Gaussian 09 GINC-KIMIK2034 CBGUSER 000251901 EM64L-G09RevD.01 8-Feb-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 220.13999999999993 0 1 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13717.inp" -scrdir="/scratch/" chk=000251901.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 000251901 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 12 13 14 15 15 16 17 17 9 11 17 12 17 5 9 23 14 7 8 9 18 8 19 20 21 22 13 14 15 12 13 16 24 25 16 26 27 28 29 1.2036 1.3896 1.4646 1.3884 1.4668 1.3663 1.4344 1.0268 1.3067 1.5217 1.5217 1.5061 1.0989 1.5099 1.0899 1.0889 1.0887 1.0924 1.4228 1.4767 1.4008 1.4274 1.3743 1.3768 1.0922 1.0998 1.4126 1.0895 1.0858 1.0978 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 5 5 9 4 7 7 8 8 9 6 6 8 8 19 6 6 7 7 21 1 1 4 13 13 14 2 2 12 3 3 11 10 10 11 5 5 10 10 10 16 12 12 15 2 2 2 3 3 28 2 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 9 23 23 14 9 18 9 18 18 19 20 19 20 20 21 22 21 22 22 4 6 6 14 15 15 12 13 13 11 16 16 11 24 24 10 25 25 16 26 26 15 27 27 3 28 29 28 29 29 106.0684 105.9561 118.5256 121.7118 119.751 119.3923 119.895 119.1839 118.2107 118.4302 112.2442 119.5072 119.0418 119.4291 119.962 110.6251 119.0437 118.7906 120.288 119.8304 110.5879 123.6577 125.6643 110.671 120.5159 121.2674 118.2167 109.8264 127.8279 122.3456 110.0054 128.0608 121.9338 116.1346 121.2792 122.5862 119.0187 125.8474 115.1339 122.1461 120.005 117.8489 116.1726 122.2499 121.5776 108.1437 107.9185 107.9194 107.8308 107.8319 116.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 17 17 12 12 12 9 23 5 5 23 23 4 4 9 9 18 18 9 9 18 18 7 7 8 8 18 18 19 19 20 20 14 14 15 15 13 13 15 15 13 13 14 14 2 2 13 13 2 2 12 12 3 3 11 11 10 10 26 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 11 11 17 17 17 12 12 17 17 17 5 5 9 9 9 9 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 12 13 3 28 29 11 16 2 28 29 14 14 1 6 1 6 10 25 19 20 19 20 21 22 21 22 1 4 1 4 1 4 21 22 21 22 11 24 11 24 5 25 5 25 16 26 16 26 3 16 3 16 10 24 10 24 15 27 15 27 12 27 12 27 0.0128 -179.991 -0.019 -116.4177 116.3814 -0.0103 179.991 0.018 116.4736 -116.4392 179.2209 0.4586 -0.9407 178.1491 177.8465 -3.0638 179.8264 -0.138 -1.9742 -142.9797 143.235 2.2294 139.7889 -0.04 -1.3723 -141.2011 -104.8724 76.0601 -35.7381 145.1945 107.6892 -71.3782 -142.5069 1.0398 -0.1306 143.4161 179.9841 -0.0341 -0.0024 179.9793 0.4223 -179.6096 -179.5908 0.3773 0.0006 -179.9861 -179.9862 0.0271 -0.0016 179.9972 -179.9981 0.0008 -179.994 0.0245 0.0017 -179.9797 179.996 -0.0093 -0.0025 179.9921 0.0019 -179.9928 179.9888 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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= 8001 NPrTT= 41434 LenC2= 6654 LenP2D= 21878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.63D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00961 0.01081 0.01225 0.01401 0.01677 0.01767 0.01802 0.01805 0.01883 0.01941 0.02004 0.02018 0.02038 0.02142 0.02192 0.02231 0.02260 0.02979 0.02982 0.03196 0.03433 0.03632 0.04017 0.07344 0.07985 0.09574 0.09847 0.10497 0.11540 0.11817 0.14771 0.15774 0.15887 0.16000 0.16002 0.16116 0.16631 0.17278 0.21005 0.22066 0.22318 0.23233 0.23505 0.24403 0.24687 0.24985 0.25037 0.25718 0.25978 0.27666 0.28680 0.30156 0.31674 0.33388 0.33685 0.33820 0.33916 0.33928 0.34559 0.34564 0.34818 0.34880 0.34927 0.35032 0.35120 0.35315 0.35576 0.38449 0.39856 0.40453 0.42899 0.43234 0.44646 0.44842 0.46908 0.48149 0.50516 0.52877 0.67173 0.92405 RFO step: Lambda=-1.93422384D-07. 1 2 3 0.00161830 0.00000155 0.00000000 0.00000101 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.38044 2.67830 2.80451 2.66939 2.81836 2.61054 2.66495 1.95070 2.49041 2.92516 2.92452 2.83914 2.07114 2.87435 2.06592 2.06610 2.06621 2.06604 2.71033 2.76922 2.68846 2.67719 2.62452 2.63904 2.06447 2.09836 2.68212 2.07155 2.06451 2.08491 2.08563 1.84830 1.84291 2.11326 2.10325 2.06667 2.04966 2.03969 2.04157 2.04081 2.04199 2.04738 2.01479 2.04646 2.04456 2.07880 2.02291 2.04720 2.01507 2.07895 2.04468 2.02203 2.15694 2.15216 1.97408 2.10451 2.10156 2.07712 1.92209 2.22390 2.13720 1.93138 2.22629 2.12551 2.03891 2.09600 2.14828 2.11299 2.13679 2.03340 2.12646 2.08169 2.07503 2.03673 2.11962 2.12684 1.87993 1.90575 1.90581 1.89901 1.89879 1.97235 0.01115 -3.13270 -0.01687 -2.07636 2.04239 -0.00973 3.13391 0.01633 2.08015 -2.04746 3.14126 0.00234 0.00345 -3.13821 -3.14076 0.00077 -3.14040 0.00166 -0.02574 -2.50605 2.53291 0.05261 2.50793 0.02778 -0.05332 -2.53347 -0.58610 2.55556 0.58097 -2.56056 3.14040 -0.00112 -2.58076 -0.00042 0.00100 2.58134 3.14154 0.00021 0.00036 -3.14097 0.00437 -3.13767 -3.13763 0.00351 -0.00031 -3.14127 -3.14149 0.00073 -0.00088 3.13880 -3.14035 -0.00066 -3.13897 0.00235 0.00011 3.14143 3.14003 -0.00178 0.00070 -3.14112 -0.00022 -3.14159 3.14074 -0.00063 0.00004 -0.00002 0.00004 0.00000 -0.00006 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00002 -0.00009 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00002 0.00004 0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00006 