Gaussian 09 GINC-KIMIK2035 CBGUSER 000232919 EM64L-G09RevD.01 15-Dec-2017 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 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1126.inp" -scrdir="/scratch/" chk=000232919.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 000232919 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 16 16 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 1 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 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 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 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 (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 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 12 14 12 5 6 17 5 7 8 10 7 12 16 9 18 11 13 11 19 20 21 22 23 15 24 25 26 27 28 1.3824 1.471 1.2088 1.3946 1.4117 1.0042 1.4388 1.4298 1.4142 1.417 1.3946 1.4648 1.0744 1.3817 1.0875 1.4352 1.4952 1.3755 1.0854 1.09 1.0992 1.0992 1.0979 1.5129 1.1039 1.1039 1.0972 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 9 8 8 11 5 5 11 9 9 10 1 1 2 9 9 9 21 21 22 1 1 1 15 15 24 14 14 14 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 17 17 7 8 8 4 10 10 7 12 12 6 16 16 9 18 18 11 13 13 11 19 19 10 20 20 2 6 6 21 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 116.5374 107.8816 127.825 124.2934 107.3014 119.2697 133.4289 107.9795 130.4726 121.5479 109.7125 122.5734 127.714 107.1251 126.5079 126.367 118.9845 119.2009 121.8146 120.8364 121.0849 118.0786 117.3951 120.5944 122.0105 121.9663 118.0951 119.9386 121.3855 109.5621 129.0525 111.2845 111.2859 112.666 107.4222 106.9455 106.946 103.8869 107.5401 107.5435 113.7068 113.7066 109.9198 111.0871 111.4981 111.4988 107.8408 107.8411 106.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 6 6 17 17 5 5 17 17 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 12 12 3 3 7 7 4 4 18 18 8 8 13 13 8 8 8 11 11 11 5 5 19 19 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 2 6 15 24 25 4 10 4 10 7 12 7 12 3 10 3 10 6 16 6 16 9 18 9 18 11 19 11 19 4 16 4 16 1 2 1 2 11 13 11 13 10 20 10 20 21 22 23 21 22 23 9 20 9 20 26 27 28 26 27 28 26 27 28 -0.0015 179.9988 179.972 -59.1975 59.1402 0.0014 -179.9998 179.9934 -0.0078 -0.0022 179.9996 -179.9945 0.0072 -0.0002 -179.9991 179.9993 0.0005 -0.0011 179.9998 179.9994 0.0003 -0.0004 179.9995 179.999 -0.0011 -179.9991 0.0015 -0.0005 -179.9999 0.002 -179.9989 -179.9999 -0.0008 0.0021 -179.9976 -179.9958 0.0045 0.0004 -179.9998 -179.9995 0.0002 -0.0005 179.9992 179.9998 -0.0006 120.1094 -120.1132 -0.0011 -59.8909 59.8865 179.9986 0.0005 -179.9991 179.9999 0.0002 -179.9921 -59.6744 59.6893 63.4167 -176.2655 -56.9019 -63.397 56.9207 176.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6023 LenP2D= 20124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.18D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00735 0.00826 0.01232 0.01515 0.01621 0.01655 0.01695 0.01727 0.01775 0.01837 0.01895 0.01924 0.01955 0.02004 0.02124 0.02147 0.02197 0.05367 0.05539 0.05756 0.05832 0.06051 0.07170 0.07212 0.11122 0.13165 0.13521 0.15327 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16043 0.16212 0.21452 0.22437 0.22805 0.23336 0.23687 0.24204 0.24236 0.24759 0.25013 0.25845 0.27179 0.31288 0.33241 0.33256 0.33312 0.33741 0.33768 0.33831 0.33844 0.33913 0.34028 0.34557 0.34807 0.35079 0.35399 0.36014 0.36791 0.37562 0.38040 0.39713 0.40809 0.41688 0.42667 0.43691 0.46243 0.46855 0.47489 0.48219 0.49697 0.87428 RFO step: Lambda=-1.22843298D-07. 1 2 0.00043473 0.00000017 0.00000013 0.00000004 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 2.67144 2.81912 2.37303 2.63078 2.65702 1.92451 2.73102 2.71981 2.69072 2.67273 2.65114 2.76394 2.05613 2.65866 2.07139 2.71546 2.87220 2.65541 2.06980 2.07327 2.09122 2.09123 2.08525 2.88255 2.08842 2.08844 2.08857 2.08557 2.08554 2.01843 1.90413 2.23167 2.14739 1.86995 2.08027 2.33297 1.87612 2.28377 2.12329 1.90429 2.13036 2.24854 1.87029 2.23517 2.17773 2.09154 2.09603 2.09561 2.08383 2.11641 2.08294 2.04993 2.12333 2.10992 2.13751 2.06776 2.07791 2.15016 1.92354 2.20948 1.94397 1.94389 1.94549 1.86841 1.87930 1.87918 1.86692 1.89057 1.89055 1.96383 1.96387 1.88563 1.91459 1.93776 1.93740 1.88902 1.88905 1.89468 -0.00065 3.14032 -3.13454 -1.01357 1.02764 0.00006 3.14144 -3.14103 0.00034 0.00008 -3.14103 3.14120 0.00009 -0.00018 -3.14158 3.14119 -0.00021 0.00022 3.14140 -3.14110 0.00007 0.00009 -3.14153 3.14138 -0.00023 -3.14117 0.00031 0.00018 -3.14153 -0.00019 -3.14138 3.14088 -0.00031 0.00155 -3.14070 -3.13946 0.00148 0.00006 3.14150 -3.14152 -0.00008 -0.00009 3.14152 -3.14153 0.00008 2.09788 -2.10078 -0.00155 -1.04386 1.04066 3.13989 -0.00003 3.14154 -3.14151 0.00007 -3.14159 -1.05452 1.05473 1.06755 -3.12857 -1.01932 -1.06753 1.01953 3.12878 -0.00008 0.00003 -0.00014 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00016 