Gaussian 09 GINC-KIMIK2034 CBGUSER 000249402 EM64L-G09RevD.01 3-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 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9207.inp" -scrdir="/scratch/" chk=000249402.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 000249402 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 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 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 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 (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 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 14 15 15 13 16 16 5 11 12 8 13 6 7 9 17 10 18 9 10 19 20 21 22 23 24 25 26 14 15 27 16 28 1.4249 1.429 1.192 1.4224 1.489 1.489 1.4226 1.2785 1.4163 1.4179 1.3905 1.0884 1.388 1.089 1.4071 1.4107 1.0892 1.0926 1.1014 1.1047 1.1027 1.1044 1.1027 1.1015 1.4995 1.3381 1.08 1.4991 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 11 8 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 3 3 3 21 21 22 3 3 3 24 24 25 1 1 4 13 13 15 14 14 16 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 11 12 12 13 6 7 7 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 14 14 15 27 27 16 28 28 2 15 15 108.1602 116.727 116.6976 111.6169 124.7426 120.5784 120.614 118.5114 120.7116 120.3433 118.9438 120.7841 120.3181 118.8969 123.7285 116.4365 119.6708 120.1918 119.5386 120.2472 120.109 120.4665 119.4246 113.7443 109.6158 109.4635 108.5801 108.4858 106.7065 109.6338 109.4666 113.7194 106.7187 108.6133 108.4462 115.0751 106.9563 137.9613 109.0717 121.2898 129.6293 108.8005 130.4651 120.7338 118.8086 107.0096 134.1818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 13 13 8 8 3 3 7 7 3 3 6 6 5 5 17 17 5 5 18 18 4 4 10 10 4 4 9 9 1 1 4 4 13 13 27 27 14 14 28 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 13 13 16 16 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 8 8 13 13 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 14 2 15 6 7 6 7 21 22 23 21 22 23 24 25 26 24 25 26 9 10 1 14 9 17 9 17 10 18 10 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 27 15 27 16 28 16 28 1 2 1 2 -179.5375 -0.3387 -179.6698 0.4154 161.5304 -24.8127 25.8943 -160.4489 -64.7744 56.9826 173.7024 73.0096 -165.2334 -48.5136 -57.2674 -174.014 64.5286 164.9352 48.1886 -73.2689 43.2803 -141.4052 -178.647 2.4975 172.4992 -7.0783 -1.2888 179.1336 -173.1039 6.551 0.6818 -179.6632 0.537 178.818 -179.8796 -1.5986 0.6709 -179.3119 -178.9888 1.0283 176.0053 -2.2634 0.8342 -177.4345 -176.9528 3.0302 -1.4372 178.5458 0.124 -178.8718 179.0402 0.0444 0.1332 -179.5938 179.019 -0.708 -0.3435 179.7607 179.4149 -0.4809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 7260 NPrTT= 37500 LenC2= 6299 LenP2D= 21062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00526 0.00744 0.01083 0.01207 0.01386 0.01455 0.01746 0.01787 0.01858 0.01894 0.02013 0.02051 0.02070 0.02109 0.02135 0.02141 0.02213 0.02627 0.03957 0.05051 0.06967 0.06971 0.07131 0.07259 0.15183 0.15666 0.15941 0.15985 0.15999 0.16000 0.16002 0.16028 0.16050 0.16092 0.16115 0.16637 0.21966 0.22450 0.22755 0.22947 0.23472 0.24873 0.24979 0.25106 0.25605 0.28918 0.30687 0.30878 0.31979 0.33005 0.33214 0.33384 0.33389 0.33521 0.33639 0.34123 0.34517 0.34685 0.34993 0.35315 0.35866 0.36218 0.36500 0.37582 0.39910 0.40252 0.40672 0.41099 0.42180 0.43580 0.45134 0.45404 0.47844 0.48341 0.56453 0.75759 0.94475 RFO step: Lambda=-1.11459380D-06. 1 2 3 0.00175578 0.00000310 0.00000000 0.00000585 0.00000566 0.00000566 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 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 2.71238 2.75126 2.34844 2.63353 2.77894 2.77794 2.64423 2.45832 2.71290 2.71271 2.64717 2.06631 2.64339 2.06530 2.70455 2.69748 2.07071 2.06818 2.09477 2.09405 2.08019 2.09323 2.08023 2.09617 2.78231 2.59386 2.05875 2.79831 2.05858 1.87926 2.09641 2.09801 2.08829 2.20425 2.11548 2.11690 2.05056 2.11481 2.09767 2.07038 2.10920 2.10057 2.07333 2.19362 2.03772 2.04994 2.11559 2.07301 2.09202 2.12422 2.10674 2.05203 1.95054 1.94785 1.91007 1.88598 1.88393 1.88313 1.94571 1.91020 1.95380 1.88227 1.88624 1.88318 2.04659 1.87912 2.35515 1.90197 2.15969 2.21969 1.90292 2.24568 2.13426 2.12469 1.86122 2.29722 -3.09458 -0.01531 -3.12910 0.02255 3.08764 -0.02961 -0.02061 -3.13786 -1.04618 1.06800 -3.13203 2.06225 -2.10675 -0.02359 -1.01178 -3.09261 1.10351 2.16300 0.08217 -2.00490 0.50271 -2.70718 -3.01136 0.21417 3.12120 -0.04825 -0.04384 3.06990 3.13208 0.00496 0.01395 -3.11317 0.01932 3.08395 -3.09485 -0.03022 0.04125 -3.12183 -3.11460 0.00552 3.10767 0.04387 0.03480 -3.02900 3.13895 0.01819 -0.06514 3.09728 0.00157 -3.07908 3.06487 -0.01578 0.01270 -3.10134 3.09068 -0.02335 -0.02201 3.13103 3.09413 -0.03602 0.00002 -0.00030 0.00013 0.00027 -0.00002 0.00002 0.00002 0.00016 0.00006 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00006 0.00001 0.00004 0.00002 -0.00005 0.00005 0.00004 0.00000 0.00004 -0.00002 0.00002 0.00010 0.00014 -0.00024 -0.00016 0.00009 0.00000 -0.00009 0.00004 0.00000 -0.00003 0.00007 -0.00002 -0.00005 -0.00011 0.00013 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00007 0.00001 0.00007 -0.00003 0.00001 0.00001 -0.00015 0.00007 0.00008 0.00003 -0.00005 0.00004 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00007 0.00004 -0.00004 -0.00007 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00003 0.00008 -0.00006 0.00000 -0.00007 -0.00009 0.00005 -0.00005 0.00003 -0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00011 0.00003 -0.00008 0.00002 0.00004 -0.00012 0.00005 -0.00002 -0.00014 -0.00002 -0.00003 0.00027 -0.00016 -0.00029 -0.00013 -0.00022 0.00026 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00010 -0.00011 -0.00002 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00018 -0.00014 -0.00004 0.00004 0.00009 -0.00013 -0.00019 -0.00002 0.00011 -0.00001 0.00003 0.00009 0.00001 0.00001 -0.00011 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00096 0.00046 0.00055 -0.00076 -0.00092 0.00169 0.00153 -0.00134 -0.00126 -0.00153 -0.00375 -0.00368 -0.00395 0.00116 0.00131 0.00114 0.00356 0.00371 0.00354 -0.00031 -0.00033 -0.00062 0.00076 -0.00044 -0.00049 -0.00029 -0.00034 0.00042 0.00054 0.00027 0.00039 0.00013 -0.00004 0.00018 0.00001 -0.00011 0.00001 -0.00022 -0.00010 0.00003 0.00020 0.00005 0.00022 -0.00004 -0.00016 -0.00006 -0.00018 0.00104 0.00078 -0.00025 -0.00051 -0.00069 -0.00017 -0.00041 0.00011 0.00010 0.00020 -0.00039 -0.00029 0.00017 -0.00080 0.00027 0.00055 -0.00001 0.00020 0.00011 0.00015 0.00011 -0.00004 0.00002 -0.00011 0.00003 0.00003 0.00002 -0.00008 -0.00004 0.00000 -0.00026 0.00019 0.00001 0.00012 0.00003 -0.00017 0.00011 0.00011 -0.00002 -0.00005 -0.00009 -0.00008 0.00014 0.00082 -0.00082 -0.00056 0.00065 -0.00032 -0.00034 0.00014 0.00018 -0.00032 0.00030 -0.00004 -0.00025 -0.00054 0.00057 -0.00006 0.00004 0.00016 -0.00020 -0.00007 -0.00030 0.00037 -0.00026 0.00021 -0.00020 0.00018 -0.00003 0.00011 0.00013 -0.00014 -0.00006 -0.00008 0.00013 0.00002 -0.00026 0.00004 0.00000 -0.00019 -0.00010 0.00033 -0.00010 0.00013 -0.00004 -0.00048 0.00032 0.00018 0.00176 -0.00114 0.00179 0.00054 0.00002 0.00051 -0.00512 -0.00463 -0.00167 -0.00148 -0.00134 0.00347 0.00367 0.00380 0.00216 0.00227 0.00237 -0.00298 -0.00287 -0.00276 0.00110 0.00048 -0.00101 0.00290 0.00072 0.00086 0.00025 0.00039 -0.00081 -0.00144 -0.00035 -0.00099 0.00020 0.00024 0.00005 0.00009 0.00001 -0.00012 0.00063 0.00051 -0.00113 -0.00118 -0.00053 -0.00059 0.00102 0.00116 0.00044 0.00057 0.00137 0.00062 -0.00229 -0.00304 -0.00103 -0.00075 -0.00027 0.00001 0.00031 -0.00111 0.00006 -0.00136 0.00011 -0.00077 0.00036 0.00049 -0.00001 0.00013 0.00002 0.00020 0.00007 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00003 -0.00009 -0.00003 0.00000 -0.00020 0.00008 0.00004 0.00005 0.00005 -0.00013 -0.00001 0.00016 -0.00004 -0.00019 -0.00011 -0.00011 0.00045 0.00069 -0.00107 -0.00069 0.00043 -0.00007 -0.00037 0.00016 0.00018 -0.00035 0.00031 0.00005 -0.00036 -0.00056 0.00062 -0.00010 0.00006 0.00015 -0.00021 -0.00005 -0.00032 0.00037 -0.00008 0.00007 -0.00024 0.00022 0.00006 -0.00002 -0.00006 -0.00016 0.00005 -0.00009 0.00015 0.00011 -0.00024 0.00006 -0.00011 -0.00018 -0.00006 0.00030 -0.00012 0.00011 -0.00001 -0.00048 0.00033 0.00016 0.00183 -0.00210 0.00225 0.00109 -0.00073 -0.00040 -0.00344 -0.00311 -0.00301 -0.00273 -0.00287 -0.00028 -0.00001 -0.00015 0.00331 0.00357 0.00350 0.00059 0.00084 0.00078 0.00079 0.00015 -0.00163 0.00366 0.00028 0.00037 -0.00004 0.00005 -0.00038 -0.00090 -0.00008 -0.00060 0.00033 0.00020 0.00023 0.00010 -0.00010 -0.00011 0.00041 0.00041 -0.00110 -0.00098 -0.00048 -0.00037 0.00098 0.00100 0.00038 0.00039 0.00241 0.00140 -0.00254 -0.00355 -0.00172 -0.00092 -0.00068 0.00011 0.00041 -0.00091 -0.00033 -0.00165 2.71249 2.75049 2.34880 2.63402 2.77893 2.77807 2.64425 2.45852 2.71296 2.71270 2.64717 2.06622 2.64339 2.06529 2.70458 2.69740 2.07067 2.06817 2.09457 2.09413 2.08023 2.09328 2.08028 2.09604 2.78230 2.59402 2.05871 2.79812 2.05847 1.87914 2.09686 2.09871 2.08721 2.20355 2.11592 2.11683 2.05019 2.11498 2.09785 2.07003 2.10951 2.10063 2.07297 2.19306 2.03834 2.04984 2.11565 2.07316 2.09181 2.12417 2.10643 2.05240 1.95046 1.94792 1.90984 1.88620 1.88399 1.88311 1.94565 1.91005 1.95385 1.88218 1.88639 1.88330 2.04635 1.87917 2.35504 1.90179 2.15963 2.21999 1.90280 2.24579 2.13425 2.12421 1.86156 2.29737 -3.09275 -0.01741 -3.12685 0.02364 3.08691 -0.03001 -0.02404 -3.14097 -1.04919 1.06527 -3.13490 2.06197 -2.10676 -0.02374 -1.00847 -3.08905 1.10701 2.16358 0.08301 -2.00412 0.50350 -2.70703 -3.01299 0.21783 3.12147 -0.04788 -0.04388 3.06996 3.13170 0.00406 0.01387 -3.11377 0.01965 3.08414 -3.09462 -0.03012 0.04115 -3.12193 -3.11418 0.00592 3.10657 0.04289 0.03432 -3.02936 3.13994 0.01919 -0.06477 3.09768 0.00397 -3.07768 3.06232 -0.01933 0.01098 -3.10226 3.09000 -0.02324 -0.02161 3.13011 3.09380 -0.03766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000061 0.006958 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922283e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 14 14 15 15 13 16 16 5 11 12 8 13 6 7 9 17 10 18 9 10 19 20 21 22 23 24 25 26 14 15 27 16 28 1.4353 1.4559 1.2427 1.3936 1.4706 1.47 1.3993 1.3009 1.4356 1.4355 1.4008 1.0934 1.3988 1.0929 1.4312 1.4274 1.0958 1.0944 1.1085 1.1081 1.1008 1.1077 1.1008 1.1092 1.4723 1.3726 1.0894 1.4808 1.0894 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 11 8 3 3 6 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 3 3 3 21 21 22 3 3 3 24 24 25 1 1 4 13 13 15 14 14 16 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 11 12 12 13 6 7 7 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 14 14 15 27 27 16 28 28 2 15 15 107.6735 120.1154 120.2073 119.6499 126.294 121.2083 121.2892 117.4886 121.1699 120.1875 118.6239 