0.00007 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00011 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00008 -0.00005 -0.00014 0.00000 0.00000 -0.00004 0.00010 -0.00010 -0.00012 0.00005 0.00003 0.00007 -0.00005 -0.00011 0.00006 -0.00007 0.00009 0.00002 -0.00019 0.00017 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00007 -0.00002 -0.00001 0.00003 0.00007 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00028 -0.00010 -0.00037 0.00058 -0.00054 0.00040 0.00064 -0.00013 -0.00003 0.00015 -0.00005 0.00013 0.00008 0.00013 -0.00007 -0.00002 0.00093 -0.00001 0.00088 -0.00006 0.00098 0.00004 -0.00022 -0.00005 0.00009 0.00026 0.00008 0.00003 0.00003 -0.00002 -0.00051 0.00022 -0.00046 0.00027 -0.00005 -0.00001 -0.00010 -0.00006 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00002 0.00015 0.00004 -0.00020 0.00001 -0.00019 -0.00001 0.00006 -0.00015 0.00002 -0.00017 0.00005 -0.00032 -0.00005 0.00002 -0.00003 -0.00003 -0.00005 0.00004 0.00006 0.00001 0.00003 0.00001 0.00000 -0.00006 -0.00003 0.00000 -0.00001 -0.00007 0.00000 -0.00011 -0.00001 -0.00023 0.00009 0.00015 0.00024 0.00011 0.00015 0.00005 0.00001 -0.00016 0.00018 0.00039 -0.00036 -0.00032 0.00009 -0.00025 0.00061 -0.00042 -0.00015 0.00018 -0.00008 -0.00014 0.00022 0.00005 0.00003 -0.00008 0.00004 0.00000 -0.00004 -0.00002 -0.00007 0.00009 -0.00002 0.00007 -0.00005 -0.00011 0.00005 0.00006 0.00002 -0.00012 0.00009 -0.00008 -0.00007 0.00015 0.00007 -0.00017 -0.00014 0.00001 0.00005 0.00017 0.00079 0.00061 -0.00118 -0.00114 -0.00116 -0.00066 -0.00049 0.00113 0.00097 0.00123 0.00093 0.00097 0.00031 0.00037 0.00027 0.00033 0.00043 0.00003 0.00044 -0.00053 0.00057 -0.00040 0.00032 -0.00053 0.00054 -0.00030 0.00013 0.00008 0.00007 0.00001 -0.00010 -0.00016 0.00028 -0.00039 -0.00078 -0.00145 -0.00052 -0.00022 -0.00005 0.00025 0.00034 0.00072 -0.00013 0.00025 -0.00002 -0.00017 0.00044 0.00029 -0.00008 -0.00024 0.00009 -0.00007 0.00029 -0.00002 0.00009 -0.00022 -0.00019 -0.00006 0.00000 0.00013 0.00005 -0.00008 0.00020 0.00007 0.00007 -0.00001 0.00012 0.00002 -0.00021 0.00001 -0.00018 -0.00003 0.00006 -0.00013 0.00002 -0.00029 0.00007 -0.00033 -0.00007 0.00000 -0.00003 -0.00004 -0.00007 0.00004 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00008 -0.00006 -0.00001 -0.00002 -0.00008 -0.00001 -0.00009 0.00001 -0.00028 0.00005 0.00023 0.00019 -0.00002 0.00015 0.00006 -0.00003 -0.00005 0.00008 0.00026 -0.00031 -0.00029 0.00016 -0.00030 0.00050 -0.00036 -0.00022 0.00027 -0.00005 -0.00033 0.00038 0.00007 0.00003 -0.00010 0.00003 0.00001 -0.00004 -0.00002 -0.00007 0.00009 -0.00003 0.00009 -0.00006 -0.00014 0.00007 0.00007 0.00003 -0.00013 0.00010 -0.00009 -0.00008 0.00017 0.00005 -0.00017 -0.00015 -0.00001 0.00003 0.00025 0.00077 0.00061 -0.00115 -0.00108 -0.00117 -0.00065 -0.00050 0.00111 0.00092 0.00124 0.00065 0.00087 -0.00005 0.00095 -0.00027 0.00073 0.00107 -0.00010 0.00041 -0.00038 0.00052 -0.00027 0.00040 -0.00039 0.00047 -0.00032 0.00106 0.00007 0.00095 -0.00005 0.00088 -0.00011 0.00006 -0.00044 -0.00069 -0.00119 -0.00044 -0.00019 -0.00002 0.00024 -0.00017 0.00094 -0.00059 0.00052 -0.00007 -0.00018 0.00035 0.00024 -0.00008 -0.00021 0.00008 -0.00006 0.00026 0.00000 0.00008 -0.00018 -0.00019 -0.00004 -0.00003 0.00012 0.00009 -0.00006 0.00020 0.00005 2.38050 2.67829 2.80463 2.66941 2.81816 2.61056 2.66477 1.95068 2.49047 2.92502 2.92454 2.83885 2.07121 2.87402 2.06586 2.06610 2.06617 2.06600 2.71026 2.76926 2.68852 2.67719 2.62455 2.63904 2.06446 2.09828 2.68206 2.07154 2.06449 2.08483 2.08561 1.84821 1.84292 2.11298 2.10330 2.06690 2.04984 2.03967 2.04172 2.04086 2.04196 2.04733 2.01487 2.04672 2.04425 2.07852 2.02307 2.04690 2.01557 2.07859 2.04446 2.02230 2.15689 2.15183 1.97446 2.10457 2.10159 2.07702 1.92212 2.22391 2.13716 1.93136 2.22622 2.12560 2.03888 2.09609 2.14821 2.11285 2.13687 2.03347 2.12649 2.08156 2.07513 2.03664 2.11954 2.12701 1.87997 1.90557 1.90567 1.89901 1.89882 1.97259 0.01192 -3.13209 -0.01802 -2.07743 2.04122 -0.01038 3.13340 0.01743 2.08107 -2.04622 -3.14127 0.00321 0.00340 -3.13726 -3.14103 0.00150 -3.13933 0.00156 -0.02533 -2.50643 2.53343 0.05234 2.50833 0.02739 -0.05285 -2.53379 -0.58504 2.55563 0.58192 -2.56060 3.14128 -0.00124 -2.58071 -0.00087 0.00031 2.58015 3.14109 0.00002 0.00034 -3.14073 0.00420 -3.13673 -3.13822 0.00403 -0.00038 -3.14145 -3.14114 0.00097 -0.00095 3.13859 -3.14027 -0.00072 -3.13871 0.00235 0.00019 3.14125 3.13984 -0.00182 0.00067 -3.14100 -0.00013 3.14154 3.14095 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000022 0.005882 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 12 13 14 15 15 16 17 17 9 11 17 12 17 5 9 23 14 7 8 9 18 8 19 20 21 22 13 14 15 12 13 16 24 25 16 26 27 28 29 1.2597 1.4173 1.4841 1.4126 1.4914 1.3814 1.4102 1.0323 1.3179 1.5479 1.5476 1.5024 1.096 1.521 1.0932 1.0933 1.0934 1.0933 1.4342 1.4654 1.4227 1.4167 1.3888 1.3965 1.0925 1.1104 1.4193 1.0962 1.0925 1.1033 1.1037 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 5 5 9 4 7 7 