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00011 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00008 0.00006 -0.00002 0.00016 0.00004 -0.00003 0.00002 0.00012 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00002 0.00003 -0.00005 -0.00003 -0.00010 0.00014 -0.00001 -0.00006 0.00008 0.00000 0.00010 -0.00010 -0.00002 -0.00010 0.00012 0.00000 -0.00009 0.00009 0.00013 -0.00012 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00010 -0.00014 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00008 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00004 -0.00021 0.00008 -0.00011 -0.00003 0.00011 -0.00002 0.00006 -0.00004 -0.00001 -0.00002 -0.00003 0.00028 0.00003 0.00007 0.00001 -0.00008 -0.00005 0.00006 0.00003 0.00000 0.00003 0.00002 0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00027 0.00007 -0.00004 -0.00003 -0.00007 0.00004 0.00002 -0.00001 0.00011 -0.00010 -0.00014 0.00008 0.00005 0.00014 0.00004 -0.00018 0.00001 -0.00004 0.00003 -0.00003 -0.00011 0.00014 0.00008 0.00000 -0.00007 0.00000 0.00012 -0.00011 -0.00011 0.00014 -0.00003 0.00006 0.00006 -0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00008 0.00031 -0.00004 -0.00005 -0.00007 -0.00006 -0.00010 -0.00005 0.00001 0.00094 0.00093 0.00101 0.00005 0.00006 0.00002 0.00003 -0.00009 -0.00006 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00010 0.00003 0.00006 -0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00041 -0.00037 -0.00038 -0.00038 -0.00033 -0.00035 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00013 -0.00005 0.00006 0.00015 -0.00003 -0.00004 0.00005 -0.00013 -0.00022 0.00004 -0.00022 -0.00003 0.00008 0.00001 0.00000 0.00001 0.00007 0.00004 -0.00004 0.00043 0.00007 0.00003 0.00003 0.00004 -0.00006 0.00003 0.00007 0.00001 0.00006 0.00005 0.00006 -0.00009 0.00000 0.00001 0.00000 0.00006 0.00006 0.00031 0.00006 -0.00006 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00006 -0.00006 -0.00011 0.00011 0.00000 0.00011 -0.00007 -0.00004 0.00000 -0.00010 0.00011 -0.00002 -0.00001 0.00003 0.00005 -0.00010 0.00005 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00007 0.00007 0.00004 -0.00004 -0.00008 -0.00007 -0.00007 0.00001 -0.00001 0.00000 -0.00004 0.00012 0.00037 -0.00006 -0.00007 -0.00006 -0.00006 -0.00013 -0.00011 0.00010 0.00084 0.00080 0.00093 0.00005 0.00006 0.00002 0.00003 -0.00009 -0.00006 -0.00006 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00009 0.00003 0.00006 0.00000 -0.00013 0.00009 -0.00009 0.00012 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00038 -0.00033 -0.00035 -0.00035 -0.00030 -0.00032 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00016 -0.00008 0.00007 0.00019 -0.00005 -0.00005 0.00007 -0.00017 2.67122 2.81916 2.37281 2.63075 2.65710 1.92452 2.73102 2.71983 2.69078 2.67277 2.65109 2.76437 2.05621 2.65869 2.07142 2.71550 2.87214 2.65544 2.06986 2.07328 2.09128 2.09128 2.08531 2.88246 2.08842 2.08845 2.08857 2.08563 2.08560 2.01874 1.90418 2.23161 2.14739 1.86990 2.08031 2.33298 1.87613 2.28383 2.12323 1.90417 2.13048 2.24853 1.87040 2.23511 2.17768 2.09154 2.09593 2.09572 2.08381 2.11640 2.08298 2.04998 2.12323 2.10997 2.13750 2.06779 2.07790 2.15018 1.92357 2.20943 1.94403 1.94396 1.94553 1.86838 1.87921 1.87911 1.86685 1.89058 1.89054 1.96383 1.96383 1.88575 1.91495 1.93771 1.93733 1.88896 1.88899 1.89455 -0.00075 3.14042 -3.13370 -1.01277 1.02858 0.00011 3.14150 -3.14101 0.00037 -0.00001 -3.14109 3.14114 0.00006 -0.00017 -3.14158 3.14119 -0.00022 0.00016 3.14140 -3.14115 0.00008 0.00008 -3.14152 3.14137 -0.00023 -3.14118 0.00031 0.00018 -3.14152 -0.00010 -3.14135 3.14094 -0.00031 0.00142 -3.14061 -3.13955 0.00161 0.00007 3.14154 -3.14152 -0.00004 -0.00010 3.14152 -3.14157 0.00004 2.09750 -2.10111 -0.00190 -1.04422 1.04036 3.13958 -0.00003 3.14154 -3.14151 0.00006 -3.14155 -1.05436 1.05464 1.06762 -3.12837 -1.01937 -1.06758 1.01961 3.12861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000023 0.001645 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169480e-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 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 14 14 15 15 15 12 14 12 5 6 17 5 7 8 10 7 12 16 9 18 11 13 11 19 20 21 22 23 15 24 25 26 27 28 1.4137 1.4918 1.2558 1.3921 1.406 1.0184 1.4452 1.4393 1.4239 1.4143 1.4029 1.4626 1.0881 1.4069 1.0961 1.437 1.5199 1.4052 1.0953 1.0971 1.1066 1.1066 1.1035 1.5254 1.1051 1.1052 1.1052 1.1036 1.1036 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 9 8 8 11 5 5 11 9 9 10 1 1 2 9 9 9 21 21 22 1 1 1 15 15 24 14 14 14 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 17 17 7 8 8 4 10 10 7 12 12 6 16 16 9 18 18 11 13 13 11 19 19 10 20 20 2 6 6 21 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 115.6478 109.0985 127.8653 123.0363 107.1404 119.1906 133.6691 107.4939 130.8505 121.6556 109.1077 122.0608 128.8316 