Gaussian 09 GINC-KIMIK2035 CBGUSER 000294601 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000294601.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 7 24 10 5 5 16 7 9 10 17 8 18 11 12 19 20 21 13 14 22 15 23 25 26 27 16 28 16 29 1.4443 0.9789 1.2097 1.2205 1.2204 1.4794 1.5449 1.5252 1.5384 1.1205 1.5161 1.1177 1.4035 1.4029 1.0981 1.0987 1.0974 1.4969 1.3944 1.0912 1.3937 1.0943 1.0967 1.1011 1.1011 1.4036 1.0958 1.4038 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 3 3 4 7 7 7 9 9 10 1 1 1 6 6 8 7 7 11 6 6 6 19 19 20 2 2 6 8 8 14 8 8 15 10 10 10 25 25 26 11 11 16 12 12 16 5 5 14 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 24 4 16 16 9 10 17 10 17 17 6 8 18 8 18 18 11 12 12 19 20 21 20 21 21 6 13 13 14 22 22 15 23 23 25 26 27 26 27 27 16 28 28 16 29 29 14 15 15 110.4995 124.776 117.5976 117.6263 113.0063 108.72 107.2855 108.1132 109.7873 109.9068 102.8347 109.0124 108.7464 113.2809 110.9446 111.5696 119.895 119.8729 120.2315 111.5652 111.8104 111.4683 107.5152 106.927 107.2915 121.3716 122.901 115.7251 120.0724 120.2706 119.6569 120.2395 119.198 120.5614 112.7085 111.2905 110.8292 107.6425 107.2796 106.8116 119.1618 121.0298 119.8083 119.0384 121.0946 119.8669 119.356 119.3881 121.2559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 3 3 4 4 9 9 9 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 9 9 17 17 1 1 6 6 18 18 7 7 12 12 7 7 11 11 2 2 2 6 6 6 8 8 22 22 8 8 23 23 11 11 28 28 12 12 29 29 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 18 14 15 14 15 1 8 18 1 8 18 1 8 18 19 20 21 19 20 21 19 20 21 2 13 2 13 2 13 11 12 11 12 11 12 14 22 14 22 15 23 15 23 25 26 27 25 26 27 16 28 16 28 16 29 16 29 5 15 5 15 5 14 5 14 163.8028 -75.7156 46.1258 0.2262 -179.8227 -179.8389 0.1122 163.5394 46.0383 -80.3477 -76.4266 166.0722 39.6862 42.3874 -75.1138 158.5002 -62.1312 58.3147 178.4072 177.4878 -62.0663 58.0262 57.593 178.0389 -61.8686 -43.3722 137.1752 79.6543 -99.7983 -160.5262 20.0213 149.2765 -30.4563 -96.8924 83.3748 29.1617 -150.5712 -179.9192 0.1716 -0.1873 179.9035 179.8424 0.2164 0.1105 -179.5155 -129.8966 -8.8529 109.8569 49.5467 170.5904 -70.6998 0.0897 -179.9952 179.9995 -0.0854 0.0617 -179.9813 179.6825 -0.3604 -179.965 0.0848 0.1188 -179.8313 179.8893 -0.1606 -0.0683 179.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6683 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00198 0.00360 0.00503 0.00539 0.00642 0.00869 0.01438 0.01644 0.02037 0.02070 0.02084 0.02112 0.02113 0.02122 0.02129 0.02772 0.04145 0.04503 0.05183 0.05546 0.05577 0.05698 0.05998 0.06868 0.07579 0.08074 0.09613 0.15131 0.15740 0.15832 0.15995 0.15999 0.16000 0.16002 0.16024 0.16030 0.16107 0.16251 0.16473 0.17658 0.18062 0.20363 0.22003 0.22915 0.23215 0.24090 0.24956 0.25006 0.25010 0.25080 0.25491 0.28281 0.29049 0.30173 0.31128 0.31622 0.31829 0.32372 0.32945 0.33558 0.33649 0.33863 0.33975 0.34019 0.34107 0.34159 0.34193 0.34328 0.34678 0.40326 0.41446 0.41866 0.45059 0.45504 0.45685 0.47337 0.51609 0.70644 0.95176 0.99255 RFO step: Lambda=-5.54871373D-08. 1 2 3 0.00196770 0.00000250 0.00000000 0.00000185 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.79617 1.87185 2.38024 2.44091 2.44094 2.80457 2.93832 2.92179 2.92812 2.09065 2.87614 2.09952 2.68048 2.68441 2.08533 2.08713 2.08704 2.86238 2.66199 2.07134 2.65874 2.06863 2.09169 2.08041 2.09122 2.66734 2.06544 2.67077 2.06583 1.90803 2.16492 2.05931 2.05896 1.96275 1.86633 1.87860 1.91659 1.92494 1.91311 1.81650 1.94037 1.92559 1.98211 1.87600 1.92000 2.10505 2.09593 2.08218 1.94290 1.92380 1.92976 1.90365 1.88290 1.87917 2.08913 2.14550 2.04852 2.10945 2.08750 2.08624 2.10663 2.07665 2.09982 1.93342 1.93602 1.88863 1.91713 1.86832 1.91890 2.06770 2.13001 2.08546 2.07032 2.12981 2.08306 2.07614 2.07696 2.13007 3.03574 -1.10719 1.02789 0.00522 -3.14098 -3.13689 0.00010 -3.13219 1.03840 -1.08957 -1.02711 -3.13970 1.01552 1.02730 -1.08529 3.06992 -1.01687 1.09796 -3.10954 -3.09278 -0.97795 1.09774 1.08023 -3.08812 -1.01243 -1.16439 1.96738 0.96988 -2.18154 3.08716 -0.06426 2.46132 -0.68804 -1.78032 1.35351 0.32301 -2.82635 3.12636 -0.01903 -0.00753 3.13026 -3.12686 0.02841 0.00708 -3.12085 -2.18439 -0.05053 2.05575 0.96738 3.10124 -1.07567 0.00281 3.13950 -3.13498 0.00171 -0.00193 3.14133 3.12581 -0.01411 3.13935 0.00251 0.00253 -3.13431 -3.13978 -0.00294 0.00019 3.13703 0.00004 0.00000 -0.00001 -0.00003 -0.00004 -0.00007 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00008 -0.00002 -0.00011 -0.00006 -0.00006 -0.00012 -0.00012 0.00015 -0.00005 -0.00006 0.00003 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00006 0.00000 0.00005 0.00001 0.00006 0.00001 0.00016 -0.00010 0.00005 0.00005 0.00003 0.00016 0.00000 -0.00006 -0.00019 0.00006 0.00002 0.00001 0.00002 0.00006 0.00009 -0.00018 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00008 0.00010 