8 8 9 6 6 8 8 19 6 6 7 7 21 1 1 4 13 13 14 2 2 12 3 3 11 10 10 11 5 5 10 10 10 16 12 12 15 2 2 2 3 3 28 2 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 9 23 23 14 9 18 9 18 18 19 20 19 20 20 21 22 21 22 22 4 6 6 14 15 15 12 13 13 11 16 16 11 24 24 10 25 25 16 26 26 15 27 27 3 28 29 28 29 29 105.8999 105.5909 121.081 120.5074 118.4115 117.4367 116.8659 116.9735 116.9296 116.9974 117.3065 115.4391 117.2533 117.1445 119.1067 115.9041 117.2957 115.4548 119.1151 117.1515 115.8536 123.5838 123.3097 113.1065 120.5793 120.4105 119.0102 110.1276 127.4198 122.4524 110.6601 127.5569 121.7829 116.8209 120.0918 123.0873 121.0655 122.4293 116.5052 121.8374 119.2723 118.8903 116.6959 121.4453 121.8588 107.7118 109.1912 109.195 108.8055 108.7929 113.0071 -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 = -0.0001|-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 = 0.0|-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 17 17 11 11 11 17 17 12 12 12 9 23 5 5 23 23 4 4 9 9 18 18 9 9 18 18 7 7 8 8 18 18 19 19 20 20 14 14 15 15 13 13 15 15 13 13 14 14 2 2 13 13 2 2 12 12 3 3 11 11 10 10 26 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 11 11 17 17 17 12 12 17 17 17 5 5 9 9 9 9 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 12 13 3 28 29 11 16 2 28 29 14 14 1 6 1 6 10 25 19 20 19 20 21 22 21 22 1 4 1 4 1 4 21 22 21 22 11 24 11 24 5 25 5 25 16 26 16 26 3 16 3 16 10 24 10 24 15 27 15 27 12 27 12 0.639 -179.4904 -0.9665 -118.9664 117.0206 -0.5576 179.5597 0.9355 119.1839 -117.3106 -180.0192 0.1338 0.1978 -179.8062 -179.9522 0.0439 -179.9319 0.0952 -1.4749 -143.586 145.1251 3.0141 143.6941 1.5916 -3.0548 -145.1572 -33.581 146.4229 33.2871 -146.709 179.9318 -0.0643 -147.8669 -0.0241 0.0573 147.9001 179.9968 0.0119 0.0206 -179.9642 0.2504 -179.7751 -179.7731 0.2013 -0.0176 -179.9815 -179.9941 0.042 -0.0503 179.8403 -179.9286 -0.038 -179.8499 0.1344 0.0062 179.9905 179.9107 -0.102 0.0399 -179.9729 -0.0128 180.0 179.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.743481 0.000000 8.447683 2.373695 0.000000 2.328121 6.579384 7.692857 0.000000 2.761192 5.234798 6.342130 1.366250 0.000000 2.414742 8.672987 10.020871 2.418948 3.696602 0.000000 3.486830 9.504996 10.740085 3.219723 4.495861 1.521727 0.000000 3.032200 9.636371 11.141173 3.744012 4.924274 1.521707 1.509934 0.000000 1.203628 7.184940 8.621183 1.434444 2.407507 1.506120 2.620816 2.598231 0.000000 4.994317 3.712347 4.137432 3.662552 2.400058 6.067458 6.745020 7.303546 4.805296 0.000000 6.147498 1.389645 2.306729 5.569649 4.203400 7.816900 8.597467 8.894827 6.379323 2.373947 0.000000 7.305552 2.305230 1.388384 6.371182 5.038674 8.733562 9.432629 9.896443 7.373036 2.765639 1.427387 0.000000 4.860508 2.482428 3.610664 4.199912 2.834252 6.446106 7.238982 7.546407 5.019316 1.422767 1.374326 2.454652 0.000000 4.066361 4.989999 5.614025 2.307955 1.306743 4.724358 5.365207 6.020576 3.606149 1.476680 3.741241 4.241084 2.517638 0.000000 6.343338 4.128278 3.705322 4.777534 3.652281 7.192908 7.766525 8.476559 6.043187 1.400809 2.755439 2.367831 2.460777 2.469595 0.000000 7.424090 3.609724 2.485988 6.078503 4.859024 8.496038 9.098975 9.745121 7.266084 2.462384 2.451942 1.376810 2.890943 3.789723 1.412574 0.000000 8.168093 1.464597 1.466783 7.825942 6.461900 10.013102 10.806810 11.021857 8.543557 4.594560 2.280969 2.280068 3.629461 6.009292 4.586562 3.632261 0.000000 3.078930 9.076423 10.336821 2.803817 4.074838 1.098873 2.270229 2.261704 2.174618 6.355764 8.179333 9.035263 6.818522 4.989764 7.409236 8.731054 10.385571 0.000000 3.614515 9.133107 10.311560 3.204025 4.311125 2.266601 1.089949 2.255029 2.832102 6.406609 8.221981 9.022251 6.902986 5.096384 7.391133 8.688938 10.398720 3.163722 0.000000 4.488738 10.371736 11.469421 3.915233 5.239375 2.260543 1.088876 2.260043 3.527258 7.395604 9.389544 10.129450 8.031209 5.959266 8.302248 9.676046 11.633039 2.586425 1.791580 0.000000 3.876094 10.575561 12.107963 4.648245 5.863540 2.260437 2.263509 1.088741 3.496696 8.257016 9.852499 10.862627 8.502221 6.953005 9.421296 10.703133 11.972651 2.573569 3.151680 2.602853 0.000000 2.812112 9.352273 11.003438 4.054104 5.037714 2.260561 2.261473 1.092408 2.784461 7.369468 8.733804 9.823861 7.432501 6.214334 8.613393 9.804243 10.764901 3.146803 2.588936 3.157354 1.793089 0.000000 3.225092 7.292044 8.162569 1.026834 2.096641 2.529910 3.049654 3.911031 2.138657 4.032090 6.172300 6.797425 4.837702 2.561095 4.923744 6.303615 8.452374 2.728604 3.070814 3.486202 4.740972 4.430680 0.000000 4.004574 2.820386 4.473703 3.826171 2.541830 5.852738 6.721943 6.845065 4.365838 2.197905 2.167595 3.457304 1.092193 2.760526 3.452803 3.983118 4.191021 6.286790 6.434257 7.598907 7.783232 6.639248 4.638446 0.000000 4.764270 5.882013 6.170542 2.638352 2.144874 4.904787 5.378041 6.253363 4.065038 2.183984 4.557736 4.783062 3.470363 1.099818 2.617039 4.029372 6.764096 5.062259 5.119594 5.787800 7.142915 6.597389 2.439555 3.841853 0.000000 6.728855 5.216448 4.613769 4.866369 3.968271 7.217057 7.680268 