120.8481 120.3539 118.7929 125.6854 116.7526 117.4528 121.2145 118.7747 119.8641 121.7086 120.7076 117.5729 111.7577 111.6035 109.4392 108.0587 107.9414 107.8955 111.4809 109.4465 111.9446 107.8463 108.0734 107.8985 117.261 107.6656 134.9401 108.9747 123.7412 127.179 109.029 128.6681 122.2839 121.7359 106.6401 131.6208 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 16 16 13 13 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 13 13 8 8 3 3 7 7 3 3 6 6 5 5 17 17 5 5 18 18 4 4 10 10 4 4 9 9 1 1 4 4 13 13 27 27 14 14 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 13 13 16 16 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 8 8 13 13 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 14 2 15 6 7 6 7 21 22 23 21 22 23 24 25 26 24 25 26 9 10 1 14 9 17 9 17 10 18 10 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 27 15 27 16 28 16 28 1 2 1 -177.3065 -0.8774 -179.2845 1.292 176.9089 -1.6968 -1.1806 -179.7863 -59.9417 61.1919 -179.452 118.1585 -120.7079 -1.3518 -57.971 -177.1938 63.2264 123.9306 4.7078 -114.872 28.8032 -155.11 -172.5385 12.2708 178.8314 -2.7645 -2.5118 175.8923 179.4549 0.284 0.7992 -178.3717 1.1067 176.6971 -177.3218 -1.7314 2.3632 -178.8674 -178.4532 0.3162 178.0562 2.5133 1.994 -173.5489 179.8489 1.0425 -3.7325 177.4612 0.0898 -176.4183 175.6038 -0.9043 0.7276 -177.6935 177.083 -1.3381 -1.2612 179.3947 177.2806 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259303 0.000000 7.858146 9.926038 0.000000 2.282284 4.508613 5.658488 0.000000 6.452582 8.549723 1.422357 4.240728 0.000000 5.774982 7.740146 2.465455 3.750925 1.416267 0.000000 5.942779 8.126491 2.467316 3.691690 1.417908 2.435852 0.000000 3.647067 5.805900 4.238200 1.422580 2.821417 2.425107 2.425127 0.000000 4.405150 6.364730 3.735464 2.495316 2.439395 1.390456 2.803801 1.407101 0.000000 4.626853 6.834092 3.735780 2.408491 2.439576 2.804846 1.388002 1.410729 2.436255 0.000000 8.740050 10.895117 1.488959 6.477059 2.478920 3.773774 2.868910 5.113012 4.911190 4.252915 0.000000 8.626796 10.609506 1.489013 6.511515 2.478575 2.871298 3.772718 5.113446 4.257852 4.908950 2.463269 0.000000 1.424882 3.426701 6.512659 1.278464 5.126458 4.403790 4.751067 2.393981 3.046716 3.535225 7.476231 7.260282 0.000000 2.350538 3.482013 6.789810 2.594324 5.519701 4.584537 5.436838 3.207430 3.328575 4.436546 7.940430 7.381983 1.499496 0.000000 2.354326 2.481735 8.127110 3.581549 6.855348 5.902463 6.723539 4.449245 4.630072 5.646348 9.272576 8.694447 2.313043 1.338082 0.000000 1.429000 1.191972 8.767058 3.485294 7.403885 6.576503 7.041833 4.705124 5.211177 5.792613 9.771954 9.441529 2.311184 2.308865 1.499147 0.000000 6.488061 8.312375 2.707999 4.630741 2.178948 1.088388 3.429286 3.404809 2.140733 3.893138 4.133875 2.529279 5.120090 5.068173 6.332935 7.148790 0.000000 6.753502 8.945622 2.709681 4.546372 2.180648 3.429450 1.088977 3.405788 3.892700 2.138514 2.524641 4.131624 5.646614 6.394868 7.652824 7.899267 4.341543 0.000000 4.183936 5.909758 4.609249 2.756629 3.422596 2.147771 3.892660 2.170305 1.089167 3.425814 5.873803 4.883277 2.899904 2.872293 4.071641 4.772261 2.454301 4.981562 0.000000 4.571256 6.757693 4.621401 2.601522 3.432406 3.897290 2.158289 2.167585 3.423105 1.092606 4.892791 5.881393 3.740492 4.833509 5.907966 5.823550 4.985488 2.468309 4.325106 0.000000 8.853351 11.062168 2.179653 6.571492 2.855629 4.079698 3.098802 5.269752 5.132823 4.388119 1.101443 2.876196 7.663520 8.279688 9.600109 9.974522 4.466826 2.723859 6.082304 4.958976 0.000000 8.539799 10.693010 2.131128 6.311329 2.739268 4.140117 2.628005 5.023349 5.088634 3.956468 1.104685 3.403679 7.327385 7.853693 9.160097 9.595721 4.697812 1.953998 6.125096 4.410231 1.791338 0.000000 9.759615 11.882404 2.127681 7.512858 3.398640 4.581192 3.923479 6.128401 5.815838 5.311337 1.102674 2.621842 8.463781 8.826608 10.161223 10.742469 4.749214 3.546235 6.723430 5.950802 1.788645 1.771033 0.000000 8.344472 10.194236 2.131159 6.375243 2.740965 2.629952 4.144426 5.027554 3.961370 5.093901 3.402960 1.104361 6.950106 6.863480 8.137300 9.016480 1.955410 4.701058 4.399203 6.137977 3.907755 4.206856 3.575822 0.000000 9.666392 11.640613 2.127819 7.541331 3.398737 3.924914 4.581398 6.129482 5.315178 5.815182 2.619607 1.102742 8.288048 8.364766 9.675329 10.465100 3.549395 4.747875 5.940326 6.733663 3.123824 3.576659 2.294613 1.770967 0.000000 8.719338 10.730278 2.179423 6.607483 2.853097 3.105390 4.071008 5.266889 4.397921 5.120927 2.877984 1.101469 7.414196 7.650879 8.944447 9.593087 2.736869 4.456346 4.955297 6.079353 2.867915 3.908637 3.130552 1.791469 1.788276 0.000000 3.369728 4.527039 6.123758 3.010660 4.965627 3.963230 5.099942 3.133103 2.897537 4.331899 7.368361 6.631166 2.257670 1.080001 2.190965 3.371486 4.323929 6.085556 2.433257 4.918052 7.802986 7.341169 8.177388 6.024732 7.568936 6.987357 0.000000 3.369662 2.882109 8.841625 4.632291 7.638493 6.623688 7.608826 5.401454 5.430806 6.603879 10.051676 9.326658 3.376366 2.197239 1.078783 2.250380 6.934479 8.546833 4.783029 6.905679 10.439397 9.960678 10.887765 8.675619 10.271394 9.620515 2.727083 0.000000 2.1005994 0.1935871 0.1815748 -10.00816 -9.95570 -9.95012 -9.94551 -9.94353 -9.93757 -9.93674 -9.91738 -9.91291 -9.91180 -9.91059 -1.03495 -0.97513 -0.87786 -0.87003 -0.78193 -0.76528 -0.69802 -0.69515 -0.66451 -0.63517 -0.60267 -0.56520 -0.56414 -0.53161 -0.52301 -0.49716 -0.46928 -0.44802 -0.44228 -0.42790 -0.42647 -0.41499 -0.40584 -0.39710 -0.39273 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80572 -18.76959 -14.03783 -14.01514 -10.03136 -10.00816 -9.95570 -9.95012 -9.94551 -9.94353 -9.93757 -9.93674 -9.91738 -9.91291 -9.91180 -9.91059 -1.03495 -0.97513 -0.87786 -0.87003 -0.78193 -0.76528 -0.69802 -0.69515 -0.66451 -0.63517 -0.60267 -0.56520 -0.56414 -0.53161 -0.52301 -0.49716 -0.46928 -0.44802 -0.44228 -0.42790 -0.42647 -0.41499 -0.40584 -0.39710 -0.39273 -0.37954 -0.37198 -0.37087 -0.35901 -0.35473 -0.34954 -0.33808 -0.32704 -0.31138 -0.28823 -0.28097 -0.24661 -0.24251 -0.24029 -0.22381 -0.17618 -0.12281 -0.04712 -0.03546 0.00438 0.02721 0.05923 0.06590 0.08239 0.08338 0.08689 0.10544 0.11362 0.11902 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13247 0.85913 0.96551 0.88331 0.99397 1.23372 1.18011 0.14788 0.45088 0.36626 1.13247 0.85918 0.98150 0.81605 1.11033 1.03411 1.26197 0.19996 0.34555 0.39318 1.15931 0.83094 0.82486 0.76706 0.92239 1.14650 0.96005 0.08124 0.36101 0.11488 1.15963 0.83040 0.87841 0.73391 0.94331 0.87504 1.14168 -0.13171 0.27518 0.25830 1.17441 0.81405 0.76851 0.31917 0.83880 0.81026 0.92268 -0.08465 0.12306 -0.16457 1.17429 0.81406 0.74723 0.52599 0.91691 0.82195 0.90971 0.05190 0.23767 0.15442 1.17430 0.81407 0.74854 0.51812 0.93008 0.81486 0.90273 0.08628 0.25015 0.09404 1.17432 0.81410 0.76001 0.37251 0.83760 0.84393 0.92043 -0.06233 0.15894 -0.06605 1.17434 0.81400 0.75045 0.54219 0.93207 0.80958 0.89429 0.10936 0.23364 0.13040 1.17437 0.81398 0.75328 0.56229 0.91778 0.78519 0.91880 0.07067 0.21899 0.18496 1.17426 0.81434 0.73381 0.70555 0.87894 0.94905 0.85680 0.17118 0.21658 0.14378 1.17426 0.81434 0.73395 0.70520 0.92430 0.90434 0.85595 0.20096 0.19124 0.13948 1.17442 0.81416 0.77826 0.37894 0.82269 0.82723 0.87866 -0.09131 0.19394 0.18091 1.17441 0.81408 0.76681 0.49422 0.96214 0.77573 0.87791 0.04134 0.21306 0.11511 1.17438 0.81410 0.76066 0.52943 0.93292 0.78481 0.90521 0.01461 0.21881 0.17287 1.17455 0.81397 0.80336 0.25283 0.85853 0.77506 0.85190 0.06344 0.15512 0.14223 0.51915 0.25333 0.51880 0.25165 0.51844 0.23183 0.51298 0.22405 0.51250 0.25722 0.51387 0.25106 0.51263 0.25838 0.51444 0.25237 0.51252 0.25788 0.51248 0.25720 0.51365 0.20757 0.51164 0.21149 -8.1522 1.3154 -3.9978 9.1745 -97.8874 -95.2399 -87.3105 5.7786 -13.7056 4.2128 -4.4081 -1.7607 6.1688 5.7786 -13.7056 4.2128 -275.0479 -50.3440 -20.6070 20.6919 10.4691 -53.7785 1.4441 -5.6974 -1.7331 -11.3996 -7049.4271 -234.1435 -630.0275 187.5821 -154.6630 118.7729 -30.5853 16.9056 -22.6686 -1135.4720 -1129.3620 -144.7115 17.7571 2.4289 48.8150 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359550 0.000000 7.933287 10.074783 0.000000 2.337306 4.650458 5.675029 0.000000 6.544172 8.708290 1.393605 4.281757 0.000000 5.821709 7.825581 2.465031 3.780166 1.435603 0.000000 6.039579 8.321135 2.465925 3.708023 1.435504 2.454395 0.000000 3.676756 5.914668 4.279226 1.399266 2.885662 2.467505 2.468459 0.000000 4.434599 6.434309 3.744890 2.518455 2.470827 1.400823 2.824737 1.431185 0.000000 4.717042 7.030538 3.741034 2.407019 2.465088 2.816393 1.398823 1.427447 2.443267 0.000000 8.840212 11.069274 1.470553 6.516955 2.482171 3.809509 2.877579 5.176812 4.952609 4.276161 0.000000 8.686080 10.683651 1.470021 6.559861 2.482851 2.877505 3.810888 5.176328 4.277902 4.947633 2.542108 0.000000 1.435329 3.515227 6.581787 1.300888 5.204883 4.435932 4.835729 2.409401 3.056066 3.613206 7.555381 7.292909 0.000000 2.347455 3.541319 6.840016 2.562412 5.553872 4.549449 5.498294 3.178779 3.257095 4.492858 7.969057 7.311965 1.472336 0.000000 2.355240 2.486316 8.209995 3.601106 6.924484 5.895567 6.828929 4.462370 4.596091 5.749434 9.339572 8.644557 2.316478 1.372613 0.000000 1.455903 1.242741 8.854669 3.547248 7.496210 6.602280 7.162759 4.742642 5.217254 5.912930 9.872183 9.453030 2.334236 2.324278 1.480802 0.000000 6.518214 8.358762 2.719222 4.663061 2.198911 1.093442 3.453683 3.446133 2.150694 3.908403 4.182115 2.527857 5.139076 5.014452 6.295660 7.144574 0.000000 6.859491 9.166899 2.722879 4.557166 2.200169 3.455025 1.092907 3.446106 3.917417 2.150306 2.530150 4.187112 5.741177 6.481645 7.787939 8.043461 4.375009 0.000000 4.195285 5.932396 4.617019 2.799632 3.452968 2.154251 3.918468 2.193354 1.095770 3.441273 5.918408 4.893393 2.889226 2.751645 3.983924 4.737799 2.452284 5.010923 0.000000 4.667220 6.986431 4.634194 2.579149 3.461162 3.910395 2.172103 2.163709 3.426926 1.094431 4.921187 5.930942 3.821815 4.912081 6.040015 5.969978 5.001813 2.484158 4.336589 0.000000 8.821583 11.119158 2.144718 6.487346 2.815992 4.160786 2.872273 5.218792 5.167234 4.192348 1.108504 3.276983 7.626639 8.221333 9.577297 9.960637 4.641230 2.341281 6.158308 4.701332 0.000000 8.792016 11.005675 2.142523 6.495292 2.821813 4.192284 2.864412 5.221199 5.188266 4.197014 1.108122 3.290575 7.529376 7.947377 9.299479 9.819456 4.702550 2.314895 6.206627 4.706241 1.793956 0.000000 9.866083 12.065744 2.109914 7.555047 3.386043 4.574321 3.962101 6.192325 5.828441 5.359559 1.100790 2.575425 8.553878 8.881699 10.253793 10.856153 4.730754 3.617878 6.724847 6.021956 1.786697 1.785868 0.000000 8.518430 10.380106 2.140211 6.520429 2.799314 2.839138 4.163794 5.183320 4.157771 5.152582 3.307965 1.107691 7.092761 6.903106 8.197602 9.142665 2.316552 4.673600 4.645848 6.176781 4.172923 3.799504 3.382859 0.000000 9.748295 11.765322 2.109558 