107.1596 128.0659 124.7745 119.8366 120.0938 120.0696 119.3947 121.2613 119.3439 117.4523 121.658 120.8897 122.4702 118.4741 119.0557 123.1952 110.2109 126.5939 111.381 111.3766 111.4684 107.0522 107.6758 107.6692 106.9666 108.3215 108.3207 112.5194 112.5215 108.0387 109.6978 111.0256 111.0048 108.2328 108.2345 108.5571 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 6 6 17 17 5 5 17 17 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 12 12 3 3 7 7 4 4 18 18 8 8 13 13 8 8 8 11 11 11 5 5 19 19 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 2 6 15 24 25 4 10 4 10 7 12 7 12 3 10 3 10 6 16 6 16 9 18 9 18 11 19 11 19 4 16 4 16 1 2 1 2 11 13 11 13 10 20 10 20 21 22 23 21 22 23 9 20 9 20 26 27 28 26 27 28 26 27 -0.037 179.9272 -179.5958 -58.0732 58.8796 0.0037 179.9912 -179.9678 0.0197 0.0045 -179.9678 179.9776 0.0053 -0.0102 -179.9991 179.977 -0.0119 0.0129 179.9887 -179.9717 0.0041 0.0049 -179.9962 179.988 -0.0131 -179.9759 0.0175 0.0102 -179.9965 -0.0108 -179.9876 179.959 -0.0178 0.0887 -179.9486 -179.8777 0.085 0.0032 179.9946 -179.9957 -0.0043 -0.0049 179.9961 -179.9965 0.0045 120.1996 -120.3658 -0.0888 -59.809 59.6256 179.9026 -0.0018 179.9972 -179.9952 0.0038 -179.9996 -60.4195 60.4313 61.1662 -179.2537 -58.4029 -61.1651 58.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261173 0.000000 2.690081 3.667235 0.000000 4.537634 4.430894 2.292134 0.000000 4.063639 4.684611 1.394643 1.438778 0.000000 2.326537 2.416173 1.411720 2.272367 2.268712 0.000000 3.677120 3.083891 2.294811 1.429791 2.310405 1.394640 0.000000 5.951592 5.696171 3.621003 1.414188 2.461632 3.671480 2.612333 0.000000 6.747326 6.839802 4.161025 2.408923 2.787581 4.614035 3.801787 1.381746 0.000000 5.211091 6.075449 2.553100 2.492252 1.416989 3.662533 3.661500 2.871709 2.458022 0.000000 6.423807 6.991081 3.733771 2.802675 2.386095 4.600231 4.202836 2.449871 1.435161 1.375491 0.000000 1.382438 1.208796 2.522926 3.705360 3.670337 1.464787 2.567086 5.076422 6.074053 5.014552 6.038148 0.000000 8.227300 8.188300 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170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79734 -18.75334 -14.04573 -10.02481 -9.95601 -9.94629 -9.94190 -9.90717 -9.90588 -9.90533 -9.90091 -9.90039 -9.89712 -9.89499 -9.88416 -1.02399 -0.94121 -0.90346 -0.77709 -0.72451 -0.71702 -0.69610 -0.66776 -0.63108 -0.59719 -0.56142 -0.55268 -0.52259 -0.50951 -0.49451 -0.46480 -0.44334 -0.41886 -0.41197 -0.39926 -0.39587 -0.38802 -0.38483 -0.37482 -0.36642 -0.36081 -0.35627 -0.34958 -0.33314 -0.32256 -0.31459 -0.30584 -0.29736 -0.28881 -0.25764 -0.25414 -0.22970 -0.19937 -0.19114 -0.07492 -0.01813 -0.00737 0.05472 0.06384 0.07900 0.08905 0.09877 0.10352 0.10799 0.11495 0.12983 0.13830 0.14250 0.15336 0.15905 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85935 0.94447 0.88964 1.01486 1.16161 1.26738 0.20839 0.34120 0.47988 1.13243 0.85924 0.97262 0.83471 1.25498 1.12746 1.03260 0.37016 0.25278 0.37104 1.15911 0.83113 0.82572 0.73623 0.98397 0.99099 1.15070 0.13341 0.17645 0.45585 1.17430 0.81393 0.75511 0.38891 0.93767 0.89247 0.80628 -0.11027 -0.18664 0.22701 1.17433 0.81395 0.76038 0.32212 0.82134 0.95049 0.82225 -0.01089 -0.07098 0.20392 1.17431 0.81404 0.75872 0.35175 0.91741 0.81639 0.86495 -0.02818 -0.11509 0.23468 1.17428 0.81405 0.74419 0.57703 0.89385 0.95955 0.79482 0.08040 0.21745 0.24440 1.17432 0.81395 0.74790 0.56602 0.91840 0.94415 0.77922 0.20380 0.23818 0.24697 1.17436 0.81404 0.75715 0.35677 0.91215 0.91282 0.77371 -0.12046 -0.27456 0.21212 1.17430 0.81411 0.74732 0.51408 0.92451 0.93282 0.79352 0.04229 0.16324 0.25361 1.17436 0.81405 0.75243 0.54094 0.93244 0.92088 0.77191 0.09650 0.07979 0.24931 1.17447 0.81382 0.79939 0.18274 0.91375 0.82939 0.76445 0.10078 0.11059 0.16340 1.17416 0.81429 0.72389 0.72755 0.88813 0.93456 0.92689 0.15841 0.25951 0.22700 1.17442 0.81422 0.75233 0.59128 0.66462 0.94055 0.98035 0.02402 0.07062 0.20364 1.17420 0.81434 0.72709 0.67438 0.92659 0.86966 0.93606 0.21340 0.12595 0.22470 0.51612 0.19801 0.49207 0.18053 0.51955 0.22628 0.51951 0.24147 0.51872 0.24747 0.51148 0.25989 0.51148 0.25988 0.51406 0.25881 0.51355 0.25695 0.51355 0.25694 0.51078 0.27353 0.51094 0.25955 0.51095 0.25955 0.0376 3.1628 -0.0865 3.1642 -72.0089 -85.1021 -91.1431 -9.3516 0.2045 -0.1205 10.7424 -2.3507 -8.3917 -9.3516 0.2045 -0.1205 -20.3808 12.5207 -1.3381 29.7079 28.9815 -1.2205 -8.4926 -3.0231 -1.1049 -1.1907 -4688.2834 -757.1126 -114.3720 -47.5658 6.5385 -12.7915 7.7523 5.6417 9.7596 -1030.0485 -904.4271 -159.1563 3.8249 3.7247 15.1899 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349295 0.000000 2.700726 3.685968 0.000000 4.575847 4.450910 2.288285 0.000000 4.078622 4.709081 1.392147 1.445195 0.000000 2.359305 2.430223 1.406034 2.287164 2.279452 0.000000 3.723794 3.092054 2.288347 1.439264 2.320794 1.402922 0.000000 5.999699 