8.544385 6.240415 2.162317 3.844888 3.351141 3.445020 2.667909 1.089479 2.149456 5.614151 7.362000 7.318143 8.084467 9.459563 8.797265 4.781496 4.350301 2.342524 0.000000 8.440709 4.465808 2.817578 6.963780 5.810532 9.379324 9.923923 10.655031 8.213216 3.448266 3.447630 2.161028 3.976750 4.655887 2.186480 1.085811 4.188130 9.575091 9.499398 10.432524 11.606520 10.759447 7.082220 5.068918 4.701762 2.490396 0.000000 8.653059 2.083169 2.083935 8.402651 7.051636 10.551388 11.248178 11.467123 9.074444 5.247208 2.983015 2.981685 4.266689 6.635860 5.239175 4.269161 1.097812 11.013835 10.756413 12.102664 12.448719 11.132665 9.044482 4.754483 7.394061 6.245904 4.751532 0.000000 8.657759 2.083188 2.083955 8.399795 7.049207 10.541486 11.444739 11.581661 9.073482 5.246857 2.982765 2.981451 4.266376 6.635583 5.238828 4.268861 1.097821 10.835836 11.117012 12.269842 12.486117 11.342958 9.044000 4.754065 7.395474 6.245482 4.751220 1.871265 0.000000 1.5256262 0.1567892 0.1440703 -10.01962 -10.00532 -9.97231 -9.97028 -9.94037 -9.92254 -9.91993 -9.91446 -9.91438 -9.91071 -9.90653 -9.90646 -1.04951 -0.98717 -0.96231 -0.93200 -0.80586 -0.79877 -0.77003 -0.70705 -0.69424 -0.64116 -0.61131 -0.57658 -0.56933 -0.55335 -0.54940 -0.52785 -0.49365 -0.47982 -0.47612 -0.47013 -0.45819 -0.44472 -0.44152 -0.40130 -0.39128 -0.38782 -0.37919 -0.36925 -0.36652 -0.34808 -0.34444 -0.33352 -0.32630 -0.32364 -0.32327 -0.31246 -0.28935 -0.27922 -0.27300 -0.23651 -0.23255 -0.21084 -0.20851 -0.17825 -0.07603 -0.03414 -0.01772 0.01170 0.03381 0.04430 0.05702 0.07536 0.08155 0.08824 0.09222 0.09749 0.10604 0.11250 0.11426 0.12367 0.13219 0.14392 0.15177 0.17809 0.18296 0.19901 0.20410 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0.29248 0.95954 0.76944 0.84973 -0.07900 0.02305 0.21089 1.17436 0.81395 0.77647 0.28940 0.75782 0.96709 0.85179 0.02743 -0.02737 0.20083 1.17427 0.81404 0.74400 0.57971 0.92198 0.93877 0.79346 0.12708 0.17953 0.21646 1.17434 0.81412 0.76377 0.51478 0.90522 0.90941 0.79850 0.06449 0.21786 0.24483 1.17434 0.81409 0.74874 0.54588 0.91300 0.93533 0.78189 0.09371 0.13403 0.26086 1.17428 0.81414 0.74597 0.52433 0.93381 0.91755 0.80410 0.08176 0.10008 0.24350 1.17458 0.81396 0.77934 0.60902 0.75445 0.72720 1.03174 0.05354 0.05492 0.22001 0.51110 0.22142 0.51355 0.24632 0.51541 0.24189 0.51529 0.24465 0.51003 0.23584 0.49490 0.21861 0.50432 0.18917 0.51683 0.26765 0.51838 0.25381 0.51413 0.23047 0.51677 0.24274 0.51676 0.24272 0.4329 4.2871 -0.3488 4.3230 -75.4704 -94.8112 -98.7058 16.9932 -2.6971 -1.9812 14.1920 -5.1487 -9.0433 16.9932 -2.6971 -1.9812 23.7248 19.3854 -5.2243 -32.0651 -14.4402 -9.1137 -2.8542 -11.0792 -5.2627 -0.9942 -7506.4942 -853.1799 -175.9712 328.4323 -177.4988 -25.3485 26.1569 -65.1625 37.8440 -1409.9272 -1381.1845 -179.2347 -23.8096 -4.2295 7.7950 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 0 220.13999999999993 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.006701 0.000000 8.695046 2.402826 0.000000 2.353893 6.675928 7.775928 0.000000 2.823363 5.305530 6.423061 1.381440 0.000000 2.433646 8.852967 10.154074 2.430830 3.733575 0.000000 2.994381 9.814057 11.284007 3.763731 4.954306 1.547927 0.000000 2.994165 9.821699 11.289876 3.765346 4.957256 1.547590 1.521042 0.000000 1.259674 7.375793 8.777036 1.410230 2.430758 1.502406 2.599078 2.599678 0.000000 5.125739 3.765703 4.195572 3.674777 2.424309 6.101704 7.347611 7.351739 4.854601 0.000000 6.378280 1.417295 2.326928 5.640544 4.260974 7.950229 9.031111 9.037238 6.528754 2.404885 0.000000 7.507073 2.323290 1.412579 6.421892 5.091424 8.823604 9.995881 10.001010 7.484874 2.797455 1.416709 0.000000 5.063600 2.515907 3.646359 4.258158 2.877050 6.562123 7.661815 7.667711 5.148206 1.434247 1.388838 2.459174 0.000000 4.135702 5.026226 5.660679 2.307135 1.317871 4.731063 6.038352 6.041496 3.610064 1.465406 3.759123 4.262258 2.518518 0.000000 6.481788 4.183082 3.752853 4.793989 3.697397 7.209771 8.512580 8.515775 6.085904 1.422673 2.781068 2.397010 2.479273 2.488678 0.000000 7.587994 3.648148 2.520030 6.104459 4.904722 8.534171 9.800220 9.804087 7.332074 2.483702 2.457936 1.396519 2.897548 3.806964 1.419316 0.000000 8.444630 1.484083 1.491414 7.932794 6.551369 10.194486 11.207054 11.212349 8.740007 4.665162 2.315967 2.313470 3.676898 6.064578 4.653270 3.683802 0.000000 3.373529 9.245723 10.316813 2.578966 3.960321 1.095999 2.266343 2.266317 2.229177 6.153543 8.216445 8.940974 6.836315 4.706259 7.099298 8.482016 10.511668 0.000000 2.682462 9.452154 11.076279 3.987509 4.971749 2.246123 1.093239 2.241887 2.719642 7.336355 8.793265 9.850932 7.465821 6.148477 8.582146 9.792415 10.877066 3.135992 0.000000 4.034241 10.697652 12.068265 4.481497 5.735391 2.267474 1.093334 2.264255 3.503864 8.065519 9.858992 10.755364 8.488230 6.709878 9.146884 10.469465 12.062329 2.546234 1.853349 0.000000 4.034189 10.709996 12.078161 4.484482 5.740333 2.267705 2.264393 1.093389 3.505111 8.072572 9.869054 10.764071 8.497808 6.715396 9.152670 10.476314 12.071161 2.547063 3.153493 2.584888 