7.585246 3.386010 3.961501 4.575156 6.190996 5.360752 5.823758 2.576936 1.100810 8.356213 8.383511 9.718192 10.532471 3.615766 4.735631 5.993786 6.741995 3.359834 3.338145 2.134900 1.784977 0.000000 8.639430 10.599915 2.147123 6.591975 2.842298 2.899996 4.194444 5.257914 4.235318 5.194117 3.258942 1.109245 7.288276 7.320859 8.617806 9.393887 2.338179 4.682320 4.701976 6.206911 3.717808 4.155482 3.310488 1.794374 1.786828 0.000000 3.388156 4.575731 6.201909 2.996435 5.014267 3.935593 5.182428 3.130825 2.830782 4.409342 7.401921 6.541840 2.266395 1.089442 2.208685 3.385159 4.276069 6.196232 2.304648 5.017162 7.777958 7.391342 8.245161 6.026110 7.595839 6.601529 0.000000 3.392437 2.888273 8.900683 4.647021 7.677407 6.577884 7.698476 5.400200 5.364407 6.697544 10.083821 9.210682 3.382236 2.222446 1.089355 2.258906 6.849573 8.673345 4.657164 7.039773 10.399839 10.038729 10.949638 8.660737 10.270036 9.187049 2.711739 0.000000 2.0607452 0.1906853 0.1774713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 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 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= 7260 NPrTT= 37500 LenC2= 6285 LenP2D= 20992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.162737484844 -723.250165103318 -0.087427618473 -723.329310119028 -0.079145015711 -722.828509685551 0.500800433477 -723.402073744195 -0.573564058644 -723.432285569017 -0.030211824821 -723.444225683096 -0.011940114079 -723.444863770513 -0.000638087417 -723.444885395288 -0.000021624774 -723.444894053445 -0.000008658157 -723.444896149005 -0.000002095560 -723.444938529980 -0.000042380975 -723.444938683444 -0.000000153464 -723.444938633593 0.000000049851 -723.444938719891 -0.000000086297 -723.444938721753 -0.000000001862 -723.444938721887 -0.000000000133 -723.444938721906 -0.000000000019 -723.444938721917 -0.000000000011 -723.444938722 19 7.205771075920e+02 -3.659052127483e+03 1.228673951178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20730881e+00 5.17527384e-01 -1.57287070e+00 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 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 -0.007258119 -0.000969269 0.003228811 0.081458303 -0.007781491 0.008403136 -0.010223466 -0.020106089 0.007250290 -0.026901469 0.007362566 0.004919295 -0.013726842 0.012482312 -0.007568842 -0.003679860 -0.002702538 -0.005836190 -0.005547535 0.003331236 0.004985196 0.022824015 -0.003749665 0.009558492 0.002865527 -0.000462392 -0.005705884 0.001261367 -0.001768567 0.006314482 0.003162889 0.013803161 -0.004292978 0.003280308 0.013179945 -0.006375561 0.017637833 -0.001316236 -0.010847415 -0.032899546 -0.004673205 0.016864154 0.029837067 -0.003570242 0.004178059 -0.062474945 0.008537257 -0.015025113 0.000328342 -0.001727442 -0.001875775 -0.000072607 0.000609359 0.001818566 0.002543632 -0.003099877 -0.002262456 0.001807960 -0.000903400 0.000135305 0.000925139 -0.005886966 0.002391708 -0.002476097 -0.001091220 -0.000610057 0.000363154 -0.000549585 -0.001655125 -0.002659318 -0.000550181 0.000456969 -0.000029777 0.000861021 0.001472552 0.000870559 -0.005698184 0.002975576 -0.003462863 0.003279612 -0.005888290 0.002246348 0.003160080 -0.007008907 0.081458303 0.014258012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.460489994089 -723.460737345796 -0.000247351707 -723.460724655619 0.000012690177 -723.460739680336 -0.000015024718 -723.460662822884 0.000076857452 -723.460654588135 0.000008234749 -723.460663294565 -0.000008706430 -723.460663542466 -0.000000247901 -723.460663586556 -0.000000044090 -723.460663598106 -0.000000011550 -723.460663598283 -0.000000000177 -723.460663598301 -0.000000000018 -723.460663598302 -0.000000000001 -723.460663598301 0.000000000001 -723.460663598 14 7.200190174465e+02 -3.643601957544e+03 1.221309860578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805287 -18.762459 -14.048945 -14.013585 -10.025503 -10.003881 -9.966166 -9.950110 -9.949230 -9.948352 -9.943554 -9.936862 -9.921905 -9.918904 -9.915582 -9.915206 -1.009166 -0.947992 -0.890887 -0.864599 -0.776806 -0.752378 -0.699478 -0.697173 -0.676715 -0.640875 -0.603770 -0.564563 -0.558854 -0.529367 -0.515716 -0.497406 -0.478608 -0.456202 -0.435851 -0.429896 -0.417103 -0.413337 -0.402749 -0.394645 -0.391887 -0.384983 -0.380855 -0.368446 -0.360476 -0.358286 -0.355688 -0.331105 -0.322394 -0.313280 -0.289124 -0.269670 -0.241604 -0.238363 -0.233685 -0.220399 -0.175693 -0.124729 -0.049707 -0.036004 0.005143 0.029277 0.050576 0.063238 0.074184 0.077446 0.082327 0.096428 0.109110 0.119168 0.122212 0.124173 0.127255 0.131175 0.141372 0.148996 0.151244 0.165106 0.168015 0.186488 0.189724 0.190395 0.197109 0.217758 0.220148 0.238611 0.254516 0.264450 0.280005 0.292491 0.294504 0.300658 0.306896 0.309480 0.311698 0.320668 0.329462 0.330865 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2.633682 2.379679 2.482121 2.486777 2.786305 2.764761 2.735311 2.738940 2.926896 2.747357 2.766335 2.867958 2.751392 2.869260 2.825402 2.784239 2.696628 3.001901 2.592131 2.989657 2.662250 2.670532 2.688423 2.707885 2.563491 2.866935 2.992382 2.626660 2.795519 2.761201 2.786259 3.772251 3.349771 4.071372 5.116534 5.402086 57.411364 57.408147 57.408370 57.387776 57.390389 57.395562 57.407707 57.411154 57.388810 57.390205 57.400077 57.382046 80.069992 80.066287 105.847250 105.841826 7.200190174465D+02 PT1914.100S Sat Feb 3 15:10:25 2018 