5.724335 3.626706 1.423866 2.474508 3.696443 2.632290 0.000000 6.814077 6.900350 4.198844 2.449510 2.828984 4.668816 3.851494 1.406900 0.000000 5.209981 6.097357 2.552299 2.496880 1.414349 3.669620 3.670586 2.882169 2.491475 0.000000 6.458919 7.035143 3.758614 2.820658 2.409848 4.633739 4.230808 2.455356 1.436959 1.405185 0.000000 1.413663 1.255751 2.509862 3.722389 3.672458 1.462613 2.584702 5.106276 6.128500 5.009624 6.065049 0.000000 8.318353 8.264695 5.718154 3.854413 4.348117 6.125412 5.175821 2.551241 1.519902 3.863063 2.552554 7.574089 0.000000 1.491815 2.762582 4.191574 6.006499 5.570314 3.736541 5.018349 7.426135 8.291778 6.685177 7.948673 2.459593 9.789521 0.000000 2.424953 4.255257 4.824163 6.922273 6.204216 4.771971 6.147915 8.339785 9.022978 7.096154 8.454460 3.737343 10.542252 1.525381 0.000000 4.285204 3.003830 3.332815 2.277378 3.382092 2.212079 1.088059 3.098146 4.462373 4.687227 5.086000 2.950842 5.610165 5.391021 6.678995 0.000000 2.401707 4.018820 1.018406 3.282280 2.171566 2.139007 3.257057 4.571370 4.984729 2.954346 4.309714 2.764669 6.497697 3.809031 4.146011 4.259642 0.000000 6.614291 5.956420 4.477802 2.189535 3.472421 4.256270 2.968732 1.096130 2.173996 3.978298 3.453351 5.552467 2.767162 7.969741 9.013675 3.044445 5.468099 0.000000 5.318986 6.586284 2.902308 3.496568 2.196850 4.224724 4.515982 3.977385 3.483385 1.095289 2.180480 5.406062 4.732939 6.728576 6.900806 5.578288 2.923352 5.073500 0.000000 7.368010 8.089577 4.689613 3.917592 3.407452 5.671792 5.326294 3.438373 2.184443 2.162332 1.097126 7.079883 2.728770 8.846363 9.232766 6.179960 5.105207 4.346354 2.500395 0.000000 8.842133 8.892700 6.218976 4.500600 4.850009 6.716632 5.836396 3.285679 2.181997 4.206792 2.869937 8.163325 1.106628 10.316797 11.005460 6.305816 6.935768 3.537884 4.957984 2.780862 0.000000 8.843276 8.893793 6.219043 4.501165 4.849833 6.717278 5.837327 3.286578 2.181944 4.205789 2.868626 8.164274 1.106631 10.318418 11.008787 6.307189 6.935707 3.539473 4.956593 2.778616 1.779743 0.000000 8.652379 8.294923 6.184781 4.079699 4.885056 6.355756 5.226199 2.659670 2.180686 4.669111 3.478819 7.755148 1.103469 10.085345 10.967892 5.447435 7.055689 2.412922 5.628563 3.803678 1.784324 1.784253 0.000000 2.117398 2.694096 4.672668 6.299578 6.003728 4.048825 5.213019 7.691674 8.632927 7.175192 8.385830 2.705276 10.104066 1.105145 2.199867 5.451956 4.403861 8.153346 7.289312 9.314724 10.578007 10.728490 10.334356 0.000000 2.117397 2.704591 4.672838 6.304328 6.005045 4.053115 5.219767 7.697146 8.636681 7.174869 8.387041 2.711192 10.108489 1.105157 2.199902 5.461239 4.400874 8.160571 7.286689 9.315017 10.731379 10.583118 10.340007 1.788610 0.000000 3.395912 4.891108 5.904966 7.955043 7.290737 5.754040 7.099443 9.377353 10.101793 8.200815 9.556498 4.593994 11.619610 2.164436 1.105221 7.541226 5.249486 10.009940 7.999183 10.337964 12.089272 12.092758 12.018440 2.547187 2.547217 0.000000 2.683269 4.686115 4.739627 6.900883 6.071201 4.875688 6.256846 8.292499 8.880189 6.851112 8.223641 4.024057 10.392853 2.180092 1.103636 6.874249 3.977673 9.025422 6.571904 8.945386 10.898880 10.755447 10.876088 3.115089 2.549348 1.789637 0.000000 2.683050 4.679707 4.739343 6.896352 6.069791 4.871889 6.250960 8.287232 8.876409 6.851418 8.222348 4.019779 10.388420 2.179818 1.103620 6.866570 3.980942 9.018661 6.574855 8.945062 10.747506 10.898685 10.870543 2.548912 3.114917 1.789643 1.791994 0.000000 1.8540636 0.2543720 0.2246436 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5989 LenP2D= 19957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.118123681099 -669.087648282454 0.030475398645 -669.329301658766 -0.241653376312 -669.328527237845 0.000774420921 -669.408277597069 -0.079750359224 -669.431923626711 -0.023646029642 -669.432754897028 -0.000831270317 -669.432933030002 -0.000178132974 -669.432949785504 -0.000016755502 -669.432988823369 -0.000039037865 -669.432987989069 0.000000834299 -669.432989194557 -0.000001205488 -669.432989181752 0.000000012805 -669.432989204577 -0.000000022825 -669.432989206305 -0.000000001727 -669.432989206418 -0.000000000114 -669.432989206443 -0.000000000025 -669.432989206444 -0.000000000001 -669.432989206 18 6.668088688094e+02 -3.401037443777e+03 1.144696190461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47747367e-02 1.24432308e+00 -3.40444707e-02 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 8 8 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 1 0.004482263 0.021696866 -0.000597839 -0.023872730 -0.069564058 0.001969636 0.010477720 -0.018950780 0.000495567 -0.004191742 0.003923899 -0.000093959 -0.001047300 0.004668038 -0.000112952 -0.004787055 0.000913436 -0.000018150 0.002544326 0.005247661 -0.000140041 -0.011386473 -0.007330426 0.000215236 0.009563746 0.009953152 -0.000317251 -0.023802432 0.000976723 0.000049935 0.016598972 -0.007532291 