0.000000 2.682466 9.465686 11.086593 3.990456 4.977048 2.246055 2.242017 1.093300 2.721017 7.343630 8.804097 9.859970 7.476258 6.154017 8.587819 9.799247 10.886500 3.136225 2.518741 3.153581 1.852935 0.000000 3.252955 7.343101 8.185255 1.032267 2.102804 2.535676 3.955763 3.957399 2.107036 3.992634 6.191410 6.790066 4.850140 2.528287 4.875691 6.264876 8.506951 2.225300 4.402677 4.470971 4.474252 4.405501 0.000000 4.225041 2.854215 4.512444 3.891171 2.568205 6.000299 6.984207 6.991137 4.521687 2.195855 2.186083 3.463071 1.092471 2.745782 3.466975 3.989913 4.240231 6.431923 6.692077 7.874576 7.885467 6.704460 4.667714 0.000000 4.760471 5.946668 6.251507 2.566163 2.130555 4.805644 6.183159 6.185372 3.975292 2.198357 4.602833 4.840072 3.493624 1.110404 2.662713 4.081096 6.851994 4.524297 6.459757 6.716297 6.720569 6.463677 2.315633 3.842434 0.000000 6.824713 5.278399 4.672141 4.856890 4.003741 7.180842 8.534854 8.536649 6.235522 2.179637 3.877192 3.392679 3.466624 2.689101 1.096216 2.172451 5.690451 6.904644 8.727747 9.070800 9.074472 8.731070 4.703654 4.364643 2.388177 0.000000 8.605290 4.498699 2.833719 6.994981 5.867435 9.409935 10.706126 10.709441 8.275920 3.479615 3.452864 2.176156 3.989990 4.688899 2.201109 1.092491 4.226846 9.271369 10.747448 11.326603 11.332665 10.753339 7.046267 5.082385 4.772339 2.525784 0.000000 8.975081 2.120429 2.121887 8.552314 7.181268 10.776381 11.697735 11.821111 9.317190 5.358267 3.052006 3.047307 4.351990 6.733229 5.345300 4.355815 1.103286 11.118950 11.296050 12.527703 12.723436 11.507158 9.144492 4.840225 7.525171 6.362557 4.821509 0.000000 8.953364 2.120763 2.122009 8.530093 7.159291 10.754997 11.796423 11.681556 9.295315 5.337861 3.038345 3.034010 4.334666 6.711542 5.325302 4.339292 1.103666 11.097510 11.479428 12.696046 12.514705 11.283637 9.122596 4.824456 7.503400 6.341539 4.806979 1.840422 0.000000 1.5672261 0.1488542 0.1375824 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= 185 185 185 185 185 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 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= 8001 NPrTT= 41434 LenC2= 6589 LenP2D= 21634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.09D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.257453509053 -798.152243585485 0.105209923567 -798.463085709137 -0.310842123652 -798.498395371696 -0.035309662559 -798.536802088880 -0.038406717184 -798.541955111763 -0.005153022883 -798.542570596987 -0.000615485224 -798.542609678465 -0.000039081478 -798.542624402310 -0.000014723845 -798.542629842337 -0.000005440027 -798.542629257473 0.000000584863 -798.542630068285 -0.000000810812 -798.542630081993 -0.000000013708 -798.542630107686 -0.000000025693 -798.542630109222 -0.000000001535 -798.542630109256 -0.000000000034 -798.542630109308 -0.000000000053 -798.542630109293 0.000000000015 -798.542630109 18 7.955777561027e+02 -4.031671501356e+03 1.354103708159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70331061e-01 1.68667142e+00 -1.37242782e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019806090 -0.070935023 0.011570762 0.003228244 -0.014961611 0.001554783 -0.014684745 0.006518034 -0.000178951 0.007852883 -0.011316829 0.001151907 -0.000857545 -0.002880141 -0.000175967 -0.001869252 -0.004813366 -0.008983740 0.003553609 0.017701434 0.009614188 0.007475185 -0.013738169 -0.000864213 0.011005982 0.074960696 -0.011209525 0.020076945 0.002161161 -0.000837671 -0.004586647 0.015063435 -0.001505522 0.011189842 -0.010353025 0.000729969 0.005694040 -0.006361094 0.000461450 -0.017753997 -0.004404931 0.001111938 -0.005491824 0.010184087 -0.000864104 0.000651870 0.008549608 -0.000988428 -0.004902921 -0.005476713 0.000763424 0.003021335 0.001657811 0.002469684 -0.004256560 -0.003669354 0.002756537 0.004547911 0.001564459 -0.004005133 0.003309457 0.004090491 -0.003521214 -0.005737684 0.000983357 0.001251387 0.003323583 0.002804386 -0.000055394 0.001330858 0.001404933 -0.000217977 0.005878557 0.004535597 -0.000857026 0.003094239 0.003828978 -0.000522463 -0.003530534 0.002805804 -0.000181284 -0.005908232 -0.005040630 -0.000045855 -0.005848510 -0.004863384 0.001578437 0.074960696 0.013073707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.557528505825 -798.557673324673 -0.000144818848 -798.557672096724 0.000001227949 -798.557706195397 -0.000034098673 -798.557705613050 0.000000582347 -798.557706424644 -0.000000811594 -798.557706429802 -0.000000005158 -798.557706443601 -0.000000013800 -798.557706443660 -0.000000000059 -798.557706443773 -0.000000000113 -798.557706443790 -0.000000000017 -798.557706444 11 7.949001168160e+02 -4.004974905731e+03 1.341164407861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97771 0.84631 1.31310 1.03402 1.02776 0.44696 0.23654 0.35680 1.13241 0.85925 0.95435 0.90876 0.96696 1.13836 1.30114 0.18019 0.36565 0.45519 1.13242 0.85925 0.95463 0.90855 1.09159 1.03230 1.28108 0.32829 0.23572 0.43555 1.15923 0.83102 0.83608 0.72846 0.91470 1.00895 1.15670 0.11708 0.21209 0.43737 1.15988 0.83012 0.89995 0.77842 