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00013 0.00002 0.00028 -0.00014 0.00007 -0.00009 0.00007 -0.00002 -0.00005 0.00008 -0.00003 -0.00005 0.00007 0.00006 -0.00013 -0.00141 -0.00131 -0.00153 -0.00014 -0.00014 0.00015 0.00014 -0.00040 -0.00045 -0.00032 -0.00034 -0.00040 -0.00026 -0.00018 -0.00024 -0.00011 -0.00090 -0.00088 -0.00091 -0.00108 -0.00107 -0.00110 -0.00100 -0.00098 -0.00102 0.00142 0.00206 0.00153 0.00216 0.00130 0.00193 0.00052 0.00049 0.00059 0.00057 0.00061 0.00059 -0.00003 0.00006 0.00000 0.00009 0.00002 0.00019 -0.00001 0.00016 0.00099 0.00074 0.00082 0.00033 0.00008 0.00015 0.00001 -0.00003 -0.00008 -0.00012 0.00001 0.00000 -0.00016 -0.00017 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00007 0.00003 0.00003 -0.00018 0.00008 -0.00004 0.00001 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00020 0.00012 -0.00008 -0.00005 -0.00002 -0.00011 0.00005 0.00001 0.00002 0.00005 0.00004 -0.00011 -0.00001 0.00007 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00015 0.00005 -0.00006 0.00013 0.00007 -0.00003 -0.00006 0.00006 0.00000 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00009 -0.00003 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00090 -0.00085 -0.00090 0.00016 0.00014 -0.00029 -0.00031 -0.00040 -0.00032 -0.00039 -0.00047 -0.00039 -0.00046 -0.00044 -0.00037 -0.00043 -0.00080 -0.00071 -0.00075 -0.00066 -0.00056 -0.00061 -0.00073 -0.00064 -0.00068 0.00072 0.00072 0.00063 0.00064 0.00069 0.00070 0.00060 0.00060 0.00062 0.00062 0.00067 0.00067 0.00001 -0.00008 0.00001 -0.00008 -0.00002 -0.00013 -0.00002 -0.00013 0.00066 0.00059 0.00062 0.00066 0.00059 0.00062 -0.00001 -0.00003 0.00008 0.00006 0.00003 -0.00005 0.00014 0.00007 -0.00001 0.00002 0.00002 0.00004 0.00000 -0.00002 0.00007 0.00005 0.00011 0.00000 -0.00004 -0.00003 -0.00003 -0.00031 -0.00004 0.00011 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00011 -0.00005 0.00000 -0.00005 -0.00001 0.00004 0.00005 -0.00004 0.00005 0.00003 0.00007 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00001 0.00005 0.00006 -0.00005 -0.00017 0.00011 0.00006 -0.00011 0.00002 0.00013 0.00007 -0.00016 0.00001 -0.00001 0.00000 -0.00012 0.00001 -0.00002 0.00015 0.00005 -0.00005 -0.00007 -0.00002 0.00009 -0.00002 0.00007 -0.00005 -0.00002 -0.00002 0.00003 -0.00012 -0.00005 0.00037 -0.00017 0.00005 -0.00008 0.00011 -0.00006 -0.00005 0.00009 -0.00003 -0.00006 0.00008 0.00008 -0.00016 -0.00231 -0.00217 -0.00243 0.00002 -0.00001 -0.00014 -0.00017 -0.00079 -0.00077 -0.00071 -0.00081 -0.00079 -0.00073 -0.00062 -0.00061 -0.00054 -0.00169 -0.00159 -0.00166 -0.00174 -0.00163 -0.00171 -0.00173 -0.00163 -0.00170 0.00214 0.00278 0.00216 0.00280 0.00199 0.00263 0.00112 0.00109 0.00121 0.00118 0.00128 0.00125 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00003 0.00003 0.00166 0.00133 0.00144 0.00099 0.00066 0.00077 0.00000 -0.00006 0.00000 -0.00006 0.00004 -0.00005 -0.00002 -0.00010 -0.00001 0.00001 0.00004 0.00007 0.00000 -0.00003 0.00008 0.00005 2.79628 1.87185 2.38019 2.44088 2.44090 2.80427 2.93827 2.92190 2.92808 2.09064 2.87618 2.09951 2.68047 2.68442 2.08533 2.08713 2.08706 2.86228 2.66194 2.07134 2.65869 2.06862 2.09174 2.08045 2.09118 2.66740 2.06547 2.67084 2.06586 1.90799 2.16495 2.05928 2.05896 1.96277 1.86639 1.87866 1.91655 1.92477 1.91322 1.81656 1.94026 1.92561 1.98224 1.87607 1.91984 2.10506 2.09592 2.08218 1.94278 1.92381 1.92973 1.90380 1.88295 1.87912 2.08906 2.14548 2.04861 2.10942 2.08757 2.08619 2.10662 2.07663 2.09986 1.93330 1.93597 1.88901 1.91697 1.86837 1.91882 2.06781 2.12995 2.08542 2.07041 2.12978 2.08299 2.07622 2.07705 2.12991 3.03343 -1.10936 1.02546 0.00524 -3.14098 -3.13703 -0.00007 -3.13298 1.03763 -1.09028 -1.02791 -3.14049 1.01479 1.02667 -1.08590 3.06938 -1.01857 1.09637 -3.11120 -3.09452 -0.97958 1.09604 1.07850 -3.08975 -1.01413 -1.16225 1.97016 0.97204 -2.17874 3.08915 -0.06163 2.46244 -0.68695 -1.77911 1.35470 0.32429 -2.82509 3.12634 -0.01905 -0.00752 3.13027 -3.12686 0.02846 0.00705 -3.12082 -2.18273 -0.04920 2.05719 0.96837 3.10190 -1.07490 0.00281 3.13944 -3.13499 0.00165 -0.00189 3.14128 3.12579 -0.01421 3.13934 0.00252 0.00257 -3.13424 -3.13979 -0.00297 0.00026 3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.007957 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 7 24 10 5 5 16 7 9 10 17 8 18 11 12 19 20 21 13 14 22 15 23 25 26 27 16 28 16 29 1.4797 0.9905 1.2596 1.2917 1.2917 1.4841 1.5549 1.5461 1.5495 1.1063 1.522 1.111 1.4184 1.4205 1.1035 1.1045 1.1044 1.5147 1.4087 1.0961 1.4069 1.0947 1.1069 1.1009 1.1066 1.4115 1.093 1.4133 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 3 3 4 7 7 7 9 9 10 1 1 1 6 6 8 7 7 11 6 6 6 19 19 20 2 2 6 8 8 14 8 8 15 10 10 10 25 25 26 11 11 16 12 12 16 5 5 14 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 24 4 16 16 9 10 17 10 17 17 6 8 18 8 18 18 11 12 12 