0.000165277 0.030976964 0.048692307 -0.001418380 0.010644136 -0.003340556 0.000046125 0.001940032 0.001134806 -0.000022148 -0.006797992 0.005814442 -0.000148000 -0.003398880 -0.009615350 0.000263497 -0.008244520 0.009290369 -0.000239161 0.003848067 -0.004660647 0.000116080 -0.000857907 0.007035702 -0.000189529 0.003160609 0.003281846 -0.000096328 0.003096311 0.002451199 -0.003364052 0.003118883 0.002634214 0.003219124 -0.000649917 -0.004113149 0.000126644 -0.004123449 -0.000791892 0.001171346 -0.004136017 -0.000838213 -0.001114834 -0.005449639 -0.000340965 0.000024086 0.001156136 -0.000198436 0.004175702 0.001137888 -0.000437898 -0.004165630 0.069564058 0.011875209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.441315145414 -669.441374395394 -0.000059249980 -669.441429853060 -0.000055457666 -669.441424083025 0.000005770035 -669.441430364776 -0.000006281751 -669.441430538833 -0.000000174057 -669.441430581229 -0.000000042395 -669.441430581783 -0.000000000554 -669.441430582034 -0.000000000251 -669.441430582043 -0.000000000009 -669.441430582051 -0.000000000008 -669.441430582 11 6.661601832521e+02 -3.381767954565e+03 1.135463815815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803775 -18.755374 -14.047333 -10.028646 -9.958086 -9.949652 -9.945327 -9.912041 -9.911356 -9.910654 -9.905698 -9.905225 -9.902837 -9.899689 -9.890027 -1.000852 -0.925429 -0.905032 -0.772287 -0.721534 -0.713222 -0.693588 -0.665447 -0.629808 -0.597069 -0.561134 -0.550106 -0.523356 -0.509816 -0.490809 -0.463363 -0.436388 -0.416873 -0.409469 -0.398206 -0.393633 -0.386849 -0.382650 -0.370864 -0.365132 -0.358086 -0.355265 -0.350435 -0.335298 -0.322156 -0.315122 -0.306504 -0.298415 -0.287316 -0.256681 -0.252394 -0.227726 -0.202065 -0.190003 -0.082618 -0.023310 -0.011712 0.044824 0.057386 0.076405 0.086521 0.094974 0.101274 0.104350 0.109878 0.127826 0.134396 0.138839 0.148178 0.153572 0.159859 0.160133 0.172492 0.173416 0.182645 0.183103 0.186999 0.194812 0.199181 0.216928 0.241584 0.247320 0.252466 0.257838 0.259698 0.266668 0.268171 0.277217 0.284721 0.287260 0.294063 0.309462 0.314252 0.345416 0.346700 0.351502 0.356570 0.365702 0.367759 0.375555 0.385661 0.385790 0.388777 0.406283 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2.635382 2.685194 2.856764 2.765420 2.571953 2.845238 2.865417 2.727417 2.908513 2.761703 2.934844 2.907007 3.892836 5.075077 5.378999 57.410206 57.413474 57.405086 57.415034 57.407945 57.392751 57.386937 57.399948 57.386568 57.397780 57.390586 57.380293 80.072332 105.848762 105.841031 6.661601832520D+02 PT946.500S 2017-12-15T03:47:51.000+01:00 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 O O 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 H -0.299101 -0.208020 -0.443567 0.301232 0.213091 0.211016 -0.500025 -0.632898 0.481906 -0.359790 -0.332623 0.147206 -0.834389 -0.216048 -0.686373 0.285869 0.327396 0.254176 0.239022 0.233811 0.228631 0.228636 0.227135 0.229498 0.229509 0.215699 0.229501 0.229499 0.00000 -9.94965 -9.94533 -9.91204 -9.91136 -9.91065 -9.90570 -9.90522 -9.90284 -9.89969 -9.89003 -1.00085 -0.92543 -0.90503 -0.77229 -0.72153 -0.71322 -0.69359 -0.66545 -0.62981 -0.59707 -0.56113 -0.55011 -0.52336 -0.50982 -0.49081 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1.18485 1.25644 1.26735 1.30440 1.32556 1.36019 1.42858 1.48363 1.67310 1.74628 22.28071 22.42583 22.48946 22.53186 22.57667 22.59876 22.61972 22.63134 22.65327 22.70985 22.74442 22.78900 31.50850 41.51634 41.55100 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80378 -18.75537 -14.04733 -10.02865 -9.95809 -9.94965 -9.94533 -9.91204 -9.91136 -9.91065 -9.90570 -9.90522 -9.90284 -9.89969 -9.89003 -1.00085 -0.92543 -0.90503 -0.77229 -0.72153 -0.71322 -0.69359 -0.66545 -0.62981 -0.59707 -0.56113 -0.55011 -0.52336 -0.50982 -0.49081 -0.46336 -0.43639 -0.41687 -0.40947 -0.39821 -0.39363 -0.38685 -0.38265 -0.37086 -0.36513 -0.35809 -0.35526 -0.35043 -0.33530 -0.32216 -0.31512 -0.30650 -0.29842 -0.28732 -0.25668 -0.25239 -0.22773 -0.20207 -0.19000 -0.08262 -0.02331 -0.01171 0.04482 0.05739 0.07640 0.08652 0.09497 0.10127 0.10435 0.10988 0.12783 0.13440 0.13884 0.14818 0.15357 0.15986 0.16013 0.17249 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-0.09234 -0.06025 -0.19110 -0.01636 0.24176 -0.32958 0.15337 0.31698 -0.01141 0.96352 0.34732 -0.02704 0.50630 0.98621 -0.19875 -0.47702 0.11148 0.06380 -0.01729 -0.79209 1.74569 0.54661 -0.07300 -0.78523 0.65164 -0.17883 -0.22901 0.06829 0.07994 0.12523 -0.17532 -0.05268 -0.03073 -0.06870 0.01063 0.05741 -0.01289 0.07915 -0.02188 -0.00108 -0.09193 0.00208 0.01049 0.08016 -0.10673 -0.00618 0.00406 -0.00303 0.00384 -0.00143 0.00135 -0.00431 -0.00366 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85930 0.94715 0.90423 1.00849 1.13836 1.26763 0.22493 0.34863 0.48251 1.13254 0.85916 0.97674 0.85564 1.25720 1.08716 1.02942 0.39290 