0.83425 1.12400 0.90815 -0.06128 0.22283 0.25553 1.17422 0.81425 0.73367 0.56648 0.83956 0.90757 0.91483 0.05510 0.17447 0.17142 1.17426 0.81439 0.73889 0.59049 0.88122 0.92675 0.85975 0.17531 0.20532 0.09947 1.17426 0.81439 0.73887 0.59044 0.87701 0.91262 0.87823 0.17070 0.18472 0.12438 1.17456 0.81418 0.79715 0.18329 0.88977 0.83908 0.75218 0.07265 0.04410 0.13184 1.17436 0.81402 0.75713 0.40656 0.90110 0.89430 0.81099 -0.13297 -0.26650 0.13517 1.17439 0.81391 0.77267 0.31354 0.95256 0.77225 0.83745 -0.08442 0.04100 0.18578 1.17440 0.81396 0.77494 0.31298 0.75299 0.94330 0.86245 0.02241 -0.00331 0.17267 1.17429 0.81405 0.74481 0.58943 0.91715 0.91313 0.80832 0.13055 0.17889 0.21415 1.17436 0.81411 0.76469 0.51870 0.90715 0.88881 0.80829 0.05411 0.22263 0.24036 1.17437 0.81411 0.74915 0.55784 0.90672 0.90854 0.79568 0.09272 0.15266 0.24141 1.17432 0.81416 0.74658 0.53600 0.92917 0.89340 0.81447 0.08118 0.11363 0.22786 1.17462 0.81399 0.77799 0.62012 0.74824 0.76194 0.98142 0.05577 0.07654 0.19146 0.51608 0.26093 0.50855 0.22194 0.51337 0.24430 0.51335 0.24442 0.50852 0.22205 0.49477 0.22959 0.50423 0.19104 0.51345 0.28072 0.51483 0.25818 0.51088 0.23654 0.51422 0.24556 0.51422 0.24615 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.230911 -0.262266 -0.259375 -0.401701 0.048139 -0.351569 -0.465869 -0.465619 0.301193 0.505829 0.220862 0.173211 -0.484763 -0.393205 -0.393206 -0.330765 -0.202102 0.222990 0.269511 0.242325 0.242231 0.269434 0.275638 0.304735 0.205823 0.226989 0.252585 0.240221 0.239635 0.00000 -3.94938820e-02 1.69595739e+00 -6.91446167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1004 4.3107 -1.7575 4.6563 -75.6255 -92.6779 -100.1234 18.0923 -6.0667 -1.8677 13.8501 -3.2023 -10.6478 18.0923 -6.0667 -1.8677 18.5788 -1.0122 -18.4258 -24.3410 -6.3374 -5.4475 -7.3824 -8.2183 -24.7415 11.3636 -7890.2662 -742.6511 -286.1663 425.6923 -318.7492 -55.2394 102.2673 -158.6045 118.9384 -1441.2888 -1458.3667 -175.4142 19.2076 -45.4537 -16.9318 0 -798.5577064 6.423E-9 3.75E-5 10.2972168,-2.3808256,-7.9163912,13.4512097,-4.5104771,-1.3886124 C01 [X(C12H12N2O3)] -0.0394939 1.6959574 -0.6914462 @ 0.000017826 -0.000020441 0.000060473 0.000052774 -0.000003103 0.000033639 0.000002227 -0.000043856 0.000046095 0.000058508 0.000012792 0.000035305 0.000003587 -0.000012686 0.000038570 -0.000027438 -0.000036028 0.000079387 -0.000028533 -0.000000945 -0.000063227 -0.000044043 -0.000047289 0.000044064 0.000007731 0.000076561 -0.000180214 -0.000014651 -0.000054272 0.000034090 -0.000030316 -0.000038764 0.000003347 0.000014481 0.000005422 -0.000012625 0.000030721 0.000031042 -0.000015648 0.000010196 0.000026099 -0.000096655 -0.000033202 0.000008101 0.000006085 0.000006552 0.000026495 -0.000013706 -0.000082489 0.000065738 -0.000042396 -0.000008100 0.000015814 -0.000002232 0.000002926 -0.000014706 -0.000033953 0.000024975 -0.000016121 -0.000008511 -0.000009250 0.000047376 0.000030006 0.000028198 -0.000001480 0.000026542 -0.000015164 -0.000003234 0.000014724 -0.000008001 -0.000006853 0.000000915 -0.000010012 -0.000006659 0.000033214 0.000011855 -0.000000752 0.000007999 -0.000008529 -0.000009736 0.000007763 0.000024297 -0.000000411 -0.000015778 0.000022876 0.000001896 -0.000017271 220.13999999999993 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000251901 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14412.inp" -scrdir="/scratch/" chk=000251901-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 000251901 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 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 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| 0.000136 0.000043 0.028909 0.008142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.3526874752 194 456 194 61 61 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 0 220.13999999999993 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.006701 0.000000 8.695046 2.402826 0.000000 2.353892 6.675927 7.775927 0.000000 2.823363 5.305530 6.423061 1.381440 0.000000 2.433647 8.852967 10.154074 2.430831 3.733575 0.000000 2.994380 9.814056 11.284006 3.763731 4.954306 1.547926 0.000000 2.994165 9.821699 11.289875 3.765347 4.957256 1.547590 1.521042 0.000000 1.259674 7.375793 8.777036 1.410230 2.430758 1.502406 2.599078 2.599677 0.000000 5.125739 3.765703 4.195572 3.674776 2.424309 6.101704 7.347610 7.351739 4.854601 0.000000 6.378280 1.417296 2.326927 5.640543 4.260974 7.950229 9.031110 9.037237 6.528754 2.404885 0.000000 7.507073 2.323290 1.412578 6.421892 5.091424 8.823605 9.995881 10.001010 7.484875 2.797456 1.416709 0.000000 5.063600 2.515907 3.646359 4.258157 2.877049 6.562123 7.661815 7.667710 5.148206 1.434247 1.388838 2.459174 0.000000 4.135703 5.026226 5.660678 2.307135 1.317871 4.731064 6.038352 6.041496 3.610065 1.465405 3.759122 4.262259 2.518517 0.000000 6.481788 4.183081 3.752852 4.793988 3.697397 7.209771 8.512579 8.515775 6.085904 1.422673 2.781068 2.397011 2.479273 2.488677 0.000000 7.587994 3.648149 2.520029 6.104459 4.904723 8.534171 