19 20 21 20 21 21 6 13 13 14 22 22 15 23 23 25 26 27 26 27 27 16 28 28 16 29 29 14 15 15 109.3222 124.0408 117.9896 117.9697 112.4576 106.9331 107.636 109.8127 110.2909 109.6133 104.0781 111.175 110.3283 113.5663 107.4866 110.0081 120.6106 120.088 119.2999 111.3199 110.2257 110.567 109.0713 107.8821 107.6684 119.6981 122.928 117.3713 120.8623 119.6047 119.5326 120.7012 118.9831 120.311 110.777 110.9255 108.2107 109.8437 107.0466 109.9449 118.4705 122.0407 119.4882 118.6205 122.029 119.3504 118.9541 119.0013 122.044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 3 3 4 4 9 9 9 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 9 9 17 17 1 1 6 6 18 18 7 7 12 12 7 7 11 11 2 2 2 6 6 6 8 8 22 22 8 8 23 23 11 11 28 28 12 12 29 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 7 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 18 14 15 14 15 1 8 18 1 8 18 1 8 18 19 20 21 19 20 21 19 20 21 2 13 2 13 2 13 11 12 11 12 11 12 14 22 14 22 15 23 15 23 25 26 27 25 26 27 16 28 16 28 16 29 16 29 5 15 5 15 5 14 5 173.935 -63.4371 58.8939 0.299 -179.9647 -179.7306 0.0057 -179.4613 59.4961 -62.4276 -58.8489 -179.8915 58.1847 58.8598 -62.1828 175.8935 -58.2626 62.9082 -178.1634 -177.2032 -56.0323 62.8961 61.8928 -176.9363 -58.0079 -66.7145 112.7224 55.5699 -124.9932 176.8815 -3.6816 141.0231 -39.4217 -102.0045 77.5507 18.507 -161.9378 179.1271 -1.0906 -0.4316 179.3507 -179.1556 1.6276 0.4054 -178.8114 -125.1561 -2.8951 117.7859 55.4267 177.6877 -61.6313 0.161 179.8802 -179.6214 0.0978 -0.1106 179.9849 179.0958 -0.8087 179.8716 0.1436 0.1451 -179.5828 -179.8964 -0.1686 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405894 0.000000 7.209902 8.867317 0.000000 6.848159 9.147589 2.162924 0.000000 6.393897 8.384992 1.220547 1.220383 0.000000 2.337559 2.401541 7.203821 7.155758 6.544800 0.000000 1.444291 2.847331 6.433928 6.434743 5.777138 1.544947 0.000000 2.410634 4.238653 4.945831 4.946946 4.261055 2.556734 1.516084 0.000000 3.715695 3.100301 6.765542 6.997497 6.276939 1.525160 2.560236 2.950404 0.000000 2.951297 1.209650 8.600210 8.650554 7.999495 1.538384 2.505808 3.867772 2.480249 0.000000 3.662900 4.766664 4.129594 4.725272 3.764598 3.449128 2.527722 1.403497 3.312523 4.640217 0.000000 2.773413 5.326345 4.723127 4.129974 3.763319 3.328500 2.526961 1.402936 3.808605 4.739937 2.433273 0.000000 3.810112 2.381393 9.767114 9.608819 9.078291 2.570283 3.749338 5.052782 3.416556 1.496886 5.967882 5.666505 0.000000 4.782311 6.148240 2.736598 3.575297 2.488917 4.662553 3.810921 2.423943 4.355704 5.961385 1.394405 2.808606 7.225019 0.000000 4.137083 6.594184 3.575608 2.737812 2.489429 4.574396 3.810941 2.424890 4.747217 6.040196 2.811500 1.393712 6.977248 2.446500 0.000000 4.958587 6.929904 2.313286 2.313497 1.479386 5.110802 4.297753 2.781670 4.963313 6.546506 2.412875 2.410858 7.652096 1.403628 1.403751 0.000000 2.395088 3.275500 7.413978 7.044771 6.612048 1.120479 2.161263 2.907671 2.176838 2.189961 4.032868 3.195682 2.619489 5.077410 4.438962 5.230973 0.000000 2.091136 2.438696 6.774931 7.058572 6.274648 2.206959 1.117706 2.189454 3.003919 2.610860 2.692694 3.414333 4.031582 4.064566 4.577500 4.821934 3.082058 0.000000 3.997409 4.106591 5.861832 6.042542 5.354603 2.182453 2.849826 2.654245 1.098100 3.458065 2.900330 3.282113 4.337521 3.666904 3.979111 4.129734 2.515497 3.468125 0.000000 4.157744 2.935098 6.765698 7.318505 6.451416 2.185948 2.824216 3.214857 1.098684 2.756269 3.179894 4.337819 3.915912 4.277059 5.201593 5.162455 3.106475 2.861298 1.771757 0.000000 4.502423 3.451160 7.604182 7.779499 7.118354 2.180749 3.517529 3.993865 1.097446 2.717331 4.378417 4.704047 3.217030 5.337373 5.610321 5.874542 2.541157 3.958523 1.764073 1.768692 0.000000 4.027515 4.347558 4.794479 5.688255 4.641002 3.554807 2.734603 2.168995 3.276566 4.468422 1.091202 3.423057 5.897232 2.154265 3.902700 3.403179 4.378503 2.485480 3.128393 2.790722 4.317938 0.000000 2.436728 5.361512 5.697201 4.811011 4.652506 3.329387 2.715801 2.159572 4.116229 4.633409 3.418711 1.094347 5.326388 3.902782 2.165882 3.410587 2.887617 3.725787 3.735739 4.813451 4.881187 4.318630 0.000000 0.978921 3.901815 7.238338 6.911421 6.452736 3.209488 2.008611 2.729425 4.509340 3.694649 3.826213 3.073935 4.614497 4.878959 4.310836 5.064366 3.368275 2.285263 4.752029 4.803512 5.368981 4.165137 2.829257 0.000000 4.426880 3.164775 9.765801 9.566574 9.075946 2.796886 4.222696 5.319737 3.260672 2.170472 6.194944 5.828445 1.096715 7.351445 7.044397 7.712998 2.646343 4.656370 4.089525 3.909926 2.747963 6.184490 5.501732 5.323301 0.000000 4.645451 2.558653 10.697529 10.637340 10.059500 3.515023 4.587674 5.967644 4.234732 2.156422 6.791342 6.679814 1.101142 8.096228 8.002720 8.620568 3.703600 4.658877 5.237584 4.539066 3.956476 6.587591 6.364573 5.344681 1.774067 0.000000 3.524688 3.046324 9.970809 9.597494 9.177828 