0.26223 0.38365 1.15912 0.83113 0.82511 0.74016 0.98290 0.99017 1.15038 0.13334 0.18199 0.45400 1.17432 0.81396 0.75429 0.40477 0.93146 0.88839 0.80525 -0.11431 -0.17987 0.22894 1.17433 0.81396 0.76121 0.31932 0.82252 0.94986 0.82048 -0.01173 -0.08004 0.20324 1.17432 0.81405 0.75990 0.34849 0.91495 0.81936 0.86257 -0.05353 -0.10991 0.23461 1.17431 0.81406 0.74349 0.58880 0.88593 0.95358 0.79199 0.07726 0.21311 0.24321 1.17436 0.81397 0.74744 0.58275 0.90986 0.93640 0.77252 0.18715 0.23186 0.25183 1.17441 0.81407 0.75584 0.38556 0.90044 0.90582 0.76851 -0.11456 -0.26126 0.21599 1.17432 0.81415 0.74576 0.52984 0.91359 0.92792 0.79220 0.04561 0.15805 0.25807 1.17440 0.81408 0.75191 0.55771 0.92090 0.91832 0.76544 0.09808 0.07775 0.25404 1.17457 0.81384 0.79677 0.24106 0.89885 0.81179 0.75126 0.09235 0.09825 0.17560 1.17420 0.81432 0.72274 0.73520 0.87625 0.93031 0.92335 0.15900 0.25600 0.22781 1.17444 0.81423 0.75040 0.59652 0.65817 0.93627 0.97951 0.02724 0.07599 0.19873 1.17422 0.81436 0.72593 0.68222 0.91692 0.86914 0.93394 0.20160 0.13040 0.22777 0.50983 0.20917 0.48534 0.18155 0.51577 0.23728 0.51483 0.25057 0.51571 0.25619 0.50834 0.26371 0.50834 0.26376 0.51156 0.26318 0.51288 0.25686 0.51295 0.25700 0.50720 0.27749 0.50897 0.26330 0.50896 0.26321 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 O O 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 H -0.313627 -0.236624 -0.448290 0.292783 0.226863 0.235203 -0.485753 -0.608139 0.455190 -0.359513 -0.332630 0.145657 -0.819173 -0.211495 -0.676495 0.281006 0.333112 0.246948 0.234603 0.228095 0.227954 0.227900 0.225252 0.230258 0.230042 0.215303 0.227738 0.227831 0.00000 2.22875396e-02 1.28503831e+00 -3.54583602e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0566 3.2662 -0.0901 3.2680 -70.4027 -85.5738 -91.6041 -9.8058 0.2013 -0.0800 12.1241 -3.0470 -9.0772 -9.8058 0.2013 -0.0800 -27.5912 12.5008 -1.6401 30.2786 30.9913 -1.4013 -9.5571 -2.7668 -1.1617 -1.2113 -4729.0987 -768.3164 -115.4192 -43.9982 6.3847 2.0443 8.0165 5.7029 9.6057 -1056.8148 -930.3172 -161.4900 3.9611 3.6494 18.4202 0 -669.4414306 4.434E-9 4.05E-5 9.0140021,-2.2653415,-6.7486605,-7.2903774,0.1496248,-0.0594632 C01 [X(C12H13N1O2)] 0.0222875 1.2850383 -0.0354584 @ 0.000040715 -0.000104405 0.000022778 0.000066361 0.000127799 0.000004996 0.000057974 -0.000012963 0.000000880 0.000006577 -0.000006907 0.000000121 -0.000047139 0.000021017 -0.000000445 0.000108366 -0.000018736 0.000009319 -0.000006709 0.000069109 -0.000005050 0.000015739 -0.000007444 -0.000004104 0.000040253 0.000010680 0.000001524 0.000008369 -0.000023165 0.000001546 0.000015983 -0.000005869 0.000004650 -0.000235216 -0.000063903 -0.000031919 -0.000054320 0.000012503 0.000001908 -0.000010366 0.000032425 -0.000012734 -0.000027376 -0.000078269 0.000002141 -0.000005041 -0.000028850 -0.000001218 -0.000005260 0.000009833 -0.000001200 -0.000007973 -0.000019383 -0.000000392 -0.000013861 0.000022849 0.000001635 0.000002677 0.000008399 0.000001861 0.000016239 0.000000448 -0.000017020 0.000016516 0.000004678 0.000012647 0.000007823 -0.000021045 0.000001978 -0.000000297 0.000004627 -0.000003121 -0.000002003 0.000009893 0.000007730 -0.000006745 0.000030869 -0.000000115 0.000009079 0.000013737 0.000015659 0.000009639 0.000012073 -0.000014054 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232919 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1617.inp" -scrdir="/scratch/" chk=000232919-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 000232919 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 16 16 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 1 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 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 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 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 (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| 0.000244 0.000044 0.018608 0.006430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.173933e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.7025205296 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349295 0.000000 2.700726 3.685968 0.000000 4.575847 4.450910 2.288285 0.000000 4.078622 4.709082 1.392147 1.445195 0.000000 2.359305 2.430222 1.406034 2.287164 2.279453 0.000000 3.723794 3.092054 2.288347 1.439264 2.320795 1.402922 0.000000 5.999698 5.724334 3.626705 1.423866 2.474508 3.696442 2.632290 0.000000 6.814077 6.900350 4.198844 2.449510 2.828985 4.668817 3.851494 1.406900 0.000000 5.209980 6.097357 2.552298 2.496880 1.414348 3.669620 3.670586 2.882169 2.491476 0.000000 6.458919 7.035143 3.758614 2.820657 2.409848 4.633739 4.230808 2.455356 1.436959 1.405185 0.000000 1.413664 1.255751 2.509862 3.722389 3.672459 1.462613 2.584702 5.106275 6.128500 5.009623 6.065049 0.000000 8.318353 8.264694 5.718154 3.854413 4.348117 6.125413 