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 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 -0.213235 -0.134281 -0.168237 0.035848 0.478273 -0.354114 -0.333184 0.246540 -0.390306 -0.400305 -0.644303 -0.644039 0.042094 -0.234805 -0.307798 0.109000 0.227526 0.229545 0.249733 0.262963 0.230288 0.235066 0.228993 0.233186 0.229595 0.230318 0.278779 0.276864 0.00000 -10.00388 -9.96617 -9.95011 -9.94923 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80529 -18.76246 -14.04894 -14.01359 -10.02550 -10.00388 -9.96617 -9.95011 -9.94923 -9.94835 -9.94355 -9.93686 -9.92190 -9.91890 -9.91558 -9.91521 -1.00917 -0.94799 -0.89089 -0.86460 -0.77681 -0.75238 -0.69948 -0.69717 -0.67671 -0.64088 -0.60377 -0.56456 -0.55885 -0.52937 -0.51572 -0.49741 -0.47861 -0.45620 -0.43585 -0.42990 -0.41710 -0.41334 -0.40275 -0.39464 -0.39189 -0.38498 -0.38085 -0.36845 -0.36048 -0.35829 -0.35569 -0.33111 -0.32239 -0.31328 -0.28912 -0.26967 -0.24160 -0.23836 -0.23369 -0.22040 -0.17569 -0.12473 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85912 0.96612 0.89283 0.98162 1.23700 1.17020 0.16248 0.45836 0.36337 1.13256 0.85910 0.98389 0.84422 1.05888 1.02029 1.28596 0.21260 0.36105 0.42275 1.15909 0.83120 0.80962 0.70510 0.94894 1.17665 0.96487 0.08273 0.38488 0.08542 1.15959 0.83045 0.87544 0.72349 0.94034 0.85548 1.16953 -0.14350 0.27990 0.26717 1.17442 0.81410 0.76748 0.32306 0.83378 0.80711 0.92377 -0.08471 0.14343 -0.11570 1.17432 0.81408 0.74622 0.54251 0.91215 0.81712 0.90467 0.02846 0.25143 0.15797 1.17432 0.81412 0.74704 0.52889 0.92819 0.81580 0.89204 0.06854 0.26072 0.09598 1.17433 0.81414 0.75933 0.37735 0.84249 0.84203 0.91096 -0.05222 0.17743 -0.04774 1.17438 0.81399 0.75163 0.55304 0.92810 0.79928 0.88551 0.08654 0.22819 0.11759 1.17442 0.81397 0.75493 0.57416 0.91703 0.76576 0.91919 0.05402 0.22064 0.18056 1.17425 0.81439 0.73368 0.70803 0.87428 0.93727 0.87573 0.17283 0.20066 0.15333 1.17425 0.81439 0.73366 0.70785 0.93266 0.94175 0.81303 0.21503 0.20428 0.10908 1.17440 0.81422 0.77507 0.37234 0.81422 0.83201 0.88128 -0.08386 0.18938 0.17360 1.17442 0.81411 0.76552 0.50073 0.95115 0.76992 0.88649 0.05217 0.23246 0.09788 1.17440 0.81414 0.75942 0.53673 0.91671 0.77834 0.91355 0.01748 0.23035 0.16985 1.17463 0.81401 0.80209 0.26617 0.84918 0.76149 0.83567 0.05115 0.16698 0.14366 0.51731 0.24189 0.51732 0.23862 0.51589 0.24045 0.51208 0.22663 0.51000 0.24846 0.51033 0.24911 0.51295 0.26565 0.51063 0.24850 0.51290 0.26406 0.51006 0.25177 0.51028 0.21861 0.50765 0.22123 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 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 -0.223611 -0.181317 -0.148485 0.042105 0.413261 -0.348937 -0.325629 0.201897 -0.338252 -0.374683 -0.644458 -0.645999 0.057340 -0.244853 -0.310975 0.134961 0.240803 0.244068 0.243658 0.261293 0.241546 0.240559 0.221400 0.240866 0.223039 0.238171 0.271104 0.271127 0.00000 -4.21414558e+00 5.65178144e-01 -1.65840664e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7113 1.4365 -4.2152 11.6002 -98.5882 -94.8504 -87.3067 1.7550 -11.3850 3.1207 -5.0064 -1.2686 6.2751 1.7550 -11.3850 3.1207 -356.7988 -46.7255 -24.8453 15.1625 19.3788 -54.7997 -4.1737 -6.7222 -4.6014 -10.7973 -7240.1965 -203.9556 -668.2258 116.1683 -68.6495 98.5275 -39.7826 33.2275 -34.7093 -1148.5574 -1144.6011 -148.7402 9.2843 23.8751 42.6461 0 -723.4606636 4.925E-9 9.023E-5 -3.7221523,-0.9432048,4.6653571,1.3048144,-8.4644604,2.3201827 C01 [X(C12H12N2O2)] -4.2141456 0.5651781 -1.6584066 @ 0.000277413 0.000116695 -0.000118001 0.000108395 -0.000073042 0.000111518 -0.000096042 -0.000139232 0.000084026 -0.000031775 0.000040072 0.000200774 0.000104268 0.000112356 -0.000030594 0.000068899 -0.000036419 0.000037952 0.000060431 -0.000021504 -0.000026764 -0.000004739 0.000075072 0.000058370 -0.000012213 -0.000038743 -0.000075512 0.000024576 -0.000004987 -0.000006261 -0.000072015 -0.000083719 0.000010203 -0.000108925 -0.000042529 -0.000014881 0.000024291 -0.000343438 -0.000239004 -0.000015449 0.000202068 -0.000048120 0.000041005 -0.000059667 -0.000035260 -0.000350256 0.000072914 0.000105367 0.000018003 -0.000017586 0.000022031 0.000007853 0.000004643 0.000005342 0.000026651 0.000028120 0.000019699 -0.000041260 0.000032441 0.000007742 -0.000002754 0.000028140 -0.000078970 0.000011471 0.000064831 0.000004898 -0.000002621 0.000005376 -0.000038343 0.000023462 0.000027168 -0.000024450 -0.000014981 0.000031627 0.000005760 -0.000014355 0.000045479 0.000027064 -0.000023327 -0.000015230 0.000019191 -0.000006006 -0.000010905 0.000016222 204.1405999999999 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249402 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9842.inp" -scrdir="/scratch/" chk=000249402-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 000249402 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 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 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 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 (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| 0.000398 0.000101 0.026353 0.009947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.843283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.8123881975 184 432 184 57 57 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359550 0.000000 7.933287 10.074784 0.000000 2.337306 4.650459 5.675029 0.000000 6.544171 8.708290 1.393605 4.281757 0.000000 5.821709 