2.927612 3.876668 5.169803 4.065667 2.150618 6.268385 5.570211 1.101073 7.489447 6.912760 7.755890 2.651585 4.292709 4.845725 4.689313 3.986303 6.342369 5.036178 4.296671 1.769893 1.768109 0.000000 5.758735 6.780463 2.426191 3.905079 2.694937 5.504646 4.698757 3.424443 5.011553 6.715673 2.172627 3.904229 8.032304 1.095761 3.433735 2.167945 6.019199 4.778078 4.341443 4.744831 5.948663 2.499202 4.998467 5.811308 8.145000 8.845181 8.386296 0.000000 4.793102 7.484485 3.906888 2.429068 2.696723 5.371281 4.698143 3.425175 5.604629 6.838243 3.907038 2.172605 7.633865 3.434036 1.095666 2.168606 5.046788 5.537854 4.802489 6.165245 6.376632 4.998237 2.516016 4.952677 7.648729 8.692298 7.457798 4.329034 0.000000 1.5579560 0.2186233 0.2103588 -9.99747 -9.97413 -9.97113 -9.94007 -9.93864 -9.93787 -9.93278 -9.92975 -9.92577 -9.90331 -9.90274 -1.17381 -1.00332 -0.99314 -0.96101 -0.82657 -0.76456 -0.73892 -0.71249 -0.68710 -0.66304 -0.62192 -0.58446 -0.56935 -0.53848 -0.50397 -0.50378 -0.49503 -0.47788 -0.46526 -0.45284 -0.43302 -0.42547 -0.42176 -0.41375 -0.41064 -0.40559 -0.37996 -0.37316 -0.36417 -0.35530 -0.34776 -0.33615 -0.32876 -0.32518 -0.32187 -0.29398 -0.27838 -0.26284 -0.26151 -0.25976 -0.24370 -0.24138 -0.21155 -0.12438 -0.06613 -0.06387 -0.04462 0.02906 0.06413 0.07372 0.07630 0.09170 0.09948 0.11109 0.11530 0.12013 0.13125 0.13308 0.14326 0.15012 0.15513 0.16116 0.16671 0.16993 0.17774 0.18503 0.19035 0.19678 0.20893 0.21307 0.22625 0.24401 0.25423 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0.81399 0.74973 0.55758 0.92026 0.93600 0.77557 0.04425 0.15867 0.22516 1.17417 0.81425 0.72877 0.70724 0.91349 0.91730 0.92559 0.20106 0.21423 0.21681 1.17436 0.81401 0.75356 0.56141 0.93030 0.93162 0.76262 0.11153 0.12002 0.21322 1.17436 0.81401 0.75343 0.56424 0.93496 0.93301 0.75655 0.10353 0.12759 0.20260 1.17437 0.81396 0.76769 0.36413 0.78294 0.95422 0.85123 -0.03276 -0.20833 0.19399 0.50675 0.24927 0.50789 0.23458 0.51146 0.23998 0.51155 0.25464 0.51387 0.25687 0.51617 0.22454 0.51004 0.20249 0.49192 0.15683 0.50890 0.25061 0.50646 0.23890 0.50295 0.23764 0.50683 0.20941 0.50677 0.20984 3.9786 1.1408 -0.2563 4.1468 -125.2691 -93.0309 -88.1231 8.5114 8.7979 0.5173 -23.1281 9.1101 14.0179 8.5114 8.7979 0.5173 128.8989 -1.6466 -25.0186 -11.1018 45.3850 -0.2930 2.6437 0.3538 -1.4860 -0.3022 -6194.5613 -521.9078 -406.0053 149.5133 265.6850 -57.5373 40.3540 29.0688 54.2035 -1075.0949 -954.1502 -177.4923 31.1192 34.0115 -30.3572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.417854 0.000000 7.356132 9.205149 0.000000 7.012670 9.402352 2.281404 0.000000 6.501848 8.634266 1.291673 1.291688 0.000000 2.392985 2.433371 7.312148 7.215389 6.581483 0.000000 1.479671 3.003479 6.523148 6.520480 5.815284 1.554889 0.000000 2.476455 4.433365 5.030704 5.030138 4.293380 2.574190 1.521988 0.000000 3.805284 2.964837 7.053588 7.283967 6.518070 1.546143 2.577780 3.090124 0.000000 2.766686 1.259568 8.774636 8.701568 8.064681 1.549493 2.494403 3.887912 2.532892 0.000000 3.705995 5.079367 4.183068 4.803782 3.779457 3.529703 2.554806 1.418448 3.499147 4.804930 0.000000 2.908546 5.453483 4.805942 4.182933 3.780797 3.307915 2.549928 1.420530 3.970999 4.659613 2.449909 0.000000 3.312830 2.440295 9.806408 9.429610 8.962448 2.617898 3.584827 4.901689 3.720499 1.514708 6.022292 5.336510 0.000000 4.858739 6.463313 2.775246 3.651803 2.494629 4.741759 3.853426 2.458926 4.583624 6.120021 1.408666 2.836411 7.263408 0.000000 4.273740 6.761782 3.654062 2.776772 2.496782 4.575464 3.847671 2.457280 4.954581 6.003517 2.833168 1.406946 6.698685 2.471160 0.000000 5.060954 7.169620 2.381248 2.381014 1.484115 5.144131 4.331177 2.809265 5.189108 6.603853 2.423296 2.425265 7.529514 1.411498 1.413311 0.000000 2.582421 3.322143 7.342195 6.918590 6.467775 1.106325 2.164250 2.815657 2.191095 2.185343 3.973069 3.047438 2.635827 4.991950 4.283279 5.093233 0.000000 2.136820 2.676938 6.818195 7.138927 6.288012 2.165693 1.111020 2.169781 2.812496 2.672030 2.655291 3.446000 3.986876 4.055011 4.613940 4.830078 3.067422 0.000000 4.158421 3.988989 6.078262 6.357098 5.575944 2.202033 2.832996 2.754766 1.103511 3.505559 2.936219 3.510102 4.626695 3.780283 4.243677 4.335169 2.561646 3.183677 0.000000 4.156249 2.673335 7.328614 7.848425 6.948602 2.188865 2.853539 3.486569 1.104462 2.743898 3.594545 4.623238 4.138642 4.765566 5.587384 5.623327 3.105186 2.637738 1.798343 0.000000 4.584963 3.296497 7.849983 7.983390 7.297318 2.193183 3.534903 4.088258 1.104416 2.805181 4.545672 4.784919 3.693553 5.532824 5.731174 6.037092 2.526097 3.820366 1.784914 1.783255 0.000000 4.030176 4.729886 4.841771 5.775023 4.661454 3.671130 2.758205 2.179357 3.435975 4.728445 1.096106 3.442900 6.100185 2.169785 3.929248 3.419022 4.369690 2.412881 3.053224 3.187692 4.503528 0.000000 2.608304 5.408001 5.781479 4.850797 4.668867 3.276530 