5.175820 2.551242 1.519902 3.863064 2.552554 7.574089 0.000000 1.491815 2.762582 4.191574 6.006499 5.570314 3.736540 5.018349 7.426134 8.291778 6.685176 7.948672 2.459593 9.789521 0.000000 2.424953 4.255258 4.824164 6.922274 6.204216 4.771971 6.147915 8.339785 9.022978 7.096154 8.454460 3.737343 10.542252 1.525381 0.000000 4.285204 3.003830 3.332815 2.277378 3.382093 2.212079 1.088059 3.098145 4.462373 4.687227 5.085999 2.950842 5.610165 5.391021 6.678995 0.000000 2.401707 4.018820 1.018406 3.282280 2.171566 2.139008 3.257057 4.571370 4.984729 2.954345 4.309713 2.764669 6.497697 3.809031 4.146012 4.259643 0.000000 6.614290 5.956420 4.477802 2.189534 3.472421 4.256270 2.968731 1.096131 2.173996 3.978298 3.453351 5.552466 2.767163 7.969740 9.013674 3.044444 5.468099 0.000000 5.318986 6.586284 2.902308 3.496568 2.196849 4.224725 4.515982 3.977384 3.483385 1.095289 2.180480 5.406063 4.732939 6.728576 6.900807 5.578288 2.923352 5.073499 0.000000 7.368009 8.089577 4.689612 3.917592 3.407451 5.671792 5.326294 3.438372 2.184443 2.162332 1.097127 7.079883 2.728770 8.846363 9.232766 6.179960 5.105207 4.346354 2.500394 0.000000 8.842133 8.892700 6.218976 4.500599 4.850008 6.716632 5.836395 3.285679 2.181997 4.206793 2.869937 8.163325 1.106628 10.316797 11.005461 6.305816 6.935768 3.537884 4.957984 2.780862 0.000000 8.843275 8.893793 6.219043 4.501164 4.849833 6.717278 5.837326 3.286578 2.181944 4.205789 2.868626 8.164273 1.106631 10.318418 11.008787 6.307189 6.935707 3.539473 4.956593 2.778616 1.779743 0.000000 8.652379 8.294922 6.184781 4.079699 4.885056 6.355756 5.226198 2.659671 2.180685 4.669112 3.478819 7.755148 1.103469 10.085345 10.967893 5.447435 7.055689 2.412922 5.628562 3.803678 1.784323 1.784252 0.000000 2.117398 2.694096 4.672669 6.299578 6.003728 4.048825 5.213020 7.691674 8.632927 7.175192 8.385830 2.705277 10.104067 1.105145 2.199867 5.451957 4.403861 8.153345 7.289312 9.314724 10.578007 10.728490 10.334357 0.000000 2.117397 2.704591 4.672839 6.304328 6.005045 4.053116 5.219768 7.697146 8.636681 7.174869 8.387041 2.711192 10.108489 1.105156 2.199902 5.461239 4.400875 8.160571 7.286689 9.315017 10.731379 10.583119 10.340008 1.788610 0.000000 3.395912 4.891109 5.904967 7.955043 7.290738 5.754040 7.099443 9.377353 10.101794 8.200814 9.556498 4.593994 11.619610 2.164437 1.105221 7.541226 5.249486 10.009940 7.999184 10.337964 12.089272 12.092758 12.018441 2.547187 2.547217 0.000000 2.683269 4.686115 4.739627 6.900883 6.071201 4.875687 6.256846 8.292498 8.880189 6.851112 8.223641 4.024057 10.392853 2.180092 1.103636 6.874249 3.977673 9.025421 6.571904 8.945385 10.898880 10.755447 10.876088 3.115088 2.549348 1.789637 0.000000 2.683049 4.679707 4.739343 6.896352 6.069791 4.871889 6.250960 8.287232 8.876410 6.851417 8.222348 4.019779 10.388420 2.179818 1.103619 6.866569 3.980942 9.018660 6.574855 8.945063 10.747506 10.898685 10.870543 2.548912 3.114916 1.789643 1.791994 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,10,8,7,9,4,5,6,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s8;s5;s9s10;s1s2s6;s9;s1;s14;s7;s3;s8;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8540633 0.2543721 0.2246436 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5989 LenP2D= 19957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.136511903710 -669.227009203601 -0.090497299891 -669.286483044011 -0.059473840410 -668.827955029998 0.458528014013 -669.408614154230 -0.580659124232 -669.435559169355 -0.026945015125 -669.440943890104 -0.005384720750 -669.441347851873 -0.000403961769 -669.441361724504 -0.000013872631 -669.441367497489 -0.000005772985 -669.441427476549 -0.000059979061 -669.441427552623 -0.000000076074 -669.441427601490 -0.000000048867 -669.441427655527 -0.000000054036 -669.441427673078 -0.000000017551 -669.441427673460 -0.000000000382 -669.441427673528 -0.000000000069 -669.441427673544 -0.000000000016 -669.441427674 18 6.661602200616e+02 -3.381767989322e+03 1.135463821057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094566. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 6.81D+02 1.86D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.96D+02 2.68D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 9.23D-01 1.25D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 3.98D-04 2.06D-03. 62 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 5.58D-08 2.50D-05. 8 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 6.09D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.07D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.659 -11.508 143.723 -0.097 -0.083 71.547 461.189 -38.769 316.897 -0.287 -0.303 109.