7.825581 2.465031 3.780167 1.435603 0.000000 6.039579 8.321135 2.465924 3.708023 1.435504 2.454395 0.000000 3.676756 5.914669 4.279226 1.399266 2.885662 2.467506 2.468459 0.000000 4.434599 6.434310 3.744890 2.518455 2.470827 1.400823 2.824738 1.431185 0.000000 4.717042 7.030538 3.741035 2.407019 2.465088 2.816394 1.398824 1.427447 2.443268 0.000000 8.840212 11.069274 1.470552 6.516955 2.482171 3.809510 2.877579 5.176812 4.952609 4.276160 0.000000 8.686080 10.683652 1.470021 6.559861 2.482851 2.877504 3.810888 5.176327 4.277902 4.947633 2.542108 0.000000 1.435329 3.515228 6.581787 1.300888 5.204883 4.435932 4.835730 2.409401 3.056066 3.613206 7.555381 7.292909 0.000000 2.347455 3.541319 6.840017 2.562413 5.553872 4.549449 5.498295 3.178780 3.257096 4.492859 7.969058 7.311965 1.472337 0.000000 2.355240 2.486317 8.209996 3.601106 6.924483 5.895567 6.828929 4.462370 4.596090 5.749435 9.339572 8.644556 2.316478 1.372612 0.000000 1.455903 1.242742 8.854670 3.547248 7.496209 6.602280 7.162759 4.742642 5.217254 5.912930 9.872183 9.453029 2.334236 2.324277 1.480803 0.000000 6.518214 8.358763 2.719223 4.663062 2.198911 1.093442 3.453683 3.446133 2.150694 3.908403 4.182115 2.527856 5.139077 5.014452 6.295660 7.144574 0.000000 6.859491 9.166899 2.722879 4.557166 2.200170 3.455025 1.092907 3.446106 3.917417 2.150306 2.530150 4.187112 5.741177 6.481646 7.787938 8.043460 4.375009 0.000000 4.195285 5.932396 4.617020 2.799631 3.452968 2.154251 3.918469 2.193354 1.095770 3.441273 5.918409 4.893393 2.889226 2.751645 3.983923 4.737798 2.452285 5.010923 0.000000 4.667220 6.986432 4.634194 2.579149 3.461162 3.910396 2.172103 2.163709 3.426927 1.094431 4.921187 5.930942 3.821815 4.912082 6.040015 5.969978 5.001813 2.484158 4.336589 0.000000 8.821583 11.119158 2.144717 6.487346 2.815993 4.160786 2.872273 5.218792 5.167235 4.192348 1.108504 3.276983 7.626640 8.221334 9.577297 9.960637 4.641230 2.341282 6.158309 4.701332 0.000000 8.792016 11.005676 2.142523 6.495292 2.821814 4.192284 2.864412 5.221200 5.188267 4.197014 1.108123 3.290575 7.529376 7.947378 9.299480 9.819457 4.702550 2.314896 6.206628 4.706241 1.793956 0.000000 9.866082 12.065744 2.109913 7.555046 3.386043 4.574320 3.962100 6.192324 5.828440 5.359558 1.100789 2.575425 8.553877 8.881699 10.253792 10.856152 4.730753 3.617878 6.724847 6.021955 1.786697 1.785868 0.000000 8.518430 10.380106 2.140211 6.520429 2.799314 2.839137 4.163794 5.183321 4.157771 5.152583 3.307965 1.107691 7.092761 6.903107 8.197602 9.142666 2.316552 4.673601 4.645848 6.176782 4.172922 3.799504 3.382858 0.000000 9.748295 11.765322 2.109558 7.585246 3.386010 3.961501 4.575156 6.190996 5.360752 5.823758 2.576936 1.100810 8.356213 8.383511 9.718192 10.532471 3.615766 4.735631 5.993785 6.741996 3.359834 3.338146 2.134900 1.784976 0.000000 8.639430 10.599916 2.147123 6.591975 2.842298 2.899996 4.194443 5.257914 4.235318 5.194117 3.258942 1.109245 7.288276 7.320860 8.617806 9.393887 2.338179 4.682320 4.701976 6.206911 3.717808 4.155482 3.310487 1.794373 1.786827 0.000000 3.388155 4.575731 6.201910 2.996435 5.014267 3.935593 5.182428 3.130825 2.830782 4.409343 7.401922 6.541840 2.266394 1.089442 2.208685 3.385159 4.276069 6.196232 2.304648 5.017163 7.777959 7.391343 8.245161 6.026110 7.595839 6.601530 0.000000 3.392437 2.888273 8.900684 4.647021 7.677407 6.577884 7.698477 5.400200 5.364408 6.697545 10.083821 9.210682 3.382236 2.222445 1.089355 2.258906 6.849573 8.673345 4.657164 7.039774 10.399839 10.038730 10.949638 8.660737 10.270036 9.187050 2.711739 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:11,12,9,10,6,7,14,15,8,5,13,16,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:28OO1NN2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s5;s4;s6s8;s7s8;s3;s3;s1s4;s13;s14;s1s2s15;s6;s7;s9;s10;s11;s11;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0607450 0.1906853 0.1774713 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= 7260 NPrTT= 37500 LenC2= 6285 LenP2D= 20992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.21D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.189612731417 -723.266317692060 -0.076704960643 -723.307798727829 -0.041481035770 -722.876966307556 0.430832420273 -723.426704964574 -0.549738657018 -723.440892598766 -0.014187634191 -723.459488990301 -0.018596391536 -723.460541928565 -0.001052938264 -723.460600154086 -0.000058225521 -723.460624894163 -0.000024740077 -723.460628158198 -0.000003264034 -723.460674340154 -0.000046181956 -723.460674489290 -0.000000149136 -723.460674343398 0.000000145892 -723.460674565953 -0.000000222554 -723.460674594759 -0.000000028806 -723.460674595280 -0.000000000521 -723.460674595435 -0.000000000154 -723.460674595445 -0.000000000011 -723.460674595440 0.000000000005 -723.460674595 20 7.200189679442e+02 -3.643601790622e+03 1.221309759885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022836. 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= 17020 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= 8.32D-15 1.15D-09 XBig12= 5.19D+03 6.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.09D+03 5.41D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.52D+00 2.76D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 3.78D-03 7.05D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 6.60D-07 7.49D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 8.09D-11 9.61D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 7.01D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.393 16.364 133.193 4.922 0.382 75.168 1358.495 80.094 274.487 24.988 3.475 120.