2.737844 2.173288 4.245422 4.453338 3.436895 1.094672 4.828128 3.930896 2.175409 3.424530 2.745690 3.779823 3.984159 5.009820 4.921271 4.340193 0.000000 0.990542 4.072821 7.231693 6.939142 6.416250 3.275541 2.034827 2.694036 4.571855 3.626528 3.748337 3.104217 4.200176 4.815687 4.326267 5.027912 3.522451 2.400808 4.828379 4.799933 5.441416 4.061307 2.927228 0.000000 4.005229 3.188631 9.916543 9.434672 9.041185 2.865538 4.116952 5.239557 3.720744 2.170023 6.362909 5.518419 1.106877 7.504886 6.795365 7.668395 2.579022 4.659918 4.553707 4.329361 3.415233 6.524770 4.971745 4.958799 0.000000 4.088105 2.593280 10.794990 10.486278 9.985668 3.555889 4.427681 5.838042 4.524869 2.167366 6.893312 6.360685 1.100905 8.189349 7.740380 8.535569 3.714996 4.631433 5.516711 4.754336 4.430048 6.854608 5.861218 4.870004 1.806784 0.000000 2.777196 3.120426 9.614525 9.054006 8.684376 2.871212 3.473092 4.705951 4.246681 2.136968 5.966212 4.935923 1.106625 7.149232 6.305125 7.268703 2.670970 4.033330 5.002499 4.752345 4.392851 6.184474 4.270894 3.602715 1.779875 1.807697 0.000000 5.821860 7.146577 2.428893 3.972793 2.690488 5.606817 4.746566 3.460432 5.249316 6.936469 2.193762 3.929007 8.167386 1.092985 3.450563 2.169276 5.949544 4.766699 4.417468 5.273079 6.175593 2.528956 5.023543 5.731007 8.418246 9.054239 8.121507 0.000000 4.955023 7.617399 3.973249 2.428832 2.690908 5.360439 4.740310 3.459724 5.810867 6.757424 3.925931 2.192254 7.273857 3.449480 1.093191 2.169584 4.886986 5.589271 5.102289 6.537166 6.485337 5.022002 2.539291 5.002835 7.286804 8.335104 6.787871 4.333113 0.000000 1.5092316 0.2140550 0.2041942 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6668 LenP2D= 22323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.00D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.101542749388 -781.136356353921 -0.034813604533 -778.536693007512 2.599663346409 -781.328850775749 -2.792157768236 -781.440988940347 -0.112138164598 -781.347484123063 0.093504817284 -781.522197025378 -0.174712902315 -781.537628545016 -0.015431519638 -781.537980575061 -0.000352030045 -781.538986484884 -0.001005909823 -781.539005237704 -0.000018752820 -781.539010794231 -0.000005556528 -781.539019088142 -0.000008293911 -781.539028113802 -0.000009025660 -781.539032278162 -0.000004164360 -781.538973212209 0.000059065953 -781.538973289664 -0.000000077456 -781.538973302969 -0.000000013305 -781.538973343661 -0.000000040692 -781.538973397293 -0.000000053632 -781.538973399178 -0.000000001885 -781.538973399275 -0.000000000097 -781.538973399288 -0.000000000013 -781.538973399284 0.000000000004 -781.538973399 24 7.789603002767e+02 -3.972153391515e+03 1.338989157820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56529710e+00 4.48833352e-01 -1.00843093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012672796 0.017024884 -0.011714011 0.016777744 -0.067881172 -0.026169701 -0.039221504 -0.083179106 0.029362398 -0.044653731 0.084800765 -0.011891264 0.068592782 -0.001590335 -0.014441912 -0.002746934 0.004716738 -0.003758765 -0.002915703 -0.002249797 0.001438472 0.012125048 -0.007912240 -0.001723950 -0.003529303 -0.002946598 0.010943430 -0.018806723 0.060613230 0.020093795 0.000967873 -0.004193300 0.000806908 0.003946282 0.009205398 -0.002174611 0.018221412 0.005836191 0.001570812 -0.010738255 -0.010424034 0.005077121 -0.010462401 0.009754573 0.000213360 0.009018332 -0.000418075 -0.001774899 0.000377213 -0.008787422 -0.000840600 -0.001595247 0.001425317 0.009293092 -0.003148518 0.001570866 0.000448700 0.001141576 -0.004243048 -0.001176382 0.003854279 0.001684509 0.003405749 0.001932534 -0.002340109 -0.000370642 0.000109589 -0.000846746 -0.000411662 -0.003291571 -0.002531966 -0.008446167 -0.003998072 0.002904661 0.004816987 0.000543709 -0.002804811 -0.000478572 -0.004155160 0.002695709 -0.002240599 -0.000614419 0.001905427 -0.000463151 -0.000403628 -0.001789511 0.000606066 0.084800765 0.020348659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.560216820221 -781.560233306261 -0.000016486040 -781.560233048626 0.000000257635 -781.560233442895 -0.000000394270 -781.560233473909 -0.000000031014 -781.560233480629 -0.000000006720 -781.560233483033 -0.000000002404 -781.560233483285 -0.000000000253 -781.560233483268 0.000000000018 -781.560233483301 -0.000000000034 -781.560233483 10 7.779445066951e+02 -3.941821211038e+03 1.324466928772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85945 0.94355 0.92819 1.26484 1.19367 0.97654 0.48412 0.44909 0.22333 1.13254 0.85913 0.97761 0.86405 1.28192 1.11322 0.97061 0.40745 0.25273 0.35920 1.13276 0.85882 0.99152 0.93089 1.24567 1.00770 1.03183 0.38630 0.25915 0.36231 1.13276 0.85882 0.99155 0.93086 1.28156 0.95138 1.05219 0.40564 0.22873 0.37343 1.15967 0.83046 0.89527 0.64560 1.00484 0.94188 0.96033 0.18090 0.05045 0.30269 1.17433 0.81402 0.72947 0.58754 0.85289 