9.800220 9.804088 7.332075 2.483703 2.457936 1.396520 2.897548 3.806964 1.419316 0.000000 8.444630 1.484083 1.491415 7.932793 6.551368 10.194487 11.207053 11.212349 8.740007 4.665162 2.315968 2.313469 3.676898 6.064578 4.653269 3.683802 0.000000 3.373530 9.245723 10.316812 2.578966 3.960321 1.095999 2.266343 2.266318 2.229177 6.153542 8.216444 8.940974 6.836314 4.706259 7.099297 8.482016 10.511667 0.000000 2.682462 9.452154 11.076279 3.987509 4.971749 2.246123 1.093239 2.241887 2.719641 7.336355 8.793265 9.850933 7.465821 6.148478 8.582146 9.792415 10.877066 3.135992 0.000000 4.034241 10.697652 12.068264 4.481497 5.735391 2.267474 1.093334 2.264255 3.503864 8.065518 9.858992 10.755364 8.488230 6.709878 9.146884 10.469465 12.062329 2.546234 1.853349 0.000000 4.034189 10.709995 12.078160 4.484483 5.740333 2.267705 2.264393 1.093389 3.505111 8.072571 9.869053 10.764071 8.497808 6.715396 9.152670 10.476315 12.071161 2.547064 3.153493 2.584888 0.000000 2.682466 9.465686 11.086592 3.990456 4.977048 2.246054 2.242017 1.093299 2.721017 7.343629 8.804097 9.859971 7.476257 6.154018 8.587819 9.799247 10.886500 3.136225 2.518741 3.153581 1.852934 0.000000 3.252954 7.343101 8.185254 1.032268 2.102804 2.535676 3.955762 3.957399 2.107036 3.992633 6.191410 6.790066 4.850139 2.528288 4.875691 6.264877 8.506951 2.225299 4.402677 4.470972 4.474252 4.405501 0.000000 4.225041 2.854214 4.512443 3.891170 2.568205 6.000299 6.984207 6.991137 4.521687 2.195854 2.186083 3.463071 1.092471 2.745783 3.466975 3.989913 4.240230 6.431923 6.692077 7.874576 7.885466 6.704461 4.667714 0.000000 4.760471 5.946667 6.251506 2.566163 2.130555 4.805644 6.183159 6.185372 3.975293 2.198356 4.602832 4.840072 3.493623 1.110403 2.662713 4.081096 6.851993 4.524297 6.459757 6.716297 6.720569 6.463676 2.315633 3.842433 0.000000 6.824712 5.278399 4.672141 4.856890 4.003741 7.180842 8.534854 8.536649 6.235522 2.179636 3.877191 3.392679 3.466623 2.689100 1.096216 2.172450 5.690450 6.904644 8.727747 9.070800 9.074472 8.731070 4.703654 4.364643 2.388176 0.000000 8.605290 4.498699 2.833719 6.994980 5.867435 9.409935 10.706125 10.709441 8.275920 3.479615 3.452864 2.176157 3.989990 4.688898 2.201110 1.092491 4.226846 9.271369 10.747448 11.326603 11.332665 10.753339 7.046267 5.082385 4.772338 2.525783 0.000000 8.975080 2.120429 2.121888 8.552313 7.181267 10.776381 11.697734 11.821110 9.317190 5.358267 3.052006 3.047306 4.351990 6.733229 5.345299 4.355815 1.103286 11.118949 11.296050 12.527703 12.723435 11.507158 9.144491 4.840225 7.525171 6.362556 4.821510 0.000000 8.953364 2.120763 2.122010 8.530093 7.159291 10.754997 11.796423 11.681556 9.295315 5.337862 3.038346 3.034009 4.334667 6.711542 5.325302 4.339293 1.103666 11.097509 11.479428 12.696047 12.514705 11.283637 9.122596 4.824456 7.503400 6.341539 4.806980 1.840422 0.000000 C12H12N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,7,8,16,13,14,17,10,6,12,11,9,5,4,1,3,2/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.2,15.1/rA:29O1OONN2CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s6;s6s7;s1s4s6;;s2;s3s11;s10s11;s5s10;s10;s12s15;s2s3;s6;s7;s7;s8;s8;s4;s13;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5672261 0.1488542 0.1375824 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= 8001 NPrTT= 41434 LenC2= 6589 LenP2D= 21634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.09D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -798.277586334116 -798.057886491778 0.219699842339 -798.466588980713 -0.408702488935 -798.519629172421 -0.053040191709 -798.549608605640 -0.029979433219 -798.556959715588 -0.007351109948 -798.557637344653 -0.000677629065 -798.557682739491 -0.000045394838 -798.557697392891 -0.000014653400 -798.557699781407 -0.000002388516 -798.557701495950 -0.000001714543 -798.557701204557 0.000000291393 -798.557701679317 -0.000000474760 -798.557701688173 -0.000000008856 -798.557701712908 -0.000000024735 -798.557701714645 -0.000000001737 -798.557701714666 -0.000000000020 -798.557701714670 -0.000000000005 -798.557701714692 -0.000000000022 -798.557701715 19 7.949000704086e+02 -4.004974809176e+03 1.341164349577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614162. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 1.01D+03 2.79D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 4.06D+02 6.08D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 1.39D+00 1.14D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 1.08D-03 3.85D-03. 71 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.97D-07 5.66D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.88D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.49D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.381 -3.971 152.927 0.054 0.039 79.755 576.396 -36.443 336.667 -0.111 0.135 122.