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1346.800S Sat Feb 3 15:16:14 2018 -18.80529 -18.76246 -14.04895 -14.01359 -10.02551 -10.00389 -9.96616 -9.95011 -9.94923 -9.94835 -9.94357 -9.93687 -9.92190 -9.91890 -9.91558 -9.91521 -1.00917 -0.94799 -0.89089 -0.86460 -0.77680 -0.75239 -0.69948 -0.69717 -0.67671 -0.64088 -0.60377 -0.56456 -0.55886 -0.52937 -0.51572 -0.49740 -0.47861 -0.45620 -0.43585 -0.42990 -0.41710 -0.41334 -0.40275 -0.39465 -0.39188 -0.38498 -0.38085 -0.36845 -0.36047 -0.35828 -0.35569 -0.33110 -0.32240 -0.31328 -0.28912 -0.26968 -0.24160 -0.23836 -0.23369 -0.22040 -0.17569 -0.12473 -0.04970 -0.03600 0.00514 0.02928 0.05059 0.06324 0.07418 0.07745 0.08233 0.09642 0.10912 0.11915 0.12221 0.12419 0.12726 0.13118 0.14138 0.14899 0.15124 0.16511 0.16802 0.18649 0.18971 0.19040 0.19712 0.21776 0.22015 0.23861 0.25452 0.26443 0.28002 0.29248 0.29451 0.30068 0.30693 0.30950 0.31171 0.32069 0.32946 0.33084 0.33381 0.34021 0.34281 0.34442 0.35739 0.36894 0.37177 0.37838 0.38780 0.39161 0.39693 0.41033 0.41831 0.42652 0.43147 0.43640 0.44325 0.45958 0.47470 0.48278 0.49588 0.51151 0.51774 0.56525 0.58048 0.60400 0.61030 0.61281 0.62669 0.65030 0.66692 0.67702 0.68896 0.72831 0.73709 0.74464 0.74596 0.78386 0.79835 0.81901 0.82149 0.83527 0.89062 0.90553 0.91569 0.93157 0.94603 0.96770 0.97513 0.98913 1.01538 1.02626 1.03888 1.05610 1.07805 1.08555 1.10907 1.12969 1.14236 1.17082 1.20132 1.28448 1.29185 1.33608 1.35365 1.43482 1.47583 1.55740 1.65624 1.71717 22.26673 22.35453 22.44209 22.50138 22.50719 22.54964 22.56043 22.56207 22.61504 22.67912 22.71499 22.76732 31.52186 31.55938 41.51140 41.53904 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 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 -0.223585 -0.181328 -0.148682 0.042145 0.413476 -0.348965 -0.325678 0.201746 -0.338139 -0.374630 -0.644462 -0.645818 0.057251 -0.244819 -0.310915 0.134992 0.240788 0.244068 0.243629 0.261253 0.241544 0.240551 0.221401 0.240832 0.222998 0.238143 0.271080 0.271122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.223585 -0.181328 -0.148682 0.042145 0.413476 -0.108177 -0.081611 0.201746 -0.094510 -0.113377 0.059035 0.056155 0.057251 0.026261 -0.039793 0.134992 0.00000 -4.19406438e+00 1.66920114e+00 6.72084901e-01 4.50393171e+02 1.63642645e+01 1.33193345e+02 4.92245418e+00 3.82441144e-01 7.51676044e+01 -3.9239 -2.6314 -0.0008 -0.0007 -0.0006 6.2908 35.9482 46.0734 65.5264 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 35.9146 46.0670 65.5137 88.8546 110.5945 129.8610 172.7256 196.6852 215.2814 230.6319 266.6883 294.6925 329.8411 397.3699 412.0050 427.9925 470.3068 483.6162 530.5561 549.7648 597.2689 616.6867 659.6640 677.7864 699.2082 717.6144 731.5013 776.4537 796.7316 807.5789 825.2047 841.5391 879.2303 926.0194 938.7791 945.0078 961.6371 988.9074 1042.5727 1056.1698 1062.4562 1104.3153 1111.3363 1128.2970 1165.3280 1176.2538 1196.9026 1250.9336 1256.0113 1309.8671 1317.0564 1364.0549 1368.4329 1431.5273 1454.4913 1457.7326 1465.6169 1477.9995 1491.3882 1499.8579 1519.2652 1531.8304 1543.3458 1592.0252 1639.8999 1691.9218 2947.9611 2955.0069 3018.2102 3020.8436 3102.4361 3112.4427 3136.5193 3155.3494 3166.2475 3177.9903 3207.2088 3233.1880 4.7164 6.0661 3.0878 3.1457 2.7391 1.8000 3.6539 1.2083 3.2392 7.2687 3.4430 4.3515 4.6875 4.0465 5.9342 3.2528 4.0038 4.1924 2.3478 4.5118 3.7281 6.6612 7.6527 5.8438 5.8002 6.4149 3.9393 6.9905 1.3395 1.5504 1.8312 7.3407 7.4998 1.3433 2.4331 1.4875 1.3449 2.8397 2.4430 1.5052 1.5149 1.2370 1.3285 1.4459 1.6838 2.4578 1.4588 2.5808 2.8755 1.4852 1.9454 4.0288 3.2434 1.2126 3.0355 1.2173 1.0404 1.0467 1.1316 1.3549 1.9733 6.1184 5.3967 8.5333 7.5271 11.9533 1.0374 1.0395 1.0988 1.1026 1.0967 1.0947 1.0880 1.0878 1.0942 1.0962 1.0895 1.1076 0.0036 0.0076 0.0078 0.0146 0.0197 0.0179 0.0642 0.0275 0.0885 0.2278 0.1443 0.2226 0.3005 0.3765 0.5935 0.3511 0.5218 0.5777 0.3894 0.8034 0.7836 1.4926 1.9620 1.5817 1.6707 1.9464 1.2419 2.4831 0.5010 0.5957 0.7347 3.0629 3.4159 0.6787 1.2634 0.7827 0.7328 1.6362 1.5646 0.9893 1.0075 0.8888 0.9667 1.0845 1.3472 2.0035 1.2313 2.3794 2.6727 1.5014 1.9882 4.4166 3.5784 1.4641 3.7835 1.5241 1.3167 1.3471 1.4829 1.7958 2.6835 8.4588 7.5736 12.7429 11.9264 20.1604 5.3117 5.3481 5.8973 5.9280 6.2191 6.2479 6.3063 6.3811 6.4631 6.5231 6.6028 6.8216 1.8882 2.4719 1.4351 1.6246 7.2949 0.3047 0.8451 0.9768 0.4645 0.3210 4.1773 6.0215 4.6831 1.0490 6.7347 11.8779 0.9822 5.4610 19.8215 23.8566 7.8365 2.4909 8.2361 18.2936 0.7295 7.9971 12.0562 61.0736 40.1208 48.0369 72.9401 70.0401 1.7220 1.7263 21.3238 13.2302 1.0817 1.2377 34.8620 24.8966 26.8713 0.9189 2.9656 11.7250 0.9563 414.0603 8.5532 5.3567 27.8600 3.3740 4.1154 4.6417 283.1743 7.5838 1.7122 40.5700 0.3553 24.7680 3.1138 47.8408 105.4310 90.0437 320.0954 391.6762 305.3360 763.6025 86.4107 179.6061 2.4102 72.9713 3.8033 44.3033 3.9891 4.1735 15.8142 16.4167 0.3877 0.8157 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 -0.01 -0.04 0.06 0.03 -0.13 -0.10 -0.05 -0.05 -0.06 -0.01 0.08 0.13 -0.04 0.00 0.02 -0.04 0.05 0.14 -0.01 0.00 -0.02 -0.01 0.08 0.12 -0.03 0.08 0.19 0.00 0.04 0.04 -0.04 -0.11 -0.24 -0.08 -0.05 -0.01 0.02 0.05 0.06 0.12 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