 22.60765 22.61920 22.65653 22.66556 22.71180 22.72441 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 C C C C C C C C H H H H H H H H H H H H -0.313149 -0.313126 -0.453203 -0.453208 -0.453202 -0.453207 0.557966 -0.798314 0.250432 0.250432 0.202297 0.229976 0.229976 0.202297 0.229966 0.202302 0.202305 0.229963 0.224750 0.224748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.062717 -0.062694 -0.020930 -0.020934 -0.020934 -0.020939 0.557966 -0.348817 0.00000 -2.37312171e-01 8.76112362e-05 6.20321488e-06 9.41374386e+01 -2.14528607e-03 7.04098632e+01 -1.47605214e-05 1.46194111e-04 7.33919927e+01 0.0002 0.0003 0.0006 23.0335 25.6674 33.8735 148.8912 149.8990 278.9306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 148.2661 149.8104 278.9260 375.8273 377.0911 518.6653 625.8698 683.9761 728.3205 732.0601 789.8929 806.9992 831.3775 867.4576 884.5784 898.4990 935.5230 940.9214 950.7301 998.5078 1003.3134 1014.6048 1064.9330 1106.5217 1119.4127 1169.9950 1174.4608 1201.4186 1224.9010 1236.8502 1240.3004 1251.6127 1269.3698 1294.9965 1299.7773 1304.2731 1432.8723 1458.0064 1472.0983 1472.7792 1490.8737 1711.4232 2993.7748 2994.9657 3009.1238 3009.6628 3047.7657 3050.8581 3071.0204 3073.8533 3075.7530 3083.3842 3084.8295 3185.4812 1.7701 3.1192 1.8625 1.8849 2.4212 3.2001 4.3792 3.3579 1.1173 3.7875 1.6207 1.3164 2.3061 2.1186 2.9036 3.6664 1.3803 1.7122 1.6566 2.4541 1.5690 2.1157 1.6358 1.1022 1.0732 1.8103 1.5502 1.1714 1.7138 1.4735 1.7764 1.3897 1.3027 1.4862 1.3802 1.6809 1.1557 1.0786 1.0906 1.0831 1.0942 6.9753 1.0580 1.0580 1.0615 1.0615 1.1061 1.1044 1.1061 1.0892 1.1011 1.0871 1.0706 1.1140 0.0229 0.0412 0.0854 0.1569 0.2029 0.5072 1.0107 0.9256 0.3492 1.1959 0.5958 0.5051 0.9391 0.9393 1.3386 1.7439 0.7118 0.8931 0.8823 1.4416 0.9306 1.2832 1.0930 0.7951 0.7923 1.4601 1.2598 0.9962 1.5150 1.3281 1.6100 1.2826 1.2367 1.4684 1.3738 1.6847 1.3980 1.3509 1.3925 1.3842 1.4329 12.0372 5.5872 5.5914 5.6630 5.6651 6.0537 6.0566 6.1461 6.0636 6.1373 6.0897 6.0025 6.6601 0.0000 0.7277 0.0223 0.1203 0.2448 0.0000 0.0037 7.6462 0.0000 0.2236 2.7187 9.0440 4.2262 2.6745 1.4525 1.4574 81.7877 0.0000 0.5692 1.6407 0.0000 0.0099 5.1089 0.3693 5.2171 3.0888 2.9203 0.0000 1.3487 2.7228 0.0000 1.2293 0.0000 0.6008 1.9045 1.5491 3.1947 0.0000 10.8581 7.2931 3.3572 28.4247 69.3430 0.0001 87.4967 53.1660 0.0000 4.7228 41.4895 70.2622 55.5833 12.0800 37.4650 19.5757 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.11 0.06 -0.04 -0.11 0.06 0.04 -0.11 -0.06 -0.04 0.11 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.16 0.24 -0.20 0.31 0.02 0.10 -0.31 0.02 -0.10 -0.16 0.24 0.20 -0.31 -0.02 0.10 -0.16 -0.24 -0.20 0.16 -0.24 0.20 0.31 -0.02 -0.10 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 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