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1361.800S Thu Feb 8 11:36:34 2018 -18.81910 -18.81486 -18.73430 -14.06645 -14.04380 -10.02281 -10.00549 -9.97840 -9.97608 -9.94795 -9.92893 -9.92679 -9.92296 -9.92006 -9.91491 -9.91073 -9.91062 -1.03500 -0.96405 -0.95191 -0.91955 -0.80297 -0.79256 -0.77500 -0.70827 -0.69459 -0.64244 -0.61263 -0.57754 -0.56900 -0.55200 -0.54407 -0.52865 -0.49246 -0.47882 -0.47234 -0.46650 -0.46008 -0.44499 -0.42528 -0.40337 -0.39530 -0.39201 -0.37902 -0.37166 -0.36625 -0.35051 -0.33824 -0.33764 -0.32363 -0.32237 -0.32014 -0.31659 -0.28937 -0.27500 -0.25727 -0.23845 -0.23829 -0.21167 -0.20491 -0.18345 -0.08459 -0.04158 -0.02132 0.00694 0.02060 0.03595 0.04744 0.06887 0.08018 0.08825 0.09717 0.09781 0.10335 0.10772 0.11250 0.11698 0.12465 0.13002 0.14798 0.17422 0.17943 0.18671 0.19009 0.19849 0.21294 0.22071 0.22798 0.22831 0.23269 0.24022 0.24685 0.25266 0.26098 0.26211 0.27413 0.27995 0.28053 0.28554 0.29965 0.30609 0.32632 0.32898 0.33059 0.33318 0.34862 0.35545 0.36322 0.37365 0.37432 0.37930 0.38135 0.38882 0.39976 0.40614 0.41093 0.41229 0.41538 0.43011 0.43895 0.44363 0.44510 0.45892 0.46237 0.49270 0.49344 0.52201 0.54067 0.56069 0.59155 0.59365 0.60175 0.61456 0.63328 0.63889 0.65481 0.68557 0.72810 0.74803 0.75217 0.76268 0.77967 0.80692 0.80849 0.81849 0.82637 0.83604 0.87354 0.91000 0.91852 0.93182 0.93935 0.95316 0.96388 0.97414 0.97943 1.03611 1.05242 1.05735 1.07034 1.07829 1.11230 1.11830 1.13867 1.15697 1.15756 1.20122 1.21553 1.23150 1.26119 1.32298 1.37496 1.41666 1.53278 1.69380 1.73502 1.75085 22.25726 22.35410 22.44831 22.50138 22.52786 22.55339 22.57752 22.60239 22.61783 22.65151 22.70233 22.76624 31.42860 31.53488 41.52221 41.53666 41.55625 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 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.230986 -0.262292 -0.259422 -0.401707 0.048110 -0.351647 -0.465855 -0.465576 0.301366 0.505753 0.220842 0.173234 -0.484611 -0.393184 -0.393273 -0.330766 -0.201982 0.223010 0.269508 0.242315 0.242217 0.269426 0.275640 0.304699 0.205790 0.227000 0.252581 0.240201 0.239608 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 17 O O O N N C C C C C C C C C C C C -0.230986 -0.262292 -0.259422 -0.126067 0.048110 -0.128636 0.045968 0.046067 0.301366 0.505753 0.220842 0.173234 -0.179912 -0.187393 -0.166273 -0.078185 0.277827 0.00000 -2.44101092e-02 1.83169803e+00 5.48337978e-05 3.28381320e+02 -3.97142629e+00 1.52927213e+02 5.43324365e-02 3.87958884e-02 7.97548296e+01 -36.9012 -3.9348 0.0003 0.0003 0.0006 4.3550 10.8539 34.9443 44.1710 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 -36.8681 34.9374 44.1505 44.7330 66.9961 128.4250 146.9743 207.5232 214.2047 224.1935 243.3514 254.7878 307.8046 362.0728 373.3926 408.8107 438.8126 479.9181 572.8554 603.7440 611.0096 618.8155 661.3303 681.2750 700.9339 723.5701 764.2860 784.9458 793.8654 804.3387 808.0080 841.0817 860.5300 883.6268 907.0349 923.5358 924.0072 943.6951 962.4043 981.5400 1045.2155 1054.8538 1061.5684 1064.7142 1079.3917 1086.9930 1088.7346 1119.9690 1130.5207 1160.2753 1177.0331 1195.9003 1211.2203 1254.9178 1262.9727 1332.8153 1365.3286 1377.2948 1396.0800 1425.7124 1449.6147 1456.0761 1472.6673 1486.2811 1506.1696 1574.5697 1607.6982 1623.9250 1637.4654 2959.8069 3015.2977 3093.8810 3102.5616 3106.7700 3119.0959 3135.2278 3182.8305 3186.0250 3208.7332 3226.8461 3369.7531 2.3377 5.2449 6.0460 4.1903 4.2012 5.6382 5.5770 3.9757 4.3455 6.4964 4.0261 5.0630 3.8425 7.0273 4.7003 6.0574 3.2329 5.8379 6.1051 1.6328 7.5747 2.2480 3.0041 8.9604 5.1502 4.3828 5.5991 1.7161 2.0377 2.0329 1.3562 9.6702 4.3536 2.0210 1.3516 4.3790 1.3922 1.5309 4.0741 4.0041 2.6407 1.6875 3.7158 1.4576 1.0959 1.3418 1.4755 1.0370 1.5012 2.2455 1.3608 1.7874 2.2751 1.7808 2.0090 1.7054 1.2880 1.9170 3.4758 1.0870 1.3632 4.2597 2.3654 1.2274 2.1201 6.7188 7.5983 7.9099 6.9254 1.0867 1.0535 1.1189 1.0504 1.0645 1.0877 1.0899 1.0950 1.0943 1.1181 1.1161 1.0751 0.0019 0.0038 0.0069 0.0049 0.0111 0.0548 0.0710 0.1009 0.1175 0.1924 0.1405 0.1936 0.2145 0.5428 0.3861 0.5965 0.3668 0.7922 1.1804 0.3507 1.6661 0.5072 0.7741 2.4503 1.4908 1.3520 1.9270 0.6230 0.7566 0.7749 0.5217 4.0305 1.8995 0.9297 0.6551 2.2005 0.7003 0.8033 2.2233 2.2728 1.6997 1.1063 2.4672 0.9735 0.7523 0.9341 1.0305 0.7664 1.1304 1.7811 1.1108 1.5062 1.9665 1.6524 1.8881 1.7850 1.4147 2.1425 3.9914 1.3018 1.6878 5.3211 3.0225 1.5975 2.8337 9.8144 11.5711 12.2901 10.9406 5.6089 5.6433 6.3104 5.9571 6.0535 6.2348 6.3120 6.5357 6.5446 6.7825 6.8473 7.1925 16.3797 1.9048 2.8483 5.8353 0.7456 0.3739 0.4606 11.4692 2.7968 2.7986 4.9806 15.7388 3.8635 1.0319 2.4994 8.4001 3.6932 3.0116 7.2679 18.7077 10.6986 66.9380 6.4185 0.6497 2.7461 3.7934 9.4287 14.9366 5.3857 11.6216 35.2935 17.1171 8.8072 6.5341 1.2592 60.7593 31.7857 31.4051 38.8560 203.8850 11.4754 5.9245 7.0111 4.3823 14.2863 1.8532 2.3275 0.0090 128.8502 528.0091 0.2685 38.2758 2.4562 135.6452 167.4313 38.8324 5.4247 89.3632 63.3602 12.2102 12.4933 101.5552 232.2163 21.8011 217.7852 18.5905 1.4444 23.8251 151.7892 65.5290 138.6295 31.2037 15.5893 15.3852 15.4588 10.8888 4.2362 6.6608 0.4963 11.9482 16.8964 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 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