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.500S 2017-12-15T03:53:08.000+01:00 -18.80378 -18.75537 -14.04733 -10.02865 -9.95809 -9.94965 -9.94532 -9.91204 -9.91135 -9.91065 -9.90570 -9.90523 -9.90284 -9.89969 -9.89003 -1.00085 -0.92543 -0.90503 -0.77228 -0.72153 -0.71322 -0.69359 -0.66545 -0.62981 -0.59707 -0.56113 -0.55011 -0.52336 -0.50982 -0.49081 -0.46336 -0.43639 -0.41687 -0.40947 -0.39821 -0.39363 -0.38685 -0.38265 -0.37086 -0.36513 -0.35809 -0.35526 -0.35043 -0.33530 -0.32216 -0.31512 -0.30650 -0.29841 -0.28731 -0.25668 -0.25239 -0.22772 -0.20207 -0.19000 -0.08262 -0.02331 -0.01171 0.04482 0.05739 0.07640 0.08652 0.09498 0.10127 0.10435 0.10988 0.12783 0.13440 0.13884 0.14818 0.15358 0.15986 0.16014 0.17249 0.17341 0.18264 0.18311 0.18700 0.19481 0.19918 0.21693 0.24159 0.24732 0.25246 0.25784 0.25970 0.26667 0.26817 0.27722 0.28473 0.28726 0.29406 0.30946 0.31426 0.34541 0.34670 0.35150 0.35657 0.36570 0.36776 0.37557 0.38565 0.38580 0.38878 0.40630 0.41197 0.42096 0.42489 0.43163 0.45754 0.46247 0.47391 0.48466 0.50379 0.50454 0.51673 0.53486 0.55787 0.56979 0.58385 0.62785 0.65346 0.66092 0.68781 0.71516 0.72853 0.73036 0.74888 0.78569 0.79981 0.81737 0.83727 0.84268 0.86759 0.88956 0.89399 0.94174 0.94999 0.96124 0.98074 0.98766 1.00852 1.02091 1.03303 1.06037 1.06271 1.06891 1.07767 1.08210 1.10400 1.11307 1.17532 1.18485 1.25644 1.26735 1.30440 1.32555 1.36019 1.42858 1.48363 1.67310 1.74628 22.28071 22.42583 22.48946 22.53186 22.57667 22.59876 22.61971 22.63134 22.65328 22.70985 22.74442 22.78900 31.50850 41.51634 41.55100 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 O O 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 H -0.313630 -0.236619 -0.448265 0.292778 0.226906 0.235172 -0.485737 -0.608175 0.455235 -0.359557 -0.332635 0.145675 -0.819205 -0.211525 -0.676454 0.281003 0.333101 0.246955 0.234604 0.228099 0.227956 0.227902 0.225257 0.230266 0.230049 0.215292 0.227730 0.227824 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 O O N C C C C C C C C C C C C -0.313630 -0.236619 -0.115164 0.292778 0.226906 0.235172 -0.204734 -0.361220 0.455235 -0.124953 -0.104536 0.145675 -0.138090 0.248790 -0.005609 0.00000 5.90828430e-03 1.28575568e+00 9.60071629e-04 2.59658506e+02 -1.15083059e+01 1.43723211e+02 -9.70479305e-02 -8.26162176e-02 7.15474775e+01 -3.3237 -2.7352 -0.0007 -0.0006 0.0000 10.7264 33.6751 57.5891 64.2390 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 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 33.5696 57.5265 64.1735 70.7297 92.6628 123.2593 183.1657 187.2776 244.6623 269.1498 274.0770 314.1381 342.9502 346.4313 399.4919 435.7955 506.9146 519.9584 580.7202 601.1885 607.9463 614.9693 719.1042 736.1200 758.5947 760.3841 799.2544 803.1195 816.2075 839.0160 845.7028 896.7857 931.2848 947.5274 951.6107 1000.7034 1027.5261 1048.2249 1060.6495 1111.3197 1136.7506 1140.3534 1145.4877 1196.5387 1226.9581 1242.9847 1248.4289 1308.1788 1319.8494 1359.4177 1385.6540 1397.1247 1399.4490 1415.5816 1458.5107 1463.2363 1463.3820 1469.1266 1475.6547 1487.3641 1495.2309 1543.1257 1582.8864 1639.3414 1642.0004 2973.2119 2994.8100 3009.7737 3049.5926 3067.1194 3082.7877 3091.7976 3105.3631 3120.7882 3133.1855 3148.5376 3231.3605 3608.1910 2.8733 2.1549 1.1572 4.0420 7.0625 2.7543 3.4595 4.4372 1.3411 4.0502 3.5963 4.3655 4.3216 4.4498 3.7522 3.0095 5.0313 4.7947 3.9374 3.0077 1.2322 5.8334 4.6900 6.6020 6.3287 3.6467 1.0980 1.4817 3.8346 3.5579 1.3986 1.5012 2.7968 1.3378 6.3217 1.5101 2.3748 1.5359 3.3151 2.1942 1.4677 1.6013 1.4449 2.6803 1.3895 2.1102 1.1323 2.1042 3.0003 1.5357 4.8057 1.2361 1.3081 2.9615 4.5323 1.6075 1.0409 1.0456 1.0577 1.0869 2.0399 5.8572 5.7575 7.8575 10.5923 1.0373 1.0356 1.0582 1.0977 1.1065 1.0984 1.0985 1.1027 1.0876 1.0923 1.0968 1.0984 1.0807 0.0019 0.0042 0.0028 0.0119 0.0357 0.0247 0.0684 0.0917 0.0473 0.1729 0.1592 0.2538 0.2995 0.3146 0.3528 0.3368 0.7617 0.7637 0.7823 0.6405 0.2683 1.2998 1.4289 2.1078 2.1458 1.2423 0.4133 0.5631 1.5051 1.4757 0.5894 0.7113 1.4292 0.7076 3.3729 0.8910 1.4773 0.9943 2.1973 1.5967 1.1174 1.2269 1.1170 2.2609 1.2324 1.9209 1.0398 2.1217 3.0794 1.6721 5.4364 1.4216 1.5094 3.4965 5.6805 2.0279 1.3134 1.3297 1.3570 1.4167 2.6870 8.2176 8.4993 12.4415 16.8262 5.4025 5.4726 5.6477 6.0146 6.1327 6.1504 6.1871 6.2654 6.2406 6.3179 6.4064 6.7572 8.2898 0.0152 2.0438 0.0428 0.3611 0.1089 0.5377 2.8610 2.4002 0.1061 5.5869 4.0949 0.5211 13.7383 0.2091 1.0973 9.8333 1.1626 4.1857 1.1962 18.3085 64.3366 10.2795 33.8678 0.7591 11.0802 0.0222 2.5330 45.1225 2.9048 1.7353 29.2644 23.8135 0.4587 2.5881 98.9536 13.5997 56.3154 11.8661 262.9883 3.0715 5.4677 57.3402 71.0087 248.7407 124.5830 37.6129 0.0005 17.6082 63.7005 5.6615 31.6811 5.6724 15.6813 9.7851 23.8885 19.1503 12.2706 12.9896 7.0360 7.1903 3.0194 80.3886 3.3466 93.4331 374.3488 50.6576 22.4313 24.4824 23.6373 7.3145 18.4684 33.8530 47.5509 8.0662 18.1893 19.3294 0.1402 92.0097 8 8 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 1 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 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