0.91582 0.85729 0.05307 0.14471 0.03718 1.17445 0.81394 0.73609 0.66447 0.87767 0.88465 0.78313 0.08564 0.19560 0.06802 1.17443 0.81387 0.75918 0.42132 0.90765 0.91672 0.74978 -0.15454 -0.28036 0.22181 1.17423 0.81433 0.72245 0.71468 0.92962 0.91102 0.87251 0.22741 0.19557 0.16722 1.17473 0.81381 0.79973 0.34594 0.89718 0.87446 0.64523 0.05318 0.00040 0.13560 1.17438 0.81402 0.75033 0.57590 0.91545 0.93525 0.76531 0.08368 0.15970 0.23235 1.17437 0.81400 0.75058 0.56793 0.92015 0.93378 0.76117 0.06498 0.13646 0.22998 1.17420 0.81427 0.72834 0.71598 0.92510 0.89155 0.92248 0.21815 0.18939 0.21001 1.17438 0.81403 0.75478 0.56672 0.93202 0.93248 0.74852 0.11734 0.10732 0.21316 1.17438 0.81402 0.75440 0.57247 0.92733 0.94017 0.74582 0.09145 0.12856 0.20939 1.17441 0.81400 0.76853 0.37139 0.77161 0.95509 0.84371 -0.06884 -0.21321 0.20839 0.51468 0.24538 0.51166 0.24159 0.51023 0.25373 0.50679 0.25440 0.51013 0.26053 0.51338 0.23281 0.51090 0.21014 0.48602 0.16277 0.50420 0.26434 0.50602 0.24116 0.49963 0.23283 0.50635 0.20556 0.50639 0.20659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.455132 -0.218458 -0.206959 -0.206923 0.027911 -0.166326 -0.283662 0.470122 -0.729038 0.259733 -0.406382 -0.353396 -0.789453 -0.360759 -0.357995 0.374923 0.239944 0.246750 0.236041 0.238812 0.229337 0.253806 0.278958 0.351215 0.231461 0.252817 0.267544 0.288089 0.287020 0.00000 1.26850780e+00 4.37545751e-01 -2.44016826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2242 1.1121 -0.6202 3.4666 -134.0775 -91.5660 -88.6914 11.4088 5.3082 1.0564 -29.2992 13.2123 16.0869 11.4088 5.3082 1.0564 98.4084 -9.6182 -25.4249 -10.4877 43.1493 -7.1435 0.3790 -2.3266 -4.2343 4.3782 -6620.4486 -574.2114 -392.1712 256.6632 123.3439 -11.9210 53.4852 -17.7162 62.5464 -1105.0650 -961.7746 -181.9324 42.1118 8.3292 -15.7836 0 -781.5602335 4.127E-9 2.465E-5 -21.7832119,9.8230126,11.9601993,8.4821593,3.9465174,0.7854212 C01 [X(C11H13N1O4)] 1.2685078 0.4375458 -0.2440168 @ -0.000025106 0.000032925 -0.000042747 -0.000009522 0.000007162 0.000007087 0.000023914 0.000026739 0.000007110 0.000019740 -0.000029600 0.000017211 0.000026044 -0.000002215 -0.000031048 0.000029635 -0.000010937 0.000057756 0.000015794 -0.000017358 0.000020479 -0.000004983 -0.000013305 -0.000011498 -0.000035613 -0.000011999 0.000005872 0.000038490 0.000051308 -0.000043587 -0.000006994 -0.000008940 0.000006947 -0.000020510 0.000019825 -0.000000932 -0.000040833 -0.000038011 0.000009179 0.000054758 0.000013949 -0.000002603 0.000056089 -0.000016678 -0.000011834 -0.000130975 0.000004796 0.000033609 -0.000008773 -0.000006148 -0.000001608 -0.000022153 -0.000000892 -0.000007054 0.000000200 0.000016723 -0.000003990 0.000011734 0.000005623 -0.000004212 0.000013324 -0.000004890 -0.000002497 -0.000006865 -0.000004248 0.000004483 -0.000001789 0.000000073 0.000001311 0.000005398 -0.000011293 -0.000006254 0.000009275 0.000000325 0.000002680 0.000012748 0.000000730 -0.000010480 0.000003395 -0.000002120 -0.000000917 -0.000001673 -0.000009436 0.000003165 -0.000004748 0.000007893 0.000004373 210.1219999999999 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000294601 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10076.inp" -scrdir="/scratch/" chk=000294601-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000044 0.037551 0.011652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.729069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.8494852904 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.417854 0.000000 7.356132 9.205149 0.000000 7.012671 9.402353 2.281404 0.000000 6.501849 8.634266 1.291673 1.291688 0.000000 2.392986 2.433370 7.312149 7.215389 6.581484 0.000000 1.479671 3.003479 6.523147 6.520480 5.815283 1.554890 0.000000 2.476456 4.433366 5.030704 5.030138 4.293380 2.574190 1.521988 0.000000 3.805284 2.964837 7.053588 7.283968 6.518071 1.546143 2.577781 3.090124 0.000000 2.766685 1.259568 8.774636 8.701568 8.064681 1.549493 2.494403 3.887912 2.532892 0.000000 3.705996 5.079368 4.183068 4.803782 3.779457 3.529704 2.554806 1.418449 3.499147 4.804931 0.000000 2.908546 5.453483 4.805943 4.182934 3.780797 3.307915 2.549928 1.420530 3.970999 4.659613 2.449910 0.000000 3.312830 2.440295 9.806409 9.429610 8.962449 2.617898 3.584827 4.901689 3.720499 1.514708 6.022292 5.336510 0.000000 4.858739 6.463313 2.775246 3.651803 2.494629 4.741759 3.853425 2.458926 4.583624 6.120021 1.408666 2.836412 7.263408 0.000000 4.273741 6.761782 3.654063 2.776772 2.496783 4.575465 3.847671 2.457280 4.954582 6.003517 2.833168 1.406946 6.698685 2.471160 0.000000 5.060954 7.169619 2.381249 2.381014 1.484115 5.144131 4.331176 2.809265 5.189108 6.603853 2.423296 2.425265 7.529513 1.411498 1.413311 0.000000 2.582421 3.322142 7.342195 6.918591 6.467776 1.106324 2.164250 2.815658 2.191095 2.185342 3.973069 3.047438 2.635827 4.991950 4.283279 5.093233 0.000000 2.136820 2.676939 6.818194 7.138927 6.288012 2.165693 1.111020 2.169780 2.812497 2.672030 2.655291 3.446000 3.986877 4.055011 4.613940 4.830077 3.067421 0.000000 4.158421 3.988989 6.078262 6.357098 5.575945 2.202033 2.832996 2.754767 1.103511 3.505559 2.936219 3.510102 4.626695 3.780283 4.243677 4.335168 2.561647 3.183677 0.000000 4.156250 2.673335 7.328614 7.848426 6.948603 2.188865 2.853540 3.486569 1.104462 2.743898 3.594546 4.623238 4.138642 4.765566 5.587384 5.623327 3.105186 2.637738 1.798343 0.000000 4.584963 3.296498 7.849983 7.983390 7.297319 2.193183 3.534903 4.088259 1.104416 2.805181 4.545672 4.784919 3.693553 5.532824 5.731174 6.037092 2.526097 3.820366 1.784915 1.783255 0.000000 4.030176 4.729886 4.841771 5.775023 4.661454 3.671131 2.758205 2.179357 3.435975 4.728445 1.096106 3.442901 6.100185 2.169785 3.929248 3.419022 4.369690 2.412881 3.053225 3.187693 4.503529 0.000000 2.608305 5.408001 5.781479 4.850797 4.668867 3.276530 2.737844 2.173288 4.245422 4.453338 3.436895 1.094671 4.828128 3.930896 2.175409 3.424529 2.745691 3.779823 3.984159 5.009821 4.921271 4.340193 0.000000 0.990541 4.072821 7.231693 6.939143 6.416250 3.275541 2.034827 2.694036 4.571855 3.626527 3.748337 3.104216 4.200176 4.815687 4.326266 5.027912 3.522450 2.400807 4.828379 4.799933 5.441416 4.061306 2.927228 0.000000 4.005230 3.188631 9.916544 9.434673 9.041186 2.865538 4.116953 5.239558 3.720744 2.170023 6.362910 5.518419 1.106877 7.504886 6.795365 7.668396 2.579022 4.659919 4.553707 4.329361 3.415233 6.524770 4.971746 4.958799 0.000000 4.088105 2.593279 10.794989 10.486278 9.985668 3.555888 4.427681 5.838042 4.524868 2.167366 6.893312 6.360684 1.100904 8.189348 7.740380 8.535568 3.714995 4.631433 5.516711 4.754336 4.430048 6.854608 5.861217 4.870003 1.806783 0.000000 2.777196 3.120426 9.614525 9.054006 8.684376 2.871212 3.473093 4.705951 4.246681 2.136968 5.966213 4.935923 1.106626 7.149231 6.305125 7.268703 2.670969 4.033330 5.002499 4.752345 4.392851 6.184475 4.270894 3.602715 1.779875 1.807697 0.000000 5.821860 7.146577 2.428893 3.972794 2.690488 5.606817 4.746565 3.460432 5.249315 6.936468 2.193761 3.929008 8.167386 1.092985 3.450563 2.169277 5.949544 4.766698 4.417468 5.273079 6.175593 2.528956 5.023543 5.731007 8.418246 9.054238 8.121507 0.000000 4.955024 7.617400 3.973250 2.428832 2.690909 5.360440 4.740311 3.459725 5.810868 6.757424 3.925932 2.192255 7.273858 3.449481 1.093191 2.169584 4.886986 5.589271 5.102289 6.537167 6.485337 5.022003 2.539292 5.002835 7.286804 8.335104 6.787871 4.333113 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,13,11,12,14,15,6,10,8,16,7,5,2,1,3,4/E:(3,4)(5,6)(15,16)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,15.1,16.1/rA:29OO1O1O1NCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s1s6;s7;s6;s2s6;s8;s8;s10;s11;s12;s5s14s15;s6;s7;s9;s9;s9;s11;s12;s1;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5092313 0.2140550 0.2041942 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6668 LenP2D= 22323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.00D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.108224445443 -781.149866762705 -0.041642317261 -778.590218661853 2.559648100852 -781.322620329073 -2.732401667220 -781.412204411137 -0.089584082064 -781.419073068611 -0.006868657473 -781.532272678665 -0.113199610054 -781.551756625510 -0.019483946845 -781.556301565429 -0.004544939919 -781.560094178559 -0.003792613130 -781.560212518242 -0.000118339683 -781.560217962765 -0.000005444523 -781.560259462071 -0.000041499306 -781.560259127118 0.000000334952 -781.560259503088 -0.000000375970 -781.560259265021 0.000000238068 -781.560259771133 -0.000000506113 -781.560259832038 -0.000000060904 -781.560259833580 -0.000000001543 -781.560259833610 -0.000000000030 -781.560259833619 -0.000000000008 -781.560259834 21 7.779443408120e+02 -3.941820870587e+03 1.324466784651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 5.90D+02 1.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 5.34D+02 6.72D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 8.90D-01 1.16D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 7.19D-04 3.99D-03. 64 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.10D-07 3.27D-05. 8 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.30D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 4.56D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.359 3.708 134.131 8.391 -15.194 91.230 385.752 3.706 330.363 33.994 -72.432 163.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1581.300S 2018-04-17T10:59:27.000+02:00 -18.80544 -18.80537 -18.78817 -18.76399 -14.21615 -9.99897 -9.98458 -9.98454 -9.95301 -9.94833 -9.94743 -9.94407 -9.94146 -9.93156 -9.90368 -9.90348 -1.11445 -0.96249 -0.95914 -0.95329 -0.82754 -0.76576 -0.73655 -0.71652 -0.68325 -0.66494 -0.62193 -0.59100 -0.57196 -0.54287 -0.50560 -0.49071 -0.48163 -0.47370 -0.46459 -0.45250 -0.42970 -0.42782 -0.42498 -0.41240 -0.40947 -0.39825 -0.38075 -0.36688 -0.36422 -0.35814 -0.34424 -0.34207 -0.33318 -0.32335 -0.31060 -0.29876 -0.27526 -0.26991 -0.26453 -0.26186 -0.24821 -0.24343 -0.20880 -0.14448 -0.07600 -0.07452 -0.05618 0.02299 0.04846 0.06074 0.07775 0.08402 0.09072 0.09949 0.10157 0.11276 0.12378 0.13617 0.13798 0.13997 0.14288 0.15471 0.15859 0.16215 0.16664 0.17013 0.17949 0.18541 0.18801 0.20070 0.21549 0.22290 0.24333 0.24699 0.26105 0.26643 0.27463 0.27806 0.29150 0.29965 0.30972 0.31604 0.31776 0.32215 0.33170 0.34000 0.34901 0.36618 0.36725 0.37932 0.39231 0.39698 0.40788 0.40968 0.42212 0.43566 0.44916 0.46526 0.46771 0.47294 0.49405 0.50003 0.51858 0.53152 0.54444 0.55368 0.56079 0.58327 0.59697 0.60032 0.61951 0.63145 0.67123 0.67552 0.69145 0.69620 0.70228 0.73199 0.74177 0.76580 0.81717 0.82530 0.84099 0.85098 0.86905 0.88184 0.89152 0.90399 0.90692 0.94273 0.95244 0.98556 0.99867 1.02628 1.03746 1.05529 1.08004 1.09649 1.11063 1.13948 1.14647 1.16896 1.18673 1.20561 1.22709 1.27820 1.34578 1.37559 1.40089 1.45161 1.53851 1.65509 1.73558 1.75997 22.26598 22.42874 22.50891 22.54103 22.56585 22.59936 22.60952 22.63815 22.65390 22.69530 22.74564 31.33783 41.44342 41.49184 41.54816 41.55505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.455165 -0.218431 -0.206964 -0.206923 0.027938 -0.166564 -0.283396 0.469876 -0.729002 0.259593 -0.406270 -0.353321 -0.789359 -0.360648 -0.357969 0.374791 0.240012 0.246768 0.236049 0.238825 0.229337 0.253821 0.278913 0.351215 0.231457 0.252805 0.267542 0.288063 0.287006 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 O O N C C C C C C C C C C C -0.103950 -0.218431 -0.206964 -0.206923 0.027938 0.073448 -0.036627 0.469876 -0.024791 0.259593 -0.152449 -0.074409 -0.037554 -0.072585 -0.070963 0.374791 0.00000 -1.27434123e+00 -4.86210979e-01 -1.25107326e-04 2.23359142e+02 3.70762464e+00 1.34130689e+02 8.39090561e+00 -1.51938052e+01 9.12304685e+01 -2.0109 -0.0004 0.0001 0.0006 2.0691 11.5336 33.7238 39.8480 48.5445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5959 39.8403 48.4359 62.0252 74.0509 134.6812 156.1394 161.4757 170.5124 215.4466 238.4329 238.8572 273.2227 287.4518 344.2937 351.3387 393.8406 410.9809 436.0387 483.1577 509.5540 531.4018 569.4374 586.2556 625.2434 658.4683 672.7294 738.3183 760.9404 790.5889 827.6695 856.5265 870.9486 900.0659 953.1222 965.0555 991.0042 999.0229 1002.9340 1006.5190 1040.2156 1080.0996 1091.5040 1102.6662 1110.4434 1170.0501 1176.2456 1202.5384 1219.4724 1230.5047 1273.3434 1291.1996 1306.0515 1326.3426 1341.6314 1362.0118 1368.1261 1389.7186 1404.1633 1420.9810 1443.8023 1450.4359 1474.9979 1476.8520 1482.1704 1595.9362 1605.9797 1636.2110 2971.1849 2979.5436 2990.8901 3020.1898 3064.8804 3087.3082 3095.9798 3123.2976 3137.4976 3154.2538 3182.1584 3184.5854 3568.4217 4.9963 4.2115 6.2695 5.3320 5.1592 5.0538 6.5780 4.2347 1.1533 1.0843 3.5648 5.4457 3.1473 3.8258 2.1008 1.7572 4.8635 2.9072 3.3771 6.3986 5.6498 3.5815 4.2104 2.7755 6.9184 6.4551 4.6631 4.1430 5.1693 3.8549 2.9244 1.2560 1.7415 1.9861 1.9924 3.6995 1.3558 1.3901 2.1978 2.5104 1.7839 1.7128 3.2898 2.1817 1.3394 1.9661 1.2861 2.3233 5.5497 1.5373 1.5458 1.2879 1.5389 1.5633 1.3578 1.2919 5.7636 1.1951 6.8796 3.1332 1.0721 1.0549 1.0699 2.2641 1.0671 7.7282 6.2938 7.4492 1.0841 1.0366 1.0352 1.0854 1.0958 1.0994 1.1007 1.1008 1.0907 1.0898 1.0947 1.0955 1.0663 0.0033 0.0039 0.0087 0.0121 0.0167 0.0540 0.0945 0.0651 0.0198 0.0297 0.1194 0.1831 0.1384 0.1863 0.1467 0.1278 0.4445 0.2893 0.3783 0.8801 0.8643 0.5959 0.8044 0.5620 1.5935 1.6490 1.2434 1.3306 1.7635 1.4196 1.1803 0.5429 0.7783 0.9480 1.0664 2.0300 0.7845 0.8174 1.3025 1.4984 1.1373 1.1773 2.3092 1.5629 0.9731 1.5859 1.0484 1.9795 4.8625 1.3714 1.4767 1.2651 1.5466 1.6203 1.4399 1.4120 6.3562 1.3599 7.9918 3.7275 1.3167 1.3075 1.3715 2.9095 1.3812 11.5974 9.5641 11.7501 5.6389 5.4220 5.4562 5.8332 6.0649 6.1740 6.2158 6.3265 6.3258 6.3882 6.5310 6.5460 7.9999 3.1823 1.2669 2.1512 6.7242 0.9707 0.7229 2.2688 1.5922 0.3092 0.7765 4.1788 0.7133 4.2761 6.0417 69.3419 90.1134 7.5973 1.2664 6.5832 13.8016 3.5967 8.7300 14.2961 2.5486 0.5890 3.8408 26.7356 5.2280 9.4454 42.9836 9.7518 3.5484 64.7929 6.6119 37.4807 37.9343 4.9755 0.1302 2.7635 3.4444 5.2711 6.9765 19.6464 17.4409 24.6439 55.1748 64.9935 4.6444 378.6818 21.0273 12.1376 4.2123 40.2985 23.2956 13.7394 65.3732 107.0932 18.4335 3.6440 48.1550 19.9464 21.5276 16.3651 3.4521 10.2472 2.1823 59.1017 109.5899 11.9199 2.3512 19.6557 17.0498 6.1894 29.2348 15.8935 19.7935 7.0187 1.3890 0.0673 2.8002 11.0743 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.12 -0.08 -0.11 0.00 0.18 0.06 -0.12 -0.16 -0.06 0.00 0.17 0.